CUDA BFGSTS Beginning of optimization cycle 1. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -4.0475 -3.9389 -4.1561 -10088.6831718 -10088.6837663 -10088.6834671 Predicted gradient component = 0.2972539514 Function value and RMS = -3.9389135767 2.1498570093 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0071773773 ,factor on device: 0.0071773773 ,G norm: 139.3266581595 Proposed step size: 13.9326658160 D,D2,D3,E+,E-,E = 4.77768 4.87372 4.68165 -10088.683176804334 -10088.683752555400 -10088.683467068709 Predicted gradient component = 0.2878755331 New energy: 4.8737229633 Function increased from -3.9389135767 to 4.8737229633 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -5.17536 -5.10373 -5.24699 -10088.683173220605 -10088.683766092174 -10088.683467068709 Predicted gradient component = 0.2964357845 New energy: -5.1037273640 LBFGS step = 0.010000000 Function value and RMS = -5.1037273640 1.4475322322 after 1 LBFGS steps Eigenvalue % change = 22.822805848 Proposed step size: 0.021315051 D,D2,D3,E+,E-,E = -6.19981 -6.11283 -6.28680 -10088.683168125339 -10088.683772211894 -10088.683467068709 Predicted gradient component = 0.3020432778 New energy: -6.1128289485 LBFGS step = 0.021315051 Function value and RMS = -6.1128289485 0.1803068420 after 2 LBFGS steps Eigenvalue % change = 16.507930992 Proposed step size: 0.002710639 D,D2,D3,E+,E-,E = -6.24638 -6.14104 -6.35173 -10088.683166182600 -10088.683774201199 -10088.683467068709 Predicted gradient component = 0.3040092997 New energy: -6.1410352142 LBFGS step = 0.002710639 Function value and RMS = -6.1410352142 0.1609876177 after 3 LBFGS steps Eigenvalue % change = 0.459307995 Proposed step size: 0.024468078 D,D2,D3,E+,E-,E = -6.39260 -6.26125 -6.52394 -10088.683157846332 -10088.683782683685 -10088.683467068709 Predicted gradient component = 0.3124186769 New energy: -6.2612539740 LBFGS step = 0.024468078 Function value and RMS = -6.2612539740 0.2781964781 after 4 LBFGS steps Eigenvalue % change = 1.920042859 Proposed step size: 0.019747095 D,D2,D3,E+,E-,E = -6.26966 -6.29356 -6.24577 -10088.683159907348 -10088.683780499734 -10088.683467068709 Predicted gradient component = 0.3102961928 New energy: -6.2935578502 LBFGS step = 0.019747095 Function value and RMS = -6.2935578502 0.4953714371 after 5 LBFGS steps Eigenvalue % change = 0.513284806 Proposed step size: 0.003672835 D,D2,D3,E+,E-,E = -6.34603 -6.36448 -6.32758 -10088.683160514571 -10088.683779968880 -10088.683467068709 Predicted gradient component = 0.3097271547 New energy: -6.3644815467 LBFGS step = 0.003672835 Function value and RMS = -6.3644815467 0.2494892080 after 6 LBFGS steps Eigenvalue % change = 1.114367226 Proposed step size: 0.010192719 D,D2,D3,E+,E-,E = -6.46245 -6.45041 -6.47449 -10088.683162426576 -10088.683778173290 -10088.683467068709 Predicted gradient component = 0.3078733571 New energy: -6.4504095358 LBFGS step = 0.010192719 Function value and RMS = -6.4504095358 0.1834655045 after 7 LBFGS steps Eigenvalue % change = 1.332132304 Proposed step size: 0.032603892 D,D2,D3,E+,E-,E = -6.68131 -6.60763 -6.75499 -10088.683165991679 -10088.683774827048 -10088.683467068709 Predicted gradient component = 0.3044176847 New energy: -6.6076254679 LBFGS step = 0.032603892 Function value and RMS = -6.6076254679 0.3883011061 after 8 LBFGS steps Eigenvalue % change = 2.379310583 Proposed step size: 0.061123917 D,D2,D3,E+,E-,E = -6.89365 -6.83812 -6.94918 -10088.683169942349 -10088.683771088719 -10088.683467068709 Predicted gradient component = 0.3005731851 New energy: -6.8381150669 LBFGS step = 0.061123917 Function value and RMS = -6.8381150669 0.5292954787 after 9 LBFGS steps Eigenvalue % change = 3.370659849 Proposed step size: 0.107887285 D,D2,D3,E+,E-,E = -7.24662 -7.19337 -7.29988 -10088.683176496997 -10088.683764887042 -10088.683467068709 Predicted gradient component = 0.2941950224 New energy: -7.1933656812 LBFGS step = 0.100000000 Function value and RMS = -7.1933656812 0.5643224619 after 10 LBFGS steps Eigenvalue % change = 4.938586888 Proposed step size: 0.183459554 D,D2,D3,E+,E-,E = -7.51391 -7.41714 -7.61068 -10088.683169949800 -10088.683771701530 -10088.683467068709 Predicted gradient component = 0.3008758649 New energy: -7.4171419278 LBFGS step = 0.100000000 Function value and RMS = -7.4171419278 0.4942836525 after 11 LBFGS steps Eigenvalue % change = 3.017014489 Proposed step size: 0.074254472 D,D2,D3,E+,E-,E = -7.62008 -7.64440 -7.59576 -10088.683181966655 -10088.683759790845 -10088.683467068709 Predicted gradient component = 0.2889120951 New energy: -7.6444039893 LBFGS step = 0.074254472 Function value and RMS = -7.6444039893 0.2931316308 after 12 LBFGS steps Eigenvalue % change = 2.972920607 Proposed step size: 0.026146669 D,D2,D3,E+,E-,E = -7.81100 -7.75322 -7.86879 -10088.683183003217 -10088.683758945204 -10088.683467068709 Predicted gradient component = 0.2879709937 New energy: -7.7532153838 LBFGS step = 0.026146669 Function value and RMS = -7.7532153838 0.2783617328 after 13 LBFGS steps Eigenvalue % change = 1.403435724 Proposed step size: 0.011560360 D,D2,D3,E+,E-,E = -7.84453 -7.81927 -7.86979 -10088.683177123778 -10088.683764858171 -10088.683467068709 Predicted gradient component = 0.2938671969 New energy: -7.8192686257 LBFGS step = 0.011560360 Function value and RMS = -7.8192686257 0.2493849548 after 14 LBFGS steps Eigenvalue % change = 0.844749619 Proposed step size: 0.017587398 D,D2,D3,E+,E-,E = -7.91624 -7.90311 -7.92937 -10088.683169815689 -10088.683772237971 -10088.683467068709 Predicted gradient component = 0.3012111410 New energy: -7.9031148005 LBFGS step = 0.017587398 Function value and RMS = -7.9031148005 0.2107851717 after 15 LBFGS steps Eigenvalue % change = 1.060925684 Proposed step size: 0.038538533 D,D2,D3,E+,E-,E = -7.89575 -7.93121 -7.86030 -10088.683161671273 -10088.683780361898 -10088.683467068709 Predicted gradient component = 0.3093453124 New energy: -7.9312072468 LBFGS step = 0.038538533 Function value and RMS = -7.9312072468 0.4660216303 after 16 LBFGS steps Eigenvalue % change = 0.354201390 Proposed step size: 0.016830027 D,D2,D3,E+,E-,E = -8.09506 -8.01140 -8.17871 -10088.683162747882 -10088.683779484592 -10088.683467068709 Predicted gradient component = 0.3083683550 New energy: -8.0113967383 LBFGS step = 0.016830027 Function value and RMS = -8.0113967383 0.1473839013 after 17 LBFGS steps Eigenvalue % change = 1.000942708 Proposed step size: 0.013677215 D,D2,D3,E+,E-,E = -8.22172 -8.03465 -8.40878 -10088.683163717389 -10088.683778641745 -10088.683467068709 Predicted gradient component = 0.3074621782 New energy: -8.0346516916 LBFGS step = 0.013677215 Function value and RMS = -8.0346516916 0.1193894126 after 18 LBFGS steps Eigenvalue % change = 0.289433247 Proposed step size: 0.019279784 D,D2,D3,E+,E-,E = -8.06153 -8.06225 -8.06081 -10088.683161980473 -10088.683780218475 -10088.683467068709 Predicted gradient component = 0.3091190010 New energy: -8.0622451153 LBFGS step = 0.019279784 Function value and RMS = -8.0622451153 0.1309434906 after 19 LBFGS steps Eigenvalue % change = 0.342254835 Proposed step size: 0.020025464 D,D2,D3,E+,E-,E = -8.09878 -8.08408 -8.11349 -10088.683155798353 -10088.683786437847 -10088.683467068709 Predicted gradient component = 0.3153197467 New energy: -8.0840767076 LBFGS step = 0.020025464 Function value and RMS = -8.0840767076 0.2511846678 after 20 LBFGS steps Eigenvalue % change = 0.270056719 Proposed step size: 0.009997249 D,D2,D3,E+,E-,E = -8.19191 -8.11193 -8.27190 -10088.683151998557 -10088.683790330775 -10088.683467068709 Predicted gradient component = 0.3191661090 New energy: -8.1119260139 LBFGS step = 0.009997249 Function value and RMS = -8.1119260139 0.0936033093 after 21 LBFGS steps Eigenvalue % change = 0.343313120 Proposed step size: 0.007032881 D,D2,D3,E+,E-,E = -8.11275 -8.12412 -8.10138 -10088.683149328455 -10088.683792921714 -10088.683467068709 Predicted gradient component = 0.3217966296 New energy: -8.1241191089 LBFGS step = 0.007032881 Function value and RMS = -8.1241191089 0.0725945747 after 22 LBFGS steps Eigenvalue % change = 0.150085133 Proposed step size: 0.007409824 D,D2,D3,E+,E-,E = -8.15000 -8.13528 -8.16473 -10088.683147393167 -10088.683794894256 -10088.683467068709 Predicted gradient component = 0.3237505443 New energy: -8.1352777289 LBFGS step = 0.007409824 Function value and RMS = -8.1352777289 0.0801806914 after 23 LBFGS steps Eigenvalue % change = 0.137163357 Proposed step size: 0.010198231 D,D2,D3,E+,E-,E = -8.30647 -8.14335 -8.46959 -10088.683147174306 -10088.683795269579 -10088.683467068709 Predicted gradient component = 0.3240476362 New energy: -8.1433453622 LBFGS step = 0.010198231 Function value and RMS = -8.1433453622 0.1430577056 after 24 LBFGS steps Eigenvalue % change = 0.099070258 Proposed step size: 0.006432916 D,D2,D3,E+,E-,E = -8.19284 -8.15192 -8.23377 -10088.683147452772 -10088.683794877492 -10088.683467068709 Predicted gradient component = 0.3237123601 New energy: -8.1519186065 LBFGS step = 0.006432916 Function value and RMS = -8.1519186065 0.0427207698 after 25 LBFGS steps Eigenvalue % change = 0.105168424 Proposed step size: 0.003557188 D,D2,D3,E+,E-,E = -8.22544 -8.15395 -8.29693 -10088.683148359880 -10088.683794002980 -10088.683467068709 Predicted gradient component = 0.3228215501 New energy: -8.1539476034 LBFGS step = 0.003557188 Function value and RMS = -8.1539476034 0.0304902885 after 26 LBFGS steps Eigenvalue % change = 0.024883615 Proposed step size: 0.003713522 D,D2,D3,E+,E-,E = -8.16397 -8.15630 -8.17165 -10088.683148907498 -10088.683793393895 -10088.683467068709 Predicted gradient component = 0.3222431988 New energy: -8.1563000823 LBFGS step = 0.003713522 Function value and RMS = -8.1563000823 0.0342250797 after 27 LBFGS steps Eigenvalue % change = 0.028842476 Proposed step size: 0.004424028 D,D2,D3,E+,E-,E = -8.20402 -8.15789 -8.25015 -10088.683148531243 -10088.683793810196 -10088.683467068709 Predicted gradient component = 0.3226394765 New energy: -8.1578933185 LBFGS step = 0.004424028 Function value and RMS = -8.1578933185 0.0716449462 after 28 LBFGS steps Eigenvalue % change = 0.019529995 Proposed step size: 0.001659695 D,D2,D3,E+,E-,E = -8.32882 -8.16011 -8.49753 -10088.683148175478 -10088.683794290759 -10088.683467068709 Predicted gradient component = 0.3230576403 New energy: -8.1601090103 LBFGS step = 0.001659695 Function value and RMS = -8.1601090103 0.0300656014 after 29 LBFGS steps Eigenvalue % change = 0.027152723 Proposed step size: 0.002361928 D,D2,D3,E+,E-,E = -8.22637 -8.16118 -8.29156 -10088.683147352189 -10088.683795011602 -10088.683467068709 Predicted gradient component = 0.3238297068 New energy: -8.1611834905 LBFGS step = 0.002361928 Function value and RMS = -8.1611834905 0.0212624436 after 30 LBFGS steps Eigenvalue % change = 0.013165740 Proposed step size: 0.002122165 D,D2,D3,E+,E-,E = -8.22358 -8.16203 -8.28513 -10088.683146707714 -10088.683795653284 -10088.683467068709 Predicted gradient component = 0.3244727850 New energy: -8.1620294618 LBFGS step = 0.002122165 Function value and RMS = -8.1620294618 0.0236523553 after 31 LBFGS steps Eigenvalue % change = 0.010364718 Proposed step size: 0.002962619 D,D2,D3,E+,E-,E = -8.27760 -8.16309 -8.39210 -10088.683146514930 -10088.683795900084 -10088.683467068709 Predicted gradient component = 0.3246925771 New energy: -8.1630887235 LBFGS step = 0.002962619 Function value and RMS = -8.1630887235 0.0365496892 after 32 LBFGS steps Eigenvalue % change = 0.012976236 Proposed step size: 0.002650841 D,D2,D3,E+,E-,E = -8.25617 -8.16391 -8.34844 -10088.683146539144 -10088.683795854449 -10088.683467068709 Predicted gradient component = 0.3246576525 New energy: -8.1639061013 LBFGS step = 0.002650841 Function value and RMS = -8.1639061013 0.0213422954 after 33 LBFGS steps Eigenvalue % change = 0.010012093 Proposed step size: 0.001196120 D,D2,D3,E+,E-,E = -8.22544 -8.16429 -8.28659 -10088.683146927506 -10088.683795435354 -10088.683467068709 Predicted gradient component = 0.3242539242 New energy: -8.1642926295 LBFGS step = 0.001196120 Function value and RMS = -8.1642926295 0.0128568562 after 34 LBFGS steps Eigenvalue % change = 0.004734375 Proposed step size: 0.001586542 D,D2,D3,E+,E-,E = -8.24872 -8.16467 -8.33278 -10088.683147544041 -10088.683794842102 -10088.683467068709 Predicted gradient component = 0.3236490302 New energy: -8.1646705181 LBFGS step = 0.001586542 Function value and RMS = -8.1646705181 0.0148690334 after 35 LBFGS steps Eigenvalue % change = 0.004628339 Proposed step size: 0.001327903 D,D2,D3,E+,E-,E = -8.28411 -8.16503 -8.40320 -10088.683147858828 -10088.683794562705 -10088.683467068709 Predicted gradient component = 0.3233519383 New energy: -8.1650277116 LBFGS step = 0.001327903 Function value and RMS = -8.1650277116 0.0210580157 after 36 LBFGS steps Eigenvalue % change = 0.004374676 Proposed step size: 0.001849822 D,D2,D3,E+,E-,E = -8.29436 -8.16554 -8.42318 -10088.683148002252 -10088.683794429526 -10088.683467068709 Predicted gradient component = 0.3232136369 New energy: -8.1655383343 LBFGS step = 0.001849822 Function value and RMS = -8.1655383343 0.0177273456 after 37 LBFGS steps Eigenvalue % change = 0.006253387 Proposed step size: 0.003532226 D,D2,D3,E+,E-,E = -8.21520 -8.16569 -8.26470 -10088.683148019016 -10088.683794333600 -10088.683467068709 Predicted gradient component = 0.3231572919 New energy: -8.1656917196 LBFGS step = 0.003532226 Function value and RMS = -8.1656917196 0.0410971584 after 38 LBFGS steps Eigenvalue % change = 0.001878411 Proposed step size: 0.000861231 D,D2,D3,E+,E-,E = -8.25431 -8.16628 -8.34234 -10088.683147737756 -10088.683794653974 -10088.683467068709 Predicted gradient component = 0.3234581091 New energy: -8.1662815680 LBFGS step = 0.000861231 Function value and RMS = -8.1662815680 0.0107089658 after 39 LBFGS steps Eigenvalue % change = 0.007222975 Proposed step size: 0.000324773 D,D2,D3,E+,E-,E = -8.21799 -8.16640 -8.26958 -10088.683147601783 -10088.683794753626 -10088.683467068709 Predicted gradient component = 0.3235759214 New energy: -8.1664036942 LBFGS step = 0.000324773 Function value and RMS = -8.1664036942 0.0086988395 after 40 LBFGS steps Eigenvalue % change = 0.001495470 Proposed step size: 0.001139807 D,D2,D3,E+,E-,E = -8.23848 -8.16665 -8.31031 -10088.683147598989 -10088.683794776909 -10088.683467068709 Predicted gradient component = 0.3235889599 New energy: -8.1666506336 LBFGS step = 0.001139807 Function value and RMS = -8.1666506336 0.0100474958 after 41 LBFGS steps Eigenvalue % change = 0.003023754 Proposed step size: 0.001692540 D,D2,D3,E+,E-,E = -8.25524 -8.16653 -8.34396 -10088.683147802949 -10088.683794589713 -10088.683467068709 Predicted gradient component = 0.3233933821 New energy: -8.1665286630 LBFGS step = 0.001692540 Function value and RMS = -8.1665286630 0.0310448566 after 42 LBFGS steps Eigenvalue % change = 0.001493542 Proposed step size: 0.000482950 D,D2,D3,E+,E-,E = -8.26735 -8.16682 -8.36788 -10088.683147815987 -10088.683794588782 -10088.683467068709 Predicted gradient component = 0.3233863972 New energy: -8.1668168063 LBFGS step = 0.000482950 Function value and RMS = -8.1668168063 0.0068081532 after 43 LBFGS steps Eigenvalue % change = 0.003528220 Proposed step size: 0.000259675 D,D2,D3,E+,E-,E = -8.20309 -8.16685 -8.23932 -10088.683147870935 -10088.683794469573 -10088.683467068709 Predicted gradient component = 0.3232993186 New energy: -8.1668535687 LBFGS step = 0.000259675 Function value and RMS = -8.1668535687 0.0048751321 after 44 LBFGS steps Eigenvalue % change = 0.000450141 Proposed step size: 0.000750485 D,D2,D3,E+,E-,E = -8.24407 -8.16693 -8.32120 -10088.683147985488 -10088.683794395998 -10088.683467068709 Predicted gradient component = 0.3232052550 New energy: -8.1669323852 LBFGS step = 0.000750485 Function value and RMS = -8.1669323852 0.0056392825 after 45 LBFGS steps Eigenvalue % change = 0.000965069 Proposed step size: 0.000633449 D,D2,D3,E+,E-,E = -8.25338 -8.16701 -8.33975 -10088.683148048818 -10088.683794341981 -10088.683467068709 Predicted gradient component = 0.3231465816 New energy: -8.1670072120 LBFGS step = 0.000633449 Function value and RMS = -8.1670072120 0.0061852777 after 46 LBFGS steps Eigenvalue % change = 0.000916209 Proposed step size: 0.001744171 D,D2,D3,E+,E-,E = -8.18353 -8.16690 -8.20016 -10088.683147976175 -10088.683794344775 -10088.683467068709 Predicted gradient component = 0.3231843002 New energy: -8.1669022357 LBFGS step = 0.001744171 Function value and RMS = -8.1669022357 0.0276507691 after 47 LBFGS steps Eigenvalue % change = 0.001285388 Proposed step size: 0.000491385 D,D2,D3,E+,E-,E = -8.22544 -8.16713 -8.28375 -10088.683147933334 -10088.683794429526 -10088.683467068709 Predicted gradient component = 0.3232480958 New energy: -8.1671292883 LBFGS step = 0.000491385 Function value and RMS = -8.1671292883 0.0048564585 after 48 LBFGS steps Eigenvalue % change = 0.002780078 Proposed step size: 0.000156186 D,D2,D3,E+,E-,E = -8.33627 -8.16715 -8.50539 -10088.683147972450 -10088.683794501238 -10088.683467068709 Predicted gradient component = 0.3232643940 New energy: -8.1671515407 LBFGS step = 0.000156186 Function value and RMS = -8.1671515407 0.0035954239 after 49 LBFGS steps Eigenvalue % change = 0.000272463 Proposed step size: 0.000491165 D,D2,D3,E+,E-,E = -8.27294 -8.16720 -8.37868 -10088.683147887699 -10088.683794522658 -10088.683467068709 Predicted gradient component = 0.3233174793 New energy: -8.1671993524 LBFGS step = 0.000491165 Function value and RMS = -8.1671993524 0.0041964611 after 50 LBFGS steps Eigenvalue % change = 0.000585411 Proposed step size: 0.000601169 D,D2,D3,E+,E-,E = -8.30181 -8.16724 -8.43638 -10088.683147905394 -10088.683794533834 -10088.683467068709 Predicted gradient component = 0.3233142197 New energy: -8.1672393395 LBFGS step = 0.000601169 Function value and RMS = -8.1672393395 0.0061087755 after 51 LBFGS steps Eigenvalue % change = 0.000489604 Proposed step size: 0.000938116 D,D2,D3,E+,E-,E = -8.20309 -8.16728 -8.23890 -10088.683147851378 -10088.683794489130 -10088.683467068709 Predicted gradient component = 0.3233188763 New energy: -8.1672757397 LBFGS step = 0.000938116 Function value and RMS = -8.1672757397 0.0045972140 after 52 LBFGS steps Eigenvalue % change = 0.000445683 Proposed step size: 0.000171195 D,D2,D3,E+,E-,E = -8.10344 -8.16730 -8.03958 -10088.683147843927 -10088.683794396929 -10088.683467068709 Predicted gradient component = 0.3232765011 New energy: -8.1672971404 LBFGS step = 0.000171195 Function value and RMS = -8.1672971404 0.0027106639 after 53 LBFGS steps Eigenvalue % change = 0.000262029 Proposed step size: 0.000221530 D,D2,D3,E+,E-,E = -8.18167 -8.16731 -8.19602 -10088.683147868142 -10088.683794450946 -10088.683467068709 Predicted gradient component = 0.3232914023 New energy: -8.1673136824 LBFGS step = 0.000221530 Function value and RMS = -8.1673136824 0.0030054428 after 54 LBFGS steps Eigenvalue % change = 0.000202539 Proposed step size: 0.000276157 D,D2,D3,E+,E-,E = -8.22451 -8.16733 -8.28169 -10088.683147864416 -10088.683794497512 -10088.683467068709 Predicted gradient component = 0.3233165480 New energy: -8.1673260933 LBFGS step = 0.000276157 Function value and RMS = -8.1673260933 0.0038539536 after 55 LBFGS steps Eigenvalue % change = 0.000151957 Proposed step size: 0.000283062 D,D2,D3,E+,E-,E = -8.31299 -8.16734 -8.45863 -10088.683147883974 -10088.683794566430 -10088.683467068709 Predicted gradient component = 0.3233412281 New energy: -8.1673402427 LBFGS step = 0.000283062 Function value and RMS = -8.1673402427 0.0023263327 after 56 LBFGS steps Eigenvalue % change = 0.000173244 Proposed step size: 0.000350236 D,D2,D3,E+,E-,E = -8.24593 -8.16735 -8.32451 -10088.683147772215 -10088.683794611134 -10088.683467068709 Predicted gradient component = 0.3234194592 New energy: -8.1673524395 LBFGS step = 0.000350236 Function value and RMS = -8.1673524395 0.0023017044 after 57 LBFGS steps Eigenvalue % change = 0.000149336 Proposed step size: 0.000283825 D,D2,D3,E+,E-,E = -8.22358 -8.16736 -8.27980 -10088.683147785254 -10088.683794575743 -10088.683467068709 Predicted gradient component = 0.3233952448 New energy: -8.1673582137 LBFGS step = 0.000283825 Function value and RMS = -8.1673582137 0.0033780526 after 58 LBFGS steps Eigenvalue % change = 0.000070698 Proposed step size: 0.000070526 D,D2,D3,E+,E-,E = -8.28505 -8.16736 -8.40273 -10088.683147802949 -10088.683794619516 -10088.683467068709 Predicted gradient component = 0.3234082833 New energy: -8.1673642725 LBFGS step = 0.000070526 Function value and RMS = -8.1673642725 0.0019090122 after 59 LBFGS steps Eigenvalue % change = 0.000074183 Proposed step size: 0.000155930 D,D2,D3,E+,E-,E = -8.24686 -8.16737 -8.32635 -10088.683147813194 -10088.683794571087 -10088.683467068709 Predicted gradient component = 0.3233789466 New energy: -8.1673704246 LBFGS step = 0.000155930 Function value and RMS = -8.1673704246 0.0014424451 after 60 LBFGS steps Eigenvalue % change = 0.000075326 Proposed step size: 0.000122237 D,D2,D3,E+,E-,E = -8.30274 -8.16737 -8.43811 -10088.683147883974 -10088.683794556186 -10088.683467068709 Predicted gradient component = 0.3233361058 New energy: -8.1673739460 LBFGS step = 0.000122237 Function value and RMS = -8.1673739460 0.0016180068 after 61 LBFGS steps Eigenvalue % change = 0.000043115 Proposed step size: 0.000361327 D,D2,D3,E+,E-,E = -8.28039 -8.16738 -8.39340 -10088.683147894219 -10088.683794523589 -10088.683467068709 Predicted gradient component = 0.3233146854 New energy: -8.1673789983 LBFGS step = 0.000361327 Function value and RMS = -8.1673789983 0.0032910512 after 62 LBFGS steps Eigenvalue % change = 0.000061859 Proposed step size: 0.000124524 D,D2,D3,E+,E-,E = -8.27946 -8.16738 -8.39153 -10088.683147910982 -10088.683794505894 -10088.683467068709 Predicted gradient component = 0.3232974559 New energy: -8.1673846879 LBFGS step = 0.000124524 Function value and RMS = -8.1673846879 0.0014102117 after 63 LBFGS steps Eigenvalue % change = 0.000069663 Proposed step size: 0.000073003 D,D2,D3,E+,E-,E = -8.21799 -8.16739 -8.26859 -10088.683147863485 -10088.683794491924 -10088.683467068709 Predicted gradient component = 0.3233142197 New energy: -8.1673872554 LBFGS step = 0.000073003 Function value and RMS = -8.1673872554 0.0011683887 after 64 LBFGS steps Eigenvalue % change = 0.000031435 Proposed step size: 0.000123005 D,D2,D3,E+,E-,E = -8.23103 -8.16739 -8.29467 -10088.683147881180 -10088.683794487268 -10088.683467068709 Predicted gradient component = 0.3233030438 New energy: -8.1673900671 LBFGS step = 0.000123005 Function value and RMS = -8.1673900671 0.0011990210 after 65 LBFGS steps Eigenvalue % change = 0.000034426 Proposed step size: 0.000213832 D,D2,D3,E+,E-,E = -8.17515 -8.16739 -8.18291 -10088.683147849515 -10088.683794463053 -10088.683467068709 Predicted gradient component = 0.3233067691 New energy: -8.1673902979 LBFGS step = 0.000213832 Function value and RMS = -8.1673902979 0.0031040267 after 66 LBFGS steps Eigenvalue % change = 0.000002826 Proposed step size: 0.000035136 D,D2,D3,E+,E-,E = -8.20868 -8.16739 -8.24996 -10088.683147874661 -10088.683794471435 -10088.683467068709 Predicted gradient component = 0.3232983872 New energy: -8.1673933831 LBFGS step = 0.000035136 Function value and RMS = -8.1673933831 0.0008623673 after 67 LBFGS steps Eigenvalue % change = 0.000037774 Proposed step size: 0.000030730 D,D2,D3,E+,E-,E = -8.20961 -8.16739 -8.25182 -10088.683147874661 -10088.683794472367 -10088.683467068709 Predicted gradient component = 0.3232988529 New energy: -8.1673941214 LBFGS step = 0.000030730 Function value and RMS = -8.1673941214 0.0005671943 after 68 LBFGS steps Eigenvalue % change = 0.000009040 Proposed step size: 0.000060815 D,D2,D3,E+,E-,E = -8.17887 -8.16739 -8.19035 -10088.683147906326 -10088.683794409968 -10088.683467068709 Predicted gradient component = 0.3232518211 New energy: -8.1673949471 LBFGS step = 0.000060815 Function value and RMS = -8.1673949471 0.0006320164 after 69 LBFGS steps Eigenvalue % change = 0.000010109 Proposed step size: 0.000074378 D,D2,D3,E+,E-,E = -8.22358 -8.16740 -8.27976 -10088.683147884905 -10088.683794476092 -10088.683467068709 Predicted gradient component = 0.3232955933 New energy: -8.1673959185 LBFGS step = 0.000074378 Function value and RMS = -8.1673959185 0.0007954090 after 70 LBFGS steps Eigenvalue % change = 0.000011894 Proposed step size: 0.000156649 D,D2,D3,E+,E-,E = -8.21613 -8.16740 -8.26486 -10088.683147908188 -10088.683794445358 -10088.683467068709 Predicted gradient component = 0.3232685849 New energy: -8.1673965685 LBFGS step = 0.000156649 Function value and RMS = -8.1673965685 0.0012164243 after 71 LBFGS steps Eigenvalue % change = 0.000007958 Proposed step size: 0.000026732 D,D2,D3,E+,E-,E = -8.23010 -8.16740 -8.29280 -10088.683147897013 -10088.683794470504 -10088.683467068709 Predicted gradient component = 0.3232867457 New energy: -8.1673973816 LBFGS step = 0.000026732 Function value and RMS = -8.1673973816 0.0004588661 after 72 LBFGS steps Eigenvalue % change = 0.000009955 Proposed step size: 0.000020343 D,D2,D3,E+,E-,E = -8.24966 -8.16740 -8.33191 -10088.683147899806 -10088.683794487268 -10088.683467068709 Predicted gradient component = 0.3232937306 New energy: -8.1673976900 LBFGS step = 0.000020343 Function value and RMS = -8.1673976900 0.0004405113 after 73 LBFGS steps Eigenvalue % change = 0.000003777 Proposed step size: 0.000043921 D,D2,D3,E+,E-,E = -8.23569 -8.16740 -8.30397 -10088.683147875592 -10088.683794497512 -10088.683467068709 Predicted gradient component = 0.3233109601 New energy: -8.1673981564 LBFGS step = 0.000043921 Function value and RMS = -8.1673981564 0.0005737690 after 74 LBFGS steps Eigenvalue % change = 0.000005710 Proposed step size: 0.000097897 D,D2,D3,E+,E-,E = -8.27387 -8.16740 -8.38034 -10088.683147928677 -10088.683794482611 -10088.683467068709 Predicted gradient component = 0.3232769668 New energy: -8.1673984538 LBFGS step = 0.000097897 Function value and RMS = -8.1673984538 0.0011065176 after 75 LBFGS steps Eigenvalue % change = 0.000003641 Proposed step size: 0.000022808 D,D2,D3,E+,E-,E = -8.24872 -8.16740 -8.33005 -10088.683147925884 -10088.683794460259 -10088.683467068709 Predicted gradient component = 0.3232671879 New energy: -8.1673989850 LBFGS step = 0.000022808 Function value and RMS = -8.1673989850 0.0003910644 after 76 LBFGS steps Eigenvalue % change = 0.000006505 Proposed step size: 0.000026230 D,D2,D3,E+,E-,E = -8.28132 -8.16740 -8.39524 -10088.683147931471 -10088.683794487268 -10088.683467068709 Predicted gradient component = 0.3232778981 New energy: -8.1673991830 LBFGS step = 0.000026230 Function value and RMS = -8.1673991830 0.0003264779 after 77 LBFGS steps Eigenvalue % change = 0.000002424 Proposed step size: 0.000038034 D,D2,D3,E+,E-,E = -8.31019 -8.16740 -8.45298 -10088.683147935197 -10088.683794512413 -10088.683467068709 Predicted gradient component = 0.3232886083 New energy: -8.1673993931 LBFGS step = 0.000038034 Function value and RMS = -8.1673993931 0.0003714177 after 78 LBFGS steps Eigenvalue % change = 0.000002572 Proposed step size: 0.000072218 D,D2,D3,E+,E-,E = -8.26269 -8.16740 -8.35799 -10088.683147937991 -10088.683794462122 -10088.683467068709 Predicted gradient component = 0.3232620656 New energy: -8.1673997345 LBFGS step = 0.000072218 Function value and RMS = -8.1673997345 0.0007216440 after 79 LBFGS steps Eigenvalue % change = 0.000004180 Proposed step size: 0.000059149 D,D2,D3,E+,E-,E = -8.27014 -8.16740 -8.37289 -10088.683147924021 -10088.683794483542 -10088.683467068709 Predicted gradient component = 0.3232797608 New energy: -8.1674000490 LBFGS step = 0.000059149 Function value and RMS = -8.1674000490 0.0003539419 after 80 LBFGS steps Eigenvalue % change = 0.000003850 Proposed step size: 0.000013051 D,D2,D3,E+,E-,E = -8.19936 -8.16740 -8.23133 -10088.683147889562 -10088.683794447221 -10088.683467068709 Predicted gradient component = 0.3232788295 New energy: -8.1674001549 LBFGS step = 0.000013051 Function value and RMS = -8.1674001549 0.0002019994 after 81 LBFGS steps Eigenvalue % change = 0.000001297 Diagonal inverse Hessian elements = 0.0003125946 Reason for termination: Convergence achieved Smallest eigenvalue converged in 81 steps value is -8.167400 overlap 0.872271 EF step uphill of magnitude 0.039518 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.323263 -8.167400 0.039518 0.220000 0.198763 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.6764461035 0.0517927989 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.2979243319 ,factor on device: 0.2979243319 ,G norm: 3.3565569945 Proposed step size: 0.3356556995 New energy: -10080.2303456869 Function increased from -10088.6764461035 to -10080.2303456869 - reducing step size to 0.0100000000 New energy: -10088.6222389163 Function increased from -10088.6764461035 to -10088.6222389163 - reducing step size to 0.0010000000 New energy: -10088.6789250504 LBFGS step = 0.001000000 Function value and RMS = -10088.6789250504 0.0256930160 after 1 LBFGS steps Proposed step size: 0.0011336498 New energy: -10088.6800135542 LBFGS step = 0.001133650 Function value and RMS = -10088.6800135542 0.0111061721 after 2 LBFGS steps Proposed step size: 0.0006404760 New energy: -10088.6803640630 LBFGS step = 0.000640476 Function value and RMS = -10088.6803640630 0.0113785180 after 3 LBFGS steps Diagonal inverse Hessian elements = 0.0010252923 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0113820 Beginning of optimization cycle 2. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -5.31413 -5.26535 -5.36290 -10088.680385083891 -10088.680348356254 -10088.680364063010 Predicted gradient component = -0.0183638185 Function value and RMS = -5.2653541601 2.6683201224 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0057827900 ,factor on device: 0.0057827900 ,G norm: 172.9269081351 Proposed step size: 17.2926908135 D,D2,D3,E+,E-,E = 0.25425 0.29380 0.21471 -10088.680361553095 -10088.680366318673 -10088.680364063010 Predicted gradient component = 0.0023827888 New energy: 0.2937956232 Function increased from -5.2653541601 to 0.2937956232 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -6.80704 -6.76540 -6.84868 -10088.680383743718 -10088.680351189338 -10088.680364063010 Predicted gradient component = -0.0162771903 New energy: -6.7653957370 LBFGS step = 0.010000000 Function value and RMS = -6.7653957370 1.9622295864 after 1 LBFGS steps Eigenvalue % change = 22.172266564 Proposed step size: 0.028398735 D,D2,D3,E+,E-,E = -8.63150 -8.56962 -8.69338 -10088.680377861485 -10088.680358896032 -10088.680364063010 Predicted gradient component = -0.0094827265 New energy: -8.5696168427 LBFGS step = 0.028398735 Function value and RMS = -8.5696168427 0.1261117084 after 2 LBFGS steps Eigenvalue % change = 21.053696319 Proposed step size: 0.001811846 D,D2,D3,E+,E-,E = -8.62032 -8.58216 -8.65848 -10088.680377704091 -10088.680359042250 -10088.680364063010 Predicted gradient component = -0.0093309209 New energy: -8.5821628394 LBFGS step = 0.001811846 Function value and RMS = -8.5821628394 0.0950166435 after 3 LBFGS steps Eigenvalue % change = 0.146186887 Proposed step size: 0.007635898 D,D2,D3,E+,E-,E = -8.62312 -8.60728 -8.63895 -10088.680377912708 -10088.680358836427 -10088.680364063010 Predicted gradient component = -0.0095381401 New energy: -8.6072799853 LBFGS step = 0.007635898 Function value and RMS = -8.6072799853 0.0574289445 after 4 LBFGS steps Eigenvalue % change = 0.291812814 Proposed step size: 0.004674769 D,D2,D3,E+,E-,E = -8.61939 -8.60678 -8.63200 -10088.680377005599 -10088.680359739810 -10088.680364063010 Predicted gradient component = -0.0086328946 New energy: -8.6067833411 LBFGS step = 0.004674769 Function value and RMS = -8.6067833411 0.1497187541 after 5 LBFGS steps Eigenvalue % change = 0.005770381 Proposed step size: 0.001361209 D,D2,D3,E+,E-,E = -8.60449 -8.61399 -8.59499 -10088.680377144367 -10088.680359586142 -10088.680364063010 Predicted gradient component = -0.0087791122 New energy: -8.6139857632 LBFGS step = 0.001361209 Function value and RMS = -8.6139857632 0.0441278198 after 6 LBFGS steps Eigenvalue % change = 0.083613118 Proposed step size: 0.000895621 D,D2,D3,E+,E-,E = -8.63243 -8.61572 -8.64913 -10088.680376960896 -10088.680359797552 -10088.680364063010 Predicted gradient component = -0.0085816719 New energy: -8.6157231622 LBFGS step = 0.000895621 Function value and RMS = -8.6157231622 0.0322568798 after 7 LBFGS steps Eigenvalue % change = 0.020165446 Proposed step size: 0.002831630 D,D2,D3,E+,E-,E = -8.65292 -8.61892 -8.68692 -10088.680376040749 -10088.680360738188 -10088.680364063010 Predicted gradient component = -0.0076512806 New energy: -8.6189208232 LBFGS step = 0.002831630 Function value and RMS = -8.6189208232 0.0446558820 after 8 LBFGS steps Eigenvalue % change = 0.037100480 Proposed step size: 0.003671175 D,D2,D3,E+,E-,E = -8.67154 -8.62244 -8.72065 -10088.680374575779 -10088.680362221785 -10088.680364063010 Predicted gradient component = -0.0061769970 New energy: -8.6224409787 LBFGS step = 0.003671175 Function value and RMS = -8.6224409787 0.0486045971 after 9 LBFGS steps Eigenvalue % change = 0.040825510 Proposed step size: 0.008781952 D,D2,D3,E+,E-,E = -8.68645 -8.62106 -8.75184 -10088.680370600894 -10088.680366211571 -10088.680364063010 Predicted gradient component = -0.0021946616 New energy: -8.6210550919 Function increased from -8.6224409787 to -8.6210550919 - reducing step size to 0.0008781952 D,D2,D3,E+,E-,E = -8.71252 -8.62330 -8.80174 -10088.680374210700 -10088.680362627842 -10088.680364063010 Predicted gradient component = -0.0057914294 New energy: -8.6233007191 LBFGS step = 0.000878195 Function value and RMS = -8.6233007191 0.0474441939 after 10 LBFGS steps Eigenvalue % change = 0.009969969 Proposed step size: 0.007173421 D,D2,D3,E+,E-,E = -8.66689 -8.62786 -8.70592 -10088.680370812304 -10088.680365980603 -10088.680364063010 Predicted gradient component = -0.0024158508 New energy: -8.6278576813 LBFGS step = 0.007173421 Function value and RMS = -8.6278576813 0.0299842957 after 11 LBFGS steps Eigenvalue % change = 0.052816845 Proposed step size: 0.003516554 D,D2,D3,E+,E-,E = -8.58493 -8.63000 -8.53986 -10088.680369148031 -10088.680367562920 -10088.680364063010 Predicted gradient component = -0.0007925555 New energy: -8.6300041336 LBFGS step = 0.003516554 Function value and RMS = -8.6300041336 0.0248544993 after 12 LBFGS steps Eigenvalue % change = 0.024871973 Proposed step size: 0.002874607 D,D2,D3,E+,E-,E = -8.60915 -8.62973 -8.58856 -10088.680367905647 -10088.680368829519 -10088.680364063010 Predicted gradient component = 0.0004619360 New energy: -8.6297274025 LBFGS step = 0.002874607 Function value and RMS = -8.6297274025 0.0619006327 after 13 LBFGS steps Eigenvalue % change = 0.003206718 Proposed step size: 0.001190257 D,D2,D3,E+,E-,E = -8.62405 -8.63094 -8.61715 -10088.680368437432 -10088.680368312635 -10088.680364063010 Predicted gradient component = -0.0000623986 New energy: -8.6309404337 LBFGS step = 0.001190257 Function value and RMS = -8.6309404337 0.0104247860 after 14 LBFGS steps Eigenvalue % change = 0.014054450 Proposed step size: 0.000236942 D,D2,D3,E+,E-,E = -8.65478 -8.63102 -8.67854 -10088.680368540809 -10088.680368239991 -10088.680364063010 Predicted gradient component = -0.0001504086 New energy: -8.6310192618 LBFGS step = 0.000236942 Function value and RMS = -8.6310192618 0.0089436827 after 15 LBFGS steps Eigenvalue % change = 0.000913312 Proposed step size: 0.001270005 D,D2,D3,E+,E-,E = -8.63243 -8.63140 -8.63346 -10088.680368592031 -10088.680368166417 -10088.680364063010 Predicted gradient component = -0.0002128072 New energy: -8.6313976182 LBFGS step = 0.001270005 Function value and RMS = -8.6313976182 0.0136676786 after 16 LBFGS steps Eigenvalue % change = 0.004383489 Proposed step size: 0.001422303 D,D2,D3,E+,E-,E = -8.66037 -8.63152 -8.68922 -10088.680368302390 -10088.680368483998 -10088.680364063010 Predicted gradient component = 0.0000908040 New energy: -8.6315214198 LBFGS step = 0.001422303 Function value and RMS = -8.6315214198 0.0232490951 after 17 LBFGS steps Eigenvalue % change = 0.001434296 Proposed step size: 0.000417536 D,D2,D3,E+,E-,E = -8.67248 -8.63173 -8.71322 -10088.680368135683 -10088.680368662812 -10088.680364063010 Predicted gradient component = 0.0002635643 New energy: -8.6317274962 LBFGS step = 0.000417536 Function value and RMS = -8.6317274962 0.0099370042 after 18 LBFGS steps Eigenvalue % change = 0.002387429 Proposed step size: 0.000719264 D,D2,D3,E+,E-,E = -8.65106 -8.63185 -8.67026 -10088.680367912166 -10088.680368864909 -10088.680364063010 Predicted gradient component = 0.0004763715 New energy: -8.6318468902 LBFGS step = 0.000719264 Function value and RMS = -8.6318468902 0.0065305305 after 19 LBFGS steps Eigenvalue % change = 0.001383181 Proposed step size: 0.000760148 D,D2,D3,E+,E-,E = -8.63802 -8.63195 -8.64408 -10088.680367718451 -10088.680369045585 -10088.680364063010 Predicted gradient component = 0.0006635673 New energy: -8.6319488742 LBFGS step = 0.000760148 Function value and RMS = -8.6319488742 0.0072236367 after 20 LBFGS steps Eigenvalue % change = 0.001181471 Proposed step size: 0.001019264 D,D2,D3,E+,E-,E = -8.62870 -8.63208 -8.62533 -10088.680367610417 -10088.680369144306 -10088.680364063010 Predicted gradient component = 0.0007669441 New energy: -8.6320803628 LBFGS step = 0.001019264 Function value and RMS = -8.6320803628 0.0105379556 after 21 LBFGS steps Eigenvalue % change = 0.001523255 Proposed step size: 0.001392278 D,D2,D3,E+,E-,E = -8.68738 -8.63218 -8.74257 -10088.680367491208 -10088.680369322188 -10088.680364063010 Predicted gradient component = 0.0009154901 New energy: -8.6321800183 LBFGS step = 0.001392278 Function value and RMS = -8.6321800183 0.0095218408 after 22 LBFGS steps Eigenvalue % change = 0.001154465 Proposed step size: 0.000318358 D,D2,D3,E+,E-,E = -8.64733 -8.63226 -8.66240 -10088.680367539637 -10088.680369233713 -10088.680364063010 Predicted gradient component = 0.0008470379 New energy: -8.6322617076 LBFGS step = 0.000318358 Function value and RMS = -8.6322617076 0.0052885847 after 23 LBFGS steps Eigenvalue % change = 0.000946326 Proposed step size: 0.000534314 D,D2,D3,E+,E-,E = -8.65478 -8.63234 -8.67722 -10088.680367590860 -10088.680369189940 -10088.680364063010 Predicted gradient component = 0.0007995404 New energy: -8.6323426087 LBFGS step = 0.000534314 Function value and RMS = -8.6323426087 0.0061478132 after 24 LBFGS steps Eigenvalue % change = 0.000937186 Proposed step size: 0.000698770 D,D2,D3,E+,E-,E = -8.65664 -8.63241 -8.68088 -10088.680367429741 -10088.680369352922 -10088.680364063010 Predicted gradient component = 0.0009615906 New energy: -8.6324059579 LBFGS step = 0.000698770 Function value and RMS = -8.6324059579 0.0083188642 after 25 LBFGS steps Eigenvalue % change = 0.000733854 Proposed step size: 0.001118948 D,D2,D3,E+,E-,E = -8.66968 -8.63247 -8.70689 -10088.680367203429 -10088.680369592272 -10088.680364063010 Predicted gradient component = 0.0011944212 New energy: -8.6324688002 LBFGS step = 0.001118948 Function value and RMS = -8.6324688002 0.0061410954 after 26 LBFGS steps Eigenvalue % change = 0.000727976 Proposed step size: 0.000303060 D,D2,D3,E+,E-,E = -8.68551 -8.63250 -8.73853 -10088.680367124267 -10088.680369687267 -10088.680364063010 Predicted gradient component = 0.0012814999 New energy: -8.6325016162 LBFGS step = 0.000303060 Function value and RMS = -8.6325016162 0.0033900767 after 27 LBFGS steps Eigenvalue % change = 0.000380144 Proposed step size: 0.000254659 D,D2,D3,E+,E-,E = -8.70042 -8.63252 -8.76831 -10088.680367092602 -10088.680369733833 -10088.680364063010 Predicted gradient component = 0.0013206154 New energy: -8.6325203283 LBFGS step = 0.000254659 Function value and RMS = -8.6325203283 0.0033250143 after 28 LBFGS steps Eigenvalue % change = 0.000216763 Proposed step size: 0.000255182 D,D2,D3,E+,E-,E = -8.70973 -8.63254 -8.78692 -10088.680367105640 -10088.680369730107 -10088.680364063010 Predicted gradient component = 0.0013122335 New energy: -8.6325378070 LBFGS step = 0.000255182 Function value and RMS = -8.6325378070 0.0039203159 after 29 LBFGS steps Eigenvalue % change = 0.000202475 Proposed step size: 0.000445671 D,D2,D3,E+,E-,E = -8.68458 -8.63256 -8.73661 -10088.680367140099 -10088.680369670503 -10088.680364063010 Predicted gradient component = 0.0012652017 New energy: -8.6325585968 LBFGS step = 0.000445671 Function value and RMS = -8.6325585968 0.0037571290 after 30 LBFGS steps Eigenvalue % change = 0.000240830 Proposed step size: 0.000249541 D,D2,D3,E+,E-,E = -8.68738 -8.63257 -8.74218 -10088.680367111228 -10088.680369702168 -10088.680364063010 Predicted gradient component = 0.0012954697 New energy: -8.6325744523 LBFGS step = 0.000249541 Function value and RMS = -8.6325744523 0.0027685240 after 31 LBFGS steps Eigenvalue % change = 0.000183671 Proposed step size: 0.000235290 D,D2,D3,E+,E-,E = -8.65757 -8.63259 -8.68256 -10088.680367084220 -10088.680369699374 -10088.680364063010 Predicted gradient component = 0.0013075769 New energy: -8.6325882992 LBFGS step = 0.000235290 Function value and RMS = -8.6325882992 0.0028192019 after 32 LBFGS steps Eigenvalue % change = 0.000160402 Proposed step size: 0.000382314 D,D2,D3,E+,E-,E = -8.69017 -8.63260 -8.74774 -10088.680367046967 -10088.680369769223 -10088.680364063010 Predicted gradient component = 0.0013611279 New energy: -8.6326013915 LBFGS step = 0.000382314 Function value and RMS = -8.6326013915 0.0039840768 after 33 LBFGS steps Eigenvalue % change = 0.000151661 Proposed step size: 0.000332942 D,D2,D3,E+,E-,E = -8.66316 -8.63261 -8.69371 -10088.680366958492 -10088.680369830690 -10088.680364063010 Predicted gradient component = 0.0014360994 New energy: -8.6326104240 LBFGS step = 0.000332942 Function value and RMS = -8.6326104240 0.0025876261 after 34 LBFGS steps Eigenvalue % change = 0.000104632 Proposed step size: 0.000062493 D,D2,D3,E+,E-,E = -8.68365 -8.63262 -8.73469 -10088.680366979912 -10088.680369829759 -10088.680364063010 Predicted gradient component = 0.0014249235 New energy: -8.6326151152 LBFGS step = 0.000062493 Function value and RMS = -8.6326151152 0.0014936553 after 35 LBFGS steps Eigenvalue % change = 0.000054343 Proposed step size: 0.000092793 D,D2,D3,E+,E-,E = -8.69390 -8.63262 -8.75517 -10088.680366978981 -10088.680369840935 -10088.680364063010 Predicted gradient component = 0.0014309771 New energy: -8.6326196906 LBFGS step = 0.000092793 Function value and RMS = -8.6326196906 0.0015230484 after 36 LBFGS steps Eigenvalue % change = 0.000053001 Proposed step size: 0.000172773 D,D2,D3,E+,E-,E = -8.67434 -8.63262 -8.71605 -10088.680366942659 -10088.680369857699 -10088.680364063010 Predicted gradient component = 0.0014575198 New energy: -8.6326246738 LBFGS step = 0.000172773 Function value and RMS = -8.6326246738 0.0020856879 after 37 LBFGS steps Eigenvalue % change = 0.000057726 Proposed step size: 0.000292074 D,D2,D3,E+,E-,E = -8.67620 -8.63263 -8.71977 -10088.680366916582 -10088.680369885638 -10088.680364063010 Predicted gradient component = 0.0014845282 New energy: -8.6326302426 LBFGS step = 0.000292074 Function value and RMS = -8.6326302426 0.0022373559 after 38 LBFGS steps Eigenvalue % change = 0.000064508 Proposed step size: 0.000147096 D,D2,D3,E+,E-,E = -8.68645 -8.63263 -8.74026 -10088.680366944522 -10088.680369867943 -10088.680364063010 Predicted gradient component = 0.0014617108 New energy: -8.6326343637 LBFGS step = 0.000147096 Function value and RMS = -8.6326343637 0.0015246334 after 39 LBFGS steps Eigenvalue % change = 0.000047739 Proposed step size: 0.000112151 D,D2,D3,E+,E-,E = -8.69203 -8.63264 -8.75143 -10088.680366952904 -10088.680369865149 -10088.680364063010 Predicted gradient component = 0.0014561228 New energy: -8.6326373796 LBFGS step = 0.000112151 Function value and RMS = -8.6326373796 0.0012761781 after 40 LBFGS steps Eigenvalue % change = 0.000034935 Proposed step size: 0.000111533 D,D2,D3,E+,E-,E = -8.67620 -8.63264 -8.71976 -10088.680366963148 -10088.680369839072 -10088.680364063010 Predicted gradient component = 0.0014379621 New energy: -8.6326399727 LBFGS step = 0.000111533 Function value and RMS = -8.6326399727 0.0012062299 after 41 LBFGS steps Eigenvalue % change = 0.000030039 Proposed step size: 0.000172588 D,D2,D3,E+,E-,E = -8.64267 -8.63264 -8.65271 -10088.680366903543 -10088.680369865149 -10088.680364063010 Predicted gradient component = 0.0014808029 New energy: -8.6326404963 LBFGS step = 0.000172588 Function value and RMS = -8.6326404963 0.0025443764 after 42 LBFGS steps Eigenvalue % change = 0.000006065 Proposed step size: 0.000029852 D,D2,D3,E+,E-,E = -8.67061 -8.63264 -8.70858 -10088.680366877466 -10088.680369919166 -10088.680364063010 Predicted gradient component = 0.0015208498 New energy: -8.6326427067 LBFGS step = 0.000029852 Function value and RMS = -8.6326427067 0.0007723729 after 43 LBFGS steps Eigenvalue % change = 0.000025606 Proposed step size: 0.000020793 D,D2,D3,E+,E-,E = -8.71066 -8.63264 -8.78868 -10088.680366909131 -10088.680369927548 -10088.680364063010 Predicted gradient component = 0.0015092082 New energy: -8.6326432918 LBFGS step = 0.000020793 Function value and RMS = -8.6326432918 0.0006586875 after 44 LBFGS steps Eigenvalue % change = 0.000006778 Proposed step size: 0.000064340 D,D2,D3,E+,E-,E = -8.64081 -8.63264 -8.64898 -10088.680366860703 -10088.680369906127 -10088.680364063010 Predicted gradient component = 0.0015227124 New energy: -8.6326443994 LBFGS step = 0.000064340 Function value and RMS = -8.6326443994 0.0008603427 after 45 LBFGS steps Eigenvalue % change = 0.000012830 Proposed step size: 0.000107216 D,D2,D3,E+,E-,E = -8.66223 -8.63265 -8.69182 -10088.680366875604 -10088.680369912647 -10088.680364063010 Predicted gradient component = 0.0015185215 New energy: -8.6326459141 LBFGS step = 0.000107216 Function value and RMS = -8.6326459141 0.0009857442 after 46 LBFGS steps Eigenvalue % change = 0.000017547 Proposed step size: 0.000228948 D,D2,D3,E+,E-,E = -8.66037 -8.63265 -8.68809 -10088.680366856046 -10088.680369930342 -10088.680364063010 Predicted gradient component = 0.0015371479 New energy: -8.6326452529 LBFGS step = 0.000228948 Function value and RMS = -8.6326452529 0.0026834678 after 47 LBFGS steps Eigenvalue % change = 0.000007659 Proposed step size: 0.000050627 D,D2,D3,E+,E-,E = -8.70600 -8.63265 -8.77936 -10088.680366890505 -10088.680369941518 -10088.680364063010 Predicted gradient component = 0.0015255064 New energy: -8.6326477722 LBFGS step = 0.000050627 Function value and RMS = -8.6326477722 0.0006068452 after 48 LBFGS steps Eigenvalue % change = 0.000029183 Proposed step size: 0.000018275 D,D2,D3,E+,E-,E = -8.69669 -8.63265 -8.76073 -10088.680366891436 -10088.680369931273 -10088.680364063010 Predicted gradient component = 0.0015199184 New energy: -8.6326481784 LBFGS step = 0.000018275 Function value and RMS = -8.6326481784 0.0004718379 after 49 LBFGS steps Eigenvalue % change = 0.000004706 Proposed step size: 0.000059392 D,D2,D3,E+,E-,E = -8.69762 -8.63265 -8.76259 -10088.680366891436 -10088.680369932204 -10088.680364063010 Predicted gradient component = 0.0015203841 New energy: -8.6326489048 LBFGS step = 0.000059392 Function value and RMS = -8.6326489048 0.0005927293 after 50 LBFGS steps Eigenvalue % change = 0.000008414 Proposed step size: 0.000077519 D,D2,D3,E+,E-,E = -8.67341 -8.63265 -8.71416 -10088.680366882123 -10088.680369917303 -10088.680364063010 Predicted gradient component = 0.0015175901 New energy: -8.6326496187 LBFGS step = 0.000077519 Function value and RMS = -8.6326496187 0.0006924334 after 51 LBFGS steps Eigenvalue % change = 0.000008269 Proposed step size: 0.000163115 D,D2,D3,E+,E-,E = -8.66689 -8.63265 -8.70113 -10088.680366887711 -10088.680369905196 -10088.680364063010 Predicted gradient component = 0.0015087426 New energy: -8.6326496555 LBFGS step = 0.000163115 Function value and RMS = -8.6326496555 0.0015167938 after 52 LBFGS steps Eigenvalue % change = 0.000000426 Proposed step size: 0.000034787 D,D2,D3,E+,E-,E = -8.67713 -8.63265 -8.72161 -10088.680366884917 -10088.680369918235 -10088.680364063010 Predicted gradient component = 0.0015166588 New energy: -8.6326505811 LBFGS step = 0.000034787 Function value and RMS = -8.6326505811 0.0003663280 after 53 LBFGS steps Eigenvalue % change = 0.000010723 Proposed step size: 0.000012205 D,D2,D3,E+,E-,E = -8.68365 -8.63265 -8.73465 -10088.680366896093 -10088.680369913578 -10088.680364063010 Predicted gradient component = 0.0015087426 New energy: -8.6326507603 LBFGS step = 0.000012205 Function value and RMS = -8.6326507603 0.0003241390 after 54 LBFGS steps Eigenvalue % change = 0.000002076 Proposed step size: 0.000034812 D,D2,D3,E+,E-,E = -8.70321 -8.63265 -8.77377 -10088.680366891436 -10088.680369937792 -10088.680364063010 Predicted gradient component = 0.0015231781 New energy: -8.6326510166 LBFGS step = 0.000034812 Function value and RMS = -8.6326510166 0.0003744437 after 55 LBFGS steps Eigenvalue % change = 0.000002969 Proposed step size: 0.000055644 D,D2,D3,E+,E-,E = -8.74233 -8.63265 -8.85200 -10088.680366902612 -10088.680369965732 -10088.680364063010 Predicted gradient component = 0.0015315600 New energy: -8.6326511682 LBFGS step = 0.000055644 Function value and RMS = -8.6326511682 0.0008611422 after 56 LBFGS steps Eigenvalue % change = 0.000001755 Proposed step size: 0.000019958 D,D2,D3,E+,E-,E = -8.68179 -8.63265 -8.73093 -10088.680366867222 -10088.680369940586 -10088.680364063010 Predicted gradient component = 0.0015366822 New energy: -8.6326514488 LBFGS step = 0.000019958 Function value and RMS = -8.6326514488 0.0002852033 after 57 LBFGS steps Eigenvalue % change = 0.000003251 Diagonal inverse Hessian elements = 0.0001659478 Reason for termination: Convergence achieved Smallest eigenvalue converged in 57 steps value is -8.632651 overlap 0.998749 EF step uphill of magnitude 0.000180 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.001550 -8.632651 0.000180 0.242000 0.000096 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.6803639950 0.0113818705 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0029716972 New energy: -10088.6812820332 LBFGS step = 0.002971697 Function value and RMS = -10088.6812820332 0.0205768320 after 1 LBFGS steps Proposed step size: 0.0031967279 New energy: -10088.6816311413 LBFGS step = 0.003196728 Function value and RMS = -10088.6816311413 0.0293193717 after 2 LBFGS steps Proposed step size: 0.0005484406 New energy: -10088.6822616002 LBFGS step = 0.000548441 Function value and RMS = -10088.6822616002 0.0132824359 after 3 LBFGS steps Diagonal inverse Hessian elements = 0.0003301442 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0132824 Beginning of optimization cycle 3. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -8.63522 -8.56667 -8.70378 -10088.682265876792 -10088.682265958749 -10088.682261600159 Predicted gradient component = 0.0000409782 Function value and RMS = -8.5666651262 0.0703518310 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.2193309651 ,factor on device: 0.2193309651 ,G norm: 4.5593197459 Proposed step size: 0.4559319746 D,D2,D3,E+,E-,E = 13.16797 13.21938 13.11656 -10088.682242268696 -10088.682267763652 -10088.682261600159 Predicted gradient component = 0.0127474777 New energy: 13.2193836745 Function increased from -8.5666651262 to 13.2193836745 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -8.41916 -8.38768 -8.45063 -10088.682264490984 -10088.682267128490 -10088.682261600159 Predicted gradient component = 0.0013187528 New energy: -8.3876779729 Function increased from -8.5666651262 to -8.3876779729 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -8.62777 -8.56898 -8.68657 -10088.682265746407 -10088.682266081683 -10088.682261600159 Predicted gradient component = 0.0001676381 New energy: -8.5689784745 LBFGS step = 0.001000000 Function value and RMS = -8.5689784745 0.0098760845 after 1 LBFGS steps Eigenvalue % change = 0.026996781 Proposed step size: 0.000145260 D,D2,D3,E+,E-,E = -8.62963 -8.56905 -8.69022 -10088.682265697047 -10088.682266132906 -10088.682261600159 Predicted gradient component = 0.0002179295 New energy: -8.5690466730 LBFGS step = 0.000145260 Function value and RMS = -8.5690466730 0.0057700858 after 2 LBFGS steps Eigenvalue % change = 0.000795871 Proposed step size: 0.000245422 D,D2,D3,E+,E-,E = -8.63336 -8.56911 -8.69761 -10088.682265601121 -10088.682266232558 -10088.682261600159 Predicted gradient component = 0.0003157184 New energy: -8.5691063539 LBFGS step = 0.000245422 Function value and RMS = -8.5691063539 0.0039528915 after 3 LBFGS steps Eigenvalue % change = 0.000696465 Proposed step size: 0.000245701 D,D2,D3,E+,E-,E = -8.63429 -8.56914 -8.69945 -10088.682265521958 -10088.682266312651 -10088.682261600159 Predicted gradient component = 0.0003953464 New energy: -8.5691367754 LBFGS step = 0.000245701 Function value and RMS = -8.5691367754 0.0039379145 after 4 LBFGS steps Eigenvalue % change = 0.000355013 Proposed step size: 0.000272354 D,D2,D3,E+,E-,E = -8.60915 -8.56914 -8.64915 -10088.682265442796 -10088.682266366668 -10088.682261600159 Predicted gradient component = 0.0004619360 New energy: -8.5691399901 LBFGS step = 0.000272354 Function value and RMS = -8.5691399901 0.0066478876 after 5 LBFGS steps Eigenvalue % change = 0.000037515 Proposed step size: 0.000082547 D,D2,D3,E+,E-,E = -8.67527 -8.56916 -8.78138 -10088.682265467942 -10088.682266407646 -10088.682261600159 Predicted gradient component = 0.0004698522 New energy: -8.5691563248 LBFGS step = 0.000082547 Function value and RMS = -8.5691563248 0.0021588140 after 6 LBFGS steps Eigenvalue % change = 0.000190622 Proposed step size: 0.000047640 D,D2,D3,E+,E-,E = -8.65664 -8.56916 -8.74413 -10088.682265480980 -10088.682266375981 -10088.682261600159 Predicted gradient component = 0.0004475005 New energy: -8.5691615029 LBFGS step = 0.000047640 Function value and RMS = -8.5691615029 0.0018948196 after 7 LBFGS steps Eigenvalue % change = 0.000060427 Proposed step size: 0.000201479 D,D2,D3,E+,E-,E = -8.62218 -8.56918 -8.67519 -10088.682265467010 -10088.682266355492 -10088.682261600159 Predicted gradient component = 0.0004442409 New energy: -8.5691753429 LBFGS step = 0.000201479 Function value and RMS = -8.5691753429 0.0028390776 after 8 LBFGS steps Eigenvalue % change = 0.000161510 Proposed step size: 0.000295363 D,D2,D3,E+,E-,E = -8.66223 -8.56919 -8.75527 -10088.682265420444 -10088.682266442105 -10088.682261600159 Predicted gradient component = 0.0005108304 New energy: -8.5691900923 LBFGS step = 0.000295363 Function value and RMS = -8.5691900923 0.0033617047 after 9 LBFGS steps Eigenvalue % change = 0.000172121 Proposed step size: 0.000595138 D,D2,D3,E+,E-,E = -8.67061 -8.56919 -8.77203 -10088.682265323587 -10088.682266547345 -10088.682261600159 Predicted gradient component = 0.0006118789 New energy: -8.5691919245 LBFGS step = 0.000595138 Function value and RMS = -8.5691919245 0.0067962655 after 10 LBFGS steps Eigenvalue % change = 0.000021382 Proposed step size: 0.000114622 D,D2,D3,E+,E-,E = -8.64267 -8.56921 -8.71614 -10088.682265304960 -10088.682266538031 -10088.682261600159 Predicted gradient component = 0.0006165355 New energy: -8.5692094793 LBFGS step = 0.000114622 Function value and RMS = -8.5692094793 0.0017969196 after 11 LBFGS steps Eigenvalue % change = 0.000204858 Proposed step size: 0.000045444 D,D2,D3,E+,E-,E = -8.67620 -8.56921 -8.78319 -10088.682265323587 -10088.682266552933 -10088.682261600159 Predicted gradient component = 0.0006146729 New energy: -8.5692132882 LBFGS step = 0.000045444 Function value and RMS = -8.5692132882 0.0015183576 after 12 LBFGS steps Eigenvalue % change = 0.000044449 Proposed step size: 0.000136819 D,D2,D3,E+,E-,E = -8.69855 -8.56922 -8.82789 -10088.682265291922 -10088.682266606949 -10088.682261600159 Predicted gradient component = 0.0006575137 New energy: -8.5692193008 LBFGS step = 0.000136819 Function value and RMS = -8.5692193008 0.0019685450 after 13 LBFGS steps Eigenvalue % change = 0.000070165 Proposed step size: 0.000233255 D,D2,D3,E+,E-,E = -8.61567 -8.56923 -8.66210 -10088.682265198790 -10088.682266617194 -10088.682261600159 Predicted gradient component = 0.0007092021 New energy: -8.5692253260 LBFGS step = 0.000233255 Function value and RMS = -8.5692253260 0.0027843262 after 14 LBFGS steps Eigenvalue % change = 0.000070311 Proposed step size: 0.000275698 D,D2,D3,E+,E-,E = -8.55699 -8.56923 -8.54475 -10088.682265137322 -10088.682266619988 -10088.682261600159 Predicted gradient component = 0.0007413328 New energy: -8.5692303571 LBFGS step = 0.000275698 Function value and RMS = -8.5692303571 0.0017752712 after 15 LBFGS steps Eigenvalue % change = 0.000058712 Proposed step size: 0.000042585 D,D2,D3,E+,E-,E = -8.60076 -8.56923 -8.63229 -10088.682265150361 -10088.682266650721 -10088.682261600159 Predicted gradient component = 0.0007501803 New energy: -8.5692331888 LBFGS step = 0.000042585 Function value and RMS = -8.5692331888 0.0010601957 after 16 LBFGS steps Eigenvalue % change = 0.000033046 Proposed step size: 0.000092827 D,D2,D3,E+,E-,E = -8.62684 -8.56924 -8.68445 -10088.682265166193 -10088.682266660966 -10088.682261600159 Predicted gradient component = 0.0007473864 New energy: -8.5692362707 LBFGS step = 0.000092827 Function value and RMS = -8.5692362707 0.0013087733 after 17 LBFGS steps Eigenvalue % change = 0.000035965 Proposed step size: 0.000109105 D,D2,D3,E+,E-,E = -8.61287 -8.56924 -8.65650 -10088.682265141979 -10088.682266671211 -10088.682261600159 Predicted gradient component = 0.0007646158 New energy: -8.5692386614 LBFGS step = 0.000109105 Function value and RMS = -8.5692386614 0.0015940767 after 18 LBFGS steps Eigenvalue % change = 0.000027898 Proposed step size: 0.000218258 D,D2,D3,E+,E-,E = -8.58214 -8.56924 -8.59503 -10088.682265101932 -10088.682266680524 -10088.682261600159 Predicted gradient component = 0.0007892959 New energy: -8.5692414399 LBFGS step = 0.000218258 Function value and RMS = -8.5692414399 0.0015135072 after 19 LBFGS steps Eigenvalue % change = 0.000032424 Proposed step size: 0.000062693 D,D2,D3,E+,E-,E = -8.64174 -8.56924 -8.71424 -10088.682265128009 -10088.682266714051 -10088.682261600159 Predicted gradient component = 0.0007930212 New energy: -8.5692433988 LBFGS step = 0.000062693 Function value and RMS = -8.5692433988 0.0008073325 after 20 LBFGS steps Eigenvalue % change = 0.000022860 Proposed step size: 0.000058527 D,D2,D3,E+,E-,E = -8.64360 -8.56924 -8.71796 -10088.682265126146 -10088.682266717777 -10088.682261600159 Predicted gradient component = 0.0007958151 New energy: -8.5692447552 LBFGS step = 0.000058527 Function value and RMS = -8.5692447552 0.0009411592 after 21 LBFGS steps Eigenvalue % change = 0.000015828 Proposed step size: 0.000081102 D,D2,D3,E+,E-,E = -8.61101 -8.56925 -8.65277 -10088.682265092619 -10088.682266718708 -10088.682261600159 Predicted gradient component = 0.0008130446 New energy: -8.5692460953 LBFGS step = 0.000081102 Function value and RMS = -8.5692460953 0.0010531109 after 22 LBFGS steps Eigenvalue % change = 0.000015638 Proposed step size: 0.000203769 D,D2,D3,E+,E-,E = -8.60356 -8.56925 -8.63787 -10088.682265128009 -10088.682266675867 -10088.682261600159 Predicted gradient component = 0.0007739291 New energy: -8.5692465442 LBFGS step = 0.000203769 Function value and RMS = -8.5692465442 0.0022458744 after 23 LBFGS steps Eigenvalue % change = 0.000005239 Proposed step size: 0.000024448 D,D2,D3,E+,E-,E = -8.64919 -8.56925 -8.72914 -10088.682265149429 -10088.682266700082 -10088.682261600159 Predicted gradient component = 0.0007753260 New energy: -8.5692484505 LBFGS step = 0.000024448 Function value and RMS = -8.5692484505 0.0006129565 after 24 LBFGS steps Eigenvalue % change = 0.000022246 Proposed step size: 0.000016853 D,D2,D3,E+,E-,E = -8.61101 -8.56925 -8.65277 -10088.682265155949 -10088.682266655378 -10088.682261600159 Predicted gradient component = 0.0007497147 New energy: -8.5692488760 LBFGS step = 0.000016853 Function value and RMS = -8.5692488760 0.0004945433 after 25 LBFGS steps Eigenvalue % change = 0.000004965 Proposed step size: 0.000048565 D,D2,D3,E+,E-,E = -8.62218 -8.56925 -8.67512 -10088.682265147567 -10088.682266674936 -10088.682261600159 Predicted gradient component = 0.0007636845 New energy: -8.5692494822 LBFGS step = 0.000048565 Function value and RMS = -8.5692494822 0.0006227727 after 26 LBFGS steps Eigenvalue % change = 0.000007074 Proposed step size: 0.000083384 D,D2,D3,E+,E-,E = -8.58773 -8.56925 -8.60620 -10088.682265104726 -10088.682266683318 -10088.682261600159 Predicted gradient component = 0.0007892959 New energy: -8.5692500247 LBFGS step = 0.000083384 Function value and RMS = -8.5692500247 0.0010975616 after 27 LBFGS steps Eigenvalue % change = 0.000006330 Proposed step size: 0.000056514 D,D2,D3,E+,E-,E = -8.63895 -8.56925 -8.70865 -10088.682265155017 -10088.682266684249 -10088.682261600159 Predicted gradient component = 0.0007646158 New energy: -8.5692506412 LBFGS step = 0.000056514 Function value and RMS = -8.5692506412 0.0005141139 after 28 LBFGS steps Eigenvalue % change = 0.000007194 Proposed step size: 0.000037404 D,D2,D3,E+,E-,E = -8.61660 -8.56925 -8.66394 -10088.682265148498 -10088.682266668417 -10088.682261600159 Predicted gradient component = 0.0007599592 New energy: -8.5692510193 LBFGS step = 0.000037404 Function value and RMS = -8.5692510193 0.0003751372 after 29 LBFGS steps Eigenvalue % change = 0.000004413 Proposed step size: 0.000036214 D,D2,D3,E+,E-,E = -8.60356 -8.56925 -8.63786 -10088.682265113108 -10088.682266690768 -10088.682261600159 Predicted gradient component = 0.0007888302 New energy: -8.5692513191 LBFGS step = 0.000036214 Function value and RMS = -8.5692513191 0.0004540365 after 30 LBFGS steps Eigenvalue % change = 0.000003499 Proposed step size: 0.000058652 D,D2,D3,E+,E-,E = -8.58493 -8.56925 -8.60061 -10088.682265144773 -10088.682266640477 -10088.682261600159 Predicted gradient component = 0.0007478520 New energy: -8.5692515588 LBFGS step = 0.000058652 Function value and RMS = -8.5692515588 0.0007503445 after 31 LBFGS steps Eigenvalue % change = 0.000002797 Proposed step size: 0.000021994 D,D2,D3,E+,E-,E = -8.62312 -8.56925 -8.67698 -10088.682265150361 -10088.682266673073 -10088.682261600159 Predicted gradient component = 0.0007613562 New energy: -8.5692518356 LBFGS step = 0.000021994 Function value and RMS = -8.5692518356 0.0003384265 after 32 LBFGS steps Eigenvalue % change = 0.000003231 Proposed step size: 0.000020441 D,D2,D3,E+,E-,E = -8.60076 -8.56925 -8.63228 -10088.682265150361 -10088.682266650721 -10088.682261600159 Predicted gradient component = 0.0007501803 New energy: -8.5692520170 LBFGS step = 0.000020441 Function value and RMS = -8.5692520170 0.0002733789 after 33 LBFGS steps Eigenvalue % change = 0.000002117 Diagonal inverse Hessian elements = 0.0003328763 Reason for termination: Convergence achieved Smallest eigenvalue converged in 33 steps value is -8.569252 overlap 0.999996 EF step uphill of magnitude 0.000089 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000764 -8.569252 0.000089 0.266200 0.000113 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.6822615787 0.0132824158 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0011145643 New energy: -10088.6827750541 LBFGS step = 0.001114564 Function value and RMS = -10088.6827750541 0.0110439874 after 1 LBFGS steps Proposed step size: 0.0024735751 New energy: -10088.6834179796 LBFGS step = 0.002473575 Function value and RMS = -10088.6834179796 0.0161010346 after 2 LBFGS steps Proposed step size: 0.0043460400 New energy: -10088.6843556678 LBFGS step = 0.004346040 Function value and RMS = -10088.6843556678 0.0168873152 after 3 LBFGS steps Proposed step size: 0.0079127054 New energy: -10088.6853972999 LBFGS step = 0.007912705 Function value and RMS = -10088.6853972999 0.0268752007 after 4 LBFGS steps Proposed step size: 0.0059222617 New energy: -10088.6850711135 Function increased from -10088.6853972999 to -10088.6850711135 - reducing step size to 0.0005922262 New energy: -10088.6855871035 LBFGS step = 0.000592226 Function value and RMS = -10088.6855871035 0.0225462463 after 5 LBFGS steps Proposed step size: 0.0015941777 New energy: -10088.6861102870 LBFGS step = 0.001594178 Function value and RMS = -10088.6861102870 0.0082447182 after 6 LBFGS steps Proposed step size: 0.0005294382 New energy: -10088.6862267470 LBFGS step = 0.000529438 Function value and RMS = -10088.6862267470 0.0075461522 after 7 LBFGS steps Proposed step size: 0.0013660603 New energy: -10088.6864667321 LBFGS step = 0.001366060 Function value and RMS = -10088.6864667321 0.0110072647 after 8 LBFGS steps Proposed step size: 0.0024364113 New energy: -10088.6868283181 LBFGS step = 0.002436411 Function value and RMS = -10088.6868283181 0.0160702985 after 9 LBFGS steps Proposed step size: 0.0055114260 New energy: -10088.6875307169 LBFGS step = 0.005511426 Function value and RMS = -10088.6875307169 0.0207700736 after 10 LBFGS steps Proposed step size: 0.0109518097 New energy: -10088.6872235062 Function increased from -10088.6875307169 to -10088.6872235062 - reducing step size to 0.0010951810 New energy: -10088.6876928154 LBFGS step = 0.001095181 Function value and RMS = -10088.6876928154 0.0204210594 after 11 LBFGS steps Proposed step size: 0.0092495165 New energy: -10088.6886917427 LBFGS step = 0.009249516 Function value and RMS = -10088.6886917427 0.0163178861 after 12 LBFGS steps Proposed step size: 0.0072179504 New energy: -10088.6896142485 LBFGS step = 0.007217950 Function value and RMS = -10088.6896142485 0.0130929911 after 13 LBFGS steps Proposed step size: 0.0167158497 New energy: -10088.6904611439 LBFGS step = 0.016715850 Function value and RMS = -10088.6904611439 0.0324489814 after 14 LBFGS steps Proposed step size: 0.0016309824 New energy: -10088.6914945468 LBFGS step = 0.001630982 Function value and RMS = -10088.6914945468 0.0154711124 after 15 LBFGS steps Proposed step size: 0.0013688706 New energy: -10088.6918732608 LBFGS step = 0.001368871 Function value and RMS = -10088.6918732608 0.0127816831 after 16 LBFGS steps Proposed step size: 0.0050164829 New energy: -10088.6927688187 LBFGS step = 0.005016483 Function value and RMS = -10088.6927688187 0.0147771247 after 17 LBFGS steps Proposed step size: 0.0110596499 New energy: -10088.6933169123 LBFGS step = 0.011059650 Function value and RMS = -10088.6933169123 0.0259304301 after 18 LBFGS steps Proposed step size: 0.0034372660 New energy: -10088.6939890040 LBFGS step = 0.003437266 Function value and RMS = -10088.6939890040 0.0131091649 after 19 LBFGS steps Proposed step size: 0.0062506240 New energy: -10088.6944850516 LBFGS step = 0.006250624 Function value and RMS = -10088.6944850516 0.0098752539 after 20 LBFGS steps Proposed step size: 0.0047628453 New energy: -10088.6948628072 LBFGS step = 0.004762845 Function value and RMS = -10088.6948628072 0.0106026141 after 21 LBFGS steps Proposed step size: 0.0101688469 New energy: -10088.6953241881 LBFGS step = 0.010168847 Function value and RMS = -10088.6953241881 0.0251619312 after 22 LBFGS steps Proposed step size: 0.0026446819 New energy: -10088.6959856264 LBFGS step = 0.002644682 Function value and RMS = -10088.6959856264 0.0124387971 after 23 LBFGS steps Proposed step size: 0.0019040428 New energy: -10088.6964600552 LBFGS step = 0.001904043 Function value and RMS = -10088.6964600552 0.0119619997 after 24 LBFGS steps Proposed step size: 0.0044139307 New energy: -10088.6971200015 LBFGS step = 0.004413931 Function value and RMS = -10088.6971200015 0.0133885105 after 25 LBFGS steps Proposed step size: 0.0110238798 New energy: -10088.6979133412 LBFGS step = 0.011023880 Function value and RMS = -10088.6979133412 0.0254895581 after 26 LBFGS steps Proposed step size: 0.0110748170 New energy: -10088.6987772798 LBFGS step = 0.011074817 Function value and RMS = -10088.6987772798 0.0135413518 after 27 LBFGS steps Proposed step size: 0.0039677413 New energy: -10088.6992689976 LBFGS step = 0.003967741 Function value and RMS = -10088.6992689976 0.0101630266 after 28 LBFGS steps Proposed step size: 0.0074263274 New energy: -10088.6998894187 LBFGS step = 0.007426327 Function value and RMS = -10088.6998894187 0.0151675564 after 29 LBFGS steps Proposed step size: 0.0071668693 New energy: -10088.7005290641 LBFGS step = 0.007166869 Function value and RMS = -10088.7005290641 0.0188984774 after 30 LBFGS steps Proposed step size: 0.0070678032 New energy: -10088.7013775613 LBFGS step = 0.007067803 Function value and RMS = -10088.7013775613 0.0176181674 after 31 LBFGS steps Proposed step size: 0.0259697558 New energy: -10088.7012545550 Function increased from -10088.7013775613 to -10088.7012545550 - reducing step size to 0.0025969756 New energy: -10088.7017142158 LBFGS step = 0.002596976 Function value and RMS = -10088.7017142158 0.0168733343 after 32 LBFGS steps Proposed step size: 0.0207386278 New energy: -10088.7033298332 LBFGS step = 0.020738628 Function value and RMS = -10088.7033298332 0.0118607733 after 33 LBFGS steps Proposed step size: 0.0060013792 New energy: -10088.7038591597 LBFGS step = 0.006001379 Function value and RMS = -10088.7038591597 0.0186861295 after 34 LBFGS steps Proposed step size: 0.0059666903 New energy: -10088.7045807233 LBFGS step = 0.005966690 Function value and RMS = -10088.7045807233 0.0122805939 after 35 LBFGS steps Proposed step size: 0.0060598852 New energy: -10088.7051097145 LBFGS step = 0.006059885 Function value and RMS = -10088.7051097145 0.0168696967 after 36 LBFGS steps Proposed step size: 0.0057984959 New energy: -10088.7055638563 LBFGS step = 0.005798496 Function value and RMS = -10088.7055638563 0.0130634302 after 37 LBFGS steps Proposed step size: 0.0035256840 New energy: -10088.7060120376 LBFGS step = 0.003525684 Function value and RMS = -10088.7060120376 0.0127253912 after 38 LBFGS steps Proposed step size: 0.0187625566 New energy: -10088.7069500936 LBFGS step = 0.018762557 Function value and RMS = -10088.7069500936 0.0276897886 after 39 LBFGS steps Proposed step size: 0.0058795609 New energy: -10088.7075775722 LBFGS step = 0.005879561 Function value and RMS = -10088.7075775722 0.0196321192 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003281115 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0196321 Beginning of optimization cycle 4. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78772 -7.81137 -7.76407 -10088.707583571784 -10088.707579360344 -10088.707577572204 Predicted gradient component = -0.0021057203 Function value and RMS = -7.8113669731 0.1130441400 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1364983183 ,factor on device: 0.1364983183 ,G norm: 7.3260975859 Proposed step size: 0.7326097586 D,D2,D3,E+,E-,E = 13.10464 13.11215 13.09713 -10088.707569106482 -10088.707572933286 -10088.707577572204 Predicted gradient component = 0.0019134022 New energy: 13.1121524980 Function increased from -7.8113669731 to 13.1121524980 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.67224 -7.66599 -7.67848 -10088.707583101466 -10088.707579715177 -10088.707577572204 Predicted gradient component = -0.0016931444 New energy: -7.6659917322 Function increased from -7.8113669731 to -7.6659917322 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.80914 -7.81651 -7.80177 -10088.707583521493 -10088.707579432055 -10088.707577572204 Predicted gradient component = -0.0020447187 New energy: -7.8165068592 LBFGS step = 0.001000000 Function value and RMS = -7.8165068592 0.0481557035 after 1 LBFGS steps Eigenvalue % change = 0.065756816 Proposed step size: 0.000844114 D,D2,D3,E+,E-,E = -7.84174 -7.81807 -7.86541 -10088.707583502866 -10088.707579483278 -10088.707577572204 Predicted gradient component = -0.0020097941 New energy: -7.8180655009 LBFGS step = 0.000844114 Function value and RMS = -7.8180655009 0.0223840935 after 2 LBFGS steps Eigenvalue % change = 0.019936411 Proposed step size: 0.000544845 D,D2,D3,E+,E-,E = -7.81938 -7.81868 -7.82009 -10088.707583514974 -10088.707579448819 -10088.707577572204 Predicted gradient component = -0.0020330772 New energy: -7.8186835236 LBFGS step = 0.000544845 Function value and RMS = -7.8186835236 0.0242872589 after 3 LBFGS steps Eigenvalue % change = 0.007904435 Proposed step size: 0.002882896 D,D2,D3,E+,E-,E = -7.82032 -7.82100 -7.81963 -10088.707583484240 -10088.707579480484 -10088.707577572204 Predicted gradient component = -0.0020018779 New energy: -7.8209998541 LBFGS step = 0.002882896 Function value and RMS = -7.8209998541 0.0344664429 after 4 LBFGS steps Eigenvalue % change = 0.029616808 Proposed step size: 0.003284118 D,D2,D3,E+,E-,E = -7.75605 -7.82134 -7.69077 -10088.707583174109 -10088.707579726353 -10088.707577572204 Predicted gradient component = -0.0017238781 New energy: -7.8213365087 LBFGS step = 0.003284118 Function value and RMS = -7.8213365087 0.0746549084 after 5 LBFGS steps Eigenvalue % change = 0.004304310 Proposed step size: 0.000834482 D,D2,D3,E+,E-,E = -7.81473 -7.82302 -7.80643 -10088.707583358511 -10088.707579600625 -10088.707577572204 Predicted gradient component = -0.0018789433 New energy: -7.8230218164 LBFGS step = 0.000834482 Function value and RMS = -7.8230218164 0.0239427026 after 6 LBFGS steps Eigenvalue % change = 0.021542924 Proposed step size: 0.000551898 D,D2,D3,E+,E-,E = -7.78306 -7.82348 -7.74264 -10088.707583336160 -10088.707579591312 -10088.707577572204 Predicted gradient component = -0.0018724240 New energy: -7.8234846351 LBFGS step = 0.000551898 Function value and RMS = -7.8234846351 0.0143836707 after 7 LBFGS steps Eigenvalue % change = 0.005915762 Proposed step size: 0.001071191 D,D2,D3,E+,E-,E = -7.74488 -7.82396 -7.66579 -10088.707583302632 -10088.707579586655 -10088.707577572204 Predicted gradient component = -0.0018579885 New energy: -7.8239632662 LBFGS step = 0.001071191 Function value and RMS = -7.8239632662 0.0192894945 after 8 LBFGS steps Eigenvalue % change = 0.006117502 Proposed step size: 0.001756225 D,D2,D3,E+,E-,E = -7.79610 -7.82463 -7.76758 -10088.707583263516 -10088.707579676993 -10088.707577572204 Predicted gradient component = -0.0017932616 New energy: -7.8246260638 LBFGS step = 0.001756225 Function value and RMS = -7.8246260638 0.0237671464 after 9 LBFGS steps Eigenvalue % change = 0.008470662 Proposed step size: 0.003051372 D,D2,D3,E+,E-,E = -7.76816 -7.82556 -7.71076 -10088.707583197393 -10088.707579715177 -10088.707577572204 Predicted gradient component = -0.0017411076 New energy: -7.8255584138 LBFGS step = 0.003051372 Function value and RMS = -7.8255584138 0.0242369455 after 10 LBFGS steps Eigenvalue % change = 0.011914165 Proposed step size: 0.004226541 D,D2,D3,E+,E-,E = -7.81566 -7.82437 -7.80694 -10088.707582985982 -10088.707579974085 -10088.707577572204 Predicted gradient component = -0.0015059486 New energy: -7.8243731758 Function increased from -7.8255584138 to -7.8243731758 - reducing step size to 0.0004226541 D,D2,D3,E+,E-,E = -7.81752 -7.82572 -7.80933 -10088.707583200186 -10088.707579761744 -10088.707577572204 Predicted gradient component = -0.0017192215 New energy: -7.8257183740 LBFGS step = 0.000422654 Function value and RMS = -7.8257183740 0.0185317044 after 11 LBFGS steps Eigenvalue % change = 0.002044032 Proposed step size: 0.001583041 D,D2,D3,E+,E-,E = -7.77747 -7.82609 -7.72886 -10088.707583160140 -10088.707579761744 -10088.707577572204 Predicted gradient component = -0.0016991980 New energy: -7.8260926588 LBFGS step = 0.001583041 Function value and RMS = -7.8260926588 0.0086234067 after 12 LBFGS steps Eigenvalue % change = 0.004782524 Proposed step size: 0.000512187 D,D2,D3,E+,E-,E = -7.77002 -7.82624 -7.71381 -10088.707583187148 -10088.707579727285 -10088.707577572204 Predicted gradient component = -0.0017299317 New energy: -7.8262362218 LBFGS step = 0.000512187 Function value and RMS = -7.8262362218 0.0092387463 after 13 LBFGS steps Eigenvalue % change = 0.001834381 Proposed step size: 0.001228008 D,D2,D3,E+,E-,E = -7.80448 -7.82651 -7.78245 -10088.707583277486 -10088.707579671405 -10088.707577572204 Predicted gradient component = -0.0018030405 New energy: -7.8265115062 LBFGS step = 0.001228008 Function value and RMS = -7.8265115062 0.0127526888 after 14 LBFGS steps Eigenvalue % change = 0.003517332 Proposed step size: 0.001498210 D,D2,D3,E+,E-,E = -7.79610 -7.82663 -7.76557 -10088.707583381794 -10088.707579558715 -10088.707577572204 Predicted gradient component = -0.0019115396 New energy: -7.8266282066 LBFGS step = 0.001498210 Function value and RMS = -7.8266282066 0.0225987081 after 15 LBFGS steps Eigenvalue % change = 0.001491069 Proposed step size: 0.000628385 D,D2,D3,E+,E-,E = -7.80076 -7.82683 -7.77469 -10088.707583409734 -10088.707579535432 -10088.707577572204 Predicted gradient component = -0.0019371510 New energy: -7.8268275015 LBFGS step = 0.000628385 Function value and RMS = -7.8268275015 0.0082656713 after 16 LBFGS steps Eigenvalue % change = 0.002546306 Proposed step size: 0.000316791 D,D2,D3,E+,E-,E = -7.75792 -7.82690 -7.68893 -10088.707583361305 -10088.707579541020 -10088.707577572204 Predicted gradient component = -0.0019101426 New energy: -7.8269004812 LBFGS step = 0.000316791 Function value and RMS = -7.8269004812 0.0050468401 after 17 LBFGS steps Eigenvalue % change = 0.000932421 Proposed step size: 0.000401817 D,D2,D3,E+,E-,E = -7.78586 -7.82695 -7.74476 -10088.707583377138 -10088.707579553127 -10088.707577572204 Predicted gradient component = -0.0019120052 New energy: -7.8269523055 LBFGS step = 0.000401817 Function value and RMS = -7.8269523055 0.0065074035 after 18 LBFGS steps Eigenvalue % change = 0.000662126 Proposed step size: 0.000627642 D,D2,D3,E+,E-,E = -7.77934 -7.82702 -7.73165 -10088.707583383657 -10088.707579540089 -10088.707577572204 Predicted gradient component = -0.0019217841 New energy: -7.8270249853 LBFGS step = 0.000627642 Function value and RMS = -7.8270249853 0.0079863126 after 19 LBFGS steps Eigenvalue % change = 0.000928576 Proposed step size: 0.001390154 D,D2,D3,E+,E-,E = -7.82311 -7.82708 -7.81914 -10088.707583409734 -10088.707579557784 -10088.707577572204 Predicted gradient component = -0.0019259751 New energy: -7.8270831113 LBFGS step = 0.001390154 Function value and RMS = -7.8270831113 0.0139425591 after 20 LBFGS steps Eigenvalue % change = 0.000742626 Proposed step size: 0.000308906 D,D2,D3,E+,E-,E = -7.77189 -7.82718 -7.71660 -10088.707583363168 -10088.707579553127 -10088.707577572204 Predicted gradient component = -0.0019050203 New energy: -7.8271764014 LBFGS step = 0.000308906 Function value and RMS = -7.8271764014 0.0049718614 after 21 LBFGS steps Eigenvalue % change = 0.001191874 Proposed step size: 0.000199263 D,D2,D3,E+,E-,E = -7.83522 -7.82721 -7.84322 -10088.707583418116 -10088.707579561509 -10088.707577572204 Predicted gradient component = -0.0019283034 New energy: -7.8272112198 LBFGS step = 0.000199263 Function value and RMS = -7.8272112198 0.0041642033 after 22 LBFGS steps Eigenvalue % change = 0.000444838 Proposed step size: 0.000320774 D,D2,D3,E+,E-,E = -7.84174 -7.82724 -7.85623 -10088.707583438605 -10088.707579547539 -10088.707577572204 Predicted gradient component = -0.0019455329 New energy: -7.8272425159 LBFGS step = 0.000320774 Function value and RMS = -7.8272425159 0.0046554520 after 23 LBFGS steps Eigenvalue % change = 0.000399836 Proposed step size: 0.000560120 D,D2,D3,E+,E-,E = -7.77096 -7.82728 -7.71463 -10088.707583371550 -10088.707579543814 -10088.707577572204 Predicted gradient component = -0.0019138679 New energy: -7.8272770919 LBFGS step = 0.000560120 Function value and RMS = -7.8272770919 0.0065887644 after 24 LBFGS steps Eigenvalue % change = 0.000441737 Proposed step size: 0.000672636 D,D2,D3,E+,E-,E = -7.78772 -7.82731 -7.74813 -10088.707583383657 -10088.707579548471 -10088.707577572204 Predicted gradient component = -0.0019175932 New energy: -7.8273121866 LBFGS step = 0.000672636 Function value and RMS = -7.8273121866 0.0043295297 after 25 LBFGS steps Eigenvalue % change = 0.000448361 Proposed step size: 0.000239793 D,D2,D3,E+,E-,E = -7.76164 -7.82734 -7.69595 -10088.707583363168 -10088.707579542883 -10088.707577572204 Predicted gradient component = -0.0019101426 New energy: -7.8273366107 LBFGS step = 0.000239793 Function value and RMS = -7.8273366107 0.0034171140 after 26 LBFGS steps Eigenvalue % change = 0.000312037 Proposed step size: 0.000532749 D,D2,D3,E+,E-,E = -7.77282 -7.82737 -7.71826 -10088.707583324984 -10088.707579592243 -10088.707577572204 Predicted gradient component = -0.0018663704 New energy: -7.8273722143 LBFGS step = 0.000532749 Function value and RMS = -7.8273722143 0.0050817000 after 27 LBFGS steps Eigenvalue % change = 0.000454860 Proposed step size: 0.000506218 D,D2,D3,E+,E-,E = -7.76071 -7.82739 -7.69403 -10088.707583272830 -10088.707579632290 -10088.707577572204 Predicted gradient component = -0.0018202700 New energy: -7.8273902106 LBFGS step = 0.000506218 Function value and RMS = -7.8273902106 0.0069127924 after 28 LBFGS steps Eigenvalue % change = 0.000229914 Proposed step size: 0.000210171 D,D2,D3,E+,E-,E = -7.77747 -7.82741 -7.72754 -10088.707583253272 -10088.707579668611 -10088.707577572204 Predicted gradient component = -0.0017923303 New energy: -7.8274108887 LBFGS step = 0.000210171 Function value and RMS = -7.8274108887 0.0037868224 after 29 LBFGS steps Eigenvalue % change = 0.000264176 Proposed step size: 0.000333600 D,D2,D3,E+,E-,E = -7.82963 -7.82743 -7.83183 -10088.707583293319 -10088.707579680718 -10088.707577572204 Predicted gradient component = -0.0018063001 New energy: -7.8274281712 LBFGS step = 0.000333600 Function value and RMS = -7.8274281712 0.0023022090 after 30 LBFGS steps Eigenvalue % change = 0.000220794 Proposed step size: 0.000144052 D,D2,D3,E+,E-,E = -7.75326 -7.82743 -7.67909 -10088.707583240233 -10088.707579657435 -10088.707577572204 Predicted gradient component = -0.0017913990 New energy: -7.8274344393 LBFGS step = 0.000144052 Function value and RMS = -7.8274344393 0.0025571781 after 31 LBFGS steps Eigenvalue % change = 0.000080078 Proposed step size: 0.000460716 D,D2,D3,E+,E-,E = -7.79703 -7.82745 -7.76662 -10088.707583238371 -10088.707579703070 -10088.707577572204 Predicted gradient component = -0.0017676502 New energy: -7.8274462972 LBFGS step = 0.000460716 Function value and RMS = -7.8274462972 0.0041861204 after 32 LBFGS steps Eigenvalue % change = 0.000151492 Proposed step size: 0.000228794 D,D2,D3,E+,E-,E = -7.77654 -7.82745 -7.72563 -10088.707583223470 -10088.707579697482 -10088.707577572204 Predicted gradient component = -0.0017629936 New energy: -7.8274534694 LBFGS step = 0.000228794 Function value and RMS = -7.8274534694 0.0026921650 after 33 LBFGS steps Eigenvalue % change = 0.000091629 Proposed step size: 0.000093497 D,D2,D3,E+,E-,E = -7.81380 -7.82746 -7.80014 -10088.707583255135 -10088.707579703070 -10088.707577572204 Predicted gradient component = -0.0017760321 New energy: -7.8274571715 LBFGS step = 0.000093497 Function value and RMS = -7.8274571715 0.0013454728 after 34 LBFGS steps Eigenvalue % change = 0.000047296 Proposed step size: 0.000062811 D,D2,D3,E+,E-,E = -7.75512 -7.82746 -7.68279 -10088.707583202049 -10088.707579697482 -10088.707577572204 Predicted gradient component = -0.0017522834 New energy: -7.8274602893 LBFGS step = 0.000062811 Function value and RMS = -7.8274602893 0.0013403482 after 35 LBFGS steps Eigenvalue % change = 0.000039832 Proposed step size: 0.000120727 D,D2,D3,E+,E-,E = -7.75978 -7.82746 -7.69209 -10088.707583183423 -10088.707579720765 -10088.707577572204 Predicted gradient component = -0.0017313287 New energy: -7.8274647652 LBFGS step = 0.000120727 Function value and RMS = -7.8274647652 0.0019848265 after 36 LBFGS steps Eigenvalue % change = 0.000057183 Proposed step size: 0.000275085 D,D2,D3,E+,E-,E = -7.80262 -7.82747 -7.77777 -10088.707583194599 -10088.707579752430 -10088.707577572204 Predicted gradient component = -0.0017210841 New energy: -7.8274710914 LBFGS step = 0.000275085 Function value and RMS = -7.8274710914 0.0027449328 after 37 LBFGS steps Eigenvalue % change = 0.000080820 Proposed step size: 0.000398561 D,D2,D3,E+,E-,E = -7.81287 -7.82747 -7.79826 -10088.707583160140 -10088.707579797134 -10088.707577572204 Predicted gradient component = -0.0016815029 New energy: -7.8274748191 LBFGS step = 0.000398561 Function value and RMS = -7.8274748191 0.0028784645 after 38 LBFGS steps Eigenvalue % change = 0.000047623 Proposed step size: 0.000048975 D,D2,D3,E+,E-,E = -7.83429 -7.82748 -7.84109 -10088.707583207637 -10088.707579771057 -10088.707577572204 Predicted gradient component = -0.0017182902 New energy: -7.8274786599 LBFGS step = 0.000048975 Function value and RMS = -7.8274786599 0.0010995736 after 39 LBFGS steps Eigenvalue % change = 0.000049068 Proposed step size: 0.000056063 D,D2,D3,E+,E-,E = -7.76723 -7.82748 -7.70698 -10088.707583198324 -10088.707579713315 -10088.707577572204 Predicted gradient component = -0.0017425045 New energy: -7.8274803434 LBFGS step = 0.000056063 Function value and RMS = -7.8274803434 0.0009953737 after 40 LBFGS steps Eigenvalue % change = 0.000021508 Proposed step size: 0.000071745 D,D2,D3,E+,E-,E = -7.80076 -7.82748 -7.77403 -10088.707583211362 -10088.707579733804 -10088.707577572204 Predicted gradient component = -0.0017387792 New energy: -7.8274818116 LBFGS step = 0.000071745 Function value and RMS = -7.8274818116 0.0012313747 after 41 LBFGS steps Eigenvalue % change = 0.000018757 Proposed step size: 0.000171873 D,D2,D3,E+,E-,E = -7.78772 -7.82748 -7.74795 -10088.707583210431 -10088.707579721697 -10088.707577572204 Predicted gradient component = -0.0017443672 New energy: -7.8274844701 LBFGS step = 0.000171873 Function value and RMS = -7.8274844701 0.0017343375 after 42 LBFGS steps Eigenvalue % change = 0.000033964 Proposed step size: 0.000196250 D,D2,D3,E+,E-,E = -7.77841 -7.82749 -7.72933 -10088.707583205774 -10088.707579717040 -10088.707577572204 Predicted gradient component = -0.0017443672 New energy: -7.8274860246 LBFGS step = 0.000196250 Function value and RMS = -7.8274860246 0.0014442849 after 43 LBFGS steps Eigenvalue % change = 0.000019859 Proposed step size: 0.000038690 D,D2,D3,E+,E-,E = -7.73463 -7.82749 -7.64178 -10088.707583184354 -10088.707579694688 -10088.707577572204 Predicted gradient component = -0.0017448328 New energy: -7.8274871905 LBFGS step = 0.000038690 Function value and RMS = -7.8274871905 0.0006311554 after 44 LBFGS steps Eigenvalue % change = 0.000014895 Proposed step size: 0.000035104 D,D2,D3,E+,E-,E = -7.81938 -7.82749 -7.81128 -10088.707583230920 -10088.707579732873 -10088.707577572204 Predicted gradient component = -0.0017490238 New energy: -7.8274879359 LBFGS step = 0.000035104 Function value and RMS = -7.8274879359 0.0006610142 after 45 LBFGS steps Eigenvalue % change = 0.000009523 Proposed step size: 0.000046439 D,D2,D3,E+,E-,E = -7.74395 -7.82749 -7.66041 -10088.707583192736 -10088.707579695620 -10088.707577572204 Predicted gradient component = -0.0017485581 New energy: -7.8274886514 LBFGS step = 0.000046439 Function value and RMS = -7.8274886514 0.0007932938 after 46 LBFGS steps Eigenvalue % change = 0.000009140 Proposed step size: 0.000136375 D,D2,D3,E+,E-,E = -7.79051 -7.82749 -7.75354 -10088.707583189011 -10088.707579745911 -10088.707577572204 Predicted gradient component = -0.0017215498 New energy: -7.8274895819 LBFGS step = 0.000136375 Function value and RMS = -7.8274895819 0.0015916693 after 47 LBFGS steps Eigenvalue % change = 0.000011889 Proposed step size: 0.000095924 D,D2,D3,E+,E-,E = -7.79144 -7.82749 -7.75540 -10088.707583188079 -10088.707579747774 -10088.707577572204 Predicted gradient component = -0.0017201528 New energy: -7.8274907731 LBFGS step = 0.000095924 Function value and RMS = -7.8274907731 0.0006431618 after 48 LBFGS steps Eigenvalue % change = 0.000015218 Proposed step size: 0.000034579 D,D2,D3,E+,E-,E = -7.78958 -7.82749 -7.75167 -10088.707583215088 -10088.707579718903 -10088.707577572204 Predicted gradient component = -0.0017480925 New energy: -7.8274913226 LBFGS step = 0.000034579 Function value and RMS = -7.8274913226 0.0004953368 after 49 LBFGS steps Eigenvalue % change = 0.000007020 Proposed step size: 0.000064261 D,D2,D3,E+,E-,E = -7.76164 -7.82749 -7.69579 -10088.707583190873 -10088.707579715177 -10088.707577572204 Predicted gradient component = -0.0017378479 New energy: -7.8274919218 LBFGS step = 0.000064261 Function value and RMS = -7.8274919218 0.0005710117 after 50 LBFGS steps Eigenvalue % change = 0.000007655 Proposed step size: 0.000071087 D,D2,D3,E+,E-,E = -7.74954 -7.82749 -7.67158 -10088.707583155483 -10088.707579738460 -10088.707577572204 Predicted gradient component = -0.0017085113 New energy: -7.8274922367 LBFGS step = 0.000071087 Function value and RMS = -7.8274922367 0.0009186209 after 51 LBFGS steps Eigenvalue % change = 0.000004024 Proposed step size: 0.000024966 D,D2,D3,E+,E-,E = -7.71508 -7.82749 -7.60266 -10088.707583159208 -10088.707579700276 -10088.707577572204 Predicted gradient component = -0.0017294660 New energy: -7.8274925714 LBFGS step = 0.000024966 Function value and RMS = -7.8274925714 0.0003969947 after 52 LBFGS steps Eigenvalue % change = 0.000004276 Proposed step size: 0.000025004 D,D2,D3,E+,E-,E = -7.69831 -7.82749 -7.56913 -10088.707583158277 -10088.707579684444 -10088.707577572204 Predicted gradient component = -0.0017369166 New energy: -7.8274928166 LBFGS step = 0.000025004 Function value and RMS = -7.8274928166 0.0002951036 after 53 LBFGS steps Eigenvalue % change = 0.000003133 Diagonal inverse Hessian elements = 0.0002842110 Reason for termination: Convergence achieved Smallest eigenvalue converged in 53 steps value is -7.827493 overlap 0.999798 EF step uphill of magnitude 0.000218 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.001703 -7.827493 -0.000218 0.292820 0.000172 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7075773450 0.0196321425 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0026523963 New energy: -10088.7079262901 LBFGS step = 0.002652396 Function value and RMS = -10088.7079262901 0.0113011727 after 1 LBFGS steps Proposed step size: 0.0015061859 New energy: -10088.7084493302 LBFGS step = 0.001506186 Function value and RMS = -10088.7084493302 0.0082101722 after 2 LBFGS steps Proposed step size: 0.0067604665 New energy: -10088.7090015439 LBFGS step = 0.006760467 Function value and RMS = -10088.7090015439 0.0123394611 after 3 LBFGS steps Diagonal inverse Hessian elements = 0.0016545927 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0123395 Beginning of optimization cycle 5. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.90041 -7.84036 -7.96046 -10088.709005528130 -10088.709005460143 -10088.709001543932 Predicted gradient component = -0.0000339933 Function value and RMS = -7.8403554510 0.0065861377 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.4268305094 ,factor on device: 0.4268305094 ,G norm: 0.4268305094 Proposed step size: 0.0426830509 D,D2,D3,E+,E-,E = -7.35838 -7.39206 -7.32470 -10088.709005489014 -10088.709004957229 -10088.709001543932 Predicted gradient component = -0.0002658926 New energy: -7.3920579834 Function increased from -7.8403554510 to -7.3920579834 - reducing step size to 0.0018218428 D,D2,D3,E+,E-,E = -7.89855 -7.83657 -7.96052 -10088.709005552344 -10088.709005434066 -10088.709001543932 Predicted gradient component = -0.0000591390 New energy: -7.8365722099 Function increased from -7.8403554510 to -7.8365722099 - reducing step size to 0.0001821843 D,D2,D3,E+,E-,E = -7.94698 -7.84039 -8.05356 -10088.709005540237 -10088.709005494602 -10088.709001543932 Predicted gradient component = -0.0000228174 New energy: -7.8403877643 LBFGS step = 0.000182184 Function value and RMS = -7.8403877643 0.0048084386 after 1 LBFGS steps Eigenvalue % change = 0.000412139 Proposed step size: 0.000070266 D,D2,D3,E+,E-,E = -7.93952 -7.84040 -8.03865 -10088.709005546756 -10088.709005480632 -10088.709001543932 Predicted gradient component = -0.0000330620 New energy: -7.8404044259 LBFGS step = 0.000070266 Function value and RMS = -7.8404044259 0.0032775694 after 2 LBFGS steps Eigenvalue % change = 0.000212508 Proposed step size: 0.000297681 D,D2,D3,E+,E-,E = -7.93394 -7.84044 -8.02743 -10088.709005540237 -10088.709005481564 -10088.709001543932 Predicted gradient component = -0.0000293367 New energy: -7.8404414011 LBFGS step = 0.000297681 Function value and RMS = -7.8404414011 0.0032074038 after 3 LBFGS steps Eigenvalue % change = 0.000471596 Proposed step size: 0.000275847 D,D2,D3,E+,E-,E = -7.92369 -7.84046 -8.00693 -10088.709005547687 -10088.709005463868 -10088.709001543932 Predicted gradient component = -0.0000419095 New energy: -7.8404599267 LBFGS step = 0.000275847 Function value and RMS = -7.8404599267 0.0047123226 after 4 LBFGS steps Eigenvalue % change = 0.000236282 Proposed step size: 0.000295712 D,D2,D3,E+,E-,E = -7.94046 -7.84048 -8.04044 -10088.709005554207 -10088.709005474113 -10088.709001543932 Predicted gradient component = -0.0000400469 New energy: -7.8404765192 LBFGS step = 0.000295712 Function value and RMS = -7.8404765192 0.0029760015 after 5 LBFGS steps Eigenvalue % change = 0.000211626 Proposed step size: 0.000100871 D,D2,D3,E+,E-,E = -7.93580 -7.84049 -8.03111 -10088.709005573764 -10088.709005449899 -10088.709001543932 Predicted gradient component = -0.0000619330 New energy: -7.8404867937 LBFGS step = 0.000100871 Function value and RMS = -7.8404867937 0.0023302113 after 6 LBFGS steps Eigenvalue % change = 0.000131044 Proposed step size: 0.000297801 D,D2,D3,E+,E-,E = -7.94232 -7.84051 -8.04413 -10088.709005589597 -10088.709005440585 -10088.709001543932 Predicted gradient component = -0.0000745058 New energy: -7.8405060641 LBFGS step = 0.000297801 Function value and RMS = -7.8405060641 0.0031810626 after 7 LBFGS steps Eigenvalue % change = 0.000245779 Proposed step size: 0.000371357 D,D2,D3,E+,E-,E = -7.85850 -7.84052 -7.87648 -10088.709005551413 -10088.709005394951 -10088.709001543932 Predicted gradient component = -0.0000782311 New energy: -7.8405183907 LBFGS step = 0.000371357 Function value and RMS = -7.8405183907 0.0052008286 after 8 LBFGS steps Eigenvalue % change = 0.000157218 Proposed step size: 0.000216313 D,D2,D3,E+,E-,E = -7.98609 -7.84053 -8.13165 -10088.709005625919 -10088.709005448036 -10088.709001543932 Predicted gradient component = -0.0000889413 New energy: -7.8405325079 LBFGS step = 0.000216313 Function value and RMS = -7.8405325079 0.0027397887 after 9 LBFGS steps Eigenvalue % change = 0.000180054 Proposed step size: 0.000220580 D,D2,D3,E+,E-,E = -7.93580 -7.84054 -8.03106 -10088.709005593322 -10088.709005430341 -10088.709001543932 Predicted gradient component = -0.0000814907 New energy: -7.8405425659 LBFGS step = 0.000220580 Function value and RMS = -7.8405425659 0.0018419286 after 10 LBFGS steps Eigenvalue % change = 0.000128282 Proposed step size: 0.000146359 D,D2,D3,E+,E-,E = -7.93021 -7.84055 -8.01988 -10088.709005597048 -10088.709005421028 -10088.709001543932 Predicted gradient component = -0.0000880100 New energy: -7.8405480408 LBFGS step = 0.000146359 Function value and RMS = -7.8405480408 0.0021060189 after 11 LBFGS steps Eigenvalue % change = 0.000069828 Proposed step size: 0.000292778 D,D2,D3,E+,E-,E = -7.92090 -7.84056 -8.00124 -10088.709005599841 -10088.709005408920 -10088.709001543932 Predicted gradient component = -0.0000954606 New energy: -7.8405551615 LBFGS step = 0.000292778 Function value and RMS = -7.8405551615 0.0027673896 after 12 LBFGS steps Eigenvalue % change = 0.000090819 Proposed step size: 0.000141189 D,D2,D3,E+,E-,E = -7.91531 -7.84056 -7.99006 -10088.709005597048 -10088.709005406126 -10088.709001543932 Predicted gradient component = -0.0000954606 New energy: -7.8405609877 LBFGS step = 0.000141189 Function value and RMS = -7.8405609877 0.0015967428 after 13 LBFGS steps Eigenvalue % change = 0.000074308 Proposed step size: 0.000080788 D,D2,D3,E+,E-,E = -7.89203 -7.84056 -7.94349 -10088.709005582146 -10088.709005397744 -10088.709001543932 Predicted gradient component = -0.0000922009 New energy: -7.8405645230 LBFGS step = 0.000080788 Function value and RMS = -7.8405645230 0.0013765272 after 14 LBFGS steps Eigenvalue % change = 0.000045090 Proposed step size: 0.000128130 D,D2,D3,E+,E-,E = -7.95349 -7.84057 -8.06642 -10088.709005618468 -10088.709005422890 -10088.709001543932 Predicted gradient component = -0.0000977889 New energy: -7.8405678424 LBFGS step = 0.000128130 Function value and RMS = -7.8405678424 0.0016800326 after 15 LBFGS steps Eigenvalue % change = 0.000042336 Proposed step size: 0.000150242 D,D2,D3,E+,E-,E = -7.92183 -7.84057 -8.00309 -10088.709005622193 -10088.709005387500 -10088.709001543932 Predicted gradient component = -0.0001173466 New energy: -7.8405700811 LBFGS step = 0.000150242 Function value and RMS = -7.8405700811 0.0018849032 after 16 LBFGS steps Eigenvalue % change = 0.000028553 Proposed step size: 0.000039338 D,D2,D3,E+,E-,E = -7.90972 -7.84057 -7.97887 -10088.709005647339 -10088.709005350247 -10088.709001543932 Predicted gradient component = -0.0001485460 New energy: -7.8405717847 LBFGS step = 0.000039338 Function value and RMS = -7.8405717847 0.0008960721 after 17 LBFGS steps Eigenvalue % change = 0.000021727 Proposed step size: 0.000053851 D,D2,D3,E+,E-,E = -7.88923 -7.84057 -7.93789 -10088.709005609155 -10088.709005367942 -10088.709001543932 Predicted gradient component = -0.0001206063 New energy: -7.8405728994 LBFGS step = 0.000053851 Function value and RMS = -7.8405728994 0.0007988930 after 18 LBFGS steps Eigenvalue % change = 0.000014217 Proposed step size: 0.000051826 D,D2,D3,E+,E-,E = -7.95536 -7.84057 -8.07014 -10088.709005640820 -10088.709005402401 -10088.709001543932 Predicted gradient component = -0.0001192093 New energy: -7.8405738132 LBFGS step = 0.000051826 Function value and RMS = -7.8405738132 0.0009503043 after 19 LBFGS steps Eigenvalue % change = 0.000011656 Proposed step size: 0.000172467 D,D2,D3,E+,E-,E = -7.86129 -7.84058 -7.88201 -10088.709005583078 -10088.709005366080 -10088.709001543932 Predicted gradient component = -0.0001084991 New energy: -7.8405762095 LBFGS step = 0.000172467 Function value and RMS = -7.8405762095 0.0014985986 after 20 LBFGS steps Eigenvalue % change = 0.000030563 Proposed step size: 0.000227387 D,D2,D3,E+,E-,E = -7.85664 -7.84058 -7.87270 -10088.709005603567 -10088.709005340934 -10088.709001543932 Predicted gradient component = -0.0001313165 New energy: -7.8405766509 LBFGS step = 0.000227387 Function value and RMS = -7.8405766509 0.0022534659 after 21 LBFGS steps Eigenvalue % change = 0.000005629 Proposed step size: 0.000058353 D,D2,D3,E+,E-,E = -7.92556 -7.84058 -8.01053 -10088.709005619399 -10088.709005394019 -10088.709001543932 Predicted gradient component = -0.0001126900 New energy: -7.8405786665 LBFGS step = 0.000058353 Function value and RMS = -7.8405786665 0.0006728170 after 22 LBFGS steps Eigenvalue % change = 0.000025707 Proposed step size: 0.000020271 D,D2,D3,E+,E-,E = -7.89482 -7.84058 -7.94906 -10088.709005608223 -10088.709005374461 -10088.709001543932 Predicted gradient component = -0.0001168810 New energy: -7.8405791786 LBFGS step = 0.000020271 Function value and RMS = -7.8405791786 0.0005124031 after 23 LBFGS steps Eigenvalue % change = 0.000006532 Proposed step size: 0.000043600 D,D2,D3,E+,E-,E = -7.92183 -7.84058 -8.00308 -10088.709005617537 -10088.709005392157 -10088.709001543932 Predicted gradient component = -0.0001126900 New energy: -7.8405797497 LBFGS step = 0.000043600 Function value and RMS = -7.8405797497 0.0006025555 after 24 LBFGS steps Eigenvalue % change = 0.000007283 Proposed step size: 0.000079964 D,D2,D3,E+,E-,E = -7.87526 -7.84058 -7.90995 -10088.709005612880 -10088.709005350247 -10088.709001543932 Predicted gradient component = -0.0001313165 New energy: -7.8405805677 LBFGS step = 0.000079964 Function value and RMS = -7.8405805677 0.0006683800 after 25 LBFGS steps Eigenvalue % change = 0.000010433 Proposed step size: 0.000179746 D,D2,D3,E+,E-,E = -7.86316 -7.84058 -7.88573 -10088.709005576558 -10088.709005374461 -10088.709001543932 Predicted gradient component = -0.0001010485 New energy: -7.8405804560 LBFGS step = 0.000179746 Function value and RMS = -7.8405804560 0.0017194416 after 26 LBFGS steps Eigenvalue % change = 0.000001424 Proposed step size: 0.000034835 D,D2,D3,E+,E-,E = -7.88365 -7.84058 -7.92671 -10088.709005602635 -10088.709005368873 -10088.709001543932 Predicted gradient component = -0.0001168810 New energy: -7.8405816519 LBFGS step = 0.000034835 Function value and RMS = -7.8405816519 0.0004528481 after 27 LBFGS steps Eigenvalue % change = 0.000015252 Proposed step size: 0.000013468 D,D2,D3,E+,E-,E = -7.93580 -7.84058 -8.03102 -10088.709005611017 -10088.709005412646 -10088.709001543932 Predicted gradient component = -0.0000991859 New energy: -7.8405819195 LBFGS step = 0.000013468 Function value and RMS = -7.8405819195 0.0003918847 after 28 LBFGS steps Eigenvalue % change = 0.000003412 Proposed step size: 0.000052547 D,D2,D3,E+,E-,E = -7.86781 -7.84058 -7.89504 -10088.709005579352 -10088.709005376324 -10088.709001543932 Predicted gradient component = -0.0001015142 New energy: -7.8405824455 LBFGS step = 0.000052547 Function value and RMS = -7.8405824455 0.0005182821 after 29 LBFGS steps Eigenvalue % change = 0.000006709 Proposed step size: 0.000083573 D,D2,D3,E+,E-,E = -7.88458 -7.84058 -7.92857 -10088.709005572833 -10088.709005399607 -10088.709001543932 Predicted gradient component = -0.0000866130 New energy: -7.8405826763 LBFGS step = 0.000083573 Function value and RMS = -7.8405826763 0.0010992121 after 30 LBFGS steps Eigenvalue % change = 0.000002944 Proposed step size: 0.000036728 D,D2,D3,E+,E-,E = -7.91252 -7.84058 -7.98445 -10088.709005604498 -10088.709005395882 -10088.709001543932 Predicted gradient component = -0.0001043081 New energy: -7.8405831123 LBFGS step = 0.000036728 Function value and RMS = -7.8405831123 0.0003929905 after 31 LBFGS steps Eigenvalue % change = 0.000005561 Proposed step size: 0.000023501 D,D2,D3,E+,E-,E = -7.92090 -7.84058 -8.00121 -10088.709005613811 -10088.709005394951 -10088.709001543932 Predicted gradient component = -0.0001094304 New energy: -7.8405832765 LBFGS step = 0.000023501 Function value and RMS = -7.8405832765 0.0002505987 after 32 LBFGS steps Eigenvalue % change = 0.000002094 Diagonal inverse Hessian elements = 0.0002871118 Reason for termination: Convergence achieved Smallest eigenvalue converged in 32 steps value is -7.840583 overlap 0.999995 EF step uphill of magnitude 0.000010 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000077 -7.840583 -0.000010 0.322102 0.000138 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7090016119 0.0123394611 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0119676696 New energy: -10088.7092670742 LBFGS step = 0.011967670 Function value and RMS = -10088.7092670742 0.0269611787 after 1 LBFGS steps Proposed step size: 0.0051098877 New energy: -10088.7098338669 LBFGS step = 0.005109888 Function value and RMS = -10088.7098338669 0.0098448762 after 2 LBFGS steps Proposed step size: 0.0030387586 New energy: -10088.7100819536 LBFGS step = 0.003038759 Function value and RMS = -10088.7100819536 0.0072159353 after 3 LBFGS steps Proposed step size: 0.0042367473 New energy: -10088.7103775879 LBFGS step = 0.004236747 Function value and RMS = -10088.7103775879 0.0096457936 after 4 LBFGS steps Proposed step size: 0.0046747541 New energy: -10088.7107430901 LBFGS step = 0.004674754 Function value and RMS = -10088.7107430901 0.0109360210 after 5 LBFGS steps Proposed step size: 0.0091496732 New energy: -10088.7107463684 LBFGS step = 0.009149673 Function value and RMS = -10088.7107463684 0.0286867696 after 6 LBFGS steps Proposed step size: 0.0016431588 New energy: -10088.7113845982 LBFGS step = 0.001643159 Function value and RMS = -10088.7113845982 0.0083746130 after 7 LBFGS steps Proposed step size: 0.0006585209 New energy: -10088.7115952484 LBFGS step = 0.000658521 Function value and RMS = -10088.7115952484 0.0078186289 after 8 LBFGS steps Proposed step size: 0.0033578443 New energy: -10088.7120077591 LBFGS step = 0.003357844 Function value and RMS = -10088.7120077591 0.0113771026 after 9 LBFGS steps Proposed step size: 0.0071764005 New energy: -10088.7125078281 LBFGS step = 0.007176401 Function value and RMS = -10088.7125078281 0.0134218990 after 10 LBFGS steps Proposed step size: 0.0159143707 New energy: -10088.7123891227 Function increased from -10088.7125078281 to -10088.7123891227 - reducing step size to 0.0015914371 New energy: -10088.7126315823 LBFGS step = 0.001591437 Function value and RMS = -10088.7126315823 0.0117340618 after 11 LBFGS steps Proposed step size: 0.0124335015 New energy: -10088.7131906562 LBFGS step = 0.012433501 Function value and RMS = -10088.7131906562 0.0077325743 after 12 LBFGS steps Proposed step size: 0.0055100138 New energy: -10088.7135357866 LBFGS step = 0.005510014 Function value and RMS = -10088.7135357866 0.0082990329 after 13 LBFGS steps Proposed step size: 0.0140484272 New energy: -10088.7139190463 LBFGS step = 0.014048427 Function value and RMS = -10088.7139190463 0.0227384611 after 14 LBFGS steps Proposed step size: 0.0013809596 New energy: -10088.7144050142 LBFGS step = 0.001380960 Function value and RMS = -10088.7144050142 0.0105014874 after 15 LBFGS steps Proposed step size: 0.0026171440 New energy: -10088.7145733992 LBFGS step = 0.002617144 Function value and RMS = -10088.7145733992 0.0079734872 after 16 LBFGS steps Proposed step size: 0.0023866412 New energy: -10088.7149160122 LBFGS step = 0.002386641 Function value and RMS = -10088.7149160122 0.0092035928 after 17 LBFGS steps Proposed step size: 0.0053975120 New energy: -10088.7151623527 LBFGS step = 0.005397512 Function value and RMS = -10088.7151623527 0.0132515980 after 18 LBFGS steps Proposed step size: 0.0057176620 New energy: -10088.7154067587 LBFGS step = 0.005717662 Function value and RMS = -10088.7154067587 0.0087260714 after 19 LBFGS steps Proposed step size: 0.0075027885 New energy: -10088.7156391824 LBFGS step = 0.007502788 Function value and RMS = -10088.7156391824 0.0074985980 after 20 LBFGS steps Proposed step size: 0.0062994317 New energy: -10088.7158474224 LBFGS step = 0.006299432 Function value and RMS = -10088.7158474224 0.0101959193 after 21 LBFGS steps Proposed step size: 0.0055825589 New energy: -10088.7161574010 LBFGS step = 0.005582559 Function value and RMS = -10088.7161574010 0.0121117538 after 22 LBFGS steps Proposed step size: 0.0081761612 New energy: -10088.7165926713 LBFGS step = 0.008176161 Function value and RMS = -10088.7165926713 0.0194109440 after 23 LBFGS steps Proposed step size: 0.0047779401 New energy: -10088.7169896923 LBFGS step = 0.004777940 Function value and RMS = -10088.7169896923 0.0115796021 after 24 LBFGS steps Proposed step size: 0.0029514959 New energy: -10088.7172130467 LBFGS step = 0.002951496 Function value and RMS = -10088.7172130467 0.0074403386 after 25 LBFGS steps Proposed step size: 0.0030041976 New energy: -10088.7174660144 LBFGS step = 0.003004198 Function value and RMS = -10088.7174660144 0.0090922837 after 26 LBFGS steps Proposed step size: 0.0043845567 New energy: -10088.7177599352 LBFGS step = 0.004384557 Function value and RMS = -10088.7177599352 0.0117054112 after 27 LBFGS steps Proposed step size: 0.0114198438 New energy: -10088.7181952866 LBFGS step = 0.011419844 Function value and RMS = -10088.7181952866 0.0140334311 after 28 LBFGS steps Proposed step size: 0.0104079343 New energy: -10088.7184648216 LBFGS step = 0.010407934 Function value and RMS = -10088.7184648216 0.0132563452 after 29 LBFGS steps Proposed step size: 0.0027236029 New energy: -10088.7186756097 LBFGS step = 0.002723603 Function value and RMS = -10088.7186756097 0.0080253510 after 30 LBFGS steps Proposed step size: 0.0032190858 New energy: -10088.7188907117 LBFGS step = 0.003219086 Function value and RMS = -10088.7188907117 0.0080468367 after 31 LBFGS steps Proposed step size: 0.0041359458 New energy: -10088.7191362670 LBFGS step = 0.004135946 Function value and RMS = -10088.7191362670 0.0092946732 after 32 LBFGS steps Proposed step size: 0.0083967761 New energy: -10088.7193532558 LBFGS step = 0.008396776 Function value and RMS = -10088.7193532558 0.0198767822 after 33 LBFGS steps Proposed step size: 0.0023654032 New energy: -10088.7197194789 LBFGS step = 0.002365403 Function value and RMS = -10088.7197194789 0.0083784650 after 34 LBFGS steps Proposed step size: 0.0016041145 New energy: -10088.7199064046 LBFGS step = 0.001604114 Function value and RMS = -10088.7199064046 0.0076698649 after 35 LBFGS steps Proposed step size: 0.0038520847 New energy: -10088.7201569621 LBFGS step = 0.003852085 Function value and RMS = -10088.7201569621 0.0091811813 after 36 LBFGS steps Proposed step size: 0.0090488687 New energy: -10088.7204575418 LBFGS step = 0.009048869 Function value and RMS = -10088.7204575418 0.0137402661 after 37 LBFGS steps Proposed step size: 0.0089693461 New energy: -10088.7207863731 LBFGS step = 0.008969346 Function value and RMS = -10088.7207863731 0.0092260439 after 38 LBFGS steps Proposed step size: 0.0033047466 New energy: -10088.7210113844 LBFGS step = 0.003304747 Function value and RMS = -10088.7210113844 0.0069349684 after 39 LBFGS steps Proposed step size: 0.0041406830 New energy: -10088.7212184379 LBFGS step = 0.004140683 Function value and RMS = -10088.7212184379 0.0086095263 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009092278 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0086095 Beginning of optimization cycle 6. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.85477 -7.83065 -7.87890 -10088.721223021857 -10088.721221708693 -10088.721218437888 Predicted gradient component = -0.0006565824 Function value and RMS = -7.8306536885 0.1287320803 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1198639450 ,factor on device: 0.1198639450 ,G norm: 8.3427923215 Proposed step size: 0.8342792322 D,D2,D3,E+,E-,E = 13.68579 13.65490 13.71667 -10088.721211034805 -10088.721212155186 -10088.721218437888 Predicted gradient component = 0.0005601905 New energy: 13.6548974111 Function increased from -7.8306536885 to 13.6548974111 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.68155 -7.68875 -7.67435 -10088.721222816966 -10088.721221740358 -10088.721218437888 Predicted gradient component = -0.0005383044 New energy: -7.6887486418 Function increased from -7.8306536885 to -7.6887486418 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.84919 -7.83674 -7.86163 -10088.721223005094 -10088.721221719868 -10088.721218437888 Predicted gradient component = -0.0006426126 New energy: -7.8367429365 LBFGS step = 0.001000000 Function value and RMS = -7.8367429365 0.0601457714 after 1 LBFGS steps Eigenvalue % change = 0.077701260 Proposed step size: 0.000936044 D,D2,D3,E+,E-,E = -7.88923 -7.83865 -7.93982 -10088.721223030239 -10088.721221734770 -10088.721218437888 Predicted gradient component = -0.0006477349 New energy: -7.8386450714 LBFGS step = 0.000936044 Function value and RMS = -7.8386450714 0.0121641481 after 2 LBFGS steps Eigenvalue % change = 0.024266119 Proposed step size: 0.000207879 D,D2,D3,E+,E-,E = -7.90134 -7.83878 -7.96391 -10088.721223024651 -10088.721221752465 -10088.721218437888 Predicted gradient component = -0.0006360933 New energy: -7.8387756282 LBFGS step = 0.000207879 Function value and RMS = -7.8387756282 0.0095670513 after 3 LBFGS steps Eigenvalue % change = 0.001665525 Proposed step size: 0.000737224 D,D2,D3,E+,E-,E = -7.88365 -7.83894 -7.92835 -10088.721223010682 -10088.721221748739 -10088.721218437888 Predicted gradient component = -0.0006309710 New energy: -7.8389378121 LBFGS step = 0.000737224 Function value and RMS = -7.8389378121 0.0133323924 after 4 LBFGS steps Eigenvalue % change = 0.002068952 Proposed step size: 0.000326922 D,D2,D3,E+,E-,E = -7.89948 -7.83898 -7.95998 -10088.721223000437 -10088.721221774817 -10088.721218437888 Predicted gradient component = -0.0006128103 New energy: -7.8389770676 LBFGS step = 0.000326922 Function value and RMS = -7.8389770676 0.0116529027 after 5 LBFGS steps Eigenvalue % change = 0.000500773 Proposed step size: 0.000158230 D,D2,D3,E+,E-,E = -7.85105 -7.83902 -7.86308 -10088.721222989261 -10088.721221737564 -10088.721218437888 Predicted gradient component = -0.0006258488 New energy: -7.8390203151 LBFGS step = 0.000158230 Function value and RMS = -7.8390203151 0.0038398147 after 6 LBFGS steps Eigenvalue % change = 0.000551696 Proposed step size: 0.000063484 D,D2,D3,E+,E-,E = -7.84732 -7.83903 -7.85561 -10088.721222982742 -10088.721221740358 -10088.721218437888 Predicted gradient component = -0.0006211922 New energy: -7.8390334084 LBFGS step = 0.000063484 Function value and RMS = -7.8390334084 0.0029847379 after 7 LBFGS steps Eigenvalue % change = 0.000167026 Proposed step size: 0.000325940 D,D2,D3,E+,E-,E = -7.84080 -7.83907 -7.84254 -10088.721222993918 -10088.721221722662 -10088.721218437888 Predicted gradient component = -0.0006356277 New energy: -7.8390723773 LBFGS step = 0.000325940 Function value and RMS = -7.8390723773 0.0044371889 after 8 LBFGS steps Eigenvalue % change = 0.000497112 Proposed step size: 0.000340273 D,D2,D3,E+,E-,E = -7.86968 -7.83911 -7.90025 -10088.721222997643 -10088.721221747808 -10088.721218437888 Predicted gradient component = -0.0006249174 New energy: -7.8391050094 LBFGS step = 0.000340273 Function value and RMS = -7.8391050094 0.0047908792 after 9 LBFGS steps Eigenvalue % change = 0.000416273 Proposed step size: 0.000937287 D,D2,D3,E+,E-,E = -7.83987 -7.83911 -7.84064 -10088.721222940832 -10088.721221774817 -10088.721218437888 Predicted gradient component = -0.0005830079 New energy: -7.8391107306 LBFGS step = 0.000937287 Function value and RMS = -7.8391107306 0.0135840925 after 10 LBFGS steps Eigenvalue % change = 0.000072982 Proposed step size: 0.000190436 D,D2,D3,E+,E-,E = -7.85384 -7.83917 -7.86852 -10088.721222938970 -10088.721221790649 -10088.721218437888 Predicted gradient component = -0.0005741604 New energy: -7.8391713772 LBFGS step = 0.000190436 Function value and RMS = -7.8391713772 0.0030807615 after 11 LBFGS steps Eigenvalue % change = 0.000773635 Proposed step size: 0.000089351 D,D2,D3,E+,E-,E = -7.81100 -7.83918 -7.78282 -10088.721222945489 -10088.721221741289 -10088.721218437888 Predicted gradient component = -0.0006021000 New energy: -7.8391803702 LBFGS step = 0.000089351 Function value and RMS = -7.8391803702 0.0020628044 after 12 LBFGS steps Eigenvalue % change = 0.000114718 Proposed step size: 0.000214480 D,D2,D3,E+,E-,E = -7.83429 -7.83919 -7.82938 -10088.721222930588 -10088.721221779473 -10088.721218437888 Predicted gradient component = -0.0005755574 New energy: -7.8391930917 LBFGS step = 0.000214480 Function value and RMS = -7.8391930917 0.0020443288 after 13 LBFGS steps Eigenvalue % change = 0.000162281 Proposed step size: 0.000253307 D,D2,D3,E+,E-,E = -7.84360 -7.83920 -7.84799 -10088.721222948283 -10088.721221771091 -10088.721218437888 Predicted gradient component = -0.0005885959 New energy: -7.8392040458 LBFGS step = 0.000253307 Function value and RMS = -7.8392040458 0.0023431958 after 14 LBFGS steps Eigenvalue % change = 0.000139735 Proposed step size: 0.000413792 D,D2,D3,E+,E-,E = -7.83429 -7.83920 -7.82937 -10088.721222957596 -10088.721221752465 -10088.721218437888 Predicted gradient component = -0.0006025657 New energy: -7.8392017967 LBFGS step = 0.000413792 Function value and RMS = -7.8392017967 0.0057726989 after 15 LBFGS steps Eigenvalue % change = 0.000028691 Proposed step size: 0.000099977 D,D2,D3,E+,E-,E = -7.85850 -7.83921 -7.87779 -10088.721222950146 -10088.721221784130 -10088.721218437888 Predicted gradient component = -0.0005830079 New energy: -7.8392135575 LBFGS step = 0.000099977 Function value and RMS = -7.8392135575 0.0012449055 after 16 LBFGS steps Eigenvalue % change = 0.000150026 Proposed step size: 0.000028932 D,D2,D3,E+,E-,E = -7.82404 -7.83922 -7.80887 -10088.721222912893 -10088.721221786924 -10088.721218437888 Predicted gradient component = -0.0005629845 New energy: -7.8392151762 LBFGS step = 0.000028932 Function value and RMS = -7.8392151762 0.0010801780 after 17 LBFGS steps Eigenvalue % change = 0.000020649 Proposed step size: 0.000116766 D,D2,D3,E+,E-,E = -7.85850 -7.83922 -7.87778 -10088.721222940832 -10088.721221793443 -10088.721218437888 Predicted gradient component = -0.0005736947 New energy: -7.8392193144 LBFGS step = 0.000116766 Function value and RMS = -7.8392193144 0.0014401971 after 18 LBFGS steps Eigenvalue % change = 0.000052788 Proposed step size: 0.000181183 D,D2,D3,E+,E-,E = -7.79331 -7.83922 -7.74739 -10088.721222902648 -10088.721221766435 -10088.721218437888 Predicted gradient component = -0.0005681068 New energy: -7.8392235669 LBFGS step = 0.000181183 Function value and RMS = -7.8392235669 0.0019502897 after 19 LBFGS steps Eigenvalue % change = 0.000054246 Proposed step size: 0.000275868 D,D2,D3,E+,E-,E = -7.85012 -7.83923 -7.86101 -10088.721222919412 -10088.721221806481 -10088.721218437888 Predicted gradient component = -0.0005564652 New energy: -7.8392269787 LBFGS step = 0.000275868 Function value and RMS = -7.8392269787 0.0018757570 after 20 LBFGS steps Eigenvalue % change = 0.000043522 Proposed step size: 0.000055984 D,D2,D3,E+,E-,E = -7.88178 -7.83923 -7.92434 -10088.721222965047 -10088.721221792512 -10088.721218437888 Predicted gradient component = -0.0005862676 New energy: -7.8392297979 LBFGS step = 0.000055984 Function value and RMS = -7.8392297979 0.0010356699 after 21 LBFGS steps Eigenvalue % change = 0.000035963 Proposed step size: 0.000090704 D,D2,D3,E+,E-,E = -7.89296 -7.83923 -7.94669 -10088.721222955734 -10088.721221813001 -10088.721218437888 Predicted gradient component = -0.0005713664 New energy: -7.8392323680 LBFGS step = 0.000090704 Function value and RMS = -7.8392323680 0.0012576329 after 22 LBFGS steps Eigenvalue % change = 0.000032785 Proposed step size: 0.000120787 D,D2,D3,E+,E-,E = -7.87340 -7.83923 -7.90757 -10088.721222944558 -10088.721221804619 -10088.721218437888 Predicted gradient component = -0.0005699694 New energy: -7.8392346483 LBFGS step = 0.000120787 Function value and RMS = -7.8392346483 0.0016192674 after 23 LBFGS steps Eigenvalue % change = 0.000029088 Proposed step size: 0.000264123 D,D2,D3,E+,E-,E = -7.86781 -7.83924 -7.89639 -10088.721222961321 -10088.721221782267 -10088.721218437888 Predicted gradient component = -0.0005895272 New energy: -7.8392379336 LBFGS step = 0.000264123 Function value and RMS = -7.8392379336 0.0016272276 after 24 LBFGS steps Eigenvalue % change = 0.000041908 Proposed step size: 0.000111405 D,D2,D3,E+,E-,E = -7.89855 -7.83924 -7.95785 -10088.721222934313 -10088.721221840009 -10088.721218437888 Predicted gradient component = -0.0005471520 New energy: -7.8392398068 LBFGS step = 0.000111405 Function value and RMS = -7.8392398068 0.0011093044 after 25 LBFGS steps Eigenvalue % change = 0.000023896 Proposed step size: 0.000037838 D,D2,D3,E+,E-,E = -7.87061 -7.83924 -7.90197 -10088.721222930588 -10088.721221815795 -10088.721218437888 Predicted gradient component = -0.0005573966 New energy: -7.8392408755 LBFGS step = 0.000037838 Function value and RMS = -7.8392408755 0.0007580712 after 26 LBFGS steps Eigenvalue % change = 0.000013632 Proposed step size: 0.000043385 D,D2,D3,E+,E-,E = -7.93114 -7.83924 -8.02304 -10088.721222964115 -10088.721221842803 -10088.721218437888 Predicted gradient component = -0.0005606562 New energy: -7.8392417095 LBFGS step = 0.000043385 Function value and RMS = -7.8392417095 0.0007777639 after 27 LBFGS steps Eigenvalue % change = 0.000010639 Proposed step size: 0.000094375 D,D2,D3,E+,E-,E = -7.84826 -7.83924 -7.85727 -10088.721222908236 -10088.721221815795 -10088.721218437888 Predicted gradient component = -0.0005462207 New energy: -7.8392428918 LBFGS step = 0.000094375 Function value and RMS = -7.8392428918 0.0009173515 after 28 LBFGS steps Eigenvalue % change = 0.000015082 Proposed step size: 0.000154088 D,D2,D3,E+,E-,E = -7.91345 -7.83924 -7.98765 -10088.721222959459 -10088.721221829765 -10088.721218437888 Predicted gradient component = -0.0005648471 New energy: -7.8392432432 LBFGS step = 0.000154088 Function value and RMS = -7.8392432432 0.0016269763 after 29 LBFGS steps Eigenvalue % change = 0.000004483 Proposed step size: 0.000021102 D,D2,D3,E+,E-,E = -7.91065 -7.83924 -7.98206 -10088.721222964115 -10088.721221822314 -10088.721218437888 Predicted gradient component = -0.0005709007 New energy: -7.8392442639 LBFGS step = 0.000021102 Function value and RMS = -7.8392442639 0.0004930710 after 30 LBFGS steps Eigenvalue % change = 0.000013020 Proposed step size: 0.000014301 D,D2,D3,E+,E-,E = -7.91997 -7.83924 -8.00069 -10088.721222964115 -10088.721221831627 -10088.721218437888 Predicted gradient component = -0.0005662441 New energy: -7.8392445536 LBFGS step = 0.000014301 Function value and RMS = -7.8392445536 0.0004233151 after 31 LBFGS steps Eigenvalue % change = 0.000003696 Proposed step size: 0.000038385 D,D2,D3,E+,E-,E = -7.85477 -7.83924 -7.87030 -10088.721222936176 -10088.721221794374 -10088.721218437888 Predicted gradient component = -0.0005709007 New energy: -7.8392449926 LBFGS step = 0.000038385 Function value and RMS = -7.8392449926 0.0005130237 after 32 LBFGS steps Eigenvalue % change = 0.000005601 Proposed step size: 0.000068413 D,D2,D3,E+,E-,E = -7.85384 -7.83925 -7.86844 -10088.721222929657 -10088.721221799962 -10088.721218437888 Predicted gradient component = -0.0005648471 New energy: -7.8392455085 LBFGS step = 0.000068413 Function value and RMS = -7.8392455085 0.0006398847 after 33 LBFGS steps Eigenvalue % change = 0.000006581 Proposed step size: 0.000107641 D,D2,D3,E+,E-,E = -7.87992 -7.83925 -7.92059 -10088.721222958528 -10088.721221797168 -10088.721218437888 Predicted gradient component = -0.0005806796 New energy: -7.8392456237 LBFGS step = 0.000107641 Function value and RMS = -7.8392456237 0.0010247662 after 34 LBFGS steps Eigenvalue % change = 0.000001469 Proposed step size: 0.000026742 D,D2,D3,E+,E-,E = -7.89482 -7.83925 -7.95040 -10088.721222951077 -10088.721221819520 -10088.721218437888 Predicted gradient component = -0.0005657785 New energy: -7.8392460377 LBFGS step = 0.000026742 Function value and RMS = -7.8392460377 0.0002919724 after 35 LBFGS steps Eigenvalue % change = 0.000005282 Diagonal inverse Hessian elements = 0.0001737147 Reason for termination: Convergence achieved Smallest eigenvalue converged in 35 steps value is -7.839246 overlap 0.999991 EF step uphill of magnitude 0.000072 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000568 -7.839246 -0.000072 0.354312 0.000151 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7212183876 0.0086095269 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0021970236 New energy: -10088.7213633535 LBFGS step = 0.002197024 Function value and RMS = -10088.7213633535 0.0083925695 after 1 LBFGS steps Proposed step size: 0.0021270658 New energy: -10088.7215319211 LBFGS step = 0.002127066 Function value and RMS = -10088.7215319211 0.0068029663 after 2 LBFGS steps Proposed step size: 0.0039811942 New energy: -10088.7217168678 LBFGS step = 0.003981194 Function value and RMS = -10088.7217168678 0.0090769947 after 3 LBFGS steps Proposed step size: 0.0040859112 New energy: -10088.7218524730 LBFGS step = 0.004085911 Function value and RMS = -10088.7218524730 0.0091271360 after 4 LBFGS steps Proposed step size: 0.0012884628 New energy: -10088.7219657265 LBFGS step = 0.001288463 Function value and RMS = -10088.7219657265 0.0066965546 after 5 LBFGS steps Proposed step size: 0.0043166612 New energy: -10088.7221388826 LBFGS step = 0.004316661 Function value and RMS = -10088.7221388826 0.0064239725 after 6 LBFGS steps Proposed step size: 0.0027845607 New energy: -10088.7222172096 LBFGS step = 0.002784561 Function value and RMS = -10088.7222172096 0.0070437686 after 7 LBFGS steps Proposed step size: 0.0017878446 New energy: -10088.7223047931 LBFGS step = 0.001787845 Function value and RMS = -10088.7223047931 0.0065598020 after 8 LBFGS steps Proposed step size: 0.0084060630 New energy: -10088.7225452103 LBFGS step = 0.008406063 Function value and RMS = -10088.7225452103 0.0128531377 after 9 LBFGS steps Proposed step size: 0.0037217602 New energy: -10088.7226839904 LBFGS step = 0.003721760 Function value and RMS = -10088.7226839904 0.0107712548 after 10 LBFGS steps Proposed step size: 0.0015414341 New energy: -10088.7227866920 LBFGS step = 0.001541434 Function value and RMS = -10088.7227866920 0.0056856578 after 11 LBFGS steps Proposed step size: 0.0010933785 New energy: -10088.7229044363 LBFGS step = 0.001093379 Function value and RMS = -10088.7229044363 0.0045252392 after 12 LBFGS steps Proposed step size: 0.0024190226 New energy: -10088.7230303632 LBFGS step = 0.002419023 Function value and RMS = -10088.7230303632 0.0063015507 after 13 LBFGS steps Proposed step size: 0.0041262115 New energy: -10088.7231823402 LBFGS step = 0.004126211 Function value and RMS = -10088.7231823402 0.0096076800 after 14 LBFGS steps Proposed step size: 0.0060861865 New energy: -10088.7233312223 LBFGS step = 0.006086187 Function value and RMS = -10088.7233312223 0.0059239597 after 15 LBFGS steps Proposed step size: 0.0015127479 New energy: -10088.7234265292 LBFGS step = 0.001512748 Function value and RMS = -10088.7234265292 0.0042215320 after 16 LBFGS steps Proposed step size: 0.0023481425 New energy: -10088.7235447308 LBFGS step = 0.002348143 Function value and RMS = -10088.7235447308 0.0066944153 after 17 LBFGS steps Proposed step size: 0.0020688590 New energy: -10088.7236172343 LBFGS step = 0.002068859 Function value and RMS = -10088.7236172343 0.0076455202 after 18 LBFGS steps Proposed step size: 0.0009580957 New energy: -10088.7236922979 LBFGS step = 0.000958096 Function value and RMS = -10088.7236922979 0.0054560105 after 19 LBFGS steps Proposed step size: 0.0033456501 New energy: -10088.7238292703 LBFGS step = 0.003345650 Function value and RMS = -10088.7238292703 0.0054064295 after 20 LBFGS steps Proposed step size: 0.0025138395 New energy: -10088.7238969700 LBFGS step = 0.002513840 Function value and RMS = -10088.7238969700 0.0069739752 after 21 LBFGS steps Proposed step size: 0.0032313335 New energy: -10088.7239923673 LBFGS step = 0.003231334 Function value and RMS = -10088.7239923673 0.0062774690 after 22 LBFGS steps Proposed step size: 0.0093012989 New energy: -10088.7241046475 LBFGS step = 0.009301299 Function value and RMS = -10088.7241046475 0.0146265169 after 23 LBFGS steps Proposed step size: 0.0025322286 New energy: -10088.7242789287 LBFGS step = 0.002532229 Function value and RMS = -10088.7242789287 0.0052564800 after 24 LBFGS steps Proposed step size: 0.0006947145 New energy: -10088.7243359564 LBFGS step = 0.000694714 Function value and RMS = -10088.7243359564 0.0042739322 after 25 LBFGS steps Proposed step size: 0.0016061802 New energy: -10088.7244519489 LBFGS step = 0.001606180 Function value and RMS = -10088.7244519489 0.0054396361 after 26 LBFGS steps Proposed step size: 0.0063200930 New energy: -10088.7244794881 LBFGS step = 0.006320093 Function value and RMS = -10088.7244794881 0.0131112572 after 27 LBFGS steps Proposed step size: 0.0005163268 New energy: -10088.7245940426 LBFGS step = 0.000516327 Function value and RMS = -10088.7245940426 0.0052278793 after 28 LBFGS steps Proposed step size: 0.0016198788 New energy: -10088.7246600958 LBFGS step = 0.001619879 Function value and RMS = -10088.7246600958 0.0037138345 after 29 LBFGS steps Proposed step size: 0.0034159643 New energy: -10088.7247439530 LBFGS step = 0.003415964 Function value and RMS = -10088.7247439530 0.0051014853 after 30 LBFGS steps Proposed step size: 0.0035430713 New energy: -10088.7248583883 LBFGS step = 0.003543071 Function value and RMS = -10088.7248583883 0.0058895550 after 31 LBFGS steps Proposed step size: 0.0093555100 New energy: -10088.7247810420 LBFGS step = 0.009355510 Function value and RMS = -10088.7247810420 0.0193373871 after 32 LBFGS steps Proposed step size: 0.0032715191 New energy: -10088.7250318760 LBFGS step = 0.003271519 Function value and RMS = -10088.7250318760 0.0041309703 after 33 LBFGS steps Proposed step size: 0.0007409124 New energy: -10088.7250687014 LBFGS step = 0.000740912 Function value and RMS = -10088.7250687014 0.0033685909 after 34 LBFGS steps Proposed step size: 0.0010982930 New energy: -10088.7251533549 LBFGS step = 0.001098293 Function value and RMS = -10088.7251533549 0.0045321053 after 35 LBFGS steps Proposed step size: 0.0029470792 New energy: -10088.7252541697 LBFGS step = 0.002947079 Function value and RMS = -10088.7252541697 0.0067252632 after 36 LBFGS steps Proposed step size: 0.0070184889 New energy: -10088.7253633589 LBFGS step = 0.007018489 Function value and RMS = -10088.7253633589 0.0078484973 after 37 LBFGS steps Proposed step size: 0.0024371064 New energy: -10088.7254641550 LBFGS step = 0.002437106 Function value and RMS = -10088.7254641550 0.0042329267 after 38 LBFGS steps Proposed step size: 0.0029330748 New energy: -10088.7255446920 LBFGS step = 0.002933075 Function value and RMS = -10088.7255446920 0.0045745467 after 39 LBFGS steps Proposed step size: 0.0022439764 New energy: -10088.7256107023 LBFGS step = 0.002243976 Function value and RMS = -10088.7256107023 0.0052582114 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0010836317 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0052582 Beginning of optimization cycle 7. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.84919 -7.79290 -7.90547 -10088.725614459254 -10088.725614794530 -10088.725610702299 Predicted gradient component = 0.0001676381 Function value and RMS = -7.7928997609 0.2131894939 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0723784963 ,factor on device: 0.0723784963 ,G norm: 13.8162582932 Proposed step size: 1.3816258293 D,D2,D3,E+,E-,E = 13.57216 13.65781 13.48652 -10088.725602930412 -10088.725604902022 -10088.725610702299 Predicted gradient component = 0.0009858049 New energy: 13.6578105288 Function increased from -7.7928997609 to 13.6578105288 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.75140 -7.70060 -7.80219 -10088.725614329800 -10088.725614826195 -10088.725610702299 Predicted gradient component = 0.0002481975 New energy: -7.7006028552 Function increased from -7.7928997609 to -7.7006028552 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.85943 -7.80441 -7.91445 -10088.725614479743 -10088.725614784285 -10088.725610702299 Predicted gradient component = 0.0001522712 New energy: -7.8044112602 LBFGS step = 0.001000000 Function value and RMS = -7.8044112602 0.1422179370 after 1 LBFGS steps Eigenvalue % change = 0.147499907 Proposed step size: 0.002041667 D,D2,D3,E+,E-,E = -7.88458 -7.81384 -7.95531 -10088.725614474155 -10088.725614815019 -10088.725610702299 Predicted gradient component = 0.0001704320 New energy: -7.8138438340 LBFGS step = 0.002041667 Function value and RMS = -7.8138438340 0.0088972130 after 2 LBFGS steps Eigenvalue % change = 0.120716180 Proposed step size: 0.000129142 D,D2,D3,E+,E-,E = -7.86502 -7.81391 -7.91613 -10088.725614438765 -10088.725614830852 -10088.725610702299 Predicted gradient component = 0.0001960434 New energy: -7.8139082618 LBFGS step = 0.000129142 Function value and RMS = -7.8139082618 0.0071388906 after 3 LBFGS steps Eigenvalue % change = 0.000824527 Proposed step size: 0.000693896 D,D2,D3,E+,E-,E = -7.86781 -7.81410 -7.92153 -10088.725614447147 -10088.725614825264 -10088.725610702299 Predicted gradient component = 0.0001890585 New energy: -7.8140985015 LBFGS step = 0.000693896 Function value and RMS = -7.8140985015 0.0060940276 after 4 LBFGS steps Eigenvalue % change = 0.002434571 Proposed step size: 0.000626453 D,D2,D3,E+,E-,E = -7.89668 -7.81408 -7.97929 -10088.725614449009 -10088.725614852272 -10088.725610702299 Predicted gradient component = 0.0002016313 New energy: -7.8140782998 LBFGS step = 0.000626453 Function value and RMS = -7.8140782998 0.0185373854 after 5 LBFGS steps Eigenvalue % change = 0.000258529 Proposed step size: 0.000163146 D,D2,D3,E+,E-,E = -7.85384 -7.81418 -7.89351 -10088.725614438765 -10088.725614819676 -10088.725610702299 Predicted gradient component = 0.0001904555 New energy: -7.8141791058 LBFGS step = 0.000163146 Function value and RMS = -7.8141791058 0.0044793973 after 6 LBFGS steps Eigenvalue % change = 0.001290040 Proposed step size: 0.000076026 D,D2,D3,E+,E-,E = -7.86595 -7.81419 -7.91771 -10088.725614435039 -10088.725614835508 -10088.725610702299 Predicted gradient component = 0.0002002344 New energy: -7.8141941162 LBFGS step = 0.000076026 Function value and RMS = -7.8141941162 0.0030402494 after 7 LBFGS steps Eigenvalue % change = 0.000192091 Proposed step size: 0.000227131 D,D2,D3,E+,E-,E = -7.82125 -7.81422 -7.82828 -10088.725614425726 -10088.725614800118 -10088.725610702299 Predicted gradient component = 0.0001871958 New energy: -7.8142181840 LBFGS step = 0.000227131 Function value and RMS = -7.8142181840 0.0038060986 after 8 LBFGS steps Eigenvalue % change = 0.000308000 Proposed step size: 0.000285586 D,D2,D3,E+,E-,E = -7.84453 -7.81425 -7.87481 -10088.725614451803 -10088.725614797324 -10088.725610702299 Predicted gradient component = 0.0001727603 New energy: -7.8142452971 LBFGS step = 0.000285586 Function value and RMS = -7.8142452971 0.0042332317 after 9 LBFGS steps Eigenvalue % change = 0.000346971 Proposed step size: 0.000725165 D,D2,D3,E+,E-,E = -7.85291 -7.81426 -7.89156 -10088.725614444353 -10088.725614813156 -10088.725610702299 Predicted gradient component = 0.0001844019 New energy: -7.8142612883 LBFGS step = 0.000725165 Function value and RMS = -7.8142612883 0.0105937837 after 10 LBFGS steps Eigenvalue % change = 0.000204642 Proposed step size: 0.000211611 D,D2,D3,E+,E-,E = -7.87806 -7.81430 -7.94181 -10088.725614484400 -10088.725614798255 -10088.725610702299 Predicted gradient component = 0.0001569279 New energy: -7.8143018399 LBFGS step = 0.000211611 Function value and RMS = -7.8143018399 0.0027547777 after 11 LBFGS steps Eigenvalue % change = 0.000518940 Proposed step size: 0.000078625 D,D2,D3,E+,E-,E = -7.88551 -7.81431 -7.95671 -10088.725614462048 -10088.725614828058 -10088.725610702299 Predicted gradient component = 0.0001830049 New energy: -7.8143112185 LBFGS step = 0.000078625 Function value and RMS = -7.8143112185 0.0020100065 after 12 LBFGS steps Eigenvalue % change = 0.000120018 Proposed step size: 0.000208682 D,D2,D3,E+,E-,E = -7.90693 -7.81432 -7.99953 -10088.725614489987 -10088.725614821538 -10088.725610702299 Predicted gradient component = 0.0001657754 New energy: -7.8143232584 LBFGS step = 0.000208682 Function value and RMS = -7.8143232584 0.0022330865 after 13 LBFGS steps Eigenvalue % change = 0.000154075 Proposed step size: 0.000298276 D,D2,D3,E+,E-,E = -7.83615 -7.81433 -7.85797 -10088.725614428520 -10088.725614812225 -10088.725610702299 Predicted gradient component = 0.0001918525 New energy: -7.8143280271 LBFGS step = 0.000298276 Function value and RMS = -7.8143280271 0.0052760945 after 14 LBFGS steps Eigenvalue % change = 0.000061026 Proposed step size: 0.000097620 D,D2,D3,E+,E-,E = -7.83242 -7.81434 -7.85051 -10088.725614430383 -10088.725614806637 -10088.725610702299 Predicted gradient component = 0.0001881272 New energy: -7.8143382813 LBFGS step = 0.000097620 Function value and RMS = -7.8143382813 0.0020834679 after 15 LBFGS steps Eigenvalue % change = 0.000131223 Proposed step size: 0.000121319 D,D2,D3,E+,E-,E = -7.90507 -7.81434 -7.99579 -10088.725614460185 -10088.725614849478 -10088.725610702299 Predicted gradient component = 0.0001946464 New energy: -7.8143439932 LBFGS step = 0.000121319 Function value and RMS = -7.8143439932 0.0014467157 after 16 LBFGS steps Eigenvalue % change = 0.000073094 Proposed step size: 0.000151203 D,D2,D3,E+,E-,E = -7.87154 -7.81435 -7.92873 -10088.725614464842 -10088.725614811294 -10088.725610702299 Predicted gradient component = 0.0001732260 New energy: -7.8143487295 LBFGS step = 0.000151203 Function value and RMS = -7.8143487295 0.0017067539 after 17 LBFGS steps Eigenvalue % change = 0.000060611 Proposed step size: 0.000193866 D,D2,D3,E+,E-,E = -7.86223 -7.81435 -7.91010 -10088.725614481606 -10088.725614785217 -10088.725610702299 Predicted gradient component = 0.0001518056 New energy: -7.8143545549 LBFGS step = 0.000193866 Function value and RMS = -7.8143545549 0.0014095938 after 18 LBFGS steps Eigenvalue % change = 0.000074548 Proposed step size: 0.000281472 D,D2,D3,E+,E-,E = -7.91904 -7.81435 -8.02372 -10088.725614479743 -10088.725614843890 -10088.725610702299 Predicted gradient component = 0.0001820736 New energy: -7.8143475794 LBFGS step = 0.000281472 Function value and RMS = -7.8143475794 0.0062036577 after 19 LBFGS steps Eigenvalue % change = 0.000089265 Proposed step size: 0.000111316 D,D2,D3,E+,E-,E = -7.91997 -7.81436 -8.02558 -10088.725614506751 -10088.725614817813 -10088.725610702299 Predicted gradient component = 0.0001555309 New energy: -7.8143584626 LBFGS step = 0.000111316 Function value and RMS = -7.8143584626 0.0010843522 after 20 LBFGS steps Eigenvalue % change = 0.000139271 Proposed step size: 0.000020809 D,D2,D3,E+,E-,E = -7.86129 -7.81436 -7.90823 -10088.725614461116 -10088.725614804775 -10088.725610702299 Predicted gradient component = 0.0001718290 New energy: -7.8143594461 LBFGS step = 0.000020809 Function value and RMS = -7.8143594461 0.0009213961 after 21 LBFGS steps Eigenvalue % change = 0.000012586 Proposed step size: 0.000181110 D,D2,D3,E+,E-,E = -7.91159 -7.81436 -8.00881 -10088.725614489056 -10088.725614827126 -10088.725610702299 Predicted gradient component = 0.0001690350 New energy: -7.8143644057 LBFGS step = 0.000181110 Function value and RMS = -7.8143644057 0.0013734361 after 22 LBFGS steps Eigenvalue % change = 0.000063467 Proposed step size: 0.000202408 D,D2,D3,E+,E-,E = -7.83149 -7.81437 -7.84861 -10088.725614450872 -10088.725614785217 -10088.725610702299 Predicted gradient component = 0.0001671724 New energy: -7.8143682136 LBFGS step = 0.000202408 Function value and RMS = -7.8143682136 0.0014178388 after 23 LBFGS steps Eigenvalue % change = 0.000048730 Proposed step size: 0.000485911 D,D2,D3,E+,E-,E = -7.89016 -7.81435 -7.96597 -10088.725614509545 -10088.725614785217 -10088.725610702299 Predicted gradient component = 0.0001378357 New energy: -7.8143549915 LBFGS step = 0.000485911 Function value and RMS = -7.8143549915 0.0079740093 after 24 LBFGS steps Eigenvalue % change = 0.000169202 Proposed step size: 0.000134543 D,D2,D3,E+,E-,E = -7.87620 -7.81437 -7.93802 -10088.725614478812 -10088.725614801981 -10088.725610702299 Predicted gradient component = 0.0001615845 New energy: -7.8143730498 LBFGS step = 0.000134543 Function value and RMS = -7.8143730498 0.0008660900 after 25 LBFGS steps Eigenvalue % change = 0.000231090 Proposed step size: 0.000020323 D,D2,D3,E+,E-,E = -7.89668 -7.81437 -7.97899 -10088.725614504889 -10088.725614796393 -10088.725610702299 Predicted gradient component = 0.0001457520 New energy: -7.8143736300 LBFGS step = 0.000020323 Function value and RMS = -7.8143736300 0.0005638632 after 26 LBFGS steps Eigenvalue % change = 0.000007425 Proposed step size: 0.000069176 D,D2,D3,E+,E-,E = -7.89575 -7.81437 -7.97713 -10088.725614492781 -10088.725614807568 -10088.725610702299 Predicted gradient component = 0.0001573935 New energy: -7.8143745287 LBFGS step = 0.000069176 Function value and RMS = -7.8143745287 0.0005336859 after 27 LBFGS steps Eigenvalue % change = 0.000011500 Proposed step size: 0.000056260 D,D2,D3,E+,E-,E = -7.83708 -7.81438 -7.85978 -10088.725614461116 -10088.725614780560 -10088.725610702299 Predicted gradient component = 0.0001597218 New energy: -7.8143752795 LBFGS step = 0.000056260 Function value and RMS = -7.8143752795 0.0005924353 after 28 LBFGS steps Eigenvalue % change = 0.000009608 Proposed step size: 0.000163363 D,D2,D3,E+,E-,E = -7.89668 -7.81438 -7.97899 -10088.725614506751 -10088.725614794530 -10088.725610702299 Predicted gradient component = 0.0001438893 New energy: -7.8143756492 LBFGS step = 0.000163363 Function value and RMS = -7.8143756492 0.0015013642 after 29 LBFGS steps Eigenvalue % change = 0.000004732 Proposed step size: 0.000027941 D,D2,D3,E+,E-,E = -7.92556 -7.81438 -8.03673 -10088.725614520721 -10088.725614809431 -10088.725610702299 Predicted gradient component = 0.0001443550 New energy: -7.8143766526 LBFGS step = 0.000027941 Function value and RMS = -7.8143766526 0.0004316227 after 30 LBFGS steps Eigenvalue % change = 0.000012840 Proposed step size: 0.000013411 D,D2,D3,E+,E-,E = -7.89855 -7.81438 -7.98272 -10088.725614486262 -10088.725614816882 -10088.725610702299 Predicted gradient component = 0.0001653098 New energy: -7.8143768609 LBFGS step = 0.000013411 Function value and RMS = -7.8143768609 0.0003849139 after 31 LBFGS steps Eigenvalue % change = 0.000002665 Proposed step size: 0.000049885 D,D2,D3,E+,E-,E = -7.89855 -7.81438 -7.98272 -10088.725614485331 -10088.725614817813 -10088.725610702299 Predicted gradient component = 0.0001662411 New energy: -7.8143773027 LBFGS step = 0.000049885 Function value and RMS = -7.8143773027 0.0005933641 after 32 LBFGS steps Eigenvalue % change = 0.000005654 Proposed step size: 0.000079281 D,D2,D3,E+,E-,E = -7.86595 -7.81438 -7.91752 -10088.725614468567 -10088.725614801981 -10088.725610702299 Predicted gradient component = 0.0001667067 New energy: -7.8143775606 LBFGS step = 0.000079281 Function value and RMS = -7.8143775606 0.0008151887 after 33 LBFGS steps Eigenvalue % change = 0.000003301 Proposed step size: 0.000012243 D,D2,D3,E+,E-,E = -7.87247 -7.81438 -7.93056 -10088.725614485331 -10088.725614791736 -10088.725610702299 Predicted gradient component = 0.0001532026 New energy: -7.8143778547 LBFGS step = 0.000012243 Function value and RMS = -7.8143778547 0.0003053037 after 34 LBFGS steps Eigenvalue % change = 0.000003764 Proposed step size: 0.000020551 D,D2,D3,E+,E-,E = -7.82218 -7.81438 -7.82998 -10088.725614442490 -10088.725614784285 -10088.725610702299 Predicted gradient component = 0.0001708977 New energy: -7.8143779747 LBFGS step = 0.000020551 Function value and RMS = -7.8143779747 0.0002553054 after 35 LBFGS steps Eigenvalue % change = 0.000001535 Diagonal inverse Hessian elements = 0.0003361370 Reason for termination: Convergence achieved Smallest eigenvalue converged in 35 steps value is -7.814378 overlap 0.999988 EF step uphill of magnitude 0.000021 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000167 -7.814378 0.000021 0.389743 0.000132 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7256107312 0.0052582109 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0040422465 New energy: -10088.7256889604 LBFGS step = 0.004042247 Function value and RMS = -10088.7256889604 0.0078451270 after 1 LBFGS steps Proposed step size: 0.0008364809 New energy: -10088.7257657964 LBFGS step = 0.000836481 Function value and RMS = -10088.7257657964 0.0041291147 after 2 LBFGS steps Proposed step size: 0.0007710822 New energy: -10088.7258178359 LBFGS step = 0.000771082 Function value and RMS = -10088.7258178359 0.0042732789 after 3 LBFGS steps Proposed step size: 0.0016006052 New energy: -10088.7258884199 LBFGS step = 0.001600605 Function value and RMS = -10088.7258884199 0.0050520337 after 4 LBFGS steps Proposed step size: 0.0051590760 New energy: -10088.7259177268 LBFGS step = 0.005159076 Function value and RMS = -10088.7259177268 0.0127545733 after 5 LBFGS steps Proposed step size: 0.0004975511 New energy: -10088.7260251194 LBFGS step = 0.000497551 Function value and RMS = -10088.7260251194 0.0041996870 after 6 LBFGS steps Proposed step size: 0.0010096205 New energy: -10088.7260616943 LBFGS step = 0.001009620 Function value and RMS = -10088.7260616943 0.0028699697 after 7 LBFGS steps Proposed step size: 0.0019659609 New energy: -10088.7261048546 LBFGS step = 0.001965961 Function value and RMS = -10088.7261048546 0.0039972612 after 8 LBFGS steps Proposed step size: 0.0027446885 New energy: -10088.7261733199 LBFGS step = 0.002744688 Function value and RMS = -10088.7261733199 0.0051473510 after 9 LBFGS steps Proposed step size: 0.0065310656 New energy: -10088.7262176629 LBFGS step = 0.006531066 Function value and RMS = -10088.7262176629 0.0112750629 after 10 LBFGS steps Proposed step size: 0.0006103387 New energy: -10088.7263246328 LBFGS step = 0.000610339 Function value and RMS = -10088.7263246328 0.0040355280 after 11 LBFGS steps Proposed step size: 0.0006479589 New energy: -10088.7263652673 LBFGS step = 0.000647959 Function value and RMS = -10088.7263652673 0.0033540374 after 12 LBFGS steps Proposed step size: 0.0010183869 New energy: -10088.7264185725 LBFGS step = 0.001018387 Function value and RMS = -10088.7264185725 0.0040992855 after 13 LBFGS steps Proposed step size: 0.0024563524 New energy: -10088.7264859341 LBFGS step = 0.002456352 Function value and RMS = -10088.7264859341 0.0060738579 after 14 LBFGS steps Proposed step size: 0.0042176518 New energy: -10088.7265557153 LBFGS step = 0.004217652 Function value and RMS = -10088.7265557153 0.0052640118 after 15 LBFGS steps Proposed step size: 0.0020545969 New energy: -10088.7266120287 LBFGS step = 0.002054597 Function value and RMS = -10088.7266120287 0.0034264843 after 16 LBFGS steps Proposed step size: 0.0027158628 New energy: -10088.7266763244 LBFGS step = 0.002715863 Function value and RMS = -10088.7266763244 0.0043477066 after 17 LBFGS steps Proposed step size: 0.0022603129 New energy: -10088.7267244002 LBFGS step = 0.002260313 Function value and RMS = -10088.7267244002 0.0054431955 after 18 LBFGS steps Proposed step size: 0.0026841094 New energy: -10088.7268004604 LBFGS step = 0.002684109 Function value and RMS = -10088.7268004604 0.0047684179 after 19 LBFGS steps Proposed step size: 0.0055208508 New energy: -10088.7268761313 LBFGS step = 0.005520851 Function value and RMS = -10088.7268761313 0.0109592926 after 20 LBFGS steps Proposed step size: 0.0019703217 New energy: -10088.7269895244 LBFGS step = 0.001970322 Function value and RMS = -10088.7269895244 0.0043531692 after 21 LBFGS steps Proposed step size: 0.0004063481 New energy: -10088.7270401437 LBFGS step = 0.000406348 Function value and RMS = -10088.7270401437 0.0040049624 after 22 LBFGS steps Proposed step size: 0.0028227751 New energy: -10088.7271329649 LBFGS step = 0.002822775 Function value and RMS = -10088.7271329649 0.0051385256 after 23 LBFGS steps Proposed step size: 0.0063262961 New energy: -10088.7271168400 LBFGS step = 0.006326296 Function value and RMS = -10088.7271168400 0.0141103098 after 24 LBFGS steps Proposed step size: 0.0007103777 New energy: -10088.7272375897 LBFGS step = 0.000710378 Function value and RMS = -10088.7272375897 0.0042382626 after 25 LBFGS steps Proposed step size: 0.0011374701 New energy: -10088.7272720449 LBFGS step = 0.001137470 Function value and RMS = -10088.7272720449 0.0029053545 after 26 LBFGS steps Proposed step size: 0.0031130623 New energy: -10088.7273303000 LBFGS step = 0.003113062 Function value and RMS = -10088.7273303000 0.0039002207 after 27 LBFGS steps Proposed step size: 0.0030725271 New energy: -10088.7273978274 LBFGS step = 0.003072527 Function value and RMS = -10088.7273978274 0.0043724602 after 28 LBFGS steps Proposed step size: 0.0078658697 New energy: -10088.7273478163 LBFGS step = 0.007865870 Function value and RMS = -10088.7273478163 0.0173752806 after 29 LBFGS steps Proposed step size: 0.0013924626 New energy: -10088.7275271835 LBFGS step = 0.001392463 Function value and RMS = -10088.7275271835 0.0037806458 after 30 LBFGS steps Proposed step size: 0.0005279565 New energy: -10088.7275566440 LBFGS step = 0.000527956 Function value and RMS = -10088.7275566440 0.0026835309 after 31 LBFGS steps Proposed step size: 0.0012384908 New energy: -10088.7276132582 LBFGS step = 0.001238491 Function value and RMS = -10088.7276132582 0.0035849980 after 32 LBFGS steps Proposed step size: 0.0024395943 New energy: -10088.7276802752 LBFGS step = 0.002439594 Function value and RMS = -10088.7276802752 0.0043493997 after 33 LBFGS steps Proposed step size: 0.0087098503 New energy: -10088.7276718728 LBFGS step = 0.008709850 Function value and RMS = -10088.7276718728 0.0134100227 after 34 LBFGS steps Proposed step size: 0.0009217602 New energy: -10088.7278107051 LBFGS step = 0.000921760 Function value and RMS = -10088.7278107051 0.0032310924 after 35 LBFGS steps Proposed step size: 0.0003975904 New energy: -10088.7278365428 LBFGS step = 0.000397590 Function value and RMS = -10088.7278365428 0.0027430477 after 36 LBFGS steps Proposed step size: 0.0020766369 New energy: -10088.7278860593 LBFGS step = 0.002076637 Function value and RMS = -10088.7278860593 0.0037240539 after 37 LBFGS steps Proposed step size: 0.0032951871 New energy: -10088.7279196260 LBFGS step = 0.003295187 Function value and RMS = -10088.7279196260 0.0086461177 after 38 LBFGS steps Proposed step size: 0.0014802392 New energy: -10088.7279810105 LBFGS step = 0.001480239 Function value and RMS = -10088.7279810105 0.0038096407 after 39 LBFGS steps Proposed step size: 0.0016481689 New energy: -10088.7280217037 LBFGS step = 0.001648169 Function value and RMS = -10088.7280217037 0.0027460656 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006222058 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0027461 Beginning of optimization cycle 8. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.79610 -7.78325 -7.80895 -10088.728025658987 -10088.728025544435 -10088.728021703660 Predicted gradient component = -0.0000572763 Function value and RMS = -7.7832539469 0.0052721975 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.3416774508 ,factor on device: 0.3416774508 ,G norm: 0.3416774508 Proposed step size: 0.0341677451 D,D2,D3,E+,E-,E = -7.53067 -7.57883 -7.48252 -10088.728025507182 -10088.728025430813 -10088.728021703660 Predicted gradient component = -0.0000381842 New energy: -7.5788260248 Function increased from -7.7832539469 to -7.5788260248 - reducing step size to 0.0011674348 D,D2,D3,E+,E-,E = -7.85850 -7.78157 -7.93543 -10088.728025700897 -10088.728025564924 -10088.728021703660 Predicted gradient component = -0.0000679865 New energy: -7.7815688100 Function increased from -7.7832539469 to -7.7815688100 - reducing step size to 0.0001167435 D,D2,D3,E+,E-,E = -7.77468 -7.78327 -7.76609 -10088.728025643155 -10088.728025538847 -10088.728021703660 Predicted gradient component = -0.0000521541 New energy: -7.7832730686 LBFGS step = 0.000116743 Function value and RMS = -7.7832730686 0.0033611928 after 1 LBFGS steps Eigenvalue % change = 0.000245678 Proposed step size: 0.000055606 D,D2,D3,E+,E-,E = -7.79796 -7.78328 -7.81265 -10088.728025650606 -10088.728025554679 -10088.728021703660 Predicted gradient component = -0.0000479631 New energy: -7.7832812298 LBFGS step = 0.000055606 Function value and RMS = -7.7832812298 0.0022113521 after 2 LBFGS steps Eigenvalue % change = 0.000104855 Proposed step size: 0.000137044 D,D2,D3,E+,E-,E = -7.79890 -7.78329 -7.81450 -10088.728025667369 -10088.728025538847 -10088.728021703660 Predicted gradient component = -0.0000642613 New energy: -7.7832910478 LBFGS step = 0.000137044 Function value and RMS = -7.7832910478 0.0018400958 after 3 LBFGS steps Eigenvalue % change = 0.000126142 Proposed step size: 0.000107900 D,D2,D3,E+,E-,E = -7.79238 -7.78330 -7.80146 -10088.728025644086 -10088.728025555611 -10088.728021703660 Predicted gradient component = -0.0000442378 New energy: -7.7832956593 LBFGS step = 0.000107900 Function value and RMS = -7.7832956593 0.0024148901 after 4 LBFGS steps Eigenvalue % change = 0.000059249 Proposed step size: 0.000068351 D,D2,D3,E+,E-,E = -7.77841 -7.78330 -7.77351 -10088.728025655262 -10088.728025530465 -10088.728021703660 Predicted gradient component = -0.0000623986 New energy: -7.7832997224 LBFGS step = 0.000068351 Function value and RMS = -7.7832997224 0.0014551688 after 5 LBFGS steps Eigenvalue % change = 0.000052203 Proposed step size: 0.000112212 D,D2,D3,E+,E-,E = -7.82218 -7.78330 -7.86105 -10088.728025660850 -10088.728025568649 -10088.728021703660 Predicted gradient component = -0.0000461005 New energy: -7.7833038583 LBFGS step = 0.000112212 Function value and RMS = -7.7833038583 0.0013212755 after 6 LBFGS steps Eigenvalue % change = 0.000053137 Proposed step size: 0.000098216 D,D2,D3,E+,E-,E = -7.79051 -7.78331 -7.79772 -10088.728025642224 -10088.728025555611 -10088.728021703660 Predicted gradient component = -0.0000433065 New energy: -7.7833064706 LBFGS step = 0.000098216 Function value and RMS = -7.7833064706 0.0016225361 after 7 LBFGS steps Eigenvalue % change = 0.000033563 Proposed step size: 0.000104459 D,D2,D3,E+,E-,E = -7.81659 -7.78331 -7.84987 -10088.728025673889 -10088.728025550023 -10088.728021703660 Predicted gradient component = -0.0000619330 New energy: -7.7833091412 LBFGS step = 0.000104459 Function value and RMS = -7.7833091412 0.0011428431 after 8 LBFGS steps Eigenvalue % change = 0.000034312 Proposed step size: 0.000084629 D,D2,D3,E+,E-,E = -7.79331 -7.78331 -7.80330 -10088.728025660850 -10088.728025539778 -10088.728021703660 Predicted gradient component = -0.0000605360 New energy: -7.7833111306 LBFGS step = 0.000084629 Function value and RMS = -7.7833111306 0.0011030668 after 9 LBFGS steps Eigenvalue % change = 0.000025560 Proposed step size: 0.000076283 D,D2,D3,E+,E-,E = -7.78213 -7.78331 -7.78095 -10088.728025671095 -10088.728025518358 -10088.728021703660 Predicted gradient component = -0.0000763685 New energy: -7.7833128458 LBFGS step = 0.000076283 Function value and RMS = -7.7833128458 0.0010397763 after 10 LBFGS steps Eigenvalue % change = 0.000022036 Proposed step size: 0.000080424 D,D2,D3,E+,E-,E = -7.77747 -7.78331 -7.77163 -10088.728025657125 -10088.728025527671 -10088.728021703660 Predicted gradient component = -0.0000647269 New energy: -7.7833148122 LBFGS step = 0.000080424 Function value and RMS = -7.7833148122 0.0010535331 after 11 LBFGS steps Eigenvalue % change = 0.000025264 Proposed step size: 0.000253031 D,D2,D3,E+,E-,E = -7.81193 -7.78332 -7.84055 -10088.728025672957 -10088.728025546297 -10088.728021703660 Predicted gradient component = -0.0000633299 New energy: -7.7833163109 LBFGS step = 0.000253031 Function value and RMS = -7.7833163109 0.0027182035 after 12 LBFGS steps Eigenvalue % change = 0.000019256 Proposed step size: 0.000059744 D,D2,D3,E+,E-,E = -7.81287 -7.78332 -7.84241 -10088.728025659919 -10088.728025560267 -10088.728021703660 Predicted gradient component = -0.0000498258 New energy: -7.7833192700 LBFGS step = 0.000059744 Function value and RMS = -7.7833192700 0.0007869801 after 13 LBFGS steps Eigenvalue % change = 0.000038018 Proposed step size: 0.000021269 D,D2,D3,E+,E-,E = -7.81380 -7.78332 -7.84427 -10088.728025640361 -10088.728025580756 -10088.728021703660 Predicted gradient component = -0.0000298023 New energy: -7.7833198302 LBFGS step = 0.000021269 Function value and RMS = -7.7833198302 0.0005417877 after 14 LBFGS steps Eigenvalue % change = 0.000007198 Proposed step size: 0.000047636 D,D2,D3,E+,E-,E = -7.82311 -7.78332 -7.86290 -10088.728025670163 -10088.728025560267 -10088.728021703660 Predicted gradient component = -0.0000549480 New energy: -7.7833206162 LBFGS step = 0.000047636 Function value and RMS = -7.7833206162 0.0005916023 after 15 LBFGS steps Eigenvalue % change = 0.000010098 Proposed step size: 0.000108947 D,D2,D3,E+,E-,E = -7.82683 -7.78332 -7.87035 -10088.728025665507 -10088.728025568649 -10088.728021703660 Predicted gradient component = -0.0000484288 New energy: -7.7833211198 LBFGS step = 0.000108947 Function value and RMS = -7.7833211198 0.0012670996 after 16 LBFGS steps Eigenvalue % change = 0.000006470 Proposed step size: 0.000019307 D,D2,D3,E+,E-,E = -7.81938 -7.78332 -7.85545 -10088.728025675751 -10088.728025550954 -10088.728021703660 Predicted gradient component = -0.0000623986 New energy: -7.7833217847 LBFGS step = 0.000019307 Function value and RMS = -7.7833217847 0.0005447286 after 17 LBFGS steps Eigenvalue % change = 0.000008543 Proposed step size: 0.000036305 D,D2,D3,E+,E-,E = -7.81659 -7.78332 -7.84986 -10088.728025659919 -10088.728025563993 -10088.728021703660 Predicted gradient component = -0.0000479631 New energy: -7.7833222021 LBFGS step = 0.000036305 Function value and RMS = -7.7833222021 0.0004333929 after 18 LBFGS steps Eigenvalue % change = 0.000005362 Proposed step size: 0.000038770 D,D2,D3,E+,E-,E = -7.78399 -7.78332 -7.78467 -10088.728025663644 -10088.728025527671 -10088.728021703660 Predicted gradient component = -0.0000679865 New energy: -7.7833225256 LBFGS step = 0.000038770 Function value and RMS = -7.7833225256 0.0005200658 after 19 LBFGS steps Eigenvalue % change = 0.000004156 Proposed step size: 0.000093154 D,D2,D3,E+,E-,E = -7.79051 -7.78332 -7.79770 -10088.728025661781 -10088.728025536053 -10088.728021703660 Predicted gradient component = -0.0000628643 New energy: -7.7833233000 LBFGS step = 0.000093154 Function value and RMS = -7.7833233000 0.0006858029 after 20 LBFGS steps Eigenvalue % change = 0.000009950 Proposed step size: 0.000185100 D,D2,D3,E+,E-,E = -7.77282 -7.78332 -7.76231 -10088.728025662713 -10088.728025517426 -10088.728021703660 Predicted gradient component = -0.0000726432 New energy: -7.7833229158 LBFGS step = 0.000185100 Function value and RMS = -7.7833229158 0.0020161288 after 21 LBFGS steps Eigenvalue % change = 0.000004935 Proposed step size: 0.000054136 D,D2,D3,E+,E-,E = -7.83335 -7.78332 -7.88338 -10088.728025695309 -10088.728025545366 -10088.728021703660 Predicted gradient component = -0.0000749715 New energy: -7.7833242714 LBFGS step = 0.000054136 Function value and RMS = -7.7833242714 0.0004471479 after 22 LBFGS steps Eigenvalue % change = 0.000017416 Proposed step size: 0.000012263 D,D2,D3,E+,E-,E = -7.87433 -7.78332 -7.96534 -10088.728025703691 -10088.728025577962 -10088.728021703660 Predicted gradient component = -0.0000628643 New energy: -7.7833244972 LBFGS step = 0.000012263 Function value and RMS = -7.7833244972 0.0003436636 after 23 LBFGS steps Eigenvalue % change = 0.000002902 Proposed step size: 0.000045082 D,D2,D3,E+,E-,E = -7.83522 -7.78332 -7.88711 -10088.728025669232 -10088.728025573306 -10088.728021703660 Predicted gradient component = -0.0000479631 New energy: -7.7833248541 LBFGS step = 0.000045082 Function value and RMS = -7.7833248541 0.0003847795 after 24 LBFGS steps Eigenvalue % change = 0.000004586 Proposed step size: 0.000059237 D,D2,D3,E+,E-,E = -7.79331 -7.78333 -7.80329 -10088.728025630116 -10088.728025570512 -10088.728021703660 Predicted gradient component = -0.0000298023 New energy: -7.7833251664 LBFGS step = 0.000059237 Function value and RMS = -7.7833251664 0.0004615688 after 25 LBFGS steps Eigenvalue % change = 0.000004011 Proposed step size: 0.000093307 D,D2,D3,E+,E-,E = -7.81473 -7.78333 -7.84613 -10088.728025659919 -10088.728025562130 -10088.728021703660 Predicted gradient component = -0.0000488944 New energy: -7.7833252450 LBFGS step = 0.000093307 Function value and RMS = -7.7833252450 0.0006679833 after 26 LBFGS steps Eigenvalue % change = 0.000001011 Proposed step size: 0.000022103 D,D2,D3,E+,E-,E = -7.81380 -7.78333 -7.84427 -10088.728025685996 -10088.728025535122 -10088.728021703660 Predicted gradient component = -0.0000754371 New energy: -7.7833254603 LBFGS step = 0.000022103 Function value and RMS = -7.7833254603 0.0002216545 after 27 LBFGS steps Eigenvalue % change = 0.000002766 Diagonal inverse Hessian elements = 0.0001816666 Reason for termination: Convergence achieved Smallest eigenvalue converged in 27 steps value is -7.783325 overlap 0.999999 EF step uphill of magnitude 0.000004 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000033 -7.783325 -0.000004 0.428718 0.000137 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7280217148 0.0027460656 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0016235815 New energy: -10088.7280515404 LBFGS step = 0.001623582 Function value and RMS = -10088.7280515404 0.0030597028 after 1 LBFGS steps Proposed step size: 0.0030562339 New energy: -10088.7281082729 LBFGS step = 0.003056234 Function value and RMS = -10088.7281082729 0.0038917139 after 2 LBFGS steps Proposed step size: 0.0066780593 New energy: -10088.7281112876 LBFGS step = 0.006678059 Function value and RMS = -10088.7281112876 0.0109324264 after 3 LBFGS steps Proposed step size: 0.0009434304 New energy: -10088.7282065228 LBFGS step = 0.000943430 Function value and RMS = -10088.7282065228 0.0030701992 after 4 LBFGS steps Proposed step size: 0.0002768206 New energy: -10088.7282329379 LBFGS step = 0.000276821 Function value and RMS = -10088.7282329379 0.0028436048 after 5 LBFGS steps Proposed step size: 0.0016352179 New energy: -10088.7282849206 LBFGS step = 0.001635218 Function value and RMS = -10088.7282849206 0.0035848358 after 6 LBFGS steps Proposed step size: 0.0040713525 New energy: -10088.7283483418 LBFGS step = 0.004071353 Function value and RMS = -10088.7283483418 0.0066948181 after 7 LBFGS steps Proposed step size: 0.0048974780 New energy: -10088.7284180913 LBFGS step = 0.004897478 Function value and RMS = -10088.7284180913 0.0040082420 after 8 LBFGS steps Proposed step size: 0.0020961160 New energy: -10088.7284649331 LBFGS step = 0.002096116 Function value and RMS = -10088.7284649331 0.0031188892 after 9 LBFGS steps Proposed step size: 0.0043934984 New energy: -10088.7285299255 LBFGS step = 0.004393498 Function value and RMS = -10088.7285299255 0.0052026934 after 10 LBFGS steps Proposed step size: 0.0027308421 New energy: -10088.7285817852 LBFGS step = 0.002730842 Function value and RMS = -10088.7285817852 0.0052299779 after 11 LBFGS steps Proposed step size: 0.0018768510 New energy: -10088.7286350355 LBFGS step = 0.001876851 Function value and RMS = -10088.7286350355 0.0043012676 after 12 LBFGS steps Proposed step size: 0.0052323113 New energy: -10088.7287080362 LBFGS step = 0.005232311 Function value and RMS = -10088.7287080362 0.0071495866 after 13 LBFGS steps Proposed step size: 0.0025636221 New energy: -10088.7287596827 LBFGS step = 0.002563622 Function value and RMS = -10088.7287596827 0.0049839407 after 14 LBFGS steps Proposed step size: 0.0004873372 New energy: -10088.7287937086 LBFGS step = 0.000487337 Function value and RMS = -10088.7287937086 0.0038612364 after 15 LBFGS steps Proposed step size: 0.0056180672 New energy: -10088.7289053528 LBFGS step = 0.005618067 Function value and RMS = -10088.7289053528 0.0043493153 after 16 LBFGS steps Proposed step size: 0.0048801121 New energy: -10088.7289350741 LBFGS step = 0.004880112 Function value and RMS = -10088.7289350741 0.0082225668 after 17 LBFGS steps Proposed step size: 0.0009708752 New energy: -10088.7289836574 LBFGS step = 0.000970875 Function value and RMS = -10088.7289836574 0.0044060234 after 18 LBFGS steps Proposed step size: 0.0028583914 New energy: -10088.7290432118 LBFGS step = 0.002858391 Function value and RMS = -10088.7290432118 0.0030883461 after 19 LBFGS steps Proposed step size: 0.0025462203 New energy: -10088.7290812368 LBFGS step = 0.002546220 Function value and RMS = -10088.7290812368 0.0036922718 after 20 LBFGS steps Proposed step size: 0.0046165833 New energy: -10088.7291571964 LBFGS step = 0.004616583 Function value and RMS = -10088.7291571964 0.0041088384 after 21 LBFGS steps Proposed step size: 0.0101583096 New energy: -10088.7289441060 Function increased from -10088.7291571964 to -10088.7289441060 - reducing step size to 0.0010158310 New energy: -10088.7291774210 LBFGS step = 0.001015831 Function value and RMS = -10088.7291774210 0.0038114499 after 22 LBFGS steps Proposed step size: 0.0054199200 New energy: -10088.7292508874 LBFGS step = 0.005419920 Function value and RMS = -10088.7292508874 0.0030282218 after 23 LBFGS steps Proposed step size: 0.0038426012 New energy: -10088.7293089200 LBFGS step = 0.003842601 Function value and RMS = -10088.7293089200 0.0033680713 after 24 LBFGS steps Proposed step size: 0.0054669517 New energy: -10088.7293387055 LBFGS step = 0.005466952 Function value and RMS = -10088.7293387055 0.0074464240 after 25 LBFGS steps Proposed step size: 0.0011598799 New energy: -10088.7293878086 LBFGS step = 0.001159880 Function value and RMS = -10088.7293878086 0.0027160155 after 26 LBFGS steps Proposed step size: 0.0005294782 New energy: -10088.7294046888 LBFGS step = 0.000529478 Function value and RMS = -10088.7294046888 0.0024971783 after 27 LBFGS steps Proposed step size: 0.0010820352 New energy: -10088.7294466337 LBFGS step = 0.001082035 Function value and RMS = -10088.7294466337 0.0034292469 after 28 LBFGS steps Proposed step size: 0.0036033001 New energy: -10088.7294850778 LBFGS step = 0.003603300 Function value and RMS = -10088.7294850778 0.0063834618 after 29 LBFGS steps Proposed step size: 0.0033116212 New energy: -10088.7295308746 LBFGS step = 0.003311621 Function value and RMS = -10088.7295308746 0.0034797759 after 30 LBFGS steps Proposed step size: 0.0034066666 New energy: -10088.7295649806 LBFGS step = 0.003406667 Function value and RMS = -10088.7295649806 0.0026156776 after 31 LBFGS steps Proposed step size: 0.0034895725 New energy: -10088.7295992216 LBFGS step = 0.003489573 Function value and RMS = -10088.7295992216 0.0035292888 after 32 LBFGS steps Proposed step size: 0.0041888942 New energy: -10088.7296428932 LBFGS step = 0.004188894 Function value and RMS = -10088.7296428932 0.0049110605 after 33 LBFGS steps Proposed step size: 0.0028106018 New energy: -10088.7296948945 LBFGS step = 0.002810602 Function value and RMS = -10088.7296948945 0.0039888575 after 34 LBFGS steps Proposed step size: 0.0025721552 New energy: -10088.7297466202 LBFGS step = 0.002572155 Function value and RMS = -10088.7297466202 0.0043276380 after 35 LBFGS steps Proposed step size: 0.0008211935 New energy: -10088.7297836663 LBFGS step = 0.000821194 Function value and RMS = -10088.7297836663 0.0035545058 after 36 LBFGS steps Proposed step size: 0.0004810860 New energy: -10088.7298109336 LBFGS step = 0.000481086 Function value and RMS = -10088.7298109336 0.0031715847 after 37 LBFGS steps Proposed step size: 0.0039587585 New energy: -10088.7298758244 LBFGS step = 0.003958759 Function value and RMS = -10088.7298758244 0.0050389785 after 38 LBFGS steps Proposed step size: 0.0051345005 New energy: -10088.7299240334 LBFGS step = 0.005134500 Function value and RMS = -10088.7299240334 0.0054474949 after 39 LBFGS steps Proposed step size: 0.0023341619 New energy: -10088.7299646363 LBFGS step = 0.002334162 Function value and RMS = -10088.7299646363 0.0036675151 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005442542 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0036675 Beginning of optimization cycle 9. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.76909 -7.77906 -7.75913 -10088.729968587868 -10088.729968453757 -10088.729964636266 Predicted gradient component = -0.0000670552 Function value and RMS = -7.7790608008 0.0050116666 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.3247931151 ,factor on device: 0.3247931151 ,G norm: 0.3247931151 Proposed step size: 0.0324793115 D,D2,D3,E+,E-,E = -7.60239 -7.60996 -7.59482 -10088.729968446307 -10088.729968428612 -10088.729964636266 Predicted gradient component = -0.0000088476 New energy: -7.6099563608 Function increased from -7.7790608008 to -7.6099563608 - reducing step size to 0.0010549057 D,D2,D3,E+,E-,E = -7.76816 -7.77768 -7.75865 -10088.729968564585 -10088.729968476109 -10088.729964636266 Predicted gradient component = -0.0000442378 New energy: -7.7776778789 Function increased from -7.7790608008 to -7.7776778789 - reducing step size to 0.0001054906 D,D2,D3,E+,E-,E = -7.78865 -7.77908 -7.79822 -10088.729968570173 -10088.729968491010 -10088.729964636266 Predicted gradient component = -0.0000395812 New energy: -7.7790777900 LBFGS step = 0.000105491 Function value and RMS = -7.7790777900 0.0031192675 after 1 LBFGS steps Eigenvalue % change = 0.000218397 Proposed step size: 0.000054661 D,D2,D3,E+,E-,E = -7.75699 -7.77908 -7.73489 -10088.729968559928 -10088.729968469590 -10088.729964636266 Predicted gradient component = -0.0000451691 New energy: -7.7790846202 LBFGS step = 0.000054661 Function value and RMS = -7.7790846202 0.0019587194 after 2 LBFGS steps Eigenvalue % change = 0.000087802 Proposed step size: 0.000092642 D,D2,D3,E+,E-,E = -7.76816 -7.77909 -7.75723 -10088.729968577623 -10088.729968463071 -10088.729964636266 Predicted gradient component = -0.0000572763 New energy: -7.7790907370 LBFGS step = 0.000092642 Function value and RMS = -7.7790907370 0.0015306394 after 3 LBFGS steps Eigenvalue % change = 0.000078632 Proposed step size: 0.000094310 D,D2,D3,E+,E-,E = -7.79796 -7.77909 -7.81683 -10088.729968597181 -10088.729968473315 -10088.729964636266 Predicted gradient component = -0.0000619330 New energy: -7.7790945728 LBFGS step = 0.000094310 Function value and RMS = -7.7790945728 0.0019409665 after 4 LBFGS steps Eigenvalue % change = 0.000049309 Proposed step size: 0.000087988 D,D2,D3,E+,E-,E = -7.78958 -7.77910 -7.80007 -10088.729968572035 -10088.729968490079 -10088.729964636266 Predicted gradient component = -0.0000409782 New energy: -7.7790980222 LBFGS step = 0.000087988 Function value and RMS = -7.7790980222 0.0012687263 after 5 LBFGS steps Eigenvalue % change = 0.000044342 Proposed step size: 0.000078272 D,D2,D3,E+,E-,E = -7.80728 -7.77910 -7.83545 -10088.729968596250 -10088.729968483560 -10088.729964636266 Predicted gradient component = -0.0000563450 New energy: -7.7791006247 LBFGS step = 0.000078272 Function value and RMS = -7.7791006247 0.0011847597 after 6 LBFGS steps Eigenvalue % change = 0.000033454 Proposed step size: 0.000115134 D,D2,D3,E+,E-,E = -7.79983 -7.77910 -7.82055 -10088.729968586937 -10088.729968485422 -10088.729964636266 Predicted gradient component = -0.0000507571 New energy: -7.7791036460 LBFGS step = 0.000115134 Function value and RMS = -7.7791036460 0.0014101840 after 7 LBFGS steps Eigenvalue % change = 0.000038840 Proposed step size: 0.000163650 D,D2,D3,E+,E-,E = -7.76537 -7.77911 -7.75163 -10088.729968572967 -10088.729968464933 -10088.729964636266 Predicted gradient component = -0.0000540167 New energy: -7.7791067085 LBFGS step = 0.000163650 Function value and RMS = -7.7791067085 0.0018297659 after 8 LBFGS steps Eigenvalue % change = 0.000039368 Proposed step size: 0.000110967 D,D2,D3,E+,E-,E = -7.75605 -7.77911 -7.73300 -10088.729968573898 -10088.729968454689 -10088.729964636266 Predicted gradient component = -0.0000596046 New energy: -7.7791096259 LBFGS step = 0.000110967 Function value and RMS = -7.7791096259 0.0011522179 after 9 LBFGS steps Eigenvalue % change = 0.000037504 Proposed step size: 0.000090537 D,D2,D3,E+,E-,E = -7.78586 -7.77911 -7.79260 -10088.729968586937 -10088.729968471453 -10088.729964636266 Predicted gradient component = -0.0000577420 New energy: -7.7791118462 LBFGS step = 0.000090537 Function value and RMS = -7.7791118462 0.0009752589 after 10 LBFGS steps Eigenvalue % change = 0.000028541 Proposed step size: 0.000109975 D,D2,D3,E+,E-,E = -7.72905 -7.77911 -7.67898 -10088.729968554340 -10088.729968447238 -10088.729964636266 Predicted gradient component = -0.0000535510 New energy: -7.7791139580 LBFGS step = 0.000109975 Function value and RMS = -7.7791139580 0.0012127080 after 11 LBFGS steps Eigenvalue % change = 0.000027147 Proposed step size: 0.000183305 D,D2,D3,E+,E-,E = -7.79424 -7.77912 -7.80936 -10088.729968596250 -10088.729968470521 -10088.729964636266 Predicted gradient component = -0.0000628643 New energy: -7.7791163417 LBFGS step = 0.000183305 Function value and RMS = -7.7791163417 0.0013592419 after 12 LBFGS steps Eigenvalue % change = 0.000030642 Proposed step size: 0.000102859 D,D2,D3,E+,E-,E = -7.76723 -7.77912 -7.75534 -10088.729968580417 -10088.729968459345 -10088.729964636266 Predicted gradient component = -0.0000605360 New energy: -7.7791181199 LBFGS step = 0.000102859 Function value and RMS = -7.7791181199 0.0009618422 after 13 LBFGS steps Eigenvalue % change = 0.000022859 Proposed step size: 0.000054268 D,D2,D3,E+,E-,E = -7.77375 -7.77912 -7.76838 -10088.729968598112 -10088.729968448170 -10088.729964636266 Predicted gradient component = -0.0000749715 New energy: -7.7791191549 LBFGS step = 0.000054268 Function value and RMS = -7.7791191549 0.0007062350 after 14 LBFGS steps Eigenvalue % change = 0.000013305 Proposed step size: 0.000046921 D,D2,D3,E+,E-,E = -7.65454 -7.77912 -7.52996 -10088.729968525469 -10088.729968401603 -10088.729964636266 Predicted gradient component = -0.0000619330 New energy: -7.7791198864 LBFGS step = 0.000046921 Function value and RMS = -7.7791198864 0.0006847867 after 15 LBFGS steps Eigenvalue % change = 0.000009404 Proposed step size: 0.000063553 D,D2,D3,E+,E-,E = -7.74488 -7.77912 -7.71064 -10088.729968582280 -10088.729968435131 -10088.729964636266 Predicted gradient component = -0.0000735745 New energy: -7.7791207152 LBFGS step = 0.000063553 Function value and RMS = -7.7791207152 0.0005769711 after 16 LBFGS steps Eigenvalue % change = 0.000010654 Proposed step size: 0.000077616 D,D2,D3,E+,E-,E = -7.77375 -7.77912 -7.76838 -10088.729968576692 -10088.729968469590 -10088.729964636266 Predicted gradient component = -0.0000535510 New energy: -7.7791212991 LBFGS step = 0.000077616 Function value and RMS = -7.7791212991 0.0006491615 after 17 LBFGS steps Eigenvalue % change = 0.000007506 Proposed step size: 0.000038887 D,D2,D3,E+,E-,E = -7.73836 -7.77912 -7.69760 -10088.729968575761 -10088.729968435131 -10088.729964636266 Predicted gradient component = -0.0000703149 New energy: -7.7791216284 LBFGS step = 0.000038887 Function value and RMS = -7.7791216284 0.0004973413 after 18 LBFGS steps Eigenvalue % change = 0.000004233 Proposed step size: 0.000011482 D,D2,D3,E+,E-,E = -7.71973 -7.77912 -7.66034 -10088.729968568310 -10088.729968423955 -10088.729964636266 Predicted gradient component = -0.0000721775 New energy: -7.7791218233 LBFGS step = 0.000011482 Function value and RMS = -7.7791218233 0.0003754282 after 19 LBFGS steps Eigenvalue % change = 0.000002505 Proposed step size: 0.000044743 D,D2,D3,E+,E-,E = -7.68807 -7.77912 -7.59701 -10088.729968535714 -10088.729968424886 -10088.729964636266 Predicted gradient component = -0.0000554137 New energy: -7.7791223174 LBFGS step = 0.000044743 Function value and RMS = -7.7791223174 0.0003958472 after 20 LBFGS steps Eigenvalue % change = 0.000006352 Proposed step size: 0.000065084 D,D2,D3,E+,E-,E = -7.76071 -7.77912 -7.74230 -10088.729968572035 -10088.729968461208 -10088.729964636266 Predicted gradient component = -0.0000554137 New energy: -7.7791226170 LBFGS step = 0.000065084 Function value and RMS = -7.7791226170 0.0007674348 after 21 LBFGS steps Eigenvalue % change = 0.000003851 Proposed step size: 0.000043226 D,D2,D3,E+,E-,E = -7.72811 -7.77912 -7.67711 -10088.729968567379 -10088.729968433268 -10088.729964636266 Predicted gradient component = -0.0000670552 New energy: -7.7791229003 LBFGS step = 0.000043226 Function value and RMS = -7.7791229003 0.0004246024 after 22 LBFGS steps Eigenvalue % change = 0.000003642 Proposed step size: 0.000043814 D,D2,D3,E+,E-,E = -7.75047 -7.77912 -7.72181 -10088.729968587868 -10088.729968435131 -10088.729964636266 Predicted gradient component = -0.0000763685 New energy: -7.7791231682 LBFGS step = 0.000043814 Function value and RMS = -7.7791231682 0.0002958881 after 23 LBFGS steps Eigenvalue % change = 0.000003443 Diagonal inverse Hessian elements = 0.0003526920 Reason for termination: Convergence achieved Smallest eigenvalue converged in 23 steps value is -7.779123 overlap 0.999999 EF step uphill of magnitude 0.000011 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000082 -7.779123 -0.000011 0.471590 0.000139 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7299646465 0.0036675151 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0052571138 New energy: -10088.7300263382 LBFGS step = 0.005257114 Function value and RMS = -10088.7300263382 0.0032794350 after 1 LBFGS steps Proposed step size: 0.0029674778 New energy: -10088.7300694045 LBFGS step = 0.002967478 Function value and RMS = -10088.7300694045 0.0043980402 after 2 LBFGS steps Proposed step size: 0.0038106487 New energy: -10088.7301366813 LBFGS step = 0.003810649 Function value and RMS = -10088.7301366813 0.0039472541 after 3 LBFGS steps Proposed step size: 0.0041750442 New energy: -10088.7301738681 LBFGS step = 0.004175044 Function value and RMS = -10088.7301738681 0.0080009437 after 4 LBFGS steps Proposed step size: 0.0004397349 New energy: -10088.7302313289 LBFGS step = 0.000439735 Function value and RMS = -10088.7302313289 0.0034455309 after 5 LBFGS steps Proposed step size: 0.0011956027 New energy: -10088.7302667350 LBFGS step = 0.001195603 Function value and RMS = -10088.7302667350 0.0029890617 after 6 LBFGS steps Proposed step size: 0.0034346727 New energy: -10088.7303111581 LBFGS step = 0.003434673 Function value and RMS = -10088.7303111581 0.0037310280 after 7 LBFGS steps Proposed step size: 0.0060143561 New energy: -10088.7303696396 LBFGS step = 0.006014356 Function value and RMS = -10088.7303696396 0.0069028866 after 8 LBFGS steps Proposed step size: 0.0060577290 New energy: -10088.7304371782 LBFGS step = 0.006057729 Function value and RMS = -10088.7304371782 0.0038913049 after 9 LBFGS steps Proposed step size: 0.0028799192 New energy: -10088.7304855976 LBFGS step = 0.002879919 Function value and RMS = -10088.7304855976 0.0030387164 after 10 LBFGS steps Proposed step size: 0.0032899918 New energy: -10088.7305377284 LBFGS step = 0.003289992 Function value and RMS = -10088.7305377284 0.0048474762 after 11 LBFGS steps Proposed step size: 0.0022151256 New energy: -10088.7305828808 LBFGS step = 0.002215126 Function value and RMS = -10088.7305828808 0.0047337144 after 12 LBFGS steps Proposed step size: 0.0017334060 New energy: -10088.7306299061 LBFGS step = 0.001733406 Function value and RMS = -10088.7306299061 0.0038130232 after 13 LBFGS steps Proposed step size: 0.0045873853 New energy: -10088.7306948900 LBFGS step = 0.004587385 Function value and RMS = -10088.7306948900 0.0050758300 after 14 LBFGS steps Proposed step size: 0.0034210500 New energy: -10088.7307362454 LBFGS step = 0.003421050 Function value and RMS = -10088.7307362454 0.0049410822 after 15 LBFGS steps Proposed step size: 0.0015393831 New energy: -10088.7307711402 LBFGS step = 0.001539383 Function value and RMS = -10088.7307711402 0.0037842616 after 16 LBFGS steps Proposed step size: 0.0058216599 New energy: -10088.7308503678 LBFGS step = 0.005821660 Function value and RMS = -10088.7308503678 0.0043100604 after 17 LBFGS steps Proposed step size: 0.0029248877 New energy: -10088.7308864947 LBFGS step = 0.002924888 Function value and RMS = -10088.7308864947 0.0055423078 after 18 LBFGS steps Proposed step size: 0.0009247286 New energy: -10088.7309235474 LBFGS step = 0.000924729 Function value and RMS = -10088.7309235474 0.0041022476 after 19 LBFGS steps Proposed step size: 0.0026029459 New energy: -10088.7309914511 LBFGS step = 0.002602946 Function value and RMS = -10088.7309914511 0.0033628148 after 20 LBFGS steps Proposed step size: 0.0018162681 New energy: -10088.7310156859 LBFGS step = 0.001816268 Function value and RMS = -10088.7310156859 0.0049546343 after 21 LBFGS steps Proposed step size: 0.0012738128 New energy: -10088.7310449462 LBFGS step = 0.001273813 Function value and RMS = -10088.7310449462 0.0037960960 after 22 LBFGS steps Proposed step size: 0.0062831631 New energy: -10088.7311219480 LBFGS step = 0.006283163 Function value and RMS = -10088.7311219480 0.0032552024 after 23 LBFGS steps Proposed step size: 0.0033451310 New energy: -10088.7311536623 LBFGS step = 0.003345131 Function value and RMS = -10088.7311536623 0.0050101676 after 24 LBFGS steps Proposed step size: 0.0028565648 New energy: -10088.7311958466 LBFGS step = 0.002856565 Function value and RMS = -10088.7311958466 0.0041071941 after 25 LBFGS steps Proposed step size: 0.0076355158 New energy: -10088.7312736064 LBFGS step = 0.007635516 Function value and RMS = -10088.7312736064 0.0062815047 after 26 LBFGS steps Proposed step size: 0.0036836518 New energy: -10088.7313221432 LBFGS step = 0.003683652 Function value and RMS = -10088.7313221432 0.0054063350 after 27 LBFGS steps Proposed step size: 0.0005979804 New energy: -10088.7313572420 LBFGS step = 0.000597980 Function value and RMS = -10088.7313572420 0.0037148037 after 28 LBFGS steps Proposed step size: 0.0021288060 New energy: -10088.7314333152 LBFGS step = 0.002128806 Function value and RMS = -10088.7314333152 0.0030935140 after 29 LBFGS steps Proposed step size: 0.0043657637 New energy: -10088.7314767269 LBFGS step = 0.004365764 Function value and RMS = -10088.7314767269 0.0053782082 after 30 LBFGS steps Proposed step size: 0.0057416109 New energy: -10088.7315352950 LBFGS step = 0.005741611 Function value and RMS = -10088.7315352950 0.0038258008 after 31 LBFGS steps Proposed step size: 0.0059191152 New energy: -10088.7316004345 LBFGS step = 0.005919115 Function value and RMS = -10088.7316004345 0.0034694336 after 32 LBFGS steps Proposed step size: 0.0084979400 New energy: -10088.7316407980 LBFGS step = 0.008497940 Function value and RMS = -10088.7316407980 0.0071457281 after 33 LBFGS steps Proposed step size: 0.0008020293 New energy: -10088.7316953195 LBFGS step = 0.000802029 Function value and RMS = -10088.7316953195 0.0035009759 after 34 LBFGS steps Proposed step size: 0.0012135421 New energy: -10088.7317322036 LBFGS step = 0.001213542 Function value and RMS = -10088.7317322036 0.0032356573 after 35 LBFGS steps Proposed step size: 0.0017820552 New energy: -10088.7317834347 LBFGS step = 0.001782055 Function value and RMS = -10088.7317834347 0.0038758514 after 36 LBFGS steps Proposed step size: 0.0054037140 New energy: -10088.7318066200 LBFGS step = 0.005403714 Function value and RMS = -10088.7318066200 0.0091432917 after 37 LBFGS steps Proposed step size: 0.0025397165 New energy: -10088.7318688687 LBFGS step = 0.002539717 Function value and RMS = -10088.7318688687 0.0034060921 after 38 LBFGS steps Proposed step size: 0.0030048829 New energy: -10088.7318976531 LBFGS step = 0.003004883 Function value and RMS = -10088.7318976531 0.0025370383 after 39 LBFGS steps Proposed step size: 0.0037474645 New energy: -10088.7319302037 LBFGS step = 0.003747464 Function value and RMS = -10088.7319302037 0.0030666380 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0015413446 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0030666 Beginning of optimization cycle 10. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.76350 -7.78967 -7.73734 -10088.731934115291 -10088.731934055686 -10088.731930203736 Predicted gradient component = -0.0000298023 Function value and RMS = -7.7896661780 0.1062629525 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1452089804 ,factor on device: 0.1452089804 ,G norm: 6.8866264121 Proposed step size: 0.6886626412 D,D2,D3,E+,E-,E = 14.05273 14.04492 14.06053 -10088.731923223473 -10088.731923131272 -10088.731930203736 Predicted gradient component = -0.0000461005 New energy: 14.0449228646 Function increased from -7.7896661780 to 14.0449228646 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.61449 -7.63113 -7.59785 -10088.731934071518 -10088.731933950447 -10088.731930203736 Predicted gradient component = -0.0000605360 New energy: -7.6311321227 Function increased from -7.7896661780 to -7.6311321227 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.76723 -7.79428 -7.74018 -10088.731934149750 -10088.731934024952 -10088.731930203736 Predicted gradient component = -0.0000623986 New energy: -7.7942785922 LBFGS step = 0.001000000 Function value and RMS = -7.7942785922 0.0371500747 after 1 LBFGS steps Eigenvalue % change = 0.059176923 Proposed step size: 0.000569688 D,D2,D3,E+,E-,E = -7.77096 -7.79500 -7.74691 -10088.731934156269 -10088.731934022158 -10088.731930203736 Predicted gradient component = -0.0000670552 New energy: -7.7949984103 LBFGS step = 0.000569688 Function value and RMS = -7.7949984103 0.0075507309 after 2 LBFGS steps Eigenvalue % change = 0.009234358 Proposed step size: 0.000129133 D,D2,D3,E+,E-,E = -7.77096 -7.79505 -7.74686 -10088.731934148818 -10088.731934029609 -10088.731930203736 Predicted gradient component = -0.0000596046 New energy: -7.7950494788 LBFGS step = 0.000129133 Function value and RMS = -7.7950494788 0.0060172423 after 3 LBFGS steps Eigenvalue % change = 0.000655141 Proposed step size: 0.000484016 D,D2,D3,E+,E-,E = -7.77189 -7.79513 -7.74864 -10088.731934156269 -10088.731934023090 -10088.731930203736 Predicted gradient component = -0.0000665896 New energy: -7.7951340690 LBFGS step = 0.000484016 Function value and RMS = -7.7951340690 0.0075078167 after 4 LBFGS steps Eigenvalue % change = 0.001085167 Proposed step size: 0.000332487 D,D2,D3,E+,E-,E = -7.76444 -7.79514 -7.73374 -10088.731934133917 -10088.731934037991 -10088.731930203736 Predicted gradient component = -0.0000479631 New energy: -7.7951368215 LBFGS step = 0.000332487 Function value and RMS = -7.7951368215 0.0111020222 after 5 LBFGS steps Eigenvalue % change = 0.000035311 Proposed step size: 0.000136061 D,D2,D3,E+,E-,E = -7.75140 -7.79517 -7.70762 -10088.731934135780 -10088.731934023090 -10088.731930203736 Predicted gradient component = -0.0000563450 New energy: -7.7951737690 LBFGS step = 0.000136061 Function value and RMS = -7.7951737690 0.0034426090 after 6 LBFGS steps Eigenvalue % change = 0.000473979 Proposed step size: 0.000058841 D,D2,D3,E+,E-,E = -7.76350 -7.79518 -7.73183 -10088.731934132054 -10088.731934038922 -10088.731930203736 Predicted gradient component = -0.0000465661 New energy: -7.7951839031 LBFGS step = 0.000058841 Function value and RMS = -7.7951839031 0.0025996268 after 7 LBFGS steps Eigenvalue % change = 0.000130004 Proposed step size: 0.000269789 D,D2,D3,E+,E-,E = -7.79331 -7.79521 -7.79140 -10088.731934148818 -10088.731934051961 -10088.731930203736 Predicted gradient component = -0.0000484288 New energy: -7.7952103686 LBFGS step = 0.000269789 Function value and RMS = -7.7952103686 0.0039677384 after 8 LBFGS steps Eigenvalue % change = 0.000339510 Proposed step size: 0.000316850 D,D2,D3,E+,E-,E = -7.76257 -7.79524 -7.72991 -10088.731934132054 -10088.731934037991 -10088.731930203736 Predicted gradient component = -0.0000470318 New energy: -7.7952358687 LBFGS step = 0.000316850 Function value and RMS = -7.7952358687 0.0044949019 after 9 LBFGS steps Eigenvalue % change = 0.000327123 Proposed step size: 0.000797052 D,D2,D3,E+,E-,E = -7.78586 -7.79526 -7.77645 -10088.731934166513 -10088.731934026815 -10088.731930203736 Predicted gradient component = -0.0000698492 New energy: -7.7952641442 LBFGS step = 0.000797052 Function value and RMS = -7.7952641442 0.0087249658 after 10 LBFGS steps Eigenvalue % change = 0.000362727 Proposed step size: 0.000428453 D,D2,D3,E+,E-,E = -7.75140 -7.79528 -7.70751 -10088.731934142299 -10088.731934016570 -10088.731930203736 Predicted gradient component = -0.0000628643 New energy: -7.7952814446 LBFGS step = 0.000428453 Function value and RMS = -7.7952814446 0.0054413131 after 11 LBFGS steps Eigenvalue % change = 0.000221933 Proposed step size: 0.000245221 D,D2,D3,E+,E-,E = -7.79331 -7.79529 -7.79132 -10088.731934138574 -10088.731934062205 -10088.731930203736 Predicted gradient component = -0.0000381842 New energy: -7.7952942717 LBFGS step = 0.000245221 Function value and RMS = -7.7952942717 0.0017129458 after 12 LBFGS steps Eigenvalue % change = 0.000164549 Proposed step size: 0.000037404 D,D2,D3,E+,E-,E = -7.79331 -7.79530 -7.79132 -10088.731934143230 -10088.731934057549 -10088.731930203736 Predicted gradient component = -0.0000428408 New energy: -7.7952970853 LBFGS step = 0.000037404 Function value and RMS = -7.7952970853 0.0011353421 after 13 LBFGS steps Eigenvalue % change = 0.000036094 Proposed step size: 0.000092719 D,D2,D3,E+,E-,E = -7.78027 -7.79530 -7.76524 -10088.731934137642 -10088.731934050098 -10088.731930203736 Predicted gradient component = -0.0000437722 New energy: -7.7953004228 LBFGS step = 0.000092719 Function value and RMS = -7.7953004228 0.0014334362 after 14 LBFGS steps Eigenvalue % change = 0.000042815 Proposed step size: 0.000111431 D,D2,D3,E+,E-,E = -7.77561 -7.79530 -7.75592 -10088.731934132054 -10088.731934051029 -10088.731930203736 Predicted gradient component = -0.0000405125 New energy: -7.7953034635 LBFGS step = 0.000111431 Function value and RMS = -7.7953034635 0.0013978609 after 15 LBFGS steps Eigenvalue % change = 0.000039006 Proposed step size: 0.000219787 D,D2,D3,E+,E-,E = -7.80728 -7.79531 -7.81925 -10088.731934169307 -10088.731934045441 -10088.731930203736 Predicted gradient component = -0.0000619330 New energy: -7.7953061690 LBFGS step = 0.000219787 Function value and RMS = -7.7953061690 0.0027667741 after 16 LBFGS steps Eigenvalue % change = 0.000034708 Proposed step size: 0.000115493 D,D2,D3,E+,E-,E = -7.77934 -7.79531 -7.76337 -10088.731934144162 -10088.731934042647 -10088.731930203736 Predicted gradient component = -0.0000507571 New energy: -7.7953095904 LBFGS step = 0.000115493 Function value and RMS = -7.7953095904 0.0009306804 after 17 LBFGS steps Eigenvalue % change = 0.000043890 Proposed step size: 0.000036245 D,D2,D3,E+,E-,E = -7.78493 -7.79531 -7.77454 -10088.731934129260 -10088.731934063137 -10088.731930203736 Predicted gradient component = -0.0000330620 New energy: -7.7953107940 LBFGS step = 0.000036245 Function value and RMS = -7.7953107940 0.0007659111 after 18 LBFGS steps Eigenvalue % change = 0.000015440 Proposed step size: 0.000101026 D,D2,D3,E+,E-,E = -7.83149 -7.79531 -7.86767 -10088.731934171170 -10088.731934067793 -10088.731930203736 Predicted gradient component = -0.0000516884 New energy: -7.7953124814 LBFGS step = 0.000101026 Function value and RMS = -7.7953124814 0.0011745644 after 19 LBFGS steps Eigenvalue % change = 0.000021647 Proposed step size: 0.000143598 D,D2,D3,E+,E-,E = -7.75512 -7.79531 -7.71493 -10088.731934144162 -10088.731934018433 -10088.731930203736 Predicted gradient component = -0.0000628643 New energy: -7.7953133488 LBFGS step = 0.000143598 Function value and RMS = -7.7953133488 0.0017041603 after 20 LBFGS steps Eigenvalue % change = 0.000011126 Proposed step size: 0.000020535 D,D2,D3,E+,E-,E = -7.75978 -7.79531 -7.72424 -10088.731934155338 -10088.731934011914 -10088.731930203736 Predicted gradient component = -0.0000717118 New energy: -7.7953146079 LBFGS step = 0.000020535 Function value and RMS = -7.7953146079 0.0007731719 after 21 LBFGS steps Eigenvalue % change = 0.000016152 Proposed step size: 0.000065402 D,D2,D3,E+,E-,E = -7.82777 -7.79532 -7.86022 -10088.731934163719 -10088.731934071518 -10088.731930203736 Predicted gradient component = -0.0000461005 New energy: -7.7953157163 LBFGS step = 0.000065402 Function value and RMS = -7.7953157163 0.0006724300 after 22 LBFGS steps Eigenvalue % change = 0.000014218 Proposed step size: 0.000074889 D,D2,D3,E+,E-,E = -7.77747 -7.79532 -7.75963 -10088.731934145093 -10088.731934039854 -10088.731930203736 Predicted gradient component = -0.0000526197 New energy: -7.7953164984 LBFGS step = 0.000074889 Function value and RMS = -7.7953164984 0.0007991914 after 23 LBFGS steps Eigenvalue % change = 0.000010033 Proposed step size: 0.000141723 D,D2,D3,E+,E-,E = -7.77002 -7.79532 -7.74473 -10088.731934151612 -10088.731934025884 -10088.731930203736 Predicted gradient component = -0.0000628643 New energy: -7.7953180072 LBFGS step = 0.000141723 Function value and RMS = -7.7953180072 0.0009504021 after 24 LBFGS steps Eigenvalue % change = 0.000019355 Proposed step size: 0.000235170 D,D2,D3,E+,E-,E = -7.77282 -7.79532 -7.75032 -10088.731934158131 -10088.731934022158 -10088.731930203736 Predicted gradient component = -0.0000679865 New energy: -7.7953166335 LBFGS step = 0.000235170 Function value and RMS = -7.7953166335 0.0027050063 after 25 LBFGS steps Eigenvalue % change = 0.000017623 Proposed step size: 0.000105605 D,D2,D3,E+,E-,E = -7.77561 -7.79532 -7.75591 -10088.731934156269 -10088.731934026815 -10088.731930203736 Predicted gradient component = -0.0000647269 New energy: -7.7953191460 LBFGS step = 0.000105605 Function value and RMS = -7.7953191460 0.0004486888 after 26 LBFGS steps Eigenvalue % change = 0.000032231 Proposed step size: 0.000011587 D,D2,D3,E+,E-,E = -7.74488 -7.79532 -7.69444 -10088.731934132986 -10088.731934019364 -10088.731930203736 Predicted gradient component = -0.0000568107 New energy: -7.7953193486 LBFGS step = 0.000011587 Function value and RMS = -7.7953193486 0.0003970053 after 27 LBFGS steps Eigenvalue % change = 0.000002600 Proposed step size: 0.000055550 D,D2,D3,E+,E-,E = -7.77841 -7.79532 -7.76149 -10088.731934178621 -10088.731934007257 -10088.731930203736 Predicted gradient component = -0.0000856817 New energy: -7.7953199993 LBFGS step = 0.000055550 Function value and RMS = -7.7953199993 0.0004644087 after 28 LBFGS steps Eigenvalue % change = 0.000008347 Proposed step size: 0.000074717 D,D2,D3,E+,E-,E = -7.74302 -7.79532 -7.69071 -10088.731934123673 -10088.731934026815 -10088.731930203736 Predicted gradient component = -0.0000484288 New energy: -7.7953204649 LBFGS step = 0.000074717 Function value and RMS = -7.7953204649 0.0005190331 after 29 LBFGS steps Eigenvalue % change = 0.000005973 Proposed step size: 0.000146005 D,D2,D3,E+,E-,E = -7.76444 -7.79532 -7.73355 -10088.731934121810 -10088.731934050098 -10088.731930203736 Predicted gradient component = -0.0000358559 New energy: -7.7953200507 LBFGS step = 0.000146005 Function value and RMS = -7.7953200507 0.0015256639 after 30 LBFGS steps Eigenvalue % change = 0.000005314 Proposed step size: 0.000051174 D,D2,D3,E+,E-,E = -7.75140 -7.79532 -7.70747 -10088.731934126467 -10088.731934032403 -10088.731930203736 Predicted gradient component = -0.0000470318 New energy: -7.7953208915 LBFGS step = 0.000051174 Function value and RMS = -7.7953208915 0.0002425420 after 31 LBFGS steps Eigenvalue % change = 0.000010787 Diagonal inverse Hessian elements = 0.0001682413 Reason for termination: Convergence achieved Smallest eigenvalue converged in 31 steps value is -7.795321 overlap 0.999995 EF step uphill of magnitude 0.000004 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000029 -7.795321 -0.000004 0.500000 0.000140 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7319302009 0.0030666380 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0033058710 New energy: -10088.7319775233 LBFGS step = 0.003305871 Function value and RMS = -10088.7319775233 0.0036074331 after 1 LBFGS steps Proposed step size: 0.0075146346 New energy: -10088.7319580587 LBFGS step = 0.007514635 Function value and RMS = -10088.7319580587 0.0112635508 after 2 LBFGS steps Proposed step size: 0.0032174304 New energy: -10088.7320489548 LBFGS step = 0.003217430 Function value and RMS = -10088.7320489548 0.0026361187 after 3 LBFGS steps Proposed step size: 0.0009119804 New energy: -10088.7320662988 LBFGS step = 0.000911980 Function value and RMS = -10088.7320662988 0.0023272115 after 4 LBFGS steps Proposed step size: 0.0008820688 New energy: -10088.7321079401 LBFGS step = 0.000882069 Function value and RMS = -10088.7321079401 0.0031212057 after 5 LBFGS steps Proposed step size: 0.0036753582 New energy: -10088.7321520699 LBFGS step = 0.003675358 Function value and RMS = -10088.7321520699 0.0047201924 after 6 LBFGS steps Proposed step size: 0.0063407239 New energy: -10088.7321888842 LBFGS step = 0.006340724 Function value and RMS = -10088.7321888842 0.0042299889 after 7 LBFGS steps Proposed step size: 0.0014532503 New energy: -10088.7322168322 LBFGS step = 0.001453250 Function value and RMS = -10088.7322168322 0.0022130127 after 8 LBFGS steps Proposed step size: 0.0019465473 New energy: -10088.7322389754 LBFGS step = 0.001946547 Function value and RMS = -10088.7322389754 0.0025389215 after 9 LBFGS steps Proposed step size: 0.0015441476 New energy: -10088.7322609974 LBFGS step = 0.001544148 Function value and RMS = -10088.7322609974 0.0032030940 after 10 LBFGS steps Proposed step size: 0.0029352737 New energy: -10088.7322935974 LBFGS step = 0.002935274 Function value and RMS = -10088.7322935974 0.0042168487 after 11 LBFGS steps Proposed step size: 0.0009028680 New energy: -10088.7323222971 LBFGS step = 0.000902868 Function value and RMS = -10088.7323222971 0.0026746623 after 12 LBFGS steps Proposed step size: 0.0006536121 New energy: -10088.7323458027 LBFGS step = 0.000653612 Function value and RMS = -10088.7323458027 0.0027841855 after 13 LBFGS steps Proposed step size: 0.0014460754 New energy: -10088.7323754858 LBFGS step = 0.001446075 Function value and RMS = -10088.7323754858 0.0034495635 after 14 LBFGS steps Proposed step size: 0.0043619933 New energy: -10088.7323956918 LBFGS step = 0.004361993 Function value and RMS = -10088.7323956918 0.0065169300 after 15 LBFGS steps Proposed step size: 0.0010421559 New energy: -10088.7324308958 LBFGS step = 0.001042156 Function value and RMS = -10088.7324308958 0.0027336849 after 16 LBFGS steps Proposed step size: 0.0017472487 New energy: -10088.7324523339 LBFGS step = 0.001747249 Function value and RMS = -10088.7324523339 0.0024003165 after 17 LBFGS steps Proposed step size: 0.0022997121 New energy: -10088.7324751820 LBFGS step = 0.002299712 Function value and RMS = -10088.7324751820 0.0032344705 after 18 LBFGS steps Proposed step size: 0.0040325305 New energy: -10088.7325217556 LBFGS step = 0.004032530 Function value and RMS = -10088.7325217556 0.0040948603 after 19 LBFGS steps Proposed step size: 0.0081719396 New energy: -10088.7325008148 LBFGS step = 0.008171940 Function value and RMS = -10088.7325008148 0.0120426081 after 20 LBFGS steps Proposed step size: 0.0017817836 New energy: -10088.7325946754 LBFGS step = 0.001781784 Function value and RMS = -10088.7325946754 0.0030495776 after 21 LBFGS steps Proposed step size: 0.0005915408 New energy: -10088.7326131910 LBFGS step = 0.000591541 Function value and RMS = -10088.7326131910 0.0021593621 after 22 LBFGS steps Proposed step size: 0.0010129125 New energy: -10088.7326404564 LBFGS step = 0.001012912 Function value and RMS = -10088.7326404564 0.0028274135 after 23 LBFGS steps Proposed step size: 0.0020286896 New energy: -10088.7326711193 LBFGS step = 0.002028690 Function value and RMS = -10088.7326711193 0.0032184372 after 24 LBFGS steps Proposed step size: 0.0065464738 New energy: -10088.7326635914 LBFGS step = 0.006546474 Function value and RMS = -10088.7326635914 0.0107223613 after 25 LBFGS steps Proposed step size: 0.0003924923 New energy: -10088.7327389885 LBFGS step = 0.000392492 Function value and RMS = -10088.7327389885 0.0028150190 after 26 LBFGS steps Proposed step size: 0.0007740980 New energy: -10088.7327574147 LBFGS step = 0.000774098 Function value and RMS = -10088.7327574147 0.0021741031 after 27 LBFGS steps Proposed step size: 0.0024837088 New energy: -10088.7327896515 LBFGS step = 0.002483709 Function value and RMS = -10088.7327896515 0.0030524954 after 28 LBFGS steps Proposed step size: 0.0028025519 New energy: -10088.7328273868 LBFGS step = 0.002802552 Function value and RMS = -10088.7328273868 0.0034459055 after 29 LBFGS steps Proposed step size: 0.0075027913 New energy: -10088.7327873288 LBFGS step = 0.007502791 Function value and RMS = -10088.7327873288 0.0124821373 after 30 LBFGS steps Proposed step size: 0.0022778192 New energy: -10088.7328880318 LBFGS step = 0.002277819 Function value and RMS = -10088.7328880318 0.0024637940 after 31 LBFGS steps Proposed step size: 0.0003323461 New energy: -10088.7329014791 LBFGS step = 0.000332346 Function value and RMS = -10088.7329014791 0.0020274859 after 32 LBFGS steps Proposed step size: 0.0013332154 New energy: -10088.7329331450 LBFGS step = 0.001333215 Function value and RMS = -10088.7329331450 0.0027690860 after 33 LBFGS steps Proposed step size: 0.0025542347 New energy: -10088.7329657190 LBFGS step = 0.002554235 Function value and RMS = -10088.7329657190 0.0035406792 after 34 LBFGS steps Proposed step size: 0.0061695823 New energy: -10088.7329904428 LBFGS step = 0.006169582 Function value and RMS = -10088.7329904428 0.0049531352 after 35 LBFGS steps Proposed step size: 0.0005240899 New energy: -10088.7330215173 LBFGS step = 0.000524090 Function value and RMS = -10088.7330215173 0.0021840087 after 36 LBFGS steps Proposed step size: 0.0008865383 New energy: -10088.7330403505 LBFGS step = 0.000886538 Function value and RMS = -10088.7330403505 0.0025664673 after 37 LBFGS steps Proposed step size: 0.0019620240 New energy: -10088.7330654124 LBFGS step = 0.001962024 Function value and RMS = -10088.7330654124 0.0032339072 after 38 LBFGS steps Proposed step size: 0.0043467990 New energy: -10088.7330787238 LBFGS step = 0.004346799 Function value and RMS = -10088.7330787238 0.0079232867 after 39 LBFGS steps Proposed step size: 0.0012824712 New energy: -10088.7331245039 LBFGS step = 0.001282471 Function value and RMS = -10088.7331245039 0.0027531388 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003118644 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0027531 Beginning of optimization cycle 11. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77561 -7.80847 -7.74276 -10088.733128295280 -10088.733128488064 -10088.733124503866 Predicted gradient component = 0.0000963919 Function value and RMS = -7.8084663351 0.0433451343 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.3559877073 ,factor on device: 0.3559877073 ,G norm: 2.8090857616 Proposed step size: 0.2809085762 D,D2,D3,E+,E-,E = 14.56961 14.54827 14.59095 -10088.733116899617 -10088.733117538504 -10088.733124503866 Predicted gradient component = 0.0003194436 New energy: 14.5482745626 Function increased from -7.8084663351 to 14.5482745626 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.49063 -7.60796 -7.37329 -10088.733128101565 -10088.733128396794 -10088.733124503866 Predicted gradient component = 0.0001476146 New energy: -7.6079649748 Function increased from -7.8084663351 to -7.6079649748 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.72066 -7.80899 -7.63234 -10088.733128267340 -10088.733128461055 -10088.733124503866 Predicted gradient component = 0.0000968575 New energy: -7.8089892664 LBFGS step = 0.001000000 Function value and RMS = -7.8089892664 0.0284091136 after 1 LBFGS steps Eigenvalue % change = 0.006696530 Proposed step size: 0.000383962 D,D2,D3,E+,E-,E = -7.74208 -7.80935 -7.67482 -10088.733128256164 -10088.733128493652 -10088.733124503866 Predicted gradient component = 0.0001187436 New energy: -7.8093459477 LBFGS step = 0.000383962 Function value and RMS = -7.8093459477 0.0028390426 after 2 LBFGS steps Eigenvalue % change = 0.004567364 Proposed step size: 0.000040237 D,D2,D3,E+,E-,E = -7.76630 -7.80935 -7.72325 -10088.733128275722 -10088.733128498308 -10088.733124503866 Predicted gradient component = 0.0001112930 New energy: -7.8093524731 LBFGS step = 0.000040237 Function value and RMS = -7.8093524731 0.0022864096 after 3 LBFGS steps Eigenvalue % change = 0.000083559 Proposed step size: 0.000221115 D,D2,D3,E+,E-,E = -7.72160 -7.80937 -7.63382 -10088.733128260821 -10088.733128468506 -10088.733124503866 Predicted gradient component = 0.0001038425 New energy: -7.8093689424 LBFGS step = 0.000221115 Function value and RMS = -7.8093689424 0.0025907430 after 4 LBFGS steps Eigenvalue % change = 0.000210892 Proposed step size: 0.000163835 D,D2,D3,E+,E-,E = -7.74954 -7.80936 -7.68971 -10088.733128256164 -10088.733128501102 -10088.733124503866 Predicted gradient component = 0.0001224689 New energy: -7.8093634911 LBFGS step = 0.000163835 Function value and RMS = -7.8093634911 0.0064075643 after 5 LBFGS steps Eigenvalue % change = 0.000069805 Proposed step size: 0.000078389 D,D2,D3,E+,E-,E = -7.70669 -7.80937 -7.60401 -10088.733128247783 -10088.733128466643 -10088.733124503866 Predicted gradient component = 0.0001094304 New energy: -7.8093747796 LBFGS step = 0.000078389 Function value and RMS = -7.8093747796 0.0015848896 after 6 LBFGS steps Eigenvalue % change = 0.000144550 Proposed step size: 0.000024218 D,D2,D3,E+,E-,E = -7.72346 -7.80938 -7.63754 -10088.733128274791 -10088.733128456399 -10088.733124503866 Predicted gradient component = 0.0000908040 New energy: -7.8093766206 LBFGS step = 0.000024218 Function value and RMS = -7.8093766206 0.0012015012 after 7 LBFGS steps Eigenvalue % change = 0.000023574 Proposed step size: 0.000160990 D,D2,D3,E+,E-,E = -7.72253 -7.80938 -7.63567 -10088.733128256164 -10088.733128474094 -10088.733124503866 Predicted gradient component = 0.0001089647 New energy: -7.8093831464 LBFGS step = 0.000160990 Function value and RMS = -7.8093831464 0.0017416680 after 8 LBFGS steps Eigenvalue % change = 0.000083565 Proposed step size: 0.000141088 D,D2,D3,E+,E-,E = -7.69552 -7.80939 -7.58165 -10088.733128247783 -10088.733128455468 -10088.733124503866 Predicted gradient component = 0.0001038425 New energy: -7.8093878807 LBFGS step = 0.000141088 Function value and RMS = -7.8093878807 0.0018156633 after 9 LBFGS steps Eigenvalue % change = 0.000060623 Proposed step size: 0.000399667 D,D2,D3,E+,E-,E = -7.74954 -7.80939 -7.68968 -10088.733128278516 -10088.733128478751 -10088.733124503866 Predicted gradient component = 0.0001001172 New energy: -7.8093930659 LBFGS step = 0.000399667 Function value and RMS = -7.8093930659 0.0033621002 after 10 LBFGS steps Eigenvalue % change = 0.000066396 Proposed step size: 0.000179679 D,D2,D3,E+,E-,E = -7.75885 -7.80940 -7.70830 -10088.733128272928 -10088.733128493652 -10088.733124503866 Predicted gradient component = 0.0001103617 New energy: -7.8093953635 LBFGS step = 0.000179679 Function value and RMS = -7.8093953635 0.0031048554 after 11 LBFGS steps Eigenvalue % change = 0.000029421 Proposed step size: 0.000122429 D,D2,D3,E+,E-,E = -7.74954 -7.80940 -7.68967 -10088.733128292486 -10088.733128464781 -10088.733124503866 Predicted gradient component = 0.0000861473 New energy: -7.8093991106 LBFGS step = 0.000122429 Function value and RMS = -7.8093991106 0.0007713544 after 12 LBFGS steps Eigenvalue % change = 0.000047981 Proposed step size: 0.000018522 D,D2,D3,E+,E-,E = -7.73277 -7.80940 -7.65614 -10088.733128299005 -10088.733128441498 -10088.733124503866 Predicted gradient component = 0.0000712462 New energy: -7.8093996947 LBFGS step = 0.000018522 Function value and RMS = -7.8093996947 0.0005926528 after 13 LBFGS steps Eigenvalue % change = 0.000007480 Proposed step size: 0.000068730 D,D2,D3,E+,E-,E = -7.73743 -7.80940 -7.66546 -10088.733128258958 -10088.733128486201 -10088.733124503866 Predicted gradient component = 0.0001136214 New energy: -7.8094008523 LBFGS step = 0.000068730 Function value and RMS = -7.8094008523 0.0007995854 after 14 LBFGS steps Eigenvalue % change = 0.000014823 Proposed step size: 0.000079605 D,D2,D3,E+,E-,E = -7.72066 -7.80940 -7.63193 -10088.733128281310 -10088.733128447086 -10088.733124503866 Predicted gradient component = 0.0000828877 New energy: -7.8094019818 LBFGS step = 0.000079605 Function value and RMS = -7.8094019818 0.0009012842 after 15 LBFGS steps Eigenvalue % change = 0.000014463 Proposed step size: 0.000205781 D,D2,D3,E+,E-,E = -7.73650 -7.80940 -7.66359 -10088.733128304593 -10088.733128439635 -10088.733124503866 Predicted gradient component = 0.0000675209 New energy: -7.8094021497 LBFGS step = 0.000205781 Function value and RMS = -7.8094021497 0.0021605337 after 16 LBFGS steps Eigenvalue % change = 0.000002149 Proposed step size: 0.000029609 D,D2,D3,E+,E-,E = -7.74302 -7.80940 -7.67663 -10088.733128273860 -10088.733128476888 -10088.733124503866 Predicted gradient component = 0.0001015142 New energy: -7.8094040441 LBFGS step = 0.000029609 Function value and RMS = -7.8094040441 0.0006095355 after 17 LBFGS steps Eigenvalue % change = 0.000024258 Proposed step size: 0.000021219 D,D2,D3,E+,E-,E = -7.73091 -7.80940 -7.65241 -10088.733128281310 -10088.733128457330 -10088.733124503866 Predicted gradient component = 0.0000880100 New energy: -7.8094045966 LBFGS step = 0.000021219 Function value and RMS = -7.8094045966 0.0005621790 after 18 LBFGS steps Eigenvalue % change = 0.000007075 Proposed step size: 0.000070441 D,D2,D3,E+,E-,E = -7.76257 -7.80941 -7.71574 -10088.733128281310 -10088.733128488995 -10088.733124503866 Predicted gradient component = 0.0001038425 New energy: -7.8094055682 LBFGS step = 0.000070441 Function value and RMS = -7.8094055682 0.0007429094 after 19 LBFGS steps Eigenvalue % change = 0.000012442 Proposed step size: 0.000119453 D,D2,D3,E+,E-,E = -7.79517 -7.80941 -7.78093 -10088.733128305525 -10088.733128497377 -10088.733124503866 Predicted gradient component = 0.0000959262 New energy: -7.8094061481 LBFGS step = 0.000119453 Function value and RMS = -7.8094061481 0.0015296627 after 20 LBFGS steps Eigenvalue % change = 0.000007425 Proposed step size: 0.000060783 D,D2,D3,E+,E-,E = -7.73743 -7.80941 -7.66545 -10088.733128280379 -10088.733128464781 -10088.733124503866 Predicted gradient component = 0.0000922009 New energy: -7.8094070448 LBFGS step = 0.000060783 Function value and RMS = -7.8094070448 0.0006150618 after 21 LBFGS steps Eigenvalue % change = 0.000011482 Proposed step size: 0.000049396 D,D2,D3,E+,E-,E = -7.71601 -7.80941 -7.62261 -10088.733128274791 -10088.733128448948 -10088.733124503866 Predicted gradient component = 0.0000870787 New energy: -7.8094075402 LBFGS step = 0.000049396 Function value and RMS = -7.8094075402 0.0004605844 after 22 LBFGS steps Eigenvalue % change = 0.000006344 Proposed step size: 0.000061284 D,D2,D3,E+,E-,E = -7.74208 -7.80941 -7.67476 -10088.733128266409 -10088.733128483407 -10088.733124503866 Predicted gradient component = 0.0001084991 New energy: -7.8094080444 LBFGS step = 0.000061284 Function value and RMS = -7.8094080444 0.0006045406 after 23 LBFGS steps Eigenvalue % change = 0.000006455 Proposed step size: 0.000085749 D,D2,D3,E+,E-,E = -7.70669 -7.80941 -7.60398 -10088.733128270134 -10088.733128444292 -10088.733124503866 Predicted gradient component = 0.0000870787 New energy: -7.8094086766 LBFGS step = 0.000085749 Function value and RMS = -7.8094086766 0.0006282021 after 24 LBFGS steps Eigenvalue % change = 0.000008096 Proposed step size: 0.000175062 D,D2,D3,E+,E-,E = -7.72439 -7.80941 -7.63937 -10088.733128274791 -10088.733128457330 -10088.733124503866 Predicted gradient component = 0.0000912696 New energy: -7.8094066186 LBFGS step = 0.000175062 Function value and RMS = -7.8094066186 0.0029911658 after 25 LBFGS steps Eigenvalue % change = 0.000026352 Proposed step size: 0.000076872 D,D2,D3,E+,E-,E = -7.71787 -7.80941 -7.62633 -10088.733128269203 -10088.733128456399 -10088.733124503866 Predicted gradient component = 0.0000935979 New energy: -7.8094092894 LBFGS step = 0.000076872 Function value and RMS = -7.8094092894 0.0003578664 after 26 LBFGS steps Eigenvalue % change = 0.000034200 Proposed step size: 0.000008203 D,D2,D3,E+,E-,E = -7.74860 -7.80941 -7.68780 -10088.733128283173 -10088.733128473163 -10088.733124503866 Predicted gradient component = 0.0000949949 New energy: -7.8094093664 LBFGS step = 0.000008203 Function value and RMS = -7.8094093664 0.0002736144 after 27 LBFGS steps Eigenvalue % change = 0.000000985 Diagonal inverse Hessian elements = 0.0003190393 Reason for termination: Convergence achieved Smallest eigenvalue converged in 27 steps value is -7.809409 overlap 0.999999 EF step uphill of magnitude 0.000010 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000080 -7.809409 0.000010 0.500000 0.000135 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7331245039 0.0027531388 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0010118378 New energy: -10088.7331432505 LBFGS step = 0.001011838 Function value and RMS = -10088.7331432505 0.0021416211 after 1 LBFGS steps Proposed step size: 0.0019207800 New energy: -10088.7331658006 LBFGS step = 0.001920780 Function value and RMS = -10088.7331658006 0.0028677291 after 2 LBFGS steps Proposed step size: 0.0031273947 New energy: -10088.7331999708 LBFGS step = 0.003127395 Function value and RMS = -10088.7331999708 0.0034013253 after 3 LBFGS steps Proposed step size: 0.0077489576 New energy: -10088.7331869947 LBFGS step = 0.007748958 Function value and RMS = -10088.7331869947 0.0107186384 after 4 LBFGS steps Proposed step size: 0.0009421705 New energy: -10088.7332640309 LBFGS step = 0.000942171 Function value and RMS = -10088.7332640309 0.0026599376 after 5 LBFGS steps Proposed step size: 0.0002638886 New energy: -10088.7332802722 LBFGS step = 0.000263889 Function value and RMS = -10088.7332802722 0.0021153818 after 6 LBFGS steps Proposed step size: 0.0017854634 New energy: -10088.7333091516 LBFGS step = 0.001785463 Function value and RMS = -10088.7333091516 0.0028757184 after 7 LBFGS steps Proposed step size: 0.0031380048 New energy: -10088.7333446825 LBFGS step = 0.003138005 Function value and RMS = -10088.7333446825 0.0034597640 after 8 LBFGS steps Proposed step size: 0.0086786912 New energy: -10088.7333408166 LBFGS step = 0.008678691 Function value and RMS = -10088.7333408166 0.0099327056 after 9 LBFGS steps Proposed step size: 0.0006388417 New energy: -10088.7334129019 LBFGS step = 0.000638842 Function value and RMS = -10088.7334129019 0.0026781310 after 10 LBFGS steps Proposed step size: 0.0005295199 New energy: -10088.7334314315 LBFGS step = 0.000529520 Function value and RMS = -10088.7334314315 0.0023407653 after 11 LBFGS steps Proposed step size: 0.0026410400 New energy: -10088.7334660767 LBFGS step = 0.002641040 Function value and RMS = -10088.7334660767 0.0032334556 after 12 LBFGS steps Proposed step size: 0.0040632934 New energy: -10088.7335090144 LBFGS step = 0.004063293 Function value and RMS = -10088.7335090144 0.0036785192 after 13 LBFGS steps Proposed step size: 0.0098836590 New energy: -10088.7334876126 LBFGS step = 0.009883659 Function value and RMS = -10088.7334876126 0.0104319259 after 14 LBFGS steps Proposed step size: 0.0026913510 New energy: -10088.7335655401 LBFGS step = 0.002691351 Function value and RMS = -10088.7335655401 0.0022444346 after 15 LBFGS steps Proposed step size: 0.0001900630 New energy: -10088.7335772887 LBFGS step = 0.000190063 Function value and RMS = -10088.7335772887 0.0019102696 after 16 LBFGS steps Proposed step size: 0.0015667838 New energy: -10088.7336030733 LBFGS step = 0.001566784 Function value and RMS = -10088.7336030733 0.0026533411 after 17 LBFGS steps Proposed step size: 0.0027418491 New energy: -10088.7336244406 LBFGS step = 0.002741849 Function value and RMS = -10088.7336244406 0.0043037520 after 18 LBFGS steps Proposed step size: 0.0031400383 New energy: -10088.7336489661 LBFGS step = 0.003140038 Function value and RMS = -10088.7336489661 0.0024022110 after 19 LBFGS steps Proposed step size: 0.0019367699 New energy: -10088.7336660400 LBFGS step = 0.001936770 Function value and RMS = -10088.7336660400 0.0018974212 after 20 LBFGS steps Proposed step size: 0.0025266880 New energy: -10088.7336868607 LBFGS step = 0.002526688 Function value and RMS = -10088.7336868607 0.0028769346 after 21 LBFGS steps Proposed step size: 0.0026855230 New energy: -10088.7337079719 LBFGS step = 0.002685523 Function value and RMS = -10088.7337079719 0.0038935795 after 22 LBFGS steps Proposed step size: 0.0018120245 New energy: -10088.7337333215 LBFGS step = 0.001812024 Function value and RMS = -10088.7337333215 0.0029176179 after 23 LBFGS steps Proposed step size: 0.0029985356 New energy: -10088.7337622521 LBFGS step = 0.002998536 Function value and RMS = -10088.7337622521 0.0037589125 after 24 LBFGS steps Proposed step size: 0.0012769758 New energy: -10088.7337801829 LBFGS step = 0.001276976 Function value and RMS = -10088.7337801829 0.0029097867 after 25 LBFGS steps Proposed step size: 0.0002811195 New energy: -10088.7337925537 LBFGS step = 0.000281120 Function value and RMS = -10088.7337925537 0.0024096689 after 26 LBFGS steps Proposed step size: 0.0034371791 New energy: -10088.7338267034 LBFGS step = 0.003437179 Function value and RMS = -10088.7338267034 0.0036624623 after 27 LBFGS steps Proposed step size: 0.0031911260 New energy: -10088.7338392977 LBFGS step = 0.003191126 Function value and RMS = -10088.7338392977 0.0044893848 after 28 LBFGS steps Proposed step size: 0.0001130751 New energy: -10088.7338542687 LBFGS step = 0.000113075 Function value and RMS = -10088.7338542687 0.0022358697 after 29 LBFGS steps Proposed step size: 0.0010430390 New energy: -10088.7338692518 LBFGS step = 0.001043039 Function value and RMS = -10088.7338692518 0.0016532705 after 30 LBFGS steps Proposed step size: 0.0020652014 New energy: -10088.7338878550 LBFGS step = 0.002065201 Function value and RMS = -10088.7338878550 0.0023465340 after 31 LBFGS steps Proposed step size: 0.0025695500 New energy: -10088.7339118952 LBFGS step = 0.002569550 Function value and RMS = -10088.7339118952 0.0025427652 after 32 LBFGS steps Proposed step size: 0.0063705832 New energy: -10088.7338695927 LBFGS step = 0.006370583 Function value and RMS = -10088.7338695927 0.0108324290 after 33 LBFGS steps Proposed step size: 0.0022975478 New energy: -10088.7339435751 LBFGS step = 0.002297548 Function value and RMS = -10088.7339435751 0.0018389457 after 34 LBFGS steps Proposed step size: 0.0001581685 New energy: -10088.7339510517 LBFGS step = 0.000158168 Function value and RMS = -10088.7339510517 0.0014634145 after 35 LBFGS steps Proposed step size: 0.0010908362 New energy: -10088.7339713369 LBFGS step = 0.001090836 Function value and RMS = -10088.7339713369 0.0020938047 after 36 LBFGS steps Proposed step size: 0.0019373252 New energy: -10088.7339912960 LBFGS step = 0.001937325 Function value and RMS = -10088.7339912960 0.0028873601 after 37 LBFGS steps Proposed step size: 0.0053218096 New energy: -10088.7340146974 LBFGS step = 0.005321810 Function value and RMS = -10088.7340146974 0.0036473705 after 38 LBFGS steps Proposed step size: 0.0010766224 New energy: -10088.7340375353 LBFGS step = 0.001076622 Function value and RMS = -10088.7340375353 0.0019476510 after 39 LBFGS steps Proposed step size: 0.0011842123 New energy: -10088.7340550199 LBFGS step = 0.001184212 Function value and RMS = -10088.7340550199 0.0023730853 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009940780 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0023731 Beginning of optimization cycle 12. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.83242 -7.81408 -7.85077 -10088.734058843926 -10088.734059028327 -10088.734055019915 Predicted gradient component = 0.0000922009 Function value and RMS = -7.8140752890 0.0547427387 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.2818699863 ,factor on device: 0.2818699863 ,G norm: 3.5477349436 Proposed step size: 0.3547734944 D,D2,D3,E+,E-,E = 14.24830 14.30283 14.19378 -10088.734047745354 -10088.734048046172 -10088.734055019915 Predicted gradient component = 0.0001504086 New energy: 14.3028265458 Function increased from -7.8140752890 to 14.3028265458 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.67689 -7.62264 -7.73114 -10088.734058764763 -10088.734058951959 -10088.734055019915 Predicted gradient component = 0.0000935979 New energy: -7.6226431472 Function increased from -7.8140752890 to -7.6226431472 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.82963 -7.81535 -7.84390 -10088.734058853239 -10088.734059016220 -10088.734055019915 Predicted gradient component = 0.0000814907 New energy: -7.8153537238 LBFGS step = 0.001000000 Function value and RMS = -7.8153537238 0.0178679838 after 1 LBFGS steps Eigenvalue % change = 0.016357990 Proposed step size: 0.000228657 D,D2,D3,E+,E-,E = -7.81193 -7.81550 -7.80837 -10088.734058815055 -10088.734059036709 -10088.734055019915 Predicted gradient component = 0.0001108274 New energy: -7.8154977496 LBFGS step = 0.000228657 Function value and RMS = -7.8154977496 0.0042692899 after 2 LBFGS steps Eigenvalue % change = 0.001842823 Proposed step size: 0.000070902 D,D2,D3,E+,E-,E = -7.83801 -7.81551 -7.86051 -10088.734058856964 -10088.734059020877 -10088.734055019915 Predicted gradient component = 0.0000819564 New energy: -7.8155139042 LBFGS step = 0.000070902 Function value and RMS = -7.8155139042 0.0032767149 after 3 LBFGS steps Eigenvalue % change = 0.000206699 Proposed step size: 0.000214898 D,D2,D3,E+,E-,E = -7.85943 -7.81554 -7.90332 -10088.734058870934 -10088.734059028327 -10088.734055019915 Predicted gradient component = 0.0000786968 New energy: -7.8155402207 LBFGS step = 0.000214898 Function value and RMS = -7.8155402207 0.0022585767 after 4 LBFGS steps Eigenvalue % change = 0.000336721 Proposed step size: 0.000157021 D,D2,D3,E+,E-,E = -7.85291 -7.81554 -7.89028 -10088.734058872797 -10088.734059019946 -10088.734055019915 Predicted gradient component = 0.0000735745 New energy: -7.8155444141 LBFGS step = 0.000157021 Function value and RMS = -7.8155444141 0.0044582104 after 5 LBFGS steps Eigenvalue % change = 0.000053655 Proposed step size: 0.000055002 D,D2,D3,E+,E-,E = -7.86129 -7.81555 -7.90704 -10088.734058856964 -10088.734059044160 -10088.734055019915 Predicted gradient component = 0.0000935979 New energy: -7.8155516424 LBFGS step = 0.000055002 Function value and RMS = -7.8155516424 0.0016082075 after 6 LBFGS steps Eigenvalue % change = 0.000092485 Proposed step size: 0.000049772 D,D2,D3,E+,E-,E = -7.85384 -7.81555 -7.89213 -10088.734058870934 -10088.734059022740 -10088.734055019915 Predicted gradient component = 0.0000759028 New energy: -7.8155545864 LBFGS step = 0.000049772 Function value and RMS = -7.8155545864 0.0013790144 after 7 LBFGS steps Eigenvalue % change = 0.000037669 Proposed step size: 0.000108369 D,D2,D3,E+,E-,E = -7.84080 -7.81556 -7.86605 -10088.734058858827 -10088.734059021808 -10088.734055019915 Predicted gradient component = 0.0000814907 New energy: -7.8155589989 LBFGS step = 0.000108369 Function value and RMS = -7.8155589989 0.0018219947 after 8 LBFGS steps Eigenvalue % change = 0.000056459 Proposed step size: 0.000184226 D,D2,D3,E+,E-,E = -7.88178 -7.81557 -7.94800 -10088.734058884904 -10088.734059036709 -10088.734055019915 Predicted gradient component = 0.0000759028 New energy: -7.8155652325 LBFGS step = 0.000184226 Function value and RMS = -7.8155652325 0.0020196020 after 9 LBFGS steps Eigenvalue % change = 0.000079758 Proposed step size: 0.000346260 D,D2,D3,E+,E-,E = -7.86502 -7.81556 -7.91448 -10088.734058880247 -10088.734059024602 -10088.734055019915 Predicted gradient component = 0.0000721775 New energy: -7.8155568035 LBFGS step = 0.000346260 Function value and RMS = -7.8155568035 0.0066460288 after 10 LBFGS steps Eigenvalue % change = 0.000107848 Proposed step size: 0.000121019 D,D2,D3,E+,E-,E = -7.84826 -7.81557 -7.88094 -10088.734058842994 -10088.734059045091 -10088.734055019915 Predicted gradient component = 0.0001010485 New energy: -7.8155709363 LBFGS step = 0.000121019 Function value and RMS = -7.8155709363 0.0010217321 after 11 LBFGS steps Eigenvalue % change = 0.000180828 Proposed step size: 0.000017323 D,D2,D3,E+,E-,E = -7.84639 -7.81557 -7.87721 -10088.734058843926 -10088.734059042297 -10088.734055019915 Predicted gradient component = 0.0000991859 New energy: -7.8155717216 LBFGS step = 0.000017323 Function value and RMS = -7.8155717216 0.0007051916 after 12 LBFGS steps Eigenvalue % change = 0.000010048 Proposed step size: 0.000059094 D,D2,D3,E+,E-,E = -7.88644 -7.81557 -7.95731 -10088.734058874659 -10088.734059051611 -10088.734055019915 Predicted gradient component = 0.0000884756 New energy: -7.8155730667 LBFGS step = 0.000059094 Function value and RMS = -7.8155730667 0.0007829153 after 13 LBFGS steps Eigenvalue % change = 0.000017210 Proposed step size: 0.000061179 D,D2,D3,E+,E-,E = -7.82497 -7.81557 -7.83437 -10088.734058846720 -10088.734059018083 -10088.734055019915 Predicted gradient component = 0.0000856817 New energy: -7.8155739618 LBFGS step = 0.000061179 Function value and RMS = -7.8155739618 0.0008885015 after 14 LBFGS steps Eigenvalue % change = 0.000011452 Proposed step size: 0.000099876 D,D2,D3,E+,E-,E = -7.87526 -7.81557 -7.93495 -10088.734058853239 -10088.734059061855 -10088.734055019915 Predicted gradient component = 0.0001043081 New energy: -7.8155745566 LBFGS step = 0.000099876 Function value and RMS = -7.8155745566 0.0009399615 after 15 LBFGS steps Eigenvalue % change = 0.000007611 Proposed step size: 0.000016184 D,D2,D3,E+,E-,E = -7.85943 -7.81558 -7.90329 -10088.734058869071 -10088.734059030190 -10088.734055019915 Predicted gradient component = 0.0000805594 New energy: -7.8155751061 LBFGS step = 0.000016184 Function value and RMS = -7.8155751061 0.0004327944 after 16 LBFGS steps Eigenvalue % change = 0.000007031 Proposed step size: 0.000020823 D,D2,D3,E+,E-,E = -7.82777 -7.81558 -7.83996 -10088.734058830887 -10088.734059036709 -10088.734055019915 Predicted gradient component = 0.0001029111 New energy: -7.8155755155 LBFGS step = 0.000020823 Function value and RMS = -7.8155755155 0.0005147591 after 17 LBFGS steps Eigenvalue % change = 0.000005238 Proposed step size: 0.000041795 D,D2,D3,E+,E-,E = -7.85105 -7.81558 -7.88652 -10088.734058852307 -10088.734059038572 -10088.734055019915 Predicted gradient component = 0.0000931323 New energy: -7.8155759777 LBFGS step = 0.000041795 Function value and RMS = -7.8155759777 0.0006319599 after 18 LBFGS steps Eigenvalue % change = 0.000005914 Proposed step size: 0.000105959 D,D2,D3,E+,E-,E = -7.82777 -7.81558 -7.83996 -10088.734058844857 -10088.734059022740 -10088.734055019915 Predicted gradient component = 0.0000889413 New energy: -7.8155762997 LBFGS step = 0.000105959 Function value and RMS = -7.8155762997 0.0015265197 after 19 LBFGS steps Eigenvalue % change = 0.000004119 Proposed step size: 0.000037483 D,D2,D3,E+,E-,E = -7.84639 -7.81558 -7.87721 -10088.734058869071 -10088.734059017152 -10088.734055019915 Predicted gradient component = 0.0000740401 New energy: -7.8155770743 LBFGS step = 0.000037483 Function value and RMS = -7.8155770743 0.0004937567 after 20 LBFGS steps Eigenvalue % change = 0.000009911 Proposed step size: 0.000021931 D,D2,D3,E+,E-,E = -7.86781 -7.81558 -7.92005 -10088.734058868140 -10088.734059039503 -10088.734055019915 Predicted gradient component = 0.0000856817 New energy: -7.8155773950 LBFGS step = 0.000021931 Function value and RMS = -7.8155773950 0.0003438731 after 21 LBFGS steps Eigenvalue % change = 0.000004103 Proposed step size: 0.000040993 D,D2,D3,E+,E-,E = -7.83429 -7.81558 -7.85299 -10088.734058855101 -10088.734059019014 -10088.734055019915 Predicted gradient component = 0.0000819564 New energy: -7.8155776177 LBFGS step = 0.000040993 Function value and RMS = -7.8155776177 0.0004332364 after 22 LBFGS steps Eigenvalue % change = 0.000002850 Proposed step size: 0.000054004 D,D2,D3,E+,E-,E = -7.87247 -7.81558 -7.92936 -10088.734058874659 -10088.734059037641 -10088.734055019915 Predicted gradient component = 0.0000814907 New energy: -7.8155779944 LBFGS step = 0.000054004 Function value and RMS = -7.8155779944 0.0004829660 after 23 LBFGS steps Eigenvalue % change = 0.000004821 Proposed step size: 0.000139370 D,D2,D3,E+,E-,E = -7.81473 -7.81558 -7.81388 -10088.734058838338 -10088.734059016220 -10088.734055019915 Predicted gradient component = 0.0000889413 New energy: -7.8155776827 LBFGS step = 0.000139370 Function value and RMS = -7.8155776827 0.0018477723 after 24 LBFGS steps Eigenvalue % change = 0.000003989 Proposed step size: 0.000019121 D,D2,D3,E+,E-,E = -7.85477 -7.81558 -7.89397 -10088.734058849514 -10088.734059045091 -10088.734055019915 Predicted gradient component = 0.0000977889 New energy: -7.8155787018 LBFGS step = 0.000019121 Function value and RMS = -7.8155787018 0.0004007017 after 25 LBFGS steps Eigenvalue % change = 0.000013040 Proposed step size: 0.000010619 D,D2,D3,E+,E-,E = -7.86316 -7.81558 -7.91073 -10088.734058863483 -10088.734059039503 -10088.734055019915 Predicted gradient component = 0.0000880100 New energy: -7.8155788571 LBFGS step = 0.000010619 Function value and RMS = -7.8155788571 0.0002861515 after 26 LBFGS steps Eigenvalue % change = 0.000001986 Diagonal inverse Hessian elements = 0.0002902982 Reason for termination: Convergence achieved Smallest eigenvalue converged in 26 steps value is -7.815579 overlap 0.999999 EF step uphill of magnitude 0.000010 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000076 -7.815579 0.000010 0.500000 0.000135 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7340550572 0.0023730852 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0019269070 New energy: -10088.7340753609 LBFGS step = 0.001926907 Function value and RMS = -10088.7340753609 0.0029400661 after 1 LBFGS steps Proposed step size: 0.0049765740 New energy: -10088.7340921555 LBFGS step = 0.004976574 Function value and RMS = -10088.7340921555 0.0058226522 after 2 LBFGS steps Proposed step size: 0.0008391565 New energy: -10088.7341231825 LBFGS step = 0.000839156 Function value and RMS = -10088.7341231825 0.0021639702 after 3 LBFGS steps Proposed step size: 0.0009545186 New energy: -10088.7341384189 LBFGS step = 0.000954519 Function value and RMS = -10088.7341384189 0.0020687732 after 4 LBFGS steps Proposed step size: 0.0019203184 New energy: -10088.7341555376 LBFGS step = 0.001920318 Function value and RMS = -10088.7341555376 0.0024606706 after 5 LBFGS steps Proposed step size: 0.0041117006 New energy: -10088.7341827638 LBFGS step = 0.004111701 Function value and RMS = -10088.7341827638 0.0039669435 after 6 LBFGS steps Proposed step size: 0.0049381585 New energy: -10088.7342072548 LBFGS step = 0.004938158 Function value and RMS = -10088.7342072548 0.0029955964 after 7 LBFGS steps Proposed step size: 0.0003206999 New energy: -10088.7342248634 LBFGS step = 0.000320700 Function value and RMS = -10088.7342248634 0.0018555664 after 8 LBFGS steps Proposed step size: 0.0011120155 New energy: -10088.7342455797 LBFGS step = 0.001112016 Function value and RMS = -10088.7342455797 0.0023763215 after 9 LBFGS steps Proposed step size: 0.0020508914 New energy: -10088.7342630718 LBFGS step = 0.002050891 Function value and RMS = -10088.7342630718 0.0033193375 after 10 LBFGS steps Proposed step size: 0.0035364177 New energy: -10088.7342902394 LBFGS step = 0.003536418 Function value and RMS = -10088.7342902394 0.0025618477 after 11 LBFGS steps Proposed step size: 0.0048097150 New energy: -10088.7343123304 LBFGS step = 0.004809715 Function value and RMS = -10088.7343123304 0.0044273483 after 12 LBFGS steps Proposed step size: 0.0026548542 New energy: -10088.7343368987 LBFGS step = 0.002654854 Function value and RMS = -10088.7343368987 0.0023463127 after 13 LBFGS steps Proposed step size: 0.0009587260 New energy: -10088.7343535321 LBFGS step = 0.000958726 Function value and RMS = -10088.7343535321 0.0023237650 after 14 LBFGS steps Proposed step size: 0.0027632140 New energy: -10088.7343813404 LBFGS step = 0.002763214 Function value and RMS = -10088.7343813404 0.0030614731 after 15 LBFGS steps Proposed step size: 0.0048765590 New energy: -10088.7343920423 LBFGS step = 0.004876559 Function value and RMS = -10088.7343920423 0.0057861396 after 16 LBFGS steps Proposed step size: 0.0001289384 New energy: -10088.7344194893 LBFGS step = 0.000128938 Function value and RMS = -10088.7344194893 0.0023049790 after 17 LBFGS steps Proposed step size: 0.0011163025 New energy: -10088.7344351504 LBFGS step = 0.001116303 Function value and RMS = -10088.7344351504 0.0019699036 after 18 LBFGS steps Proposed step size: 0.0024175210 New energy: -10088.7344536027 LBFGS step = 0.002417521 Function value and RMS = -10088.7344536027 0.0024395781 after 19 LBFGS steps Proposed step size: 0.0037963478 New energy: -10088.7344805617 LBFGS step = 0.003796348 Function value and RMS = -10088.7344805617 0.0031926773 after 20 LBFGS steps Proposed step size: 0.0069701255 New energy: -10088.7344931765 LBFGS step = 0.006970126 Function value and RMS = -10088.7344931765 0.0047344276 after 21 LBFGS steps Proposed step size: 0.0012119197 New energy: -10088.7345161345 LBFGS step = 0.001211920 Function value and RMS = -10088.7345161345 0.0016926803 after 22 LBFGS steps Proposed step size: 0.0003646638 New energy: -10088.7345258668 LBFGS step = 0.000364664 Function value and RMS = -10088.7345258668 0.0017838005 after 23 LBFGS steps Proposed step size: 0.0009656398 New energy: -10088.7345412411 LBFGS step = 0.000965640 Function value and RMS = -10088.7345412411 0.0023033095 after 24 LBFGS steps Proposed step size: 0.0030335608 New energy: -10088.7345534340 LBFGS step = 0.003033561 Function value and RMS = -10088.7345534340 0.0053728487 after 25 LBFGS steps Proposed step size: 0.0021258928 New energy: -10088.7345769778 LBFGS step = 0.002125893 Function value and RMS = -10088.7345769778 0.0021240324 after 26 LBFGS steps Proposed step size: 0.0018700194 New energy: -10088.7345886854 LBFGS step = 0.001870019 Function value and RMS = -10088.7345886854 0.0016240566 after 27 LBFGS steps Proposed step size: 0.0023749875 New energy: -10088.7346014557 LBFGS step = 0.002374987 Function value and RMS = -10088.7346014557 0.0020418423 after 28 LBFGS steps Proposed step size: 0.0028476971 New energy: -10088.7346193530 LBFGS step = 0.002847697 Function value and RMS = -10088.7346193530 0.0026432298 after 29 LBFGS steps Proposed step size: 0.0044624406 New energy: -10088.7346274899 LBFGS step = 0.004462441 Function value and RMS = -10088.7346274899 0.0046357954 after 30 LBFGS steps Proposed step size: 0.0011554040 New energy: -10088.7346468279 LBFGS step = 0.001155404 Function value and RMS = -10088.7346468279 0.0015422283 after 31 LBFGS steps Proposed step size: 0.0006766258 New energy: -10088.7346535092 LBFGS step = 0.000676626 Function value and RMS = -10088.7346535092 0.0014864346 after 32 LBFGS steps Proposed step size: 0.0002924389 New energy: -10088.7346640080 LBFGS step = 0.000292439 Function value and RMS = -10088.7346640080 0.0019890547 after 33 LBFGS steps Proposed step size: 0.0019910956 New energy: -10088.7346825209 LBFGS step = 0.001991096 Function value and RMS = -10088.7346825209 0.0030748210 after 34 LBFGS steps Proposed step size: 0.0041816381 New energy: -10088.7346981904 LBFGS step = 0.004181638 Function value and RMS = -10088.7346981904 0.0037172282 after 35 LBFGS steps Proposed step size: 0.0016481574 New energy: -10088.7347148433 LBFGS step = 0.001648157 Function value and RMS = -10088.7347148433 0.0018225846 after 36 LBFGS steps Proposed step size: 0.0025968093 New energy: -10088.7347280886 LBFGS step = 0.002596809 Function value and RMS = -10088.7347280886 0.0018719098 after 37 LBFGS steps Proposed step size: 0.0018076275 New energy: -10088.7347388165 LBFGS step = 0.001807628 Function value and RMS = -10088.7347388165 0.0022333906 after 38 LBFGS steps Proposed step size: 0.0048843607 New energy: -10088.7347583268 LBFGS step = 0.004884361 Function value and RMS = -10088.7347583268 0.0046700156 after 39 LBFGS steps Proposed step size: 0.0022169945 New energy: -10088.7347805165 LBFGS step = 0.002216994 Function value and RMS = -10088.7347805165 0.0023090876 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003944391 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0023091 Beginning of optimization cycle 13. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.72439 -7.81545 -7.63333 -10088.734784293920 -10088.734784463421 -10088.734780516475 Predicted gradient component = 0.0000847504 Function value and RMS = -7.8154514480 0.1217984470 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1266874527 ,factor on device: 0.1266874527 ,G norm: 7.8934415272 Proposed step size: 0.7893441527 D,D2,D3,E+,E-,E = 14.25948 14.18994 14.32902 -10088.734773183241 -10088.734773590229 -10088.734780516475 Predicted gradient component = 0.0002034940 New energy: 14.1899411399 Function increased from -7.8154514480 to 14.1899411399 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.63685 -7.66425 -7.60944 -10088.734784253873 -10088.734784415923 -10088.734780516475 Predicted gradient component = 0.0000810251 New energy: -7.6642523490 Function increased from -7.8154514480 to -7.6642523490 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.72253 -7.82104 -7.62401 -10088.734784289263 -10088.734784466214 -10088.734780516475 Predicted gradient component = 0.0000884756 New energy: -7.8210433496 LBFGS step = 0.001000000 Function value and RMS = -7.8210433496 0.0512264760 after 1 LBFGS steps Eigenvalue % change = 0.071498153 Proposed step size: 0.000748343 D,D2,D3,E+,E-,E = -7.70576 -7.82230 -7.58922 -10088.734784274362 -10088.734784464352 -10088.734780516475 Predicted gradient component = 0.0000949949 New energy: -7.8223026750 LBFGS step = 0.000748343 Function value and RMS = -7.8223026750 0.0052648718 after 2 LBFGS steps Eigenvalue % change = 0.016099166 Proposed step size: 0.000079732 D,D2,D3,E+,E-,E = -7.74488 -7.82233 -7.66743 -10088.734784290195 -10088.734784487635 -10088.734780516475 Predicted gradient component = 0.0000987202 New energy: -7.8223254750 LBFGS step = 0.000079732 Function value and RMS = -7.8223254750 0.0040752911 after 3 LBFGS steps Eigenvalue % change = 0.000291474 Proposed step size: 0.000335084 D,D2,D3,E+,E-,E = -7.83429 -7.82238 -7.84619 -10088.734784352593 -10088.734784514643 -10088.734780516475 Predicted gradient component = 0.0000810251 New energy: -7.8223768201 LBFGS step = 0.000335084 Function value and RMS = -7.8223768201 0.0032244518 after 4 LBFGS steps Eigenvalue % change = 0.000656387 Proposed step size: 0.000288147 D,D2,D3,E+,E-,E = -7.73370 -7.82238 -7.64503 -10088.734784288332 -10088.734784478322 -10088.734780516475 Predicted gradient component = 0.0000949949 New energy: -7.8223782300 LBFGS step = 0.000288147 Function value and RMS = -7.8223782300 0.0085407016 after 5 LBFGS steps Eigenvalue % change = 0.000018023 Proposed step size: 0.000067590 D,D2,D3,E+,E-,E = -7.82311 -7.82240 -7.82382 -10088.734784326516 -10088.734784529544 -10088.734780516475 Predicted gradient component = 0.0001015142 New energy: -7.8224005728 LBFGS step = 0.000067590 Function value and RMS = -7.8224005728 0.0026192025 after 6 LBFGS steps Eigenvalue % change = 0.000285626 Proposed step size: 0.000058446 D,D2,D3,E+,E-,E = -7.76816 -7.82241 -7.71392 -10088.734784311615 -10088.734784489498 -10088.734780516475 Predicted gradient component = 0.0000889413 New energy: -7.8224066567 LBFGS step = 0.000058446 Function value and RMS = -7.8224066567 0.0018445177 after 7 LBFGS steps Eigenvalue % change = 0.000077775 Proposed step size: 0.000147539 D,D2,D3,E+,E-,E = -7.74022 -7.82242 -7.65803 -10088.734784319997 -10088.734784453176 -10088.734780516475 Predicted gradient component = 0.0000665896 New energy: -7.8224155648 LBFGS step = 0.000147539 Function value and RMS = -7.8224155648 0.0024240075 after 8 LBFGS steps Eigenvalue % change = 0.000113879 Proposed step size: 0.000208044 D,D2,D3,E+,E-,E = -7.73463 -7.82243 -7.64684 -10088.734784292057 -10088.734784475528 -10088.734780516475 Predicted gradient component = 0.0000917353 New energy: -7.8224265450 LBFGS step = 0.000208044 Function value and RMS = -7.8224265450 0.0025450046 after 9 LBFGS steps Eigenvalue % change = 0.000140368 Proposed step size: 0.000434462 D,D2,D3,E+,E-,E = -7.76723 -7.82243 -7.71203 -10088.734784304164 -10088.734784496017 -10088.734780516475 Predicted gradient component = 0.0000959262 New energy: -7.8224283421 LBFGS step = 0.000434462 Function value and RMS = -7.8224283421 0.0066130167 after 10 LBFGS steps Eigenvalue % change = 0.000022974 Proposed step size: 0.000081093 D,D2,D3,E+,E-,E = -7.71601 -7.82244 -7.60957 -10088.734784308821 -10088.734784440137 -10088.734780516475 Predicted gradient component = 0.0000656582 New energy: -7.8224429750 LBFGS step = 0.000081093 Function value and RMS = -7.8224429750 0.0013961506 after 11 LBFGS steps Eigenvalue % change = 0.000187064 Proposed step size: 0.000044692 D,D2,D3,E+,E-,E = -7.76537 -7.82245 -7.70829 -10088.734784323722 -10088.734784474596 -10088.734780516475 Predicted gradient component = 0.0000754371 New energy: -7.8224454686 LBFGS step = 0.000044692 Function value and RMS = -7.8224454686 0.0010143792 after 12 LBFGS steps Eigenvalue % change = 0.000031877 Proposed step size: 0.000110297 D,D2,D3,E+,E-,E = -7.68807 -7.82245 -7.55369 -10088.734784303233 -10088.734784417786 -10088.734780516475 Predicted gradient component = 0.0000572763 New energy: -7.8224487483 LBFGS step = 0.000110297 Function value and RMS = -7.8224487483 0.0011691884 after 13 LBFGS steps Eigenvalue % change = 0.000041927 Proposed step size: 0.000153117 D,D2,D3,E+,E-,E = -7.79238 -7.82245 -7.76230 -10088.734784340486 -10088.734784484841 -10088.734780516475 Predicted gradient component = 0.0000721775 New energy: -7.8224493305 LBFGS step = 0.000153117 Function value and RMS = -7.8224493305 0.0031345314 after 14 LBFGS steps Eigenvalue % change = 0.000007442 Proposed step size: 0.000034427 D,D2,D3,E+,E-,E = -7.74208 -7.82245 -7.66172 -10088.734784320928 -10088.734784454107 -10088.734780516475 Predicted gradient component = 0.0000665896 New energy: -7.8224523780 LBFGS step = 0.000034427 Function value and RMS = -7.8224523780 0.0010640881 after 15 LBFGS steps Eigenvalue % change = 0.000038959 Proposed step size: 0.000045508 D,D2,D3,E+,E-,E = -7.72253 -7.82245 -7.62260 -10088.734784311615 -10088.734784443863 -10088.734780516475 Predicted gradient component = 0.0000661239 New energy: -7.8224536052 LBFGS step = 0.000045508 Function value and RMS = -7.8224536052 0.0006985043 after 16 LBFGS steps Eigenvalue % change = 0.000015688 Proposed step size: 0.000078432 D,D2,D3,E+,E-,E = -7.74022 -7.82245 -7.65799 -10088.734784327447 -10088.734784445725 -10088.734780516475 Predicted gradient component = 0.0000591390 New energy: -7.8224549298 LBFGS step = 0.000078432 Function value and RMS = -7.8224549298 0.0009194443 after 17 LBFGS steps Eigenvalue % change = 0.000016933 Proposed step size: 0.000099016 D,D2,D3,E+,E-,E = -7.77002 -7.82246 -7.71759 -10088.734784310684 -10088.734784492292 -10088.734780516475 Predicted gradient component = 0.0000908040 New energy: -7.8224566887 LBFGS step = 0.000099016 Function value and RMS = -7.8224566887 0.0009006210 after 18 LBFGS steps Eigenvalue % change = 0.000022486 Proposed step size: 0.000199968 D,D2,D3,E+,E-,E = -7.73836 -7.82246 -7.65426 -10088.734784317203 -10088.734784454107 -10088.734780516475 Predicted gradient component = 0.0000684522 New energy: -7.8224588602 LBFGS step = 0.000199968 Function value and RMS = -7.8224588602 0.0013664696 after 19 LBFGS steps Eigenvalue % change = 0.000027760 Proposed step size: 0.000191643 D,D2,D3,E+,E-,E = -7.71135 -7.82246 -7.60024 -10088.734784310684 -10088.734784433618 -10088.734780516475 Predicted gradient component = 0.0000614673 New energy: -7.8224586651 LBFGS step = 0.000191643 Function value and RMS = -7.8224586651 0.0023244541 after 20 LBFGS steps Eigenvalue % change = 0.000002495 Proposed step size: 0.000086800 D,D2,D3,E+,E-,E = -7.77375 -7.82246 -7.72504 -10088.734784320928 -10088.734784485772 -10088.734780516475 Predicted gradient component = 0.0000824220 New energy: -7.8224606644 LBFGS step = 0.000086800 Function value and RMS = -7.8224606644 0.0006368655 after 21 LBFGS steps Eigenvalue % change = 0.000025559 Proposed step size: 0.000020042 D,D2,D3,E+,E-,E = -7.81845 -7.82246 -7.81444 -10088.734784331173 -10088.734784520231 -10088.734780516475 Predicted gradient component = 0.0000945292 New energy: -7.8224611437 LBFGS step = 0.000020042 Function value and RMS = -7.8224611437 0.0005324905 after 22 LBFGS steps Eigenvalue % change = 0.000006127 Proposed step size: 0.000088947 D,D2,D3,E+,E-,E = -7.77934 -7.82246 -7.73621 -10088.734784310684 -10088.734784501605 -10088.734780516475 Predicted gradient component = 0.0000954606 New energy: -7.8224622860 LBFGS step = 0.000088947 Function value and RMS = -7.8224622860 0.0007429717 after 23 LBFGS steps Eigenvalue % change = 0.000014603 Proposed step size: 0.000125842 D,D2,D3,E+,E-,E = -7.77747 -7.82246 -7.73249 -10088.734784336761 -10088.734784473665 -10088.734780516475 Predicted gradient component = 0.0000684522 New energy: -7.8224634366 LBFGS step = 0.000125842 Function value and RMS = -7.8224634366 0.0008746947 after 24 LBFGS steps Eigenvalue % change = 0.000014709 Proposed step size: 0.000264018 D,D2,D3,E+,E-,E = -7.75978 -7.82246 -7.69710 -10088.734784302302 -10088.734784490429 -10088.734780516475 Predicted gradient component = 0.0000940636 New energy: -7.8224622756 LBFGS step = 0.000264018 Function value and RMS = -7.8224622756 0.0025243350 after 25 LBFGS steps Eigenvalue % change = 0.000014842 Proposed step size: 0.000089904 D,D2,D3,E+,E-,E = -7.75140 -7.82246 -7.68033 -10088.734784308821 -10088.734784475528 -10088.734780516475 Predicted gradient component = 0.0000833534 New energy: -7.8224644305 LBFGS step = 0.000089904 Function value and RMS = -7.8224644305 0.0004053194 after 26 LBFGS steps Eigenvalue % change = 0.000027547 Proposed step size: 0.000010523 D,D2,D3,E+,E-,E = -7.76350 -7.82246 -7.70455 -10088.734784332104 -10088.734784464352 -10088.734780516475 Predicted gradient component = 0.0000661239 New energy: -7.8224645913 LBFGS step = 0.000010523 Function value and RMS = -7.8224645913 0.0003216012 after 27 LBFGS steps Eigenvalue % change = 0.000002056 Proposed step size: 0.000039154 D,D2,D3,E+,E-,E = -7.73929 -7.82246 -7.65612 -10088.734784315340 -10088.734784456901 -10088.734780516475 Predicted gradient component = 0.0000707805 New energy: -7.8224649096 LBFGS step = 0.000039154 Function value and RMS = -7.8224649096 0.0004117788 after 28 LBFGS steps Eigenvalue % change = 0.000004069 Proposed step size: 0.000048057 D,D2,D3,E+,E-,E = -7.77654 -7.82247 -7.73062 -10088.734784341417 -10088.734784468077 -10088.734780516475 Predicted gradient component = 0.0000633299 New energy: -7.8224652457 LBFGS step = 0.000048057 Function value and RMS = -7.8224652457 0.0004719041 after 29 LBFGS steps Eigenvalue % change = 0.000004297 Proposed step size: 0.000125872 D,D2,D3,E+,E-,E = -7.70763 -7.82246 -7.59279 -10088.734784312546 -10088.734784428030 -10088.734780516475 Predicted gradient component = 0.0000577420 New energy: -7.8224648628 LBFGS step = 0.000125872 Function value and RMS = -7.8224648628 0.0016919030 after 30 LBFGS steps Eigenvalue % change = 0.000004896 Proposed step size: 0.000028280 D,D2,D3,E+,E-,E = -7.74302 -7.82247 -7.66357 -10088.734784335829 -10088.734784440137 -10088.734780516475 Predicted gradient component = 0.0000521541 New energy: -7.8224657539 LBFGS step = 0.000028280 Function value and RMS = -7.8224657539 0.0003227714 after 31 LBFGS steps Eigenvalue % change = 0.000011391 Proposed step size: 0.000008934 D,D2,D3,E+,E-,E = -7.72625 -7.82247 -7.63004 -10088.734784313478 -10088.734784445725 -10088.734780516475 Predicted gradient component = 0.0000661239 New energy: -7.8224658470 LBFGS step = 0.000008934 Function value and RMS = -7.8224658470 0.0002148717 after 32 LBFGS steps Eigenvalue % change = 0.000001191 Diagonal inverse Hessian elements = 0.0003158938 Reason for termination: Convergence achieved Smallest eigenvalue converged in 32 steps value is -7.822466 overlap 0.999996 EF step uphill of magnitude 0.000011 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000088 -7.822466 0.000011 0.500000 0.000137 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7347804615 0.0023090877 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0006038898 New energy: -10088.7347914521 LBFGS step = 0.000603890 Function value and RMS = -10088.7347914521 0.0017253335 after 1 LBFGS steps Proposed step size: 0.0005737751 New energy: -10088.7348070275 LBFGS step = 0.000573775 Function value and RMS = -10088.7348070275 0.0021965421 after 2 LBFGS steps Proposed step size: 0.0020735442 New energy: -10088.7348205298 LBFGS step = 0.002073544 Function value and RMS = -10088.7348205298 0.0031784545 after 3 LBFGS steps Proposed step size: 0.0023996024 New energy: -10088.7348374622 LBFGS step = 0.002399602 Function value and RMS = -10088.7348374622 0.0024883261 after 4 LBFGS steps Proposed step size: 0.0059081162 New energy: -10088.7348624701 LBFGS step = 0.005908116 Function value and RMS = -10088.7348624701 0.0031474871 after 5 LBFGS steps Proposed step size: 0.0041952720 New energy: -10088.7348768804 LBFGS step = 0.004195272 Function value and RMS = -10088.7348768804 0.0031128760 after 6 LBFGS steps Proposed step size: 0.0003004786 New energy: -10088.7348885471 LBFGS step = 0.000300479 Function value and RMS = -10088.7348885471 0.0021554265 after 7 LBFGS steps Proposed step size: 0.0007461063 New energy: -10088.7349134479 LBFGS step = 0.000746106 Function value and RMS = -10088.7349134479 0.0019215607 after 8 LBFGS steps Proposed step size: 0.0021429872 New energy: -10088.7349293707 LBFGS step = 0.002142987 Function value and RMS = -10088.7349293707 0.0025275821 after 9 LBFGS steps Proposed step size: 0.0044795689 New energy: -10088.7349530784 LBFGS step = 0.004479569 Function value and RMS = -10088.7349530784 0.0028180368 after 10 LBFGS steps Proposed step size: 0.0034581179 New energy: -10088.7349709943 LBFGS step = 0.003458118 Function value and RMS = -10088.7349709943 0.0027690308 after 11 LBFGS steps Proposed step size: 0.0022762024 New energy: -10088.7349878540 LBFGS step = 0.002276202 Function value and RMS = -10088.7349878540 0.0022267071 after 12 LBFGS steps Proposed step size: 0.0022495613 New energy: -10088.7350083832 LBFGS step = 0.002249561 Function value and RMS = -10088.7350083832 0.0023532498 after 13 LBFGS steps Proposed step size: 0.0037963569 New energy: -10088.7350279894 LBFGS step = 0.003796357 Function value and RMS = -10088.7350279894 0.0036038084 after 14 LBFGS steps Proposed step size: 0.0022542443 New energy: -10088.7350508673 LBFGS step = 0.002254244 Function value and RMS = -10088.7350508673 0.0023982263 after 15 LBFGS steps Proposed step size: 0.0020179082 New energy: -10088.7350718863 LBFGS step = 0.002017908 Function value and RMS = -10088.7350718863 0.0021137542 after 16 LBFGS steps Proposed step size: 0.0027124872 New energy: -10088.7350905547 LBFGS step = 0.002712487 Function value and RMS = -10088.7350905547 0.0032385833 after 17 LBFGS steps Proposed step size: 0.0029913437 New energy: -10088.7351104468 LBFGS step = 0.002991344 Function value and RMS = -10088.7351104468 0.0023678991 after 18 LBFGS steps Proposed step size: 0.0017291825 New energy: -10088.7351262346 LBFGS step = 0.001729183 Function value and RMS = -10088.7351262346 0.0018896891 after 19 LBFGS steps Proposed step size: 0.0030634370 New energy: -10088.7351437015 LBFGS step = 0.003063437 Function value and RMS = -10088.7351437015 0.0031997253 after 20 LBFGS steps Proposed step size: 0.0017943350 New energy: -10088.7351603433 LBFGS step = 0.001794335 Function value and RMS = -10088.7351603433 0.0025434339 after 21 LBFGS steps Proposed step size: 0.0014018297 New energy: -10088.7351774694 LBFGS step = 0.001401830 Function value and RMS = -10088.7351774694 0.0025152571 after 22 LBFGS steps Proposed step size: 0.0052049619 New energy: -10088.7352122199 LBFGS step = 0.005204962 Function value and RMS = -10088.7352122199 0.0039153365 after 23 LBFGS steps Proposed step size: 0.0045263047 New energy: -10088.7352235327 LBFGS step = 0.004526305 Function value and RMS = -10088.7352235327 0.0051349587 after 24 LBFGS steps Proposed step size: 0.0006373645 New energy: -10088.7352437144 LBFGS step = 0.000637364 Function value and RMS = -10088.7352437144 0.0022916094 after 25 LBFGS steps Proposed step size: 0.0008634776 New energy: -10088.7352592582 LBFGS step = 0.000863478 Function value and RMS = -10088.7352592582 0.0017808740 after 26 LBFGS steps Proposed step size: 0.0025253021 New energy: -10088.7352784863 LBFGS step = 0.002525302 Function value and RMS = -10088.7352784863 0.0024883838 after 27 LBFGS steps Proposed step size: 0.0035030262 New energy: -10088.7353033498 LBFGS step = 0.003503026 Function value and RMS = -10088.7353033498 0.0025739145 after 28 LBFGS steps Proposed step size: 0.0090195562 New energy: -10088.7352535073 LBFGS step = 0.009019556 Function value and RMS = -10088.7352535073 0.0116908982 after 29 LBFGS steps Proposed step size: 0.0027626656 New energy: -10088.7353366781 LBFGS step = 0.002762666 Function value and RMS = -10088.7353366781 0.0018656701 after 30 LBFGS steps Proposed step size: 0.0001182124 New energy: -10088.7353437981 LBFGS step = 0.000118212 Function value and RMS = -10088.7353437981 0.0014444518 after 31 LBFGS steps Proposed step size: 0.0014364584 New energy: -10088.7353616543 LBFGS step = 0.001436458 Function value and RMS = -10088.7353616543 0.0018814035 after 32 LBFGS steps Proposed step size: 0.0022304054 New energy: -10088.7353790691 LBFGS step = 0.002230405 Function value and RMS = -10088.7353790691 0.0027694312 after 33 LBFGS steps Proposed step size: 0.0052875143 New energy: -10088.7354014730 LBFGS step = 0.005287514 Function value and RMS = -10088.7354014730 0.0025994810 after 34 LBFGS steps Proposed step size: 0.0016665678 New energy: -10088.7354188906 LBFGS step = 0.001666568 Function value and RMS = -10088.7354188906 0.0018968935 after 35 LBFGS steps Proposed step size: 0.0021009131 New energy: -10088.7354351562 LBFGS step = 0.002100913 Function value and RMS = -10088.7354351562 0.0021575076 after 36 LBFGS steps Proposed step size: 0.0022588605 New energy: -10088.7354477281 LBFGS step = 0.002258861 Function value and RMS = -10088.7354477281 0.0027340515 after 37 LBFGS steps Proposed step size: 0.0021432458 New energy: -10088.7354635745 LBFGS step = 0.002143246 Function value and RMS = -10088.7354635745 0.0018743503 after 38 LBFGS steps Proposed step size: 0.0032037031 New energy: -10088.7354815435 LBFGS step = 0.003203703 Function value and RMS = -10088.7354815435 0.0024568627 after 39 LBFGS steps Proposed step size: 0.0025530345 New energy: -10088.7354944376 LBFGS step = 0.002553035 Function value and RMS = -10088.7354944376 0.0026427872 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005316378 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0026428 Beginning of optimization cycle 14. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.87899 -7.81999 -7.93799 -10088.735498371534 -10088.735498382710 -10088.735494437627 Predicted gradient component = 0.0000055879 Function value and RMS = -7.8199851105 0.0474325886 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.3253108348 ,factor on device: 0.3253108348 ,G norm: 3.0739830741 Proposed step size: 0.3073983074 D,D2,D3,E+,E-,E = 14.35913 14.42213 14.29614 -10088.735487125814 -10088.735487390310 -10088.735494437627 Predicted gradient component = 0.0001322478 New energy: 14.4221273507 Function increased from -7.8199851105 to 14.4221273507 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.64243 -7.62303 -7.66184 -10088.735498230904 -10088.735498286784 -10088.735494437627 Predicted gradient component = 0.0000279397 New energy: -7.6230253449 Function increased from -7.8199851105 to -7.6230253449 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.85664 -7.82078 -7.89249 -10088.735498326831 -10088.735498405062 -10088.735494437627 Predicted gradient component = 0.0000391155 New energy: -7.8207818960 LBFGS step = 0.001000000 Function value and RMS = -7.8207818960 0.0243202064 after 1 LBFGS steps Eigenvalue % change = 0.010188054 Proposed step size: 0.000325410 D,D2,D3,E+,E-,E = -7.85850 -7.82104 -7.89596 -10088.735498337075 -10088.735498396680 -10088.735494437627 Predicted gradient component = 0.0000298023 New energy: -7.8210433584 LBFGS step = 0.000325410 Function value and RMS = -7.8210433584 0.0030149879 after 2 LBFGS steps Eigenvalue % change = 0.003343063 Proposed step size: 0.000043613 D,D2,D3,E+,E-,E = -7.86316 -7.82105 -7.90526 -10088.735498336144 -10088.735498402268 -10088.735494437627 Predicted gradient component = 0.0000330620 New energy: -7.8210506867 LBFGS step = 0.000043613 Function value and RMS = -7.8210506867 0.0023119013 after 3 LBFGS steps Eigenvalue % change = 0.000093700 Proposed step size: 0.000176624 D,D2,D3,E+,E-,E = -7.89389 -7.82107 -7.96672 -10088.735498369671 -10088.735498399474 -10088.735494437627 Predicted gradient component = 0.0000149012 New energy: -7.8210651787 LBFGS step = 0.000176624 Function value and RMS = -7.8210651787 0.0014238638 after 4 LBFGS steps Eigenvalue % change = 0.000185295 Proposed step size: 0.000104939 D,D2,D3,E+,E-,E = -7.90507 -7.82107 -7.98907 -10088.735498380847 -10088.735498399474 -10088.735494437627 Predicted gradient component = 0.0000093132 New energy: -7.8210660546 LBFGS step = 0.000104939 Function value and RMS = -7.8210660546 0.0031603090 after 5 LBFGS steps Eigenvalue % change = 0.000011199 Proposed step size: 0.000026992 D,D2,D3,E+,E-,E = -7.88458 -7.82107 -7.94808 -10088.735498368740 -10088.735498391092 -10088.735494437627 Predicted gradient component = 0.0000111759 New energy: -7.8210695152 LBFGS step = 0.000026992 Function value and RMS = -7.8210695152 0.0011388449 after 6 LBFGS steps Eigenvalue % change = 0.000044247 Proposed step size: 0.000031191 D,D2,D3,E+,E-,E = -7.91438 -7.82107 -8.00769 -10088.735498380847 -10088.735498408787 -10088.735494437627 Predicted gradient component = 0.0000139698 New energy: -7.8210709610 LBFGS step = 0.000031191 Function value and RMS = -7.8210709610 0.0008855721 after 7 LBFGS steps Eigenvalue % change = 0.000018486 Proposed step size: 0.000079882 D,D2,D3,E+,E-,E = -7.84639 -7.82107 -7.87171 -10088.735498354770 -10088.735498366877 -10088.735494437627 Predicted gradient component = 0.0000060536 New energy: -7.8210731994 LBFGS step = 0.000079882 Function value and RMS = -7.8210731994 0.0012462070 after 8 LBFGS steps Eigenvalue % change = 0.000028620 Proposed step size: 0.000120197 D,D2,D3,E+,E-,E = -7.87061 -7.82108 -7.92014 -10088.735498358496 -10088.735498387367 -10088.735494437627 Predicted gradient component = 0.0000144355 New energy: -7.8210760347 LBFGS step = 0.000120197 Function value and RMS = -7.8210760347 0.0013673721 after 9 LBFGS steps Eigenvalue % change = 0.000036251 Proposed step size: 0.000252833 D,D2,D3,E+,E-,E = -7.84267 -7.82107 -7.86426 -10088.735498333350 -10088.735498384573 -10088.735494437627 Predicted gradient component = 0.0000256114 New energy: -7.8210710663 LBFGS step = 0.000252833 Function value and RMS = -7.8210710663 0.0051317250 after 10 LBFGS steps Eigenvalue % change = 0.000063525 Proposed step size: 0.000084846 D,D2,D3,E+,E-,E = -7.87061 -7.82108 -7.92014 -10088.735498354770 -10088.735498391092 -10088.735494437627 Predicted gradient component = 0.0000181608 New energy: -7.8210789445 LBFGS step = 0.000084846 Function value and RMS = -7.8210789445 0.0007401173 after 11 LBFGS steps Eigenvalue % change = 0.000100730 Proposed step size: 0.000011815 D,D2,D3,E+,E-,E = -7.82777 -7.82108 -7.83445 -10088.735498331487 -10088.735498371534 -10088.735494437627 Predicted gradient component = 0.0000200234 New energy: -7.8210793479 LBFGS step = 0.000011815 Function value and RMS = -7.8210793479 0.0004862843 after 12 LBFGS steps Eigenvalue % change = 0.000005157 Proposed step size: 0.000038617 D,D2,D3,E+,E-,E = -7.86688 -7.82108 -7.91268 -10088.735498332419 -10088.735498409718 -10088.735494437627 Predicted gradient component = 0.0000386499 New energy: -7.8210799396 LBFGS step = 0.000038617 Function value and RMS = -7.8210799396 0.0004972206 after 13 LBFGS steps Eigenvalue % change = 0.000007566 Proposed step size: 0.000036573 D,D2,D3,E+,E-,E = -7.91252 -7.82108 -8.00395 -10088.735498375259 -10088.735498412512 -10088.735494437627 Predicted gradient component = 0.0000186265 New energy: -7.8210803411 LBFGS step = 0.000036573 Function value and RMS = -7.8210803411 0.0004851861 after 14 LBFGS steps Eigenvalue % change = 0.000005134 Proposed step size: 0.000065477 D,D2,D3,E+,E-,E = -7.90879 -7.82108 -7.99650 -10088.735498365015 -10088.735498419032 -10088.735494437627 Predicted gradient component = 0.0000270084 New energy: -7.8210802109 LBFGS step = 0.000065477 Function value and RMS = -7.8210802109 0.0010702245 after 15 LBFGS steps Eigenvalue % change = 0.000001664 Proposed step size: 0.000021838 D,D2,D3,E+,E-,E = -7.86409 -7.82108 -7.90709 -10088.735498351045 -10088.735498388298 -10088.735494437627 Predicted gradient component = 0.0000186265 New energy: -7.8210806781 LBFGS step = 0.000021838 Function value and RMS = -7.8210806781 0.0002245434 after 16 LBFGS steps Eigenvalue % change = 0.000005973 Diagonal inverse Hessian elements = 0.0001659550 Reason for termination: Convergence achieved Smallest eigenvalue converged in 16 steps value is -7.821081 overlap 0.999999 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000002 -7.821081 0.000000 0.500000 0.000128 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7354944805 0.0026427872 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0011600039 New energy: -10088.7355074752 LBFGS step = 0.001160004 Function value and RMS = -10088.7355074752 0.0021806034 after 1 LBFGS steps Proposed step size: 0.0041103887 New energy: -10088.7355287103 LBFGS step = 0.004110389 Function value and RMS = -10088.7355287103 0.0039315018 after 2 LBFGS steps Proposed step size: 0.0019907350 New energy: -10088.7355447710 LBFGS step = 0.001990735 Function value and RMS = -10088.7355447710 0.0025918626 after 3 LBFGS steps Proposed step size: 0.0003238756 New energy: -10088.7355529163 LBFGS step = 0.000323876 Function value and RMS = -10088.7355529163 0.0019577911 after 4 LBFGS steps Proposed step size: 0.0030442703 New energy: -10088.7355774036 LBFGS step = 0.003044270 Function value and RMS = -10088.7355774036 0.0019125482 after 5 LBFGS steps Proposed step size: 0.0036802156 New energy: -10088.7355899643 LBFGS step = 0.003680216 Function value and RMS = -10088.7355899643 0.0039025733 after 6 LBFGS steps Proposed step size: 0.0016923606 New energy: -10088.7356056729 LBFGS step = 0.001692361 Function value and RMS = -10088.7356056729 0.0024910082 after 7 LBFGS steps Proposed step size: 0.0035701934 New energy: -10088.7356283693 LBFGS step = 0.003570193 Function value and RMS = -10088.7356283693 0.0019419114 after 8 LBFGS steps Proposed step size: 0.0026486498 New energy: -10088.7356441896 LBFGS step = 0.002648650 Function value and RMS = -10088.7356441896 0.0022852224 after 9 LBFGS steps Proposed step size: 0.0059741631 New energy: -10088.7356624277 LBFGS step = 0.005974163 Function value and RMS = -10088.7356624277 0.0046216236 after 10 LBFGS steps Proposed step size: 0.0011675331 New energy: -10088.7356854370 LBFGS step = 0.001167533 Function value and RMS = -10088.7356854370 0.0021315636 after 11 LBFGS steps Proposed step size: 0.0004167796 New energy: -10088.7356992187 LBFGS step = 0.000416780 Function value and RMS = -10088.7356992187 0.0020159049 after 12 LBFGS steps Proposed step size: 0.0021121731 New energy: -10088.7357198922 LBFGS step = 0.002112173 Function value and RMS = -10088.7357198922 0.0025449905 after 13 LBFGS steps Proposed step size: 0.0055928234 New energy: -10088.7357267337 LBFGS step = 0.005592823 Function value and RMS = -10088.7357267337 0.0061713066 after 14 LBFGS steps Proposed step size: 0.0007679043 New energy: -10088.7357519977 LBFGS step = 0.000767904 Function value and RMS = -10088.7357519977 0.0021931986 after 15 LBFGS steps Proposed step size: 0.0014983844 New energy: -10088.7357621137 LBFGS step = 0.001498384 Function value and RMS = -10088.7357621137 0.0015119819 after 16 LBFGS steps Proposed step size: 0.0024670480 New energy: -10088.7357734349 LBFGS step = 0.002467048 Function value and RMS = -10088.7357734349 0.0019461898 after 17 LBFGS steps Proposed step size: 0.0031022939 New energy: -10088.7357911095 LBFGS step = 0.003102294 Function value and RMS = -10088.7357911095 0.0022775427 after 18 LBFGS steps Proposed step size: 0.0062821358 New energy: -10088.7357918201 LBFGS step = 0.006282136 Function value and RMS = -10088.7357918201 0.0075219476 after 19 LBFGS steps Proposed step size: 0.0002134216 New energy: -10088.7358285664 LBFGS step = 0.000213422 Function value and RMS = -10088.7358285664 0.0020870725 after 20 LBFGS steps Proposed step size: 0.0004756135 New energy: -10088.7358386852 LBFGS step = 0.000475614 Function value and RMS = -10088.7358386852 0.0014688270 after 21 LBFGS steps Proposed step size: 0.0008091169 New energy: -10088.7358536869 LBFGS step = 0.000809117 Function value and RMS = -10088.7358536869 0.0019808792 after 22 LBFGS steps Proposed step size: 0.0023344745 New energy: -10088.7358736526 LBFGS step = 0.002334474 Function value and RMS = -10088.7358736526 0.0024671937 after 23 LBFGS steps Proposed step size: 0.0080858878 New energy: -10088.7358725965 LBFGS step = 0.008085888 Function value and RMS = -10088.7358725965 0.0077249292 after 24 LBFGS steps Proposed step size: 0.0003153796 New energy: -10088.7359181670 LBFGS step = 0.000315380 Function value and RMS = -10088.7359181670 0.0020129940 after 25 LBFGS steps Proposed step size: 0.0009128613 New energy: -10088.7359292638 LBFGS step = 0.000912861 Function value and RMS = -10088.7359292638 0.0017182347 after 26 LBFGS steps Proposed step size: 0.0028274288 New energy: -10088.7359489147 LBFGS step = 0.002827429 Function value and RMS = -10088.7359489147 0.0022010024 after 27 LBFGS steps Proposed step size: 0.0037097362 New energy: -10088.7359664580 LBFGS step = 0.003709736 Function value and RMS = -10088.7359664580 0.0044598649 after 28 LBFGS steps Proposed step size: 0.0030357472 New energy: -10088.7359888926 LBFGS step = 0.003035747 Function value and RMS = -10088.7359888926 0.0021324397 after 29 LBFGS steps Proposed step size: 0.0014939167 New energy: -10088.7360034939 LBFGS step = 0.001493917 Function value and RMS = -10088.7360034939 0.0016318695 after 30 LBFGS steps Proposed step size: 0.0015902303 New energy: -10088.7360177524 LBFGS step = 0.001590230 Function value and RMS = -10088.7360177524 0.0022162431 after 31 LBFGS steps Proposed step size: 0.0034962719 New energy: -10088.7360322699 LBFGS step = 0.003496272 Function value and RMS = -10088.7360322699 0.0037507237 after 32 LBFGS steps Proposed step size: 0.0014679701 New energy: -10088.7360505871 LBFGS step = 0.001467970 Function value and RMS = -10088.7360505871 0.0022613140 after 33 LBFGS steps Proposed step size: 0.0031475320 New energy: -10088.7360730814 LBFGS step = 0.003147532 Function value and RMS = -10088.7360730814 0.0019239303 after 34 LBFGS steps Proposed step size: 0.0024071437 New energy: -10088.7360865278 LBFGS step = 0.002407144 Function value and RMS = -10088.7360865278 0.0023922101 after 35 LBFGS steps Proposed step size: 0.0048809288 New energy: -10088.7361056358 LBFGS step = 0.004880929 Function value and RMS = -10088.7361056358 0.0029023205 after 36 LBFGS steps Proposed step size: 0.0018815347 New energy: -10088.7361234389 LBFGS step = 0.001881535 Function value and RMS = -10088.7361234389 0.0020611027 after 37 LBFGS steps Proposed step size: 0.0014473978 New energy: -10088.7361405948 LBFGS step = 0.001447398 Function value and RMS = -10088.7361405948 0.0020870384 after 38 LBFGS steps Proposed step size: 0.0018093136 New energy: -10088.7361556953 LBFGS step = 0.001809314 Function value and RMS = -10088.7361556953 0.0027403418 after 39 LBFGS steps Proposed step size: 0.0024760192 New energy: -10088.7361724982 LBFGS step = 0.002476019 Function value and RMS = -10088.7361724982 0.0021402242 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006445806 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0021402 Beginning of optimization cycle 15. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.91345 -7.81625 -8.01065 -10088.736176472157 -10088.736176437698 -10088.736172498204 Predicted gradient component = -0.0000172295 Function value and RMS = -7.8162500215 0.0163587871 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.9432444432 ,factor on device: 0.9432444432 ,G norm: 1.0601705711 Proposed step size: 0.1060170571 D,D2,D3,E+,E-,E = 14.12909 14.14730 14.11089 -10088.736165577546 -10088.736165289767 -10088.736172498204 Predicted gradient component = -0.0001438893 New energy: 14.1473002998 Function increased from -7.8162500215 to 14.1473002998 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.65454 -7.60398 -7.70510 -10088.736176353879 -10088.736176297069 -10088.736172498204 Predicted gradient component = -0.0000284053 New energy: -7.6039809576 Function increased from -7.8162500215 to -7.6039809576 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.95536 -7.81508 -8.09563 -10088.736176500097 -10088.736176451668 -10088.736172498204 Predicted gradient component = -0.0000242144 New energy: -7.8150812784 Function increased from -7.8162500215 to -7.8150812784 - reducing step size to 0.0001000000 Warning: a step size cannot be found where the maximum allowed function increase is not exceeded Function value and RMS = -7.8150812784 0.0541210270 after 1 LBFGS steps Eigenvalue % change = 0.014954970 Proposed step size: 0.000075477 D,D2,D3,E+,E-,E = -7.87154 -7.81533 -7.92775 -10088.736176483333 -10088.736176384613 -10088.736172498204 Predicted gradient component = -0.0000493601 New energy: -7.8153282076 LBFGS step = 0.000075477 Function value and RMS = -7.8153282076 0.0487630836 after 2 LBFGS steps Eigenvalue % change = 0.003159550 Proposed step size: 0.000677415 D,D2,D3,E+,E-,E = -7.88551 -7.81639 -7.95463 -10088.736176463775 -10088.736176418141 -10088.736172498204 Predicted gradient component = -0.0000228174 New energy: -7.8163882064 LBFGS step = 0.000677415 Function value and RMS = -7.8163882064 0.0018714501 after 3 LBFGS steps Eigenvalue % change = 0.013561235 Proposed step size: 0.000026580 D,D2,D3,E+,E-,E = -7.86781 -7.81639 -7.91924 -10088.736176435836 -10088.736176428385 -10088.736172498204 Predicted gradient component = -0.0000037253 New energy: -7.8163911583 LBFGS step = 0.000026580 Function value and RMS = -7.8163911583 0.0015790676 after 4 LBFGS steps Eigenvalue % change = 0.000037766 Proposed step size: 0.000200393 D,D2,D3,E+,E-,E = -7.89575 -7.81640 -7.97511 -10088.736176458187 -10088.736176433973 -10088.736172498204 Predicted gradient component = -0.0000121072 New energy: -7.8163993954 LBFGS step = 0.000200393 Function value and RMS = -7.8163993954 0.0025524909 after 5 LBFGS steps Eigenvalue % change = 0.000105381 Proposed step size: 0.000115478 D,D2,D3,E+,E-,E = -7.84732 -7.81639 -7.87825 -10088.736176442355 -10088.736176401377 -10088.736172498204 Predicted gradient component = -0.0000204891 New energy: -7.8163935332 LBFGS step = 0.000115478 Function value and RMS = -7.8163935332 0.0050253419 after 6 LBFGS steps Eigenvalue % change = 0.000074998 Proposed step size: 0.000089092 D,D2,D3,E+,E-,E = -7.89296 -7.81640 -7.96952 -10088.736176477745 -10088.736176411621 -10088.736172498204 Predicted gradient component = -0.0000330620 New energy: -7.8164018797 LBFGS step = 0.000089092 Function value and RMS = -7.8164018797 0.0005898580 after 7 LBFGS steps Eigenvalue % change = 0.000106782 Proposed step size: 0.000008350 D,D2,D3,E+,E-,E = -7.91717 -7.81640 -8.01794 -10088.736176481470 -10088.736176432110 -10088.736172498204 Predicted gradient component = -0.0000246800 New energy: -7.8164021412 LBFGS step = 0.000008350 Function value and RMS = -7.8164021412 0.0005014966 after 8 LBFGS steps Eigenvalue % change = 0.000003346 Proposed step size: 0.000077437 D,D2,D3,E+,E-,E = -7.86502 -7.81640 -7.91363 -10088.736176452599 -10088.736176408827 -10088.736172498204 Predicted gradient component = -0.0000218861 New energy: -7.8164033246 LBFGS step = 0.000077437 Function value and RMS = -7.8164033246 0.0003754292 after 9 LBFGS steps Eigenvalue % change = 0.000015140 Proposed step size: 0.000040781 D,D2,D3,E+,E-,E = -7.88458 -7.81640 -7.95275 -10088.736176465638 -10088.736176415347 -10088.736172498204 Predicted gradient component = -0.0000251457 New energy: -7.8164031173 LBFGS step = 0.000040781 Function value and RMS = -7.8164031173 0.0013453855 after 10 LBFGS steps Eigenvalue % change = 0.000002652 Proposed step size: 0.000013135 D,D2,D3,E+,E-,E = -7.88365 -7.81640 -7.95089 -10088.736176468432 -10088.736176411621 -10088.736172498204 Predicted gradient component = -0.0000284053 New energy: -7.8164036174 LBFGS step = 0.000013135 Function value and RMS = -7.8164036174 0.0003604973 after 11 LBFGS steps Eigenvalue % change = 0.000006398 Proposed step size: 0.000007280 D,D2,D3,E+,E-,E = -7.86781 -7.81640 -7.91922 -10088.736176461913 -10088.736176402308 -10088.736172498204 Predicted gradient component = -0.0000298023 New energy: -7.8164037007 LBFGS step = 0.000007280 Function value and RMS = -7.8164037007 0.0002405877 after 12 LBFGS steps Eigenvalue % change = 0.000001065 Diagonal inverse Hessian elements = 0.0002165366 Reason for termination: Convergence achieved Smallest eigenvalue converged in 12 steps value is -7.816404 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000003 -7.816404 -0.000000 0.500000 0.000130 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7361725140 0.0021402242 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0021063133 New energy: -10088.7361866310 LBFGS step = 0.002106313 Function value and RMS = -10088.7361866310 0.0020133537 after 1 LBFGS steps Proposed step size: 0.0026609523 New energy: -10088.7362015853 LBFGS step = 0.002660952 Function value and RMS = -10088.7362015853 0.0021321835 after 2 LBFGS steps Proposed step size: 0.0025457256 New energy: -10088.7362177148 LBFGS step = 0.002545726 Function value and RMS = -10088.7362177148 0.0024171309 after 3 LBFGS steps Proposed step size: 0.0044030576 New energy: -10088.7362392787 LBFGS step = 0.004403058 Function value and RMS = -10088.7362392787 0.0025133766 after 4 LBFGS steps Proposed step size: 0.0029408379 New energy: -10088.7362576015 LBFGS step = 0.002940838 Function value and RMS = -10088.7362576015 0.0024075544 after 5 LBFGS steps Proposed step size: 0.0016787848 New energy: -10088.7362726126 LBFGS step = 0.001678785 Function value and RMS = -10088.7362726126 0.0021377582 after 6 LBFGS steps Proposed step size: 0.0025558400 New energy: -10088.7362884441 LBFGS step = 0.002555840 Function value and RMS = -10088.7362884441 0.0024615874 after 7 LBFGS steps Proposed step size: 0.0019117255 New energy: -10088.7363021960 LBFGS step = 0.001911725 Function value and RMS = -10088.7363021960 0.0020572113 after 8 LBFGS steps Proposed step size: 0.0025387307 New energy: -10088.7363168905 LBFGS step = 0.002538731 Function value and RMS = -10088.7363168905 0.0020697141 after 9 LBFGS steps Proposed step size: 0.0035792385 New energy: -10088.7363331411 LBFGS step = 0.003579238 Function value and RMS = -10088.7363331411 0.0025029790 after 10 LBFGS steps Proposed step size: 0.0036872286 New energy: -10088.7363481820 LBFGS step = 0.003687229 Function value and RMS = -10088.7363481820 0.0029291579 after 11 LBFGS steps Proposed step size: 0.0009745976 New energy: -10088.7363611180 LBFGS step = 0.000974598 Function value and RMS = -10088.7363611180 0.0018289123 after 12 LBFGS steps Proposed step size: 0.0008798691 New energy: -10088.7363737253 LBFGS step = 0.000879869 Function value and RMS = -10088.7363737253 0.0017759447 after 13 LBFGS steps Proposed step size: 0.0015782505 New energy: -10088.7363861771 LBFGS step = 0.001578250 Function value and RMS = -10088.7363861771 0.0021455262 after 14 LBFGS steps Proposed step size: 0.0044658090 New energy: -10088.7363994475 LBFGS step = 0.004465809 Function value and RMS = -10088.7363994475 0.0037185584 after 15 LBFGS steps Proposed step size: 0.0012284311 New energy: -10088.7364149177 LBFGS step = 0.001228431 Function value and RMS = -10088.7364149177 0.0017173704 after 16 LBFGS steps Proposed step size: 0.0007817099 New energy: -10088.7364229774 LBFGS step = 0.000781710 Function value and RMS = -10088.7364229774 0.0016748313 after 17 LBFGS steps Proposed step size: 0.0017648728 New energy: -10088.7364356304 LBFGS step = 0.001764873 Function value and RMS = -10088.7364356304 0.0020723991 after 18 LBFGS steps Proposed step size: 0.0036243350 New energy: -10088.7364470484 LBFGS step = 0.003624335 Function value and RMS = -10088.7364470484 0.0043648487 after 19 LBFGS steps Proposed step size: 0.0014088913 New energy: -10088.7364639072 LBFGS step = 0.001408891 Function value and RMS = -10088.7364639072 0.0019678513 after 20 LBFGS steps Proposed step size: 0.0010446872 New energy: -10088.7364739534 LBFGS step = 0.001044687 Function value and RMS = -10088.7364739534 0.0015217464 after 21 LBFGS steps Proposed step size: 0.0014746493 New energy: -10088.7364842528 LBFGS step = 0.001474649 Function value and RMS = -10088.7364842528 0.0018498900 after 22 LBFGS steps Proposed step size: 0.0027715672 New energy: -10088.7364985570 LBFGS step = 0.002771567 Function value and RMS = -10088.7364985570 0.0028727345 after 23 LBFGS steps Proposed step size: 0.0030377109 New energy: -10088.7365132738 LBFGS step = 0.003037711 Function value and RMS = -10088.7365132738 0.0020347152 after 24 LBFGS steps Proposed step size: 0.0010122233 New energy: -10088.7365236608 LBFGS step = 0.001012223 Function value and RMS = -10088.7365236608 0.0014839706 after 25 LBFGS steps Proposed step size: 0.0013962520 New energy: -10088.7365350733 LBFGS step = 0.001396252 Function value and RMS = -10088.7365350733 0.0020353448 after 26 LBFGS steps Proposed step size: 0.0010229540 New energy: -10088.7365433984 LBFGS step = 0.001022954 Function value and RMS = -10088.7365433984 0.0020428790 after 27 LBFGS steps Proposed step size: 0.0013547478 New energy: -10088.7365532629 LBFGS step = 0.001354748 Function value and RMS = -10088.7365532629 0.0017180158 after 28 LBFGS steps Proposed step size: 0.0027266762 New energy: -10088.7365639675 LBFGS step = 0.002726676 Function value and RMS = -10088.7365639675 0.0025025520 after 29 LBFGS steps Proposed step size: 0.0013593862 New energy: -10088.7365729855 LBFGS step = 0.001359386 Function value and RMS = -10088.7365729855 0.0017795056 after 30 LBFGS steps Proposed step size: 0.0007374712 New energy: -10088.7365808757 LBFGS step = 0.000737471 Function value and RMS = -10088.7365808757 0.0017477209 after 31 LBFGS steps Proposed step size: 0.0026528342 New energy: -10088.7365972297 LBFGS step = 0.002652834 Function value and RMS = -10088.7365972297 0.0025608518 after 32 LBFGS steps Proposed step size: 0.0026028383 New energy: -10088.7366040945 LBFGS step = 0.002602838 Function value and RMS = -10088.7366040945 0.0036674394 after 33 LBFGS steps Proposed step size: 0.0000901491 New energy: -10088.7366142040 LBFGS step = 0.000090149 Function value and RMS = -10088.7366142040 0.0018168344 after 34 LBFGS steps Proposed step size: 0.0009360158 New energy: -10088.7366243517 LBFGS step = 0.000936016 Function value and RMS = -10088.7366243517 0.0013815236 after 35 LBFGS steps Proposed step size: 0.0016583348 New energy: -10088.7366334097 LBFGS step = 0.001658335 Function value and RMS = -10088.7366334097 0.0018044194 after 36 LBFGS steps Proposed step size: 0.0027885948 New energy: -10088.7366490662 LBFGS step = 0.002788595 Function value and RMS = -10088.7366490662 0.0020045564 after 37 LBFGS steps Proposed step size: 0.0071223332 New energy: -10088.7366176089 LBFGS step = 0.007122333 Function value and RMS = -10088.7366176089 0.0092942480 after 38 LBFGS steps Proposed step size: 0.0021445636 New energy: -10088.7366708349 LBFGS step = 0.002144564 Function value and RMS = -10088.7366708349 0.0015139853 after 39 LBFGS steps Proposed step size: 0.0000831802 New energy: -10088.7366755707 LBFGS step = 0.000083180 Function value and RMS = -10088.7366755707 0.0012182371 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007290761 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0012182 Beginning of optimization cycle 16. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80076 -7.80655 -7.79497 -10088.736679437570 -10088.736679504625 -10088.736675570719 Predicted gradient component = 0.0000335276 Function value and RMS = -7.8065494121 0.0278410716 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.5542292064 ,factor on device: 0.5542292064 ,G norm: 1.8043076553 Proposed step size: 0.1804307655 D,D2,D3,E+,E-,E = 14.74470 14.69843 14.79097 -10088.736668069847 -10088.736668326892 -10088.736675570719 Predicted gradient component = 0.0001285225 New energy: 14.6984275663 Function increased from -7.8065494121 to 14.6984275663 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.57817 -7.59551 -7.56083 -10088.736679325812 -10088.736679393798 -10088.736675570719 Predicted gradient component = 0.0000339933 New energy: -7.5955092289 Function increased from -7.8065494121 to -7.5955092289 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.77282 -7.80606 -7.73957 -10088.736679422669 -10088.736679491587 -10088.736675570719 Predicted gradient component = 0.0000344589 New energy: -7.8060626931 LBFGS step = 0.001000000 Function value and RMS = -7.8060626931 0.0435222854 after 1 LBFGS steps Eigenvalue % change = 0.006235140 Proposed step size: 0.000603221 D,D2,D3,E+,E-,E = -7.76257 -7.80691 -7.71824 -10088.736679407768 -10088.736679496244 -10088.736675570719 Predicted gradient component = 0.0000442378 New energy: -7.8069102836 LBFGS step = 0.000603221 Function value and RMS = -7.8069102836 0.0014900026 after 2 LBFGS steps Eigenvalue % change = 0.010856926 Proposed step size: 0.000020776 D,D2,D3,E+,E-,E = -7.78865 -7.80691 -7.77039 -10088.736679411493 -10088.736679518595 -10088.736675570719 Predicted gradient component = 0.0000535510 New energy: -7.8069120311 LBFGS step = 0.000020776 Function value and RMS = -7.8069120311 0.0011578417 after 3 LBFGS steps Eigenvalue % change = 0.000022384 Proposed step size: 0.000102557 D,D2,D3,E+,E-,E = -7.76909 -7.80692 -7.73127 -10088.736679451540 -10088.736679458991 -10088.736675570719 Predicted gradient component = 0.0000037253 New energy: -7.8069159846 LBFGS step = 0.000102557 Function value and RMS = -7.8069159846 0.0011904470 after 4 LBFGS steps Eigenvalue % change = 0.000050641 Proposed step size: 0.000075642 D,D2,D3,E+,E-,E = -7.76816 -7.80691 -7.72941 -10088.736679441296 -10088.736679468304 -10088.736675570719 Predicted gradient component = 0.0000135042 New energy: -7.8069148161 LBFGS step = 0.000075642 Function value and RMS = -7.8069148161 0.0030340809 after 5 LBFGS steps Eigenvalue % change = 0.000014967 Proposed step size: 0.000036598 D,D2,D3,E+,E-,E = -7.75978 -7.80692 -7.71264 -10088.736679425463 -10088.736679475754 -10088.736675570719 Predicted gradient component = 0.0000251457 New energy: -7.8069173060 LBFGS step = 0.000036598 Function value and RMS = -7.8069173060 0.0007179286 after 6 LBFGS steps Eigenvalue % change = 0.000031893 Proposed step size: 0.000010671 D,D2,D3,E+,E-,E = -7.75699 -7.80692 -7.70705 -10088.736679429188 -10088.736679469235 -10088.736675570719 Predicted gradient component = 0.0000200234 New energy: -7.8069177095 LBFGS step = 0.000010671 Function value and RMS = -7.8069177095 0.0005393003 after 7 LBFGS steps Eigenvalue % change = 0.000005169 Proposed step size: 0.000062204 D,D2,D3,E+,E-,E = -7.75792 -7.80692 -7.70892 -10088.736679413356 -10088.736679485999 -10088.736675570719 Predicted gradient component = 0.0000363216 New energy: -7.8069189218 LBFGS step = 0.000062204 Function value and RMS = -7.8069189218 0.0007538659 after 8 LBFGS steps Eigenvalue % change = 0.000015528 Proposed step size: 0.000057763 D,D2,D3,E+,E-,E = -7.74581 -7.80692 -7.68470 -10088.736679421738 -10088.736679465510 -10088.736675570719 Predicted gradient component = 0.0000218861 New energy: -7.8069198899 LBFGS step = 0.000057763 Function value and RMS = -7.8069198899 0.0008358917 after 9 LBFGS steps Eigenvalue % change = 0.000012400 Proposed step size: 0.000176103 D,D2,D3,E+,E-,E = -7.75792 -7.80692 -7.70891 -10088.736679416150 -10088.736679483205 -10088.736675570719 Predicted gradient component = 0.0000335276 New energy: -7.8069214804 LBFGS step = 0.000176103 Function value and RMS = -7.8069214804 0.0013313433 after 10 LBFGS steps Eigenvalue % change = 0.000020373 Proposed step size: 0.000119634 D,D2,D3,E+,E-,E = -7.74860 -7.80692 -7.69029 -10088.736679424532 -10088.736679465510 -10088.736675570719 Predicted gradient component = 0.0000204891 New energy: -7.8069215286 LBFGS step = 0.000119634 Function value and RMS = -7.8069215286 0.0017492781 after 11 LBFGS steps Eigenvalue % change = 0.000000617 Proposed step size: 0.000064178 D,D2,D3,E+,E-,E = -7.77375 -7.80692 -7.74058 -10088.736679439433 -10088.736679475754 -10088.736675570719 Predicted gradient component = 0.0000181608 New energy: -7.8069226997 LBFGS step = 0.000064178 Function value and RMS = -7.8069226997 0.0003298169 after 12 LBFGS steps Eigenvalue % change = 0.000015001 Proposed step size: 0.000008102 D,D2,D3,E+,E-,E = -7.77561 -7.80692 -7.74430 -10088.736679437570 -10088.736679479480 -10088.736675570719 Predicted gradient component = 0.0000209548 New energy: -7.8069228013 LBFGS step = 0.000008102 Function value and RMS = -7.8069228013 0.0002524985 after 13 LBFGS steps Eigenvalue % change = 0.000001302 Diagonal inverse Hessian elements = 0.0003505168 Reason for termination: Convergence achieved Smallest eigenvalue converged in 13 steps value is -7.806923 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000001 -7.806923 -0.000000 0.500000 0.000132 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7366755754 0.0012182371 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0012884689 New energy: -10088.7366885310 LBFGS step = 0.001288469 Function value and RMS = -10088.7366885310 0.0015785878 after 1 LBFGS steps Proposed step size: 0.0022277153 New energy: -10088.7367021935 LBFGS step = 0.002227715 Function value and RMS = -10088.7367021935 0.0021715895 after 2 LBFGS steps Proposed step size: 0.0053252395 New energy: -10088.7367090797 LBFGS step = 0.005325239 Function value and RMS = -10088.7367090797 0.0039967991 after 3 LBFGS steps Proposed step size: 0.0003734011 New energy: -10088.7367244288 LBFGS step = 0.000373401 Function value and RMS = -10088.7367244288 0.0013524287 after 4 LBFGS steps Proposed step size: 0.0001907107 New energy: -10088.7367297346 LBFGS step = 0.000190711 Function value and RMS = -10088.7367297346 0.0013471031 after 5 LBFGS steps Proposed step size: 0.0011657085 New energy: -10088.7367393337 LBFGS step = 0.001165709 Function value and RMS = -10088.7367393337 0.0018176693 after 6 LBFGS steps Proposed step size: 0.0027909456 New energy: -10088.7367498372 LBFGS step = 0.002790946 Function value and RMS = -10088.7367498372 0.0037900279 after 7 LBFGS steps Proposed step size: 0.0020001069 New energy: -10088.7367640445 LBFGS step = 0.002000107 Function value and RMS = -10088.7367640445 0.0018860439 after 8 LBFGS steps Proposed step size: 0.0016823837 New energy: -10088.7367736557 LBFGS step = 0.001682384 Function value and RMS = -10088.7367736557 0.0014527437 after 9 LBFGS steps Proposed step size: 0.0019024179 New energy: -10088.7367832959 LBFGS step = 0.001902418 Function value and RMS = -10088.7367832959 0.0018042038 after 10 LBFGS steps Proposed step size: 0.0029862791 New energy: -10088.7367950855 LBFGS step = 0.002986279 Function value and RMS = -10088.7367950855 0.0028455093 after 11 LBFGS steps Proposed step size: 0.0026258115 New energy: -10088.7368087247 LBFGS step = 0.002625812 Function value and RMS = -10088.7368087247 0.0020735076 after 12 LBFGS steps Proposed step size: 0.0011655623 New energy: -10088.7368199797 LBFGS step = 0.001165562 Function value and RMS = -10088.7368199797 0.0015058981 after 13 LBFGS steps Proposed step size: 0.0014582728 New energy: -10088.7368297512 LBFGS step = 0.001458273 Function value and RMS = -10088.7368297512 0.0024970274 after 14 LBFGS steps Proposed step size: 0.0007356393 New energy: -10088.7368382905 LBFGS step = 0.000735639 Function value and RMS = -10088.7368382905 0.0019357373 after 15 LBFGS steps Proposed step size: 0.0012110167 New energy: -10088.7368477518 LBFGS step = 0.001211017 Function value and RMS = -10088.7368477518 0.0018754734 after 16 LBFGS steps Proposed step size: 0.0030745773 New energy: -10088.7368621696 LBFGS step = 0.003074577 Function value and RMS = -10088.7368621696 0.0019911264 after 17 LBFGS steps Proposed step size: 0.0033772202 New energy: -10088.7368663801 LBFGS step = 0.003377220 Function value and RMS = -10088.7368663801 0.0039426811 after 18 LBFGS steps Proposed step size: 0.0002902472 New energy: -10088.7368778773 LBFGS step = 0.000290247 Function value and RMS = -10088.7368778773 0.0017512032 after 19 LBFGS steps Proposed step size: 0.0006945022 New energy: -10088.7368861809 LBFGS step = 0.000694502 Function value and RMS = -10088.7368861809 0.0014334408 after 20 LBFGS steps Proposed step size: 0.0015637969 New energy: -10088.7368960083 LBFGS step = 0.001563797 Function value and RMS = -10088.7368960083 0.0018530601 after 21 LBFGS steps Proposed step size: 0.0023898196 New energy: -10088.7369096074 LBFGS step = 0.002389820 Function value and RMS = -10088.7369096074 0.0019599346 after 22 LBFGS steps Proposed step size: 0.0066201264 New energy: -10088.7368887151 LBFGS step = 0.006620126 Function value and RMS = -10088.7368887151 0.0084638270 after 23 LBFGS steps Proposed step size: 0.0012286090 New energy: -10088.7369339997 LBFGS step = 0.001228609 Function value and RMS = -10088.7369339997 0.0016528954 after 24 LBFGS steps Proposed step size: 0.0001725413 New energy: -10088.7369397813 LBFGS step = 0.000172541 Function value and RMS = -10088.7369397813 0.0012027519 after 25 LBFGS steps Proposed step size: 0.0016226510 New energy: -10088.7369510997 LBFGS step = 0.001622651 Function value and RMS = -10088.7369510997 0.0015073540 after 26 LBFGS steps Proposed step size: 0.0019800429 New energy: -10088.7369613107 LBFGS step = 0.001980043 Function value and RMS = -10088.7369613107 0.0024887869 after 27 LBFGS steps Proposed step size: 0.0032171910 New energy: -10088.7369756158 LBFGS step = 0.003217191 Function value and RMS = -10088.7369756158 0.0016656834 after 28 LBFGS steps Proposed step size: 0.0021617246 New energy: -10088.7369879307 LBFGS step = 0.002161725 Function value and RMS = -10088.7369879307 0.0015483171 after 29 LBFGS steps Proposed step size: 0.0029716474 New energy: -10088.7369958498 LBFGS step = 0.002971647 Function value and RMS = -10088.7369958498 0.0031777078 after 30 LBFGS steps Proposed step size: 0.0001156616 New energy: -10088.7370058037 LBFGS step = 0.000115662 Function value and RMS = -10088.7370058037 0.0015095140 after 31 LBFGS steps Proposed step size: 0.0001793005 New energy: -10088.7370119067 LBFGS step = 0.000179301 Function value and RMS = -10088.7370119067 0.0013858097 after 32 LBFGS steps Proposed step size: 0.0011892580 New energy: -10088.7370210392 LBFGS step = 0.001189258 Function value and RMS = -10088.7370210392 0.0016987535 after 33 LBFGS steps Proposed step size: 0.0024439581 New energy: -10088.7370303944 LBFGS step = 0.002443958 Function value and RMS = -10088.7370303944 0.0026769336 after 34 LBFGS steps Proposed step size: 0.0025137430 New energy: -10088.7370416392 LBFGS step = 0.002513743 Function value and RMS = -10088.7370416392 0.0016510467 after 35 LBFGS steps Proposed step size: 0.0019746046 New energy: -10088.7370510800 LBFGS step = 0.001974605 Function value and RMS = -10088.7370510800 0.0013266974 after 36 LBFGS steps Proposed step size: 0.0017013131 New energy: -10088.7370595513 LBFGS step = 0.001701313 Function value and RMS = -10088.7370595513 0.0020231368 after 37 LBFGS steps Proposed step size: 0.0009036862 New energy: -10088.7370670205 LBFGS step = 0.000903686 Function value and RMS = -10088.7370670205 0.0017614410 after 38 LBFGS steps Proposed step size: 0.0005926380 New energy: -10088.7370750457 LBFGS step = 0.000592638 Function value and RMS = -10088.7370750457 0.0015080936 after 39 LBFGS steps Proposed step size: 0.0018154399 New energy: -10088.7370851906 LBFGS step = 0.001815440 Function value and RMS = -10088.7370851906 0.0022054474 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008473610 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0022054 Beginning of optimization cycle 17. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.83242 -7.79772 -7.86713 -10088.737089114264 -10088.737089099362 -10088.737085190602 Predicted gradient component = -0.0000074506 Function value and RMS = -7.7977200152 0.0252193541 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.6118449715 ,factor on device: 0.6118449715 ,G norm: 1.6344009458 Proposed step size: 0.1634400946 D,D2,D3,E+,E-,E = 14.23527 14.26245 14.20808 -10088.737078231759 -10088.737077914178 -10088.737085190602 Predicted gradient component = -0.0001587905 New energy: 14.2624496828 Function increased from -7.7977200152 to 14.2624496828 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.62381 -7.58964 -7.65797 -10088.737089043483 -10088.737088961527 -10088.737085190602 Predicted gradient component = -0.0000409782 New energy: -7.5896428405 Function increased from -7.7977200152 to -7.5896428405 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.85477 -7.79711 -7.91244 -10088.737089142203 -10088.737089093775 -10088.737085190602 Predicted gradient component = -0.0000242144 New energy: -7.7971100015 LBFGS step = 0.001000000 Function value and RMS = -7.7971100015 0.0452626947 after 1 LBFGS steps Eigenvalue % change = 0.007823587 Proposed step size: 0.000630112 D,D2,D3,E+,E-,E = -7.81566 -7.79803 -7.83329 -10088.737089122646 -10088.737089074217 -10088.737085190602 Predicted gradient component = -0.0000242144 New energy: -7.7980276346 LBFGS step = 0.000630112 Function value and RMS = -7.7980276346 0.0023115776 after 2 LBFGS steps Eigenvalue % change = 0.011767502 Proposed step size: 0.000032634 D,D2,D3,E+,E-,E = -7.84453 -7.79803 -7.89103 -10088.737089114264 -10088.737089111470 -10088.737085190602 Predicted gradient component = -0.0000013970 New energy: -7.7980319300 LBFGS step = 0.000032634 Function value and RMS = -7.7980319300 0.0018108066 after 3 LBFGS steps Eigenvalue % change = 0.000055083 Proposed step size: 0.000167222 D,D2,D3,E+,E-,E = -7.85105 -7.79804 -7.90406 -10088.737089139409 -10088.737089092843 -10088.737085190602 Predicted gradient component = -0.0000232831 New energy: -7.7980407473 LBFGS step = 0.000167222 Function value and RMS = -7.7980407473 0.0021099361 after 4 LBFGS steps Eigenvalue % change = 0.000113071 Proposed step size: 0.000099319 D,D2,D3,E+,E-,E = -7.87806 -7.79804 -7.95808 -10088.737089147791 -10088.737089111470 -10088.737085190602 Predicted gradient component = -0.0000181608 New energy: -7.7980372076 LBFGS step = 0.000099319 Function value and RMS = -7.7980372076 0.0045851860 after 5 LBFGS steps Eigenvalue % change = 0.000045392 Proposed step size: 0.000061873 D,D2,D3,E+,E-,E = -7.78213 -7.79804 -7.76622 -10088.737089113332 -10088.737089050002 -10088.737085190602 Predicted gradient component = -0.0000316650 New energy: -7.7980432567 LBFGS step = 0.000061873 Function value and RMS = -7.7980432567 0.0008906892 after 6 LBFGS steps Eigenvalue % change = 0.000077573 Proposed step size: 0.000012453 D,D2,D3,E+,E-,E = -7.83335 -7.79804 -7.86866 -10088.737089135684 -10088.737089078873 -10088.737085190602 Predicted gradient component = -0.0000284053 New energy: -7.7980438294 LBFGS step = 0.000012453 Function value and RMS = -7.7980438294 0.0007221406 after 7 LBFGS steps Eigenvalue % change = 0.000007344 Proposed step size: 0.000107918 D,D2,D3,E+,E-,E = -7.83149 -7.79805 -7.86494 -10088.737089123577 -10088.737089089118 -10088.737085190602 Predicted gradient component = -0.0000172295 New energy: -7.7980465927 LBFGS step = 0.000107918 Function value and RMS = -7.7980465927 0.0009645136 after 8 LBFGS steps Eigenvalue % change = 0.000035436 Proposed step size: 0.000081302 D,D2,D3,E+,E-,E = -7.85198 -7.79805 -7.90591 -10088.737089134753 -10088.737089098431 -10088.737085190602 Predicted gradient component = -0.0000181608 New energy: -7.7980483090 LBFGS step = 0.000081302 Function value and RMS = -7.7980483090 0.0009570981 after 9 LBFGS steps Eigenvalue % change = 0.000022008 Proposed step size: 0.000206214 D,D2,D3,E+,E-,E = -7.80821 -7.79805 -7.81837 -10088.737089113332 -10088.737089076079 -10088.737085190602 Predicted gradient component = -0.0000186265 New energy: -7.7980489748 LBFGS step = 0.000206214 Function value and RMS = -7.7980489748 0.0018596717 after 10 LBFGS steps Eigenvalue % change = 0.000008538 Proposed step size: 0.000034593 D,D2,D3,E+,E-,E = -7.86502 -7.79805 -7.93199 -10088.737089141272 -10088.737089104950 -10088.737085190602 Predicted gradient component = -0.0000181608 New energy: -7.7980507380 LBFGS step = 0.000034593 Function value and RMS = -7.7980507380 0.0008885266 after 11 LBFGS steps Eigenvalue % change = 0.000022610 Proposed step size: 0.000030166 D,D2,D3,E+,E-,E = -7.80635 -7.79805 -7.81464 -10088.737089104019 -10088.737089083530 -10088.737085190602 Predicted gradient component = -0.0000102445 New energy: -7.7980510882 LBFGS step = 0.000030166 Function value and RMS = -7.7980510882 0.0003173843 after 12 LBFGS steps Eigenvalue % change = 0.000004491 Proposed step size: 0.000009720 D,D2,D3,E+,E-,E = -7.83056 -7.79805 -7.86307 -10088.737089112401 -10088.737089099362 -10088.737085190602 Predicted gradient component = -0.0000065193 New energy: -7.7980511973 LBFGS step = 0.000009720 Function value and RMS = -7.7980511973 0.0002822720 after 13 LBFGS steps Eigenvalue % change = 0.000001400 Diagonal inverse Hessian elements = 0.0005962183 Reason for termination: Convergence achieved Smallest eigenvalue converged in 13 steps value is -7.798051 overlap 1.000000 EF step uphill of magnitude 0.000001 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000004 -7.798051 -0.000001 0.500000 0.000128 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7370852139 0.0022054474 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0012881522 New energy: -10088.7370932847 LBFGS step = 0.001288152 Function value and RMS = -10088.7370932847 0.0018961552 after 1 LBFGS steps Proposed step size: 0.0011717749 New energy: -10088.7370999744 LBFGS step = 0.001171775 Function value and RMS = -10088.7370999744 0.0015992377 after 2 LBFGS steps Proposed step size: 0.0028945978 New energy: -10088.7371109426 LBFGS step = 0.002894598 Function value and RMS = -10088.7371109426 0.0021520834 after 3 LBFGS steps Proposed step size: 0.0015413380 New energy: -10088.7371179676 LBFGS step = 0.001541338 Function value and RMS = -10088.7371179676 0.0021525396 after 4 LBFGS steps Proposed step size: 0.0002754417 New energy: -10088.7371237921 LBFGS step = 0.000275442 Function value and RMS = -10088.7371237921 0.0015963431 after 5 LBFGS steps Proposed step size: 0.0011347805 New energy: -10088.7371347565 LBFGS step = 0.001134781 Function value and RMS = -10088.7371347565 0.0015127108 after 6 LBFGS steps Proposed step size: 0.0009990610 New energy: -10088.7371392017 LBFGS step = 0.000999061 Function value and RMS = -10088.7371392017 0.0020364875 after 7 LBFGS steps Proposed step size: 0.0007223296 New energy: -10088.7371440902 LBFGS step = 0.000722330 Function value and RMS = -10088.7371440902 0.0015542440 after 8 LBFGS steps Proposed step size: 0.0028067543 New energy: -10088.7371553015 LBFGS step = 0.002806754 Function value and RMS = -10088.7371553015 0.0014613039 after 9 LBFGS steps Proposed step size: 0.0012347458 New energy: -10088.7371600335 LBFGS step = 0.001234746 Function value and RMS = -10088.7371600335 0.0019231719 after 10 LBFGS steps Proposed step size: 0.0007448824 New energy: -10088.7371654641 LBFGS step = 0.000744882 Function value and RMS = -10088.7371654641 0.0015642475 after 11 LBFGS steps Proposed step size: 0.0028317937 New energy: -10088.7371783052 LBFGS step = 0.002831794 Function value and RMS = -10088.7371783052 0.0021082004 after 12 LBFGS steps Proposed step size: 0.0014180202 New energy: -10088.7371836901 LBFGS step = 0.001418020 Function value and RMS = -10088.7371836901 0.0025876875 after 13 LBFGS steps Proposed step size: 0.0000612891 New energy: -10088.7371891830 LBFGS step = 0.000061289 Function value and RMS = -10088.7371891830 0.0015009505 after 14 LBFGS steps Proposed step size: 0.0010953288 New energy: -10088.7371979617 LBFGS step = 0.001095329 Function value and RMS = -10088.7371979617 0.0012027986 after 15 LBFGS steps Proposed step size: 0.0014819572 New energy: -10088.7372042527 LBFGS step = 0.001481957 Function value and RMS = -10088.7372042527 0.0014751993 after 16 LBFGS steps Proposed step size: 0.0033360824 New energy: -10088.7372174151 LBFGS step = 0.003336082 Function value and RMS = -10088.7372174151 0.0021040015 after 17 LBFGS steps Proposed step size: 0.0048248678 New energy: -10088.7372149471 LBFGS step = 0.004824868 Function value and RMS = -10088.7372149471 0.0049243906 after 18 LBFGS steps Proposed step size: 0.0009173217 New energy: -10088.7372334655 LBFGS step = 0.000917322 Function value and RMS = -10088.7372334655 0.0012613481 after 19 LBFGS steps Proposed step size: 0.0000867328 New energy: -10088.7372374609 LBFGS step = 0.000086733 Function value and RMS = -10088.7372374609 0.0011087602 after 20 LBFGS steps Proposed step size: 0.0011209443 New energy: -10088.7372467415 LBFGS step = 0.001120944 Function value and RMS = -10088.7372467415 0.0016815620 after 21 LBFGS steps Proposed step size: 0.0027424686 New energy: -10088.7372554345 LBFGS step = 0.002742469 Function value and RMS = -10088.7372554345 0.0030920188 after 22 LBFGS steps Proposed step size: 0.0019959681 New energy: -10088.7372661335 LBFGS step = 0.001995968 Function value and RMS = -10088.7372661335 0.0017213094 after 23 LBFGS steps Proposed step size: 0.0024450335 New energy: -10088.7372753387 LBFGS step = 0.002445034 Function value and RMS = -10088.7372753387 0.0012999895 after 24 LBFGS steps Proposed step size: 0.0021095965 New energy: -10088.7372828051 LBFGS step = 0.002109597 Function value and RMS = -10088.7372828051 0.0016181924 after 25 LBFGS steps Proposed step size: 0.0030735480 New energy: -10088.7372908490 LBFGS step = 0.003073548 Function value and RMS = -10088.7372908490 0.0025337887 after 26 LBFGS steps Proposed step size: 0.0012651611 New energy: -10088.7372995401 LBFGS step = 0.001265161 Function value and RMS = -10088.7372995401 0.0014899106 after 27 LBFGS steps Proposed step size: 0.0006566261 New energy: -10088.7373068715 LBFGS step = 0.000656626 Function value and RMS = -10088.7373068715 0.0012868186 after 28 LBFGS steps Proposed step size: 0.0009620362 New energy: -10088.7373140845 LBFGS step = 0.000962036 Function value and RMS = -10088.7373140845 0.0016643541 after 29 LBFGS steps Proposed step size: 0.0019790926 New energy: -10088.7373214057 LBFGS step = 0.001979093 Function value and RMS = -10088.7373214057 0.0021041698 after 30 LBFGS steps Proposed step size: 0.0011759003 New energy: -10088.7373281335 LBFGS step = 0.001175900 Function value and RMS = -10088.7373281335 0.0013666376 after 31 LBFGS steps Proposed step size: 0.0015212977 New energy: -10088.7373349797 LBFGS step = 0.001521298 Function value and RMS = -10088.7373349797 0.0012925387 after 32 LBFGS steps Proposed step size: 0.0016000496 New energy: -10088.7373415232 LBFGS step = 0.001600050 Function value and RMS = -10088.7373415232 0.0016642476 after 33 LBFGS steps Proposed step size: 0.0026436872 New energy: -10088.7373517035 LBFGS step = 0.002643687 Function value and RMS = -10088.7373517035 0.0019498545 after 34 LBFGS steps Proposed step size: 0.0022096917 New energy: -10088.7373598954 LBFGS step = 0.002209692 Function value and RMS = -10088.7373598954 0.0021898807 after 35 LBFGS steps Proposed step size: 0.0007864660 New energy: -10088.7373676887 LBFGS step = 0.000786466 Function value and RMS = -10088.7373676887 0.0013987333 after 36 LBFGS steps Proposed step size: 0.0008728577 New energy: -10088.7373762783 LBFGS step = 0.000872858 Function value and RMS = -10088.7373762783 0.0015190273 after 37 LBFGS steps Proposed step size: 0.0018454975 New energy: -10088.7373847356 LBFGS step = 0.001845498 Function value and RMS = -10088.7373847356 0.0021903649 after 38 LBFGS steps Proposed step size: 0.0029330833 New energy: -10088.7373952391 LBFGS step = 0.002933083 Function value and RMS = -10088.7373952391 0.0017590467 after 39 LBFGS steps Proposed step size: 0.0023245805 New energy: -10088.7374039358 LBFGS step = 0.002324580 Function value and RMS = -10088.7374039358 0.0014379678 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007245471 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0014380 Beginning of optimization cycle 18. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82590 -7.79923 -7.85258 -10088.737407864071 -10088.737407833338 -10088.737403935753 Predicted gradient component = -0.0000153668 Function value and RMS = -7.7992314090 0.0204972107 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.7528016985 ,factor on device: 0.7528016985 ,G norm: 1.3283710730 Proposed step size: 0.1328371073 D,D2,D3,E+,E-,E = 14.12071 14.23479 14.00664 -10088.737397276796 -10088.737396473996 -10088.737403935753 Predicted gradient component = -0.0004014000 New energy: 14.2347893296 Function increased from -7.7992314090 to 14.2347893296 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.64616 -7.58866 -7.70365 -10088.737407824956 -10088.737407692708 -10088.737403935753 Predicted gradient component = -0.0000661239 New energy: -7.5886641575 Function increased from -7.7992314090 to -7.5886641575 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.84360 -7.79832 -7.88888 -10088.737407872453 -10088.737407842651 -10088.737403935753 Predicted gradient component = -0.0000149012 New energy: -7.7983210732 Function increased from -7.7992314090 to -7.7983210732 - reducing step size to 0.0001000000 Warning: a step size cannot be found where the maximum allowed function increase is not exceeded Function value and RMS = -7.7983210732 0.0497802312 after 1 LBFGS steps Eigenvalue % change = 0.011673485 Proposed step size: 0.000069770 D,D2,D3,E+,E-,E = -7.83149 -7.79853 -7.86445 -10088.737407857552 -10088.737407845445 -10088.737403935753 Predicted gradient component = -0.0000060536 New energy: -7.7985324321 LBFGS step = 0.000069770 Function value and RMS = -7.7985324321 0.0448404362 after 2 LBFGS steps Eigenvalue % change = 0.002710239 Proposed step size: 0.000627467 D,D2,D3,E+,E-,E = -7.81938 -7.79944 -7.83933 -10088.737407850102 -10088.737407840788 -10088.737403935753 Predicted gradient component = -0.0000046566 New energy: -7.7994389002 LBFGS step = 0.000627467 Function value and RMS = -7.7994389002 0.0015414369 after 3 LBFGS steps Eigenvalue % change = 0.011622222 Proposed step size: 0.000021859 D,D2,D3,E+,E-,E = -7.83056 -7.79944 -7.86168 -10088.737407851964 -10088.737407850102 -10088.737403935753 Predicted gradient component = -0.0000009313 New energy: -7.7994408637 LBFGS step = 0.000021859 Function value and RMS = -7.7994408637 0.0012673805 after 4 LBFGS steps Eigenvalue % change = 0.000025175 Proposed step size: 0.000136545 D,D2,D3,E+,E-,E = -7.86223 -7.79945 -7.92500 -10088.737407860346 -10088.737407873385 -10088.737403935753 Predicted gradient component = 0.0000065193 New energy: -7.7994455443 LBFGS step = 0.000136545 Function value and RMS = -7.7994455443 0.0016871127 after 5 LBFGS steps Eigenvalue % change = 0.000060012 Proposed step size: 0.000079443 D,D2,D3,E+,E-,E = -7.81659 -7.79944 -7.83374 -10088.737407851033 -10088.737407837063 -10088.737403935753 Predicted gradient component = -0.0000069849 New energy: -7.7994423811 LBFGS step = 0.000079443 Function value and RMS = -7.7994423811 0.0038518306 after 6 LBFGS steps Eigenvalue % change = 0.000040557 Proposed step size: 0.000057829 D,D2,D3,E+,E-,E = -7.82032 -7.79945 -7.84118 -10088.737407836132 -10088.737407855690 -10088.737403935753 Predicted gradient component = 0.0000097789 New energy: -7.7994468637 LBFGS step = 0.000057829 Function value and RMS = -7.7994468637 0.0005879140 after 7 LBFGS steps Eigenvalue % change = 0.000057473 Proposed step size: 0.000008279 D,D2,D3,E+,E-,E = -7.84360 -7.79945 -7.88775 -10088.737407848239 -10088.737407866865 -10088.737403935753 Predicted gradient component = 0.0000093132 New energy: -7.7994471335 LBFGS step = 0.000008279 Function value and RMS = -7.7994471335 0.0005112715 after 8 LBFGS steps Eigenvalue % change = 0.000003460 Proposed step size: 0.000127659 D,D2,D3,E+,E-,E = -7.84080 -7.79945 -7.88216 -10088.737407877110 -10088.737407835200 -10088.737403935753 Predicted gradient component = -0.0000209548 New energy: -7.7994493524 LBFGS step = 0.000127659 Function value and RMS = -7.7994493524 0.0007585797 after 9 LBFGS steps Eigenvalue % change = 0.000028450 Proposed step size: 0.000078935 D,D2,D3,E+,E-,E = -7.88458 -7.79945 -7.96970 -10088.737407890148 -10088.737407865934 -10088.737403935753 Predicted gradient component = -0.0000121072 New energy: -7.7994503122 LBFGS step = 0.000078935 Function value and RMS = -7.7994503122 0.0006872655 after 10 LBFGS steps Eigenvalue % change = 0.000012306 Proposed step size: 0.000117153 D,D2,D3,E+,E-,E = -7.84546 -7.79945 -7.89147 -10088.737407869659 -10088.737407847308 -10088.737403935753 Predicted gradient component = -0.0000111759 New energy: -7.7994505123 LBFGS step = 0.000117153 Function value and RMS = -7.7994505123 0.0012340730 after 11 LBFGS steps Eigenvalue % change = 0.000002564 Proposed step size: 0.000019038 D,D2,D3,E+,E-,E = -7.85757 -7.79945 -7.91569 -10088.737407881767 -10088.737407847308 -10088.737403935753 Predicted gradient component = -0.0000172295 New energy: -7.7994510660 LBFGS step = 0.000019038 Function value and RMS = -7.7994510660 0.0003740343 after 12 LBFGS steps Eigenvalue % change = 0.000007100 Proposed step size: 0.000017324 D,D2,D3,E+,E-,E = -7.85105 -7.79945 -7.90265 -10088.737407870591 -10088.737407851964 -10088.737403935753 Predicted gradient component = -0.0000093132 New energy: -7.7994511533 LBFGS step = 0.000017324 Function value and RMS = -7.7994511533 0.0002109954 after 13 LBFGS steps Eigenvalue % change = 0.000001119 Diagonal inverse Hessian elements = 0.0003410700 Reason for termination: Convergence achieved Smallest eigenvalue converged in 13 steps value is -7.799451 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000003 -7.799451 -0.000000 0.500000 0.000117 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7374039339 0.0014379678 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0029545072 New energy: -10088.7374125747 LBFGS step = 0.002954507 Function value and RMS = -10088.7374125747 0.0017870118 after 1 LBFGS steps Proposed step size: 0.0013190598 New energy: -10088.7374197785 LBFGS step = 0.001319060 Function value and RMS = -10088.7374197785 0.0017497870 after 2 LBFGS steps Proposed step size: 0.0015065256 New energy: -10088.7374291848 LBFGS step = 0.001506526 Function value and RMS = -10088.7374291848 0.0015216340 after 3 LBFGS steps Proposed step size: 0.0025350253 New energy: -10088.7374382326 LBFGS step = 0.002535025 Function value and RMS = -10088.7374382326 0.0024197570 after 4 LBFGS steps Proposed step size: 0.0015660656 New energy: -10088.7374466024 LBFGS step = 0.001566066 Function value and RMS = -10088.7374466024 0.0015870367 after 5 LBFGS steps Proposed step size: 0.0011060555 New energy: -10088.7374531003 LBFGS step = 0.001106055 Function value and RMS = -10088.7374531003 0.0013917120 after 6 LBFGS steps Proposed step size: 0.0020582517 New energy: -10088.7374611180 LBFGS step = 0.002058252 Function value and RMS = -10088.7374611180 0.0015069949 after 7 LBFGS steps Proposed step size: 0.0027579548 New energy: -10088.7374642016 LBFGS step = 0.002757955 Function value and RMS = -10088.7374642016 0.0033805562 after 8 LBFGS steps Proposed step size: 0.0000998190 New energy: -10088.7374724355 LBFGS step = 0.000099819 Function value and RMS = -10088.7374724355 0.0014215050 after 9 LBFGS steps Proposed step size: 0.0004960143 New energy: -10088.7374777338 LBFGS step = 0.000496014 Function value and RMS = -10088.7374777338 0.0011108169 after 10 LBFGS steps Proposed step size: 0.0011047529 New energy: -10088.7374835508 LBFGS step = 0.001104753 Function value and RMS = -10088.7374835508 0.0014191912 after 11 LBFGS steps Proposed step size: 0.0020026601 New energy: -10088.7374931350 LBFGS step = 0.002002660 Function value and RMS = -10088.7374931350 0.0015730863 after 12 LBFGS steps Proposed step size: 0.0050740950 New energy: -10088.7374773053 LBFGS step = 0.005074095 Function value and RMS = -10088.7374773053 0.0069856946 after 13 LBFGS steps Proposed step size: 0.0013934569 New energy: -10088.7375056352 LBFGS step = 0.001393457 Function value and RMS = -10088.7375056352 0.0012318545 after 14 LBFGS steps Proposed step size: 0.0000933754 New energy: -10088.7375083975 LBFGS step = 0.000093375 Function value and RMS = -10088.7375083975 0.0009591735 after 15 LBFGS steps Proposed step size: 0.0012725272 New energy: -10088.7375163808 LBFGS step = 0.001272527 Function value and RMS = -10088.7375163808 0.0013231262 after 16 LBFGS steps Proposed step size: 0.0017495471 New energy: -10088.7375246910 LBFGS step = 0.001749547 Function value and RMS = -10088.7375246910 0.0016535726 after 17 LBFGS steps Proposed step size: 0.0054976024 New energy: -10088.7375219008 LBFGS step = 0.005497602 Function value and RMS = -10088.7375219008 0.0050800104 after 18 LBFGS steps Proposed step size: 0.0009621400 New energy: -10088.7375398222 LBFGS step = 0.000962140 Function value and RMS = -10088.7375398222 0.0012224895 after 19 LBFGS steps Proposed step size: 0.0001024422 New energy: -10088.7375431284 LBFGS step = 0.000102442 Function value and RMS = -10088.7375431284 0.0010018581 after 20 LBFGS steps Proposed step size: 0.0011694122 New energy: -10088.7375497790 LBFGS step = 0.001169412 Function value and RMS = -10088.7375497790 0.0013431802 after 21 LBFGS steps Proposed step size: 0.0019164683 New energy: -10088.7375580948 LBFGS step = 0.001916468 Function value and RMS = -10088.7375580948 0.0017566582 after 22 LBFGS steps Proposed step size: 0.0048555881 New energy: -10088.7375615295 LBFGS step = 0.004855588 Function value and RMS = -10088.7375615295 0.0035129929 after 23 LBFGS steps Proposed step size: 0.0002392736 New energy: -10088.7375723347 LBFGS step = 0.000239274 Function value and RMS = -10088.7375723347 0.0011391357 after 24 LBFGS steps Proposed step size: 0.0001656149 New energy: -10088.7375760665 LBFGS step = 0.000165615 Function value and RMS = -10088.7375760665 0.0010497554 after 25 LBFGS steps Proposed step size: 0.0010385213 New energy: -10088.7375814579 LBFGS step = 0.001038521 Function value and RMS = -10088.7375814579 0.0013776950 after 26 LBFGS steps Proposed step size: 0.0020285870 New energy: -10088.7375892513 LBFGS step = 0.002028587 Function value and RMS = -10088.7375892513 0.0022192301 after 27 LBFGS steps Proposed step size: 0.0031583552 New energy: -10088.7375978706 LBFGS step = 0.003158355 Function value and RMS = -10088.7375978706 0.0016138189 after 28 LBFGS steps Proposed step size: 0.0014958230 New energy: -10088.7376047149 LBFGS step = 0.001495823 Function value and RMS = -10088.7376047149 0.0012034977 after 29 LBFGS steps Proposed step size: 0.0022269887 New energy: -10088.7376130987 LBFGS step = 0.002226989 Function value and RMS = -10088.7376130987 0.0019226773 after 30 LBFGS steps Proposed step size: 0.0013148926 New energy: -10088.7376194261 LBFGS step = 0.001314893 Function value and RMS = -10088.7376194261 0.0019009018 after 31 LBFGS steps Proposed step size: 0.0013519146 New energy: -10088.7376268432 LBFGS step = 0.001351915 Function value and RMS = -10088.7376268432 0.0016901328 after 32 LBFGS steps Proposed step size: 0.0033612748 New energy: -10088.7376375617 LBFGS step = 0.003361275 Function value and RMS = -10088.7376375617 0.0023939711 after 33 LBFGS steps Proposed step size: 0.0021989056 New energy: -10088.7376437373 LBFGS step = 0.002198906 Function value and RMS = -10088.7376437373 0.0019689181 after 34 LBFGS steps Proposed step size: 0.0000595988 New energy: -10088.7376480224 LBFGS step = 0.000059599 Function value and RMS = -10088.7376480224 0.0013001925 after 35 LBFGS steps Proposed step size: 0.0011927271 New energy: -10088.7376563558 LBFGS step = 0.001192727 Function value and RMS = -10088.7376563558 0.0011768455 after 36 LBFGS steps Proposed step size: 0.0016091220 New energy: -10088.7376617733 LBFGS step = 0.001609122 Function value and RMS = -10088.7376617733 0.0015205671 after 37 LBFGS steps Proposed step size: 0.0039167954 New energy: -10088.7376705529 LBFGS step = 0.003916795 Function value and RMS = -10088.7376705529 0.0022372365 after 38 LBFGS steps Proposed step size: 0.0019395367 New energy: -10088.7376794340 LBFGS step = 0.001939537 Function value and RMS = -10088.7376794340 0.0014434755 after 39 LBFGS steps Proposed step size: 0.0012811708 New energy: -10088.7376869423 LBFGS step = 0.001281171 Function value and RMS = -10088.7376869423 0.0014551122 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009730715 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0014551 Beginning of optimization cycle 19. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.71508 -7.80022 -7.62993 -10088.737690780312 -10088.737690819427 -10088.737686942331 Predicted gradient component = 0.0000195578 Function value and RMS = -7.8002200796 0.0288944520 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.5340241440 ,factor on device: 0.5340241440 ,G norm: 1.8725745103 Proposed step size: 0.1872574510 D,D2,D3,E+,E-,E = 13.84318 13.83120 13.85515 -10088.737680234015 -10088.737679807469 -10088.737686942331 Predicted gradient component = -0.0002132729 New energy: 13.8312048545 Function increased from -7.8002200796 to 13.8312048545 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.52788 -7.59862 -7.45714 -10088.737690699287 -10088.737690713257 -10088.737686942331 Predicted gradient component = 0.0000069849 New energy: -7.5986160082 Function increased from -7.8002200796 to -7.5986160082 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.71694 -7.79989 -7.63399 -10088.737690773793 -10088.737690827809 -10088.737686942331 Predicted gradient component = 0.0000270084 New energy: -7.7998891384 LBFGS step = 0.001000000 Function value and RMS = -7.7998891384 0.0410356431 after 1 LBFGS steps Eigenvalue % change = 0.004242896 Proposed step size: 0.000566359 D,D2,D3,E+,E-,E = -7.73091 -7.80064 -7.66118 -10088.737690788694 -10088.737690826878 -10088.737686942331 Predicted gradient component = 0.0000190921 New energy: -7.8006382057 LBFGS step = 0.000566359 Function value and RMS = -7.8006382057 0.0033952891 after 2 LBFGS steps Eigenvalue % change = 0.009602641 Proposed step size: 0.000048627 D,D2,D3,E+,E-,E = -7.73277 -7.80065 -7.66490 -10088.737690775655 -10088.737690841779 -10088.737686942331 Predicted gradient component = 0.0000330620 New energy: -7.8006475840 LBFGS step = 0.000048627 Function value and RMS = -7.8006475840 0.0026293770 after 3 LBFGS steps Eigenvalue % change = 0.000120225 Proposed step size: 0.000224852 D,D2,D3,E+,E-,E = -7.74488 -7.80067 -7.68909 -10088.737690772861 -10088.737690856680 -10088.737686942331 Predicted gradient component = 0.0000419095 New energy: -7.8006661408 LBFGS step = 0.000224852 Function value and RMS = -7.8006661408 0.0020525503 after 4 LBFGS steps Eigenvalue % change = 0.000237887 Proposed step size: 0.000128078 D,D2,D3,E+,E-,E = -7.65081 -7.80066 -7.50097 -10088.737690740265 -10088.737690795213 -10088.737686942331 Predicted gradient component = 0.0000274740 New energy: -7.8006570003 LBFGS step = 0.000128078 Function value and RMS = -7.8006570003 0.0064951009 after 5 LBFGS steps Eigenvalue % change = 0.000117175 Proposed step size: 0.000080119 D,D2,D3,E+,E-,E = -7.72718 -7.80067 -7.65370 -10088.737690758891 -10088.737690852955 -10088.737686942331 Predicted gradient component = 0.0000470318 New energy: -7.8006693474 LBFGS step = 0.000080119 Function value and RMS = -7.8006693474 0.0010630512 after 6 LBFGS steps Eigenvalue % change = 0.000158282 Proposed step size: 0.000014918 D,D2,D3,E+,E-,E = -7.70576 -7.80067 -7.61086 -10088.737690751441 -10088.737690838985 -10088.737686942331 Predicted gradient component = 0.0000437722 New energy: -7.8006701453 LBFGS step = 0.000014918 Function value and RMS = -7.8006701453 0.0008678643 after 7 LBFGS steps Eigenvalue % change = 0.000010228 Proposed step size: 0.000135092 D,D2,D3,E+,E-,E = -7.71880 -7.80067 -7.63693 -10088.737690783106 -10088.737690820359 -10088.737686942331 Predicted gradient component = 0.0000186265 New energy: -7.8006741699 LBFGS step = 0.000135092 Function value and RMS = -7.8006741699 0.0010992086 after 8 LBFGS steps Eigenvalue % change = 0.000051593 Proposed step size: 0.000094095 D,D2,D3,E+,E-,E = -7.68900 -7.80068 -7.57732 -10088.737690770999 -10088.737690802664 -10088.737686942331 Predicted gradient component = 0.0000158325 New energy: -7.8006764571 LBFGS step = 0.000094095 Function value and RMS = -7.8006764571 0.0010619065 after 9 LBFGS steps Eigenvalue % change = 0.000029321 Proposed step size: 0.000230208 D,D2,D3,E+,E-,E = -7.67689 -7.80067 -7.55311 -10088.737690770067 -10088.737690791488 -10088.737686942331 Predicted gradient component = 0.0000107102 New energy: -7.8006740883 LBFGS step = 0.000230208 Function value and RMS = -7.8006740883 0.0039186513 after 10 LBFGS steps Eigenvalue % change = 0.000030366 Proposed step size: 0.000072403 D,D2,D3,E+,E-,E = -7.74208 -7.80068 -7.68349 -10088.737690808252 -10088.737690818496 -10088.737686942331 Predicted gradient component = 0.0000051223 New energy: -7.8006789719 LBFGS step = 0.000072403 Function value and RMS = -7.8006789719 0.0005579912 after 11 LBFGS steps Eigenvalue % change = 0.000062605 Proposed step size: 0.000013361 D,D2,D3,E+,E-,E = -7.73929 -7.80068 -7.67790 -10088.737690796144 -10088.737690827809 -10088.737686942331 Predicted gradient component = 0.0000158325 New energy: -7.8006792514 LBFGS step = 0.000013361 Function value and RMS = -7.8006792514 0.0004714143 after 12 LBFGS steps Eigenvalue % change = 0.000003583 Proposed step size: 0.000076390 D,D2,D3,E+,E-,E = -7.68807 -7.80068 -7.57546 -10088.737690791488 -10088.737690781243 -10088.737686942331 Predicted gradient component = -0.0000051223 New energy: -7.8006802104 LBFGS step = 0.000076390 Function value and RMS = -7.8006802104 0.0006226067 after 13 LBFGS steps Eigenvalue % change = 0.000012294 Proposed step size: 0.000055751 D,D2,D3,E+,E-,E = -7.72532 -7.80068 -7.64996 -10088.737690782174 -10088.737690827809 -10088.737686942331 Predicted gradient component = 0.0000228174 New energy: -7.8006802327 LBFGS step = 0.000055751 Function value and RMS = -7.8006802327 0.0011777272 after 14 LBFGS steps Eigenvalue % change = 0.000000286 Proposed step size: 0.000014817 D,D2,D3,E+,E-,E = -7.70576 -7.80068 -7.61085 -10088.737690800801 -10088.737690789625 -10088.737686942331 Predicted gradient component = -0.0000055879 New energy: -7.8006807455 LBFGS step = 0.000014817 Function value and RMS = -7.8006807455 0.0003242151 after 15 LBFGS steps Eigenvalue % change = 0.000006574 Proposed step size: 0.000012607 D,D2,D3,E+,E-,E = -7.67969 -7.80068 -7.55869 -10088.737690764479 -10088.737690799870 -10088.737686942331 Predicted gradient component = 0.0000176951 New energy: -7.8006808708 LBFGS step = 0.000012607 Function value and RMS = -7.8006808708 0.0002333228 after 16 LBFGS steps Eigenvalue % change = 0.000001606 Diagonal inverse Hessian elements = 0.0003628070 Reason for termination: Convergence achieved Smallest eigenvalue converged in 16 steps value is -7.800681 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.800681 0.000000 0.500000 0.000160 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7376869544 0.0014551122 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0016249513 New energy: -10088.7376949433 LBFGS step = 0.001624951 Function value and RMS = -10088.7376949433 0.0019896540 after 1 LBFGS steps Proposed step size: 0.0022101912 New energy: -10088.7377026435 LBFGS step = 0.002210191 Function value and RMS = -10088.7377026435 0.0020032799 after 2 LBFGS steps Proposed step size: 0.0008669897 New energy: -10088.7377094822 LBFGS step = 0.000866990 Function value and RMS = -10088.7377094822 0.0013375192 after 3 LBFGS steps Proposed step size: 0.0021074029 New energy: -10088.7377190134 LBFGS step = 0.002107403 Function value and RMS = -10088.7377190134 0.0014998354 after 4 LBFGS steps Proposed step size: 0.0018518957 New energy: -10088.7377250986 LBFGS step = 0.001851896 Function value and RMS = -10088.7377250986 0.0019374545 after 5 LBFGS steps Proposed step size: 0.0023699441 New energy: -10088.7377336631 LBFGS step = 0.002369944 Function value and RMS = -10088.7377336631 0.0015189890 after 6 LBFGS steps Proposed step size: 0.0032760645 New energy: -10088.7377408575 LBFGS step = 0.003276065 Function value and RMS = -10088.7377408575 0.0027583168 after 7 LBFGS steps Proposed step size: 0.0008039462 New energy: -10088.7377488995 LBFGS step = 0.000803946 Function value and RMS = -10088.7377488995 0.0013643187 after 8 LBFGS steps Proposed step size: 0.0001844567 New energy: -10088.7377536763 LBFGS step = 0.000184457 Function value and RMS = -10088.7377536763 0.0012753827 after 9 LBFGS steps Proposed step size: 0.0013646787 New energy: -10088.7377622211 LBFGS step = 0.001364679 Function value and RMS = -10088.7377622211 0.0014210034 after 10 LBFGS steps Proposed step size: 0.0029847241 New energy: -10088.7377652340 LBFGS step = 0.002984724 Function value and RMS = -10088.7377652340 0.0035974519 after 11 LBFGS steps Proposed step size: 0.0008064710 New energy: -10088.7377744298 LBFGS step = 0.000806471 Function value and RMS = -10088.7377744298 0.0014552006 after 12 LBFGS steps Proposed step size: 0.0012992239 New energy: -10088.7377797039 LBFGS step = 0.001299224 Function value and RMS = -10088.7377797039 0.0010595096 after 13 LBFGS steps Proposed step size: 0.0019683969 New energy: -10088.7377854036 LBFGS step = 0.001968397 Function value and RMS = -10088.7377854036 0.0013354482 after 14 LBFGS steps Proposed step size: 0.0022680291 New energy: -10088.7377937883 LBFGS step = 0.002268029 Function value and RMS = -10088.7377937883 0.0014688192 after 15 LBFGS steps Proposed step size: 0.0054232835 New energy: -10088.7377801100 LBFGS step = 0.005423284 Function value and RMS = -10088.7377801100 0.0066298191 after 16 LBFGS steps Proposed step size: 0.0015117229 New energy: -10088.7378072962 LBFGS step = 0.001511723 Function value and RMS = -10088.7378072962 0.0011624965 after 17 LBFGS steps Proposed step size: 0.0002236946 New energy: -10088.7378100380 LBFGS step = 0.000223695 Function value and RMS = -10088.7378100380 0.0008796750 after 18 LBFGS steps Proposed step size: 0.0007167385 New energy: -10088.7378159286 LBFGS step = 0.000716738 Function value and RMS = -10088.7378159286 0.0010723135 after 19 LBFGS steps Proposed step size: 0.0017614335 New energy: -10088.7378211962 LBFGS step = 0.001761434 Function value and RMS = -10088.7378211962 0.0019797842 after 20 LBFGS steps Proposed step size: 0.0021817966 New energy: -10088.7378279557 LBFGS step = 0.002181797 Function value and RMS = -10088.7378279557 0.0011777544 after 21 LBFGS steps Proposed step size: 0.0018203322 New energy: -10088.7378333360 LBFGS step = 0.001820332 Function value and RMS = -10088.7378333360 0.0009697231 after 22 LBFGS steps Proposed step size: 0.0029303128 New energy: -10088.7378383279 LBFGS step = 0.002930313 Function value and RMS = -10088.7378383279 0.0018949216 after 23 LBFGS steps Proposed step size: 0.0009461524 New energy: -10088.7378433282 LBFGS step = 0.000946152 Function value and RMS = -10088.7378433282 0.0012837703 after 24 LBFGS steps Proposed step size: 0.0006377295 New energy: -10088.7378482809 LBFGS step = 0.000637729 Function value and RMS = -10088.7378482809 0.0012025887 after 25 LBFGS steps Proposed step size: 0.0016168778 New energy: -10088.7378553413 LBFGS step = 0.001616878 Function value and RMS = -10088.7378553413 0.0015288070 after 26 LBFGS steps Proposed step size: 0.0023834900 New energy: -10088.7378596263 LBFGS step = 0.002383490 Function value and RMS = -10088.7378596263 0.0024431766 after 27 LBFGS steps Proposed step size: 0.0007325358 New energy: -10088.7378654694 LBFGS step = 0.000732536 Function value and RMS = -10088.7378654694 0.0013295739 after 28 LBFGS steps Proposed step size: 0.0019001178 New energy: -10088.7378726043 LBFGS step = 0.001900118 Function value and RMS = -10088.7378726043 0.0012278610 after 29 LBFGS steps Proposed step size: 0.0018705448 New energy: -10088.7378780320 LBFGS step = 0.001870545 Function value and RMS = -10088.7378780320 0.0013875300 after 30 LBFGS steps Proposed step size: 0.0032836476 New energy: -10088.7378853988 LBFGS step = 0.003283648 Function value and RMS = -10088.7378853988 0.0026547922 after 31 LBFGS steps Proposed step size: 0.0024247302 New energy: -10088.7378928000 LBFGS step = 0.002424730 Function value and RMS = -10088.7378928000 0.0010971728 after 32 LBFGS steps Proposed step size: 0.0001755542 New energy: -10088.7378961584 LBFGS step = 0.000175554 Function value and RMS = -10088.7378961584 0.0008747582 after 33 LBFGS steps Proposed step size: 0.0002663624 New energy: -10088.7379009882 LBFGS step = 0.000266362 Function value and RMS = -10088.7379009882 0.0012715346 after 34 LBFGS steps Proposed step size: 0.0014693778 New energy: -10088.7379043233 LBFGS step = 0.001469378 Function value and RMS = -10088.7379043233 0.0021503039 after 35 LBFGS steps Proposed step size: 0.0006082932 New energy: -10088.7379087619 LBFGS step = 0.000608293 Function value and RMS = -10088.7379087619 0.0012417011 after 36 LBFGS steps Proposed step size: 0.0020157131 New energy: -10088.7379147345 LBFGS step = 0.002015713 Function value and RMS = -10088.7379147345 0.0010560620 after 37 LBFGS steps Proposed step size: 0.0011449545 New energy: -10088.7379183145 LBFGS step = 0.001144954 Function value and RMS = -10088.7379183145 0.0012192913 after 38 LBFGS steps Proposed step size: 0.0031573710 New energy: -10088.7379229711 LBFGS step = 0.003157371 Function value and RMS = -10088.7379229711 0.0034500508 after 39 LBFGS steps Proposed step size: 0.0010579276 New energy: -10088.7379320720 LBFGS step = 0.001057928 Function value and RMS = -10088.7379320720 0.0011309293 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003327329 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0011309 Beginning of optimization cycle 20. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.75978 -7.80038 -7.71918 -10088.737935940735 -10088.737935963087 -10088.737932072021 Predicted gradient component = 0.0000111759 Function value and RMS = -7.8003810088 0.0045169120 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.2927293534 ,factor on device: 0.2927293534 ,G norm: 0.2927293534 Proposed step size: 0.0292729353 D,D2,D3,E+,E-,E = -7.64523 -7.68904 -7.60141 -10088.737935924903 -10088.737935864367 -10088.737932072021 Predicted gradient component = -0.0000302680 New energy: -7.6890425235 Function increased from -7.8003810088 to -7.6890425235 - reducing step size to 0.0008569047 D,D2,D3,E+,E-,E = -7.73277 -7.79949 -7.66605 -10088.737935925834 -10088.737935950980 -10088.737932072021 Predicted gradient component = 0.0000125729 New energy: -7.7994932939 Function increased from -7.8003810088 to -7.7994932939 - reducing step size to 0.0000856905 D,D2,D3,E+,E-,E = -7.78027 -7.80039 -7.76014 -10088.737935940735 -10088.737935983576 -10088.737932072021 Predicted gradient component = 0.0000214204 New energy: -7.8003946755 LBFGS step = 0.000085690 Function value and RMS = -7.8003946755 0.0020799368 after 1 LBFGS steps Eigenvalue % change = 0.000175205 Proposed step size: 0.000046542 D,D2,D3,E+,E-,E = -7.73277 -7.80040 -7.66514 -10088.737935940735 -10088.737935936078 -10088.737932072021 Predicted gradient component = -0.0000023283 New energy: -7.8003990791 LBFGS step = 0.000046542 Function value and RMS = -7.8003990791 0.0014139280 after 2 LBFGS steps Eigenvalue % change = 0.000056453 Proposed step size: 0.000099397 D,D2,D3,E+,E-,E = -7.78120 -7.80040 -7.76200 -10088.737935971469 -10088.737935953774 -10088.737932072021 Predicted gradient component = -0.0000088476 New energy: -7.8004026828 LBFGS step = 0.000099397 Function value and RMS = -7.8004026828 0.0014610698 after 3 LBFGS steps Eigenvalue % change = 0.000046200 Proposed step size: 0.000053719 D,D2,D3,E+,E-,E = -7.75792 -7.80040 -7.71543 -10088.737935959361 -10088.737935942598 -10088.737932072021 Predicted gradient component = -0.0000083819 New energy: -7.8004027981 LBFGS step = 0.000053719 Function value and RMS = -7.8004027981 0.0020204619 after 4 LBFGS steps Eigenvalue % change = 0.000001477 Proposed step size: 0.000025653 D,D2,D3,E+,E-,E = -7.76444 -7.80040 -7.72847 -10088.737935955636 -10088.737935952842 -10088.737932072021 Predicted gradient component = -0.0000013970 New energy: -7.8004040503 LBFGS step = 0.000025653 Function value and RMS = -7.8004040503 0.0005601779 after 5 LBFGS steps Eigenvalue % change = 0.000016053 Proposed step size: 0.000009335 D,D2,D3,E+,E-,E = -7.74860 -7.80040 -7.69680 -10088.737935941666 -10088.737935950980 -10088.737932072021 Predicted gradient component = 0.0000046566 New energy: -7.8004043108 LBFGS step = 0.000009335 Function value and RMS = -7.8004043108 0.0004057617 after 6 LBFGS steps Eigenvalue % change = 0.000003339 Proposed step size: 0.000035769 D,D2,D3,E+,E-,E = -7.72160 -7.80040 -7.64279 -10088.737935936078 -10088.737935929559 -10088.737932072021 Predicted gradient component = -0.0000032596 New energy: -7.8004047930 LBFGS step = 0.000035769 Function value and RMS = -7.8004047930 0.0004792101 after 7 LBFGS steps Eigenvalue % change = 0.000006182 Proposed step size: 0.000033015 D,D2,D3,E+,E-,E = -7.71601 -7.80041 -7.63161 -10088.737935939804 -10088.737935920246 -10088.737932072021 Predicted gradient component = -0.0000097789 New energy: -7.8004052293 LBFGS step = 0.000033015 Function value and RMS = -7.8004052293 0.0004506535 after 8 LBFGS steps Eigenvalue % change = 0.000005593 Proposed step size: 0.000077270 D,D2,D3,E+,E-,E = -7.77189 -7.80041 -7.74337 -10088.737935959361 -10088.737935956568 -10088.737932072021 Predicted gradient component = -0.0000013970 New energy: -7.8004050216 LBFGS step = 0.000077270 Function value and RMS = -7.8004050216 0.0014487953 after 9 LBFGS steps Eigenvalue % change = 0.000002663 Proposed step size: 0.000019123 D,D2,D3,E+,E-,E = -7.79144 -7.80041 -7.78248 -10088.737935986370 -10088.737935949117 -10088.737932072021 Predicted gradient component = -0.0000186265 New energy: -7.8004057192 LBFGS step = 0.000019123 Function value and RMS = -7.8004057192 0.0002625925 after 10 LBFGS steps Eigenvalue % change = 0.000008944 Diagonal inverse Hessian elements = 0.0001585077 Reason for termination: Convergence achieved Smallest eigenvalue converged in 10 steps value is -7.800406 overlap 1.000000 EF step uphill of magnitude 0.000001 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000005 -7.800406 -0.000001 0.500000 0.000138 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7379320664 0.0011309293 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0002955132 New energy: -10088.7379353112 LBFGS step = 0.000295513 Function value and RMS = -10088.7379353112 0.0009286748 after 1 LBFGS steps Proposed step size: 0.0003945712 New energy: -10088.7379407529 LBFGS step = 0.000394571 Function value and RMS = -10088.7379407529 0.0012090144 after 2 LBFGS steps Proposed step size: 0.0015236931 New energy: -10088.7379470728 LBFGS step = 0.001523693 Function value and RMS = -10088.7379470728 0.0018795238 after 3 LBFGS steps Proposed step size: 0.0026258627 New energy: -10088.7379542561 LBFGS step = 0.002625863 Function value and RMS = -10088.7379542561 0.0014827853 after 4 LBFGS steps Proposed step size: 0.0014264017 New energy: -10088.7379593784 LBFGS step = 0.001426402 Function value and RMS = -10088.7379593784 0.0009741886 after 5 LBFGS steps Proposed step size: 0.0019119929 New energy: -10088.7379646311 LBFGS step = 0.001911993 Function value and RMS = -10088.7379646311 0.0013321801 after 6 LBFGS steps Proposed step size: 0.0010976698 New energy: -10088.7379681934 LBFGS step = 0.001097670 Function value and RMS = -10088.7379681934 0.0014939100 after 7 LBFGS steps Proposed step size: 0.0008525730 New energy: -10088.7379729794 LBFGS step = 0.000852573 Function value and RMS = -10088.7379729794 0.0012717909 after 8 LBFGS steps Proposed step size: 0.0027679460 New energy: -10088.7379796281 LBFGS step = 0.002767946 Function value and RMS = -10088.7379796281 0.0026350381 after 9 LBFGS steps Proposed step size: 0.0009370648 New energy: -10088.7379861949 LBFGS step = 0.000937065 Function value and RMS = -10088.7379861949 0.0013697394 after 10 LBFGS steps Proposed step size: 0.0000781197 New energy: -10088.7379892776 LBFGS step = 0.000078120 Function value and RMS = -10088.7379892776 0.0010874406 after 11 LBFGS steps Proposed step size: 0.0019566529 New energy: -10088.7379978783 LBFGS step = 0.001956653 Function value and RMS = -10088.7379978783 0.0014926753 after 12 LBFGS steps Proposed step size: 0.0027911861 New energy: -10088.7380010476 LBFGS step = 0.002791186 Function value and RMS = -10088.7380010476 0.0026995057 after 13 LBFGS steps Proposed step size: 0.0003260012 New energy: -10088.7380063469 LBFGS step = 0.000326001 Function value and RMS = -10088.7380063469 0.0012980614 after 14 LBFGS steps Proposed step size: 0.0012045193 New energy: -10088.7380113387 LBFGS step = 0.001204519 Function value and RMS = -10088.7380113387 0.0009559560 after 15 LBFGS steps Proposed step size: 0.0015224362 New energy: -10088.7380161555 LBFGS step = 0.001522436 Function value and RMS = -10088.7380161555 0.0012560547 after 16 LBFGS steps Proposed step size: 0.0021853339 New energy: -10088.7380238809 LBFGS step = 0.002185334 Function value and RMS = -10088.7380238809 0.0014037678 after 17 LBFGS steps Proposed step size: 0.0051046012 New energy: -10088.7380096009 LBFGS step = 0.005104601 Function value and RMS = -10088.7380096009 0.0062148205 after 18 LBFGS steps Proposed step size: 0.0020114704 New energy: -10088.7380337184 LBFGS step = 0.002011470 Function value and RMS = -10088.7380337184 0.0010050745 after 19 LBFGS steps Proposed step size: 0.0001422796 New energy: -10088.7380357310 LBFGS step = 0.000142280 Function value and RMS = -10088.7380357310 0.0008057743 after 20 LBFGS steps Proposed step size: 0.0007468729 New energy: -10088.7380412892 LBFGS step = 0.000746873 Function value and RMS = -10088.7380412892 0.0010443020 after 21 LBFGS steps Proposed step size: 0.0015510458 New energy: -10088.7380471574 LBFGS step = 0.001551046 Function value and RMS = -10088.7380471574 0.0012980054 after 22 LBFGS steps Proposed step size: 0.0043158145 New energy: -10088.7380451718 LBFGS step = 0.004315814 Function value and RMS = -10088.7380451718 0.0040357941 after 23 LBFGS steps Proposed step size: 0.0004417805 New energy: -10088.7380568422 LBFGS step = 0.000441780 Function value and RMS = -10088.7380568422 0.0009377220 after 24 LBFGS steps Proposed step size: 0.0002171238 New energy: -10088.7380588809 LBFGS step = 0.000217124 Function value and RMS = -10088.7380588809 0.0008142420 after 25 LBFGS steps Proposed step size: 0.0011927986 New energy: -10088.7380638188 LBFGS step = 0.001192799 Function value and RMS = -10088.7380638188 0.0011147894 after 26 LBFGS steps Proposed step size: 0.0017965927 New energy: -10088.7380686859 LBFGS step = 0.001796593 Function value and RMS = -10088.7380686859 0.0019148486 after 27 LBFGS steps Proposed step size: 0.0018328943 New energy: -10088.7380742105 LBFGS step = 0.001832894 Function value and RMS = -10088.7380742105 0.0012029163 after 28 LBFGS steps Proposed step size: 0.0008880469 New energy: -10088.7380784368 LBFGS step = 0.000888047 Function value and RMS = -10088.7380784368 0.0009340392 after 29 LBFGS steps Proposed step size: 0.0014411063 New energy: -10088.7380834557 LBFGS step = 0.001441106 Function value and RMS = -10088.7380834557 0.0015061335 after 30 LBFGS steps Proposed step size: 0.0010745302 New energy: -10088.7380876280 LBFGS step = 0.001074530 Function value and RMS = -10088.7380876280 0.0014436674 after 31 LBFGS steps Proposed step size: 0.0013126112 New energy: -10088.7380927084 LBFGS step = 0.001312611 Function value and RMS = -10088.7380927084 0.0012032376 after 32 LBFGS steps Proposed step size: 0.0026630520 New energy: -10088.7380975280 LBFGS step = 0.002663052 Function value and RMS = -10088.7380975280 0.0018936560 after 33 LBFGS steps Proposed step size: 0.0009806057 New energy: -10088.7381021688 LBFGS step = 0.000980606 Function value and RMS = -10088.7381021688 0.0012036613 after 34 LBFGS steps Proposed step size: 0.0005264060 New energy: -10088.7381055206 LBFGS step = 0.000526406 Function value and RMS = -10088.7381055206 0.0011686264 after 35 LBFGS steps Proposed step size: 0.0019219175 New energy: -10088.7381122559 LBFGS step = 0.001921917 Function value and RMS = -10088.7381122559 0.0014470831 after 36 LBFGS steps Proposed step size: 0.0022959364 New energy: -10088.7381135719 LBFGS step = 0.002295936 Function value and RMS = -10088.7381135719 0.0028349749 after 37 LBFGS steps Proposed step size: 0.0001176984 New energy: -10088.7381188916 LBFGS step = 0.000117698 Function value and RMS = -10088.7381188916 0.0011381503 after 38 LBFGS steps Proposed step size: 0.0004736156 New energy: -10088.7381219771 LBFGS step = 0.000473616 Function value and RMS = -10088.7381219771 0.0008223931 after 39 LBFGS steps Proposed step size: 0.0012263191 New energy: -10088.7381258952 LBFGS step = 0.001226319 Function value and RMS = -10088.7381258952 0.0011273785 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0012593559 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0011274 Beginning of optimization cycle 21. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.97492 -7.80243 -8.14740 -10088.738129885867 -10088.738129879348 -10088.738125895150 Predicted gradient component = -0.0000032596 Function value and RMS = -7.8024269487 0.0018755883 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1215520116 ,factor on device: 0.1215520116 ,G norm: 0.1215520116 Proposed step size: 0.0121552012 D,D2,D3,E+,E-,E = -7.92835 -7.79849 -8.05820 -10088.738129858859 -10088.738129859790 -10088.738125895150 Predicted gradient component = 0.0000004657 New energy: -7.7984942088 Function increased from -7.8024269487 to -7.7984942088 - reducing step size to 0.0001477489 D,D2,D3,E+,E-,E = -7.97957 -7.80240 -8.15674 -10088.738129871897 -10088.738129897974 -10088.738125895150 Predicted gradient component = 0.0000130385 New energy: -7.8024037879 LBFGS step = 0.000147749 Function value and RMS = -7.8024037879 0.0074723804 after 1 LBFGS steps Eigenvalue % change = 0.000296843 Proposed step size: 0.000111896 D,D2,D3,E+,E-,E = -7.93952 -7.80243 -8.07662 -10088.738129875623 -10088.738129854202 -10088.738125895150 Predicted gradient component = -0.0000107102 New energy: -7.8024293140 LBFGS step = 0.000111896 Function value and RMS = -7.8024293140 0.0005156820 after 2 LBFGS steps Eigenvalue % change = 0.000327157 Proposed step size: 0.000007953 D,D2,D3,E+,E-,E = -7.96095 -7.80243 -8.11946 -10088.738129888661 -10088.738129862584 -10088.738125895150 Predicted gradient component = -0.0000130385 New energy: -7.8024295686 LBFGS step = 0.000007953 Function value and RMS = -7.8024295686 0.0004066503 after 3 LBFGS steps Eigenvalue % change = 0.000003263 Proposed step size: 0.000045619 D,D2,D3,E+,E-,E = -7.95815 -7.80243 -8.11387 -10088.738129894249 -10088.738129854202 -10088.738125895150 Predicted gradient component = -0.0000200234 New energy: -7.8024299731 LBFGS step = 0.000045619 Function value and RMS = -7.8024299731 0.0007496433 after 4 LBFGS steps Eigenvalue % change = 0.000005184 Proposed step size: 0.000021482 D,D2,D3,E+,E-,E = -7.96281 -7.80243 -8.12319 -10088.738129878417 -10088.738129874691 -10088.738125895150 Predicted gradient component = -0.0000018626 New energy: -7.8024300618 LBFGS step = 0.000021482 Function value and RMS = -7.8024300618 0.0007018689 after 5 LBFGS steps Eigenvalue % change = 0.000001136 Proposed step size: 0.000009646 D,D2,D3,E+,E-,E = -7.93580 -7.80243 -8.06917 -10088.738129862584 -10088.738129863515 -10088.738125895150 Predicted gradient component = 0.0000004657 New energy: -7.8024302452 LBFGS step = 0.000009646 Function value and RMS = -7.8024302452 0.0002836662 after 6 LBFGS steps Eigenvalue % change = 0.000002351 Diagonal inverse Hessian elements = 0.0001854946 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.802430 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000002 -7.802430 -0.000000 0.500000 0.000107 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7381259268 0.0011273785 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0016558146 New energy: -10088.7381309001 LBFGS step = 0.001655815 Function value and RMS = -10088.7381309001 0.0011849222 after 1 LBFGS steps Proposed step size: 0.0039313061 New energy: -10088.7381232334 LBFGS step = 0.003931306 Function value and RMS = -10088.7381232334 0.0052593085 after 2 LBFGS steps Proposed step size: 0.0005364850 New energy: -10088.7381394384 LBFGS step = 0.000536485 Function value and RMS = -10088.7381394384 0.0010441811 after 3 LBFGS steps Proposed step size: 0.0000832610 New energy: -10088.7381416345 LBFGS step = 0.000083261 Function value and RMS = -10088.7381416345 0.0007553424 after 4 LBFGS steps Proposed step size: 0.0010259684 New energy: -10088.7381463833 LBFGS step = 0.001025968 Function value and RMS = -10088.7381463833 0.0009977973 after 5 LBFGS steps Proposed step size: 0.0014656307 New energy: -10088.7381516052 LBFGS step = 0.001465631 Function value and RMS = -10088.7381516052 0.0011960973 after 6 LBFGS steps Proposed step size: 0.0050943702 New energy: -10088.7381463554 LBFGS step = 0.005094370 Function value and RMS = -10088.7381463554 0.0048856785 after 7 LBFGS steps Proposed step size: 0.0009034644 New energy: -10088.7381624309 LBFGS step = 0.000903464 Function value and RMS = -10088.7381624309 0.0009442734 after 8 LBFGS steps Proposed step size: 0.0000879254 New energy: -10088.7381644594 LBFGS step = 0.000087925 Function value and RMS = -10088.7381644594 0.0007887831 after 9 LBFGS steps Proposed step size: 0.0010960683 New energy: -10088.7381692696 LBFGS step = 0.001096068 Function value and RMS = -10088.7381692696 0.0009839049 after 10 LBFGS steps Proposed step size: 0.0019779438 New energy: -10088.7381743900 LBFGS step = 0.001977944 Function value and RMS = -10088.7381743900 0.0019921775 after 11 LBFGS steps Proposed step size: 0.0022197264 New energy: -10088.7381803403 LBFGS step = 0.002219726 Function value and RMS = -10088.7381803403 0.0011264435 after 12 LBFGS steps Proposed step size: 0.0012387261 New energy: -10088.7381844632 LBFGS step = 0.001238726 Function value and RMS = -10088.7381844632 0.0008758941 after 13 LBFGS steps Proposed step size: 0.0018389489 New energy: -10088.7381888395 LBFGS step = 0.001838949 Function value and RMS = -10088.7381888395 0.0015636225 after 14 LBFGS steps Proposed step size: 0.0012214724 New energy: -10088.7381929252 LBFGS step = 0.001221472 Function value and RMS = -10088.7381929252 0.0013161955 after 15 LBFGS steps Proposed step size: 0.0007531863 New energy: -10088.7381968126 LBFGS step = 0.000753186 Function value and RMS = -10088.7381968126 0.0011432817 after 16 LBFGS steps Proposed step size: 0.0024347994 New energy: -10088.7382022096 LBFGS step = 0.002434799 Function value and RMS = -10088.7382022096 0.0021371423 after 17 LBFGS steps Proposed step size: 0.0012363323 New energy: -10088.7382063605 LBFGS step = 0.001236332 Function value and RMS = -10088.7382063605 0.0013559827 after 18 LBFGS steps Proposed step size: 0.0001182874 New energy: -10088.7382088574 LBFGS step = 0.000118287 Function value and RMS = -10088.7382088574 0.0010100151 after 19 LBFGS steps Proposed step size: 0.0018007695 New energy: -10088.7382160975 LBFGS step = 0.001800770 Function value and RMS = -10088.7382160975 0.0009586255 after 20 LBFGS steps Proposed step size: 0.0019590292 New energy: -10088.7382190069 LBFGS step = 0.001959029 Function value and RMS = -10088.7382190069 0.0019005459 after 21 LBFGS steps Proposed step size: 0.0013044179 New energy: -10088.7382229576 LBFGS step = 0.001304418 Function value and RMS = -10088.7382229576 0.0012094088 after 22 LBFGS steps Proposed step size: 0.0023880807 New energy: -10088.7382289525 LBFGS step = 0.002388081 Function value and RMS = -10088.7382289525 0.0009210367 after 23 LBFGS steps Proposed step size: 0.0014699551 New energy: -10088.7382326964 LBFGS step = 0.001469955 Function value and RMS = -10088.7382326964 0.0011914096 after 24 LBFGS steps Proposed step size: 0.0023173974 New energy: -10088.7382370252 LBFGS step = 0.002317397 Function value and RMS = -10088.7382370252 0.0016542973 after 25 LBFGS steps Proposed step size: 0.0003717289 New energy: -10088.7382413205 LBFGS step = 0.000371729 Function value and RMS = -10088.7382413205 0.0009458759 after 26 LBFGS steps Proposed step size: 0.0003405123 New energy: -10088.7382448539 LBFGS step = 0.000340512 Function value and RMS = -10088.7382448539 0.0009488299 after 27 LBFGS steps Proposed step size: 0.0009487610 New energy: -10088.7382483063 LBFGS step = 0.000948761 Function value and RMS = -10088.7382483063 0.0012009416 after 28 LBFGS steps Proposed step size: 0.0022206541 New energy: -10088.7382519795 LBFGS step = 0.002220654 Function value and RMS = -10088.7382519795 0.0015500906 after 29 LBFGS steps Proposed step size: 0.0009872903 New energy: -10088.7382554691 LBFGS step = 0.000987290 Function value and RMS = -10088.7382554691 0.0009027851 after 30 LBFGS steps Proposed step size: 0.0013830574 New energy: -10088.7382592065 LBFGS step = 0.001383057 Function value and RMS = -10088.7382592065 0.0009773376 after 31 LBFGS steps Proposed step size: 0.0011044506 New energy: -10088.7382625146 LBFGS step = 0.001104451 Function value and RMS = -10088.7382625146 0.0011694759 after 32 LBFGS steps Proposed step size: 0.0029105602 New energy: -10088.7382659074 LBFGS step = 0.002910560 Function value and RMS = -10088.7382659074 0.0025046889 after 33 LBFGS steps Proposed step size: 0.0002293800 New energy: -10088.7382718027 LBFGS step = 0.000229380 Function value and RMS = -10088.7382718027 0.0009931227 after 34 LBFGS steps Proposed step size: 0.0001491187 New energy: -10088.7382747754 LBFGS step = 0.000149119 Function value and RMS = -10088.7382747754 0.0009242008 after 35 LBFGS steps Proposed step size: 0.0009358396 New energy: -10088.7382785790 LBFGS step = 0.000935840 Function value and RMS = -10088.7382785790 0.0011204244 after 36 LBFGS steps Proposed step size: 0.0022086392 New energy: -10088.7382832393 LBFGS step = 0.002208639 Function value and RMS = -10088.7382832393 0.0021712244 after 37 LBFGS steps Proposed step size: 0.0021025706 New energy: -10088.7382885944 LBFGS step = 0.002102571 Function value and RMS = -10088.7382885944 0.0010814378 after 38 LBFGS steps Proposed step size: 0.0012852731 New energy: -10088.7382921008 LBFGS step = 0.001285273 Function value and RMS = -10088.7382921008 0.0008273705 after 39 LBFGS steps Proposed step size: 0.0015332857 New energy: -10088.7382957553 LBFGS step = 0.001533286 Function value and RMS = -10088.7382957553 0.0011584811 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0010326758 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0011585 Beginning of optimization cycle 22. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.89948 -7.80565 -7.99330 -10088.738299723715 -10088.738299686462 -10088.738295755349 Predicted gradient component = -0.0000186265 Function value and RMS = -7.8056512818 0.0225208135 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.6851588650 ,factor on device: 0.6851588650 ,G norm: 1.4595155242 Proposed step size: 0.1459515524 D,D2,D3,E+,E-,E = 14.82945 14.88078 14.77812 -10088.738288167864 -10088.738288513385 -10088.738295755349 Predicted gradient component = 0.0001727603 New energy: 14.8807798004 Function increased from -7.8056512818 to 14.8807798004 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.67689 -7.58968 -7.76411 -10088.738299610093 -10088.738299577497 -10088.738295755349 Predicted gradient component = -0.0000162981 New energy: -7.5896754507 Function increased from -7.8056512818 to -7.5896754507 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.85291 -7.80480 -7.90102 -10088.738299694844 -10088.738299668767 -10088.738295755349 Predicted gradient component = -0.0000130385 New energy: -7.8048048613 Function increased from -7.8056512818 to -7.8048048613 - reducing step size to 0.0001000000 Warning: a step size cannot be found where the maximum allowed function increase is not exceeded Function value and RMS = -7.8048048613 0.0492185382 after 1 LBFGS steps Eigenvalue % change = 0.010844865 Proposed step size: 0.000068084 D,D2,D3,E+,E-,E = -7.85664 -7.80501 -7.90826 -10088.738299686462 -10088.738299680874 -10088.738295755349 Predicted gradient component = -0.0000027940 New energy: -7.8050100616 LBFGS step = 0.000068084 Function value and RMS = -7.8050100616 0.0443155115 after 2 LBFGS steps Eigenvalue % change = 0.002629085 Proposed step size: 0.000612740 D,D2,D3,E+,E-,E = -7.92556 -7.80589 -8.04522 -10088.738299726509 -10088.738299709745 -10088.738295755349 Predicted gradient component = -0.0000083819 New energy: -7.8058877951 LBFGS step = 0.000612740 Function value and RMS = -7.8058877951 0.0012277212 after 3 LBFGS steps Eigenvalue % change = 0.011244506 Proposed step size: 0.000017071 D,D2,D3,E+,E-,E = -7.88737 -7.80589 -7.96885 -10088.738299714401 -10088.738299683668 -10088.738295755349 Predicted gradient component = -0.0000153668 New energy: -7.8058890713 LBFGS step = 0.000017071 Function value and RMS = -7.8058890713 0.0010882347 after 4 LBFGS steps Eigenvalue % change = 0.000016350 Proposed step size: 0.000193601 D,D2,D3,E+,E-,E = -7.85664 -7.80589 -7.90738 -10088.738299684599 -10088.738299682736 -10088.738295755349 Predicted gradient component = -0.0000009313 New energy: -7.8058942190 LBFGS step = 0.000193601 Function value and RMS = -7.8058942190 0.0017178865 after 5 LBFGS steps Eigenvalue % change = 0.000065946 Proposed step size: 0.000101817 D,D2,D3,E+,E-,E = -7.91345 -7.80589 -8.02101 -10088.738299718127 -10088.738299706019 -10088.738295755349 Predicted gradient component = -0.0000060536 New energy: -7.8058878862 LBFGS step = 0.000101817 Function value and RMS = -7.8058878862 0.0048143285 after 6 LBFGS steps Eigenvalue % change = 0.000081129 Proposed step size: 0.000088877 D,D2,D3,E+,E-,E = -7.91904 -7.80590 -8.03218 -10088.738299739547 -10088.738299690187 -10088.738295755349 Predicted gradient component = -0.0000246800 New energy: -7.8058956684 LBFGS step = 0.000088877 Function value and RMS = -7.8058956684 0.0004148831 after 7 LBFGS steps Eigenvalue % change = 0.000099697 Proposed step size: 0.000006011 D,D2,D3,E+,E-,E = -7.89296 -7.80590 -7.98002 -10088.738299729303 -10088.738299674354 -10088.738295755349 Predicted gradient component = -0.0000274740 New energy: -7.8058957954 LBFGS step = 0.000006011 Function value and RMS = -7.8058957954 0.0003383356 after 8 LBFGS steps Eigenvalue % change = 0.000001627 Proposed step size: 0.000045516 D,D2,D3,E+,E-,E = -7.86874 -7.80590 -7.93159 -10088.738299717195 -10088.738299662247 -10088.738295755349 Predicted gradient component = -0.0000274740 New energy: -7.8058962699 LBFGS step = 0.000045516 Function value and RMS = -7.8058962699 0.0003266415 after 9 LBFGS steps Eigenvalue % change = 0.000006078 Proposed step size: 0.000028434 D,D2,D3,E+,E-,E = -7.83801 -7.80590 -7.87013 -10088.738299670629 -10088.738299678080 -10088.738295755349 Predicted gradient component = 0.0000037253 New energy: -7.8058963770 LBFGS step = 0.000028434 Function value and RMS = -7.8058963770 0.0005387025 after 10 LBFGS steps Eigenvalue % change = 0.000001372 Proposed step size: 0.000022445 D,D2,D3,E+,E-,E = -7.86129 -7.80590 -7.91669 -10088.738299702294 -10088.738299669698 -10088.738295755349 Predicted gradient component = -0.0000162981 New energy: -7.8058965546 LBFGS step = 0.000022445 Function value and RMS = -7.8058965546 0.0002718111 after 11 LBFGS steps Eigenvalue % change = 0.000002276 Diagonal inverse Hessian elements = 0.0002690224 Reason for termination: Convergence achieved Smallest eigenvalue converged in 11 steps value is -7.805897 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000001 -7.805897 -0.000000 0.500000 0.000114 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7382957749 0.0011584811 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0016002554 New energy: -10088.7382991510 LBFGS step = 0.001600255 Function value and RMS = -10088.7382991510 0.0017203326 after 1 LBFGS steps Proposed step size: 0.0006369510 New energy: -10088.7383029964 LBFGS step = 0.000636951 Function value and RMS = -10088.7383029964 0.0010877863 after 2 LBFGS steps Proposed step size: 0.0009332893 New energy: -10088.7383076064 LBFGS step = 0.000933289 Function value and RMS = -10088.7383076064 0.0009348379 after 3 LBFGS steps Proposed step size: 0.0007771660 New energy: -10088.7383103874 LBFGS step = 0.000777166 Function value and RMS = -10088.7383103874 0.0012294256 after 4 LBFGS steps Proposed step size: 0.0014679303 New energy: -10088.7383147758 LBFGS step = 0.001467930 Function value and RMS = -10088.7383147758 0.0011302438 after 5 LBFGS steps Proposed step size: 0.0030886089 New energy: -10088.7383191744 LBFGS step = 0.003088609 Function value and RMS = -10088.7383191744 0.0024781004 after 6 LBFGS steps Proposed step size: 0.0013244192 New energy: -10088.7383251768 LBFGS step = 0.001324419 Function value and RMS = -10088.7383251768 0.0009488177 after 7 LBFGS steps Proposed step size: 0.0003431613 New energy: -10088.7383278217 LBFGS step = 0.000343161 Function value and RMS = -10088.7383278217 0.0008306135 after 8 LBFGS steps Proposed step size: 0.0009997651 New energy: -10088.7383318590 LBFGS step = 0.000999765 Function value and RMS = -10088.7383318590 0.0010841008 after 9 LBFGS steps Proposed step size: 0.0026047300 New energy: -10088.7383339694 LBFGS step = 0.002604730 Function value and RMS = -10088.7383339694 0.0027125764 after 10 LBFGS steps Proposed step size: 0.0002786834 New energy: -10088.7383395303 LBFGS step = 0.000278683 Function value and RMS = -10088.7383395303 0.0011130759 after 11 LBFGS steps Proposed step size: 0.0008614123 New energy: -10088.7383430358 LBFGS step = 0.000861412 Function value and RMS = -10088.7383430358 0.0008216996 after 12 LBFGS steps Proposed step size: 0.0013514794 New energy: -10088.7383463774 LBFGS step = 0.001351479 Function value and RMS = -10088.7383463774 0.0010235957 after 13 LBFGS steps Proposed step size: 0.0021001728 New energy: -10088.7383521991 LBFGS step = 0.002100173 Function value and RMS = -10088.7383521991 0.0013312563 after 14 LBFGS steps Proposed step size: 0.0049109722 New energy: -10088.7383533502 LBFGS step = 0.004910972 Function value and RMS = -10088.7383533502 0.0030345400 after 15 LBFGS steps Proposed step size: 0.0010650369 New energy: -10088.7383612320 LBFGS step = 0.001065037 Function value and RMS = -10088.7383612320 0.0008728442 after 16 LBFGS steps Proposed step size: 0.0002901551 New energy: -10088.7383635258 LBFGS step = 0.000290155 Function value and RMS = -10088.7383635258 0.0008414047 after 17 LBFGS steps Proposed step size: 0.0006367052 New energy: -10088.7383676665 LBFGS step = 0.000636705 Function value and RMS = -10088.7383676665 0.0010939006 after 18 LBFGS steps Proposed step size: 0.0019928268 New energy: -10088.7383712763 LBFGS step = 0.001992827 Function value and RMS = -10088.7383712763 0.0024338745 after 19 LBFGS steps Proposed step size: 0.0016189780 New energy: -10088.7383768400 LBFGS step = 0.001618978 Function value and RMS = -10088.7383768400 0.0010844169 after 20 LBFGS steps Proposed step size: 0.0016067842 New energy: -10088.7383804750 LBFGS step = 0.001606784 Function value and RMS = -10088.7383804750 0.0008715683 after 21 LBFGS steps Proposed step size: 0.0019112496 New energy: -10088.7383844517 LBFGS step = 0.001911250 Function value and RMS = -10088.7383844517 0.0010920532 after 22 LBFGS steps Proposed step size: 0.0023755494 New energy: -10088.7383890860 LBFGS step = 0.002375549 Function value and RMS = -10088.7383890860 0.0017550248 after 23 LBFGS steps Proposed step size: 0.0019922181 New energy: -10088.7383944988 LBFGS step = 0.001992218 Function value and RMS = -10088.7383944988 0.0011381758 after 24 LBFGS steps Proposed step size: 0.0001996851 New energy: -10088.7383982362 LBFGS step = 0.000199685 Function value and RMS = -10088.7383982362 0.0008795662 after 25 LBFGS steps Proposed step size: 0.0005142890 New energy: -10088.7384027531 LBFGS step = 0.000514289 Function value and RMS = -10088.7384027531 0.0015436476 after 26 LBFGS steps Proposed step size: 0.0007730204 New energy: -10088.7384064365 LBFGS step = 0.000773020 Function value and RMS = -10088.7384064365 0.0012891635 after 27 LBFGS steps Proposed step size: 0.0014588425 New energy: -10088.7384103620 LBFGS step = 0.001458843 Function value and RMS = -10088.7384103620 0.0011328256 after 28 LBFGS steps Proposed step size: 0.0032376082 New energy: -10088.7384153679 LBFGS step = 0.003237608 Function value and RMS = -10088.7384153679 0.0015503516 after 29 LBFGS steps Proposed step size: 0.0020821470 New energy: -10088.7384180576 LBFGS step = 0.002082147 Function value and RMS = -10088.7384180576 0.0016022845 after 30 LBFGS steps Proposed step size: 0.0002257247 New energy: -10088.7384206122 LBFGS step = 0.000225725 Function value and RMS = -10088.7384206122 0.0009947551 after 31 LBFGS steps Proposed step size: 0.0002405175 New energy: -10088.7384250872 LBFGS step = 0.000240517 Function value and RMS = -10088.7384250872 0.0008858887 after 32 LBFGS steps Proposed step size: 0.0007142088 New energy: -10088.7384278616 LBFGS step = 0.000714209 Function value and RMS = -10088.7384278616 0.0009871041 after 33 LBFGS steps Proposed step size: 0.0021853135 New energy: -10088.7384313373 LBFGS step = 0.002185313 Function value and RMS = -10088.7384313373 0.0025053971 after 34 LBFGS steps Proposed step size: 0.0015446569 New energy: -10088.7384365043 LBFGS step = 0.001544657 Function value and RMS = -10088.7384365043 0.0008552930 after 35 LBFGS steps Proposed step size: 0.0006299656 New energy: -10088.7384387143 LBFGS step = 0.000629966 Function value and RMS = -10088.7384387143 0.0007237294 after 36 LBFGS steps Proposed step size: 0.0011899073 New energy: -10088.7384420373 LBFGS step = 0.001189907 Function value and RMS = -10088.7384420373 0.0009862040 after 37 LBFGS steps Proposed step size: 0.0018885035 New energy: -10088.7384453211 LBFGS step = 0.001888504 Function value and RMS = -10088.7384453211 0.0019490811 after 38 LBFGS steps Proposed step size: 0.0010684191 New energy: -10088.7384498930 LBFGS step = 0.001068419 Function value and RMS = -10088.7384498930 0.0010949925 after 39 LBFGS steps Proposed step size: 0.0009471191 New energy: -10088.7384540774 LBFGS step = 0.000947119 Function value and RMS = -10088.7384540774 0.0008300992 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008130058 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0008301 Beginning of optimization cycle 23. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.72811 -7.80502 -7.65121 -10088.738457939588 -10088.738457943313 -10088.738454077393 Predicted gradient component = 0.0000018626 Function value and RMS = -7.8050179428 0.0062556684 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.4054136475 ,factor on device: 0.4054136475 ,G norm: 0.4054136475 Proposed step size: 0.0405413647 D,D2,D3,E+,E-,E = -7.19447 -7.20218 -7.18676 -10088.738457689993 -10088.738457659259 -10088.738454077393 Predicted gradient component = -0.0000153668 New energy: -7.2021777178 Function increased from -7.8050179428 to -7.2021777178 - reducing step size to 0.0016436023 D,D2,D3,E+,E-,E = -7.71321 -7.79959 -7.62684 -10088.738457961008 -10088.738457906991 -10088.738454077393 Predicted gradient component = -0.0000270084 New energy: -7.7995876080 Function increased from -7.8050179428 to -7.7995876080 - reducing step size to 0.0001643602 D,D2,D3,E+,E-,E = -7.77561 -7.80502 -7.74620 -10088.738457947969 -10088.738457982428 -10088.738454077393 Predicted gradient component = 0.0000172295 New energy: -7.8050236460 LBFGS step = 0.000164360 Function value and RMS = -7.8050236460 0.0055794688 after 1 LBFGS steps Eigenvalue % change = 0.000073071 Proposed step size: 0.000073430 D,D2,D3,E+,E-,E = -7.74115 -7.80504 -7.67727 -10088.738457969390 -10088.738457926549 -10088.738454077393 Predicted gradient component = -0.0000214204 New energy: -7.8050371303 LBFGS step = 0.000073430 Function value and RMS = -7.8050371303 0.0008293064 after 2 LBFGS steps Eigenvalue % change = 0.000172764 Proposed step size: 0.000012086 D,D2,D3,E+,E-,E = -7.73929 -7.80504 -7.67354 -10088.738457929343 -10088.738457964733 -10088.738454077393 Predicted gradient component = 0.0000176951 New energy: -7.8050376999 LBFGS step = 0.000012086 Function value and RMS = -7.8050376999 0.0006659318 after 3 LBFGS steps Eigenvalue % change = 0.000007298 Proposed step size: 0.000060884 D,D2,D3,E+,E-,E = -7.73370 -7.80504 -7.66237 -10088.738457939588 -10088.738457948901 -10088.738454077393 Predicted gradient component = 0.0000046566 New energy: -7.8050390475 LBFGS step = 0.000060884 Function value and RMS = -7.8050390475 0.0005641621 after 4 LBFGS steps Eigenvalue % change = 0.000017266 Proposed step size: 0.000040216 D,D2,D3,E+,E-,E = -7.78213 -7.80504 -7.75922 -10088.738457961939 -10088.738457974978 -10088.738454077393 Predicted gradient component = 0.0000065193 New energy: -7.8050380943 LBFGS step = 0.000040216 Function value and RMS = -7.8050380943 0.0020326577 after 5 LBFGS steps Eigenvalue % change = 0.000012213 Proposed step size: 0.000025237 D,D2,D3,E+,E-,E = -7.76909 -7.80504 -7.73315 -10088.738457963802 -10088.738457960077 -10088.738454077393 Predicted gradient component = -0.0000018626 New energy: -7.8050392748 LBFGS step = 0.000025237 Function value and RMS = -7.8050392748 0.0003001007 after 6 LBFGS steps Eigenvalue % change = 0.000015125 Proposed step size: 0.000004107 D,D2,D3,E+,E-,E = -7.78772 -7.80504 -7.77040 -10088.738457988016 -10088.738457954489 -10088.738454077393 Predicted gradient component = -0.0000167638 New energy: -7.8050393388 LBFGS step = 0.000004107 Function value and RMS = -7.8050393388 0.0002440605 after 7 LBFGS steps Eigenvalue % change = 0.000000820 Diagonal inverse Hessian elements = 0.0003091143 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.805039 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000003 -7.805039 -0.000000 0.500000 0.000112 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7384540820 0.0008300992 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0010739786 New energy: -10088.7384575279 LBFGS step = 0.001073979 Function value and RMS = -10088.7384575279 0.0011052465 after 1 LBFGS steps Proposed step size: 0.0019574405 New energy: -10088.7384609487 LBFGS step = 0.001957440 Function value and RMS = -10088.7384609487 0.0017812221 after 2 LBFGS steps Proposed step size: 0.0009509538 New energy: -10088.7384652011 LBFGS step = 0.000950954 Function value and RMS = -10088.7384652011 0.0009780994 after 3 LBFGS steps Proposed step size: 0.0012049046 New energy: -10088.7384688733 LBFGS step = 0.001204905 Function value and RMS = -10088.7384688733 0.0008757459 after 4 LBFGS steps Proposed step size: 0.0010603256 New energy: -10088.7384716943 LBFGS step = 0.001060326 Function value and RMS = -10088.7384716943 0.0010363739 after 5 LBFGS steps Proposed step size: 0.0023884895 New energy: -10088.7384750033 LBFGS step = 0.002388489 Function value and RMS = -10088.7384750033 0.0016943042 after 6 LBFGS steps Proposed step size: 0.0005469987 New energy: -10088.7384786960 LBFGS step = 0.000546999 Function value and RMS = -10088.7384786960 0.0008709294 after 7 LBFGS steps Proposed step size: 0.0004352908 New energy: -10088.7384814126 LBFGS step = 0.000435291 Function value and RMS = -10088.7384814126 0.0009002668 after 8 LBFGS steps Proposed step size: 0.0008080017 New energy: -10088.7384848017 LBFGS step = 0.000808002 Function value and RMS = -10088.7384848017 0.0010828292 after 9 LBFGS steps Proposed step size: 0.0022042160 New energy: -10088.7384873442 LBFGS step = 0.002204216 Function value and RMS = -10088.7384873442 0.0025862701 after 10 LBFGS steps Proposed step size: 0.0008006785 New energy: -10088.7384927282 LBFGS step = 0.000800678 Function value and RMS = -10088.7384927282 0.0010188538 after 11 LBFGS steps Proposed step size: 0.0006959582 New energy: -10088.7384955557 LBFGS step = 0.000695958 Function value and RMS = -10088.7384955557 0.0008106819 after 12 LBFGS steps Proposed step size: 0.0011084665 New energy: -10088.7384984856 LBFGS step = 0.001108466 Function value and RMS = -10088.7384984856 0.0009669143 after 13 LBFGS steps Proposed step size: 0.0016748159 New energy: -10088.7385027464 LBFGS step = 0.001674816 Function value and RMS = -10088.7385027464 0.0013533423 after 14 LBFGS steps Proposed step size: 0.0027803086 New energy: -10088.7385068247 LBFGS step = 0.002780309 Function value and RMS = -10088.7385068247 0.0014943992 after 15 LBFGS steps Proposed step size: 0.0001545051 New energy: -10088.7385102892 LBFGS step = 0.000154505 Function value and RMS = -10088.7385102892 0.0008085923 after 16 LBFGS steps Proposed step size: 0.0001772690 New energy: -10088.7385132127 LBFGS step = 0.000177269 Function value and RMS = -10088.7385132127 0.0009162324 after 17 LBFGS steps Proposed step size: 0.0007264174 New energy: -10088.7385161566 LBFGS step = 0.000726417 Function value and RMS = -10088.7385161566 0.0011355698 after 18 LBFGS steps Proposed step size: 0.0021727294 New energy: -10088.7385204090 LBFGS step = 0.002172729 Function value and RMS = -10088.7385204090 0.0014970482 after 19 LBFGS steps Proposed step size: 0.0012229965 New energy: -10088.7385240467 LBFGS step = 0.001222997 Function value and RMS = -10088.7385240467 0.0008723755 after 20 LBFGS steps Proposed step size: 0.0011711587 New energy: -10088.7385270419 LBFGS step = 0.001171159 Function value and RMS = -10088.7385270419 0.0009300945 after 21 LBFGS steps Proposed step size: 0.0012789322 New energy: -10088.7385301683 LBFGS step = 0.001278932 Function value and RMS = -10088.7385301683 0.0011807676 after 22 LBFGS steps Proposed step size: 0.0020523575 New energy: -10088.7385338172 LBFGS step = 0.002052357 Function value and RMS = -10088.7385338172 0.0015660222 after 23 LBFGS steps Proposed step size: 0.0004954336 New energy: -10088.7385372855 LBFGS step = 0.000495434 Function value and RMS = -10088.7385372855 0.0008886441 after 24 LBFGS steps Proposed step size: 0.0003522380 New energy: -10088.7385400897 LBFGS step = 0.000352238 Function value and RMS = -10088.7385400897 0.0008757974 after 25 LBFGS steps Proposed step size: 0.0006871182 New energy: -10088.7385427849 LBFGS step = 0.000687118 Function value and RMS = -10088.7385427849 0.0010489550 after 26 LBFGS steps Proposed step size: 0.0023720872 New energy: -10088.7385464096 LBFGS step = 0.002372087 Function value and RMS = -10088.7385464096 0.0021250228 after 27 LBFGS steps Proposed step size: 0.0011402168 New energy: -10088.7385508772 LBFGS step = 0.001140217 Function value and RMS = -10088.7385508772 0.0009875300 after 28 LBFGS steps Proposed step size: 0.0007370991 New energy: -10088.7385533471 LBFGS step = 0.000737099 Function value and RMS = -10088.7385533471 0.0008466621 after 29 LBFGS steps Proposed step size: 0.0012654323 New energy: -10088.7385566868 LBFGS step = 0.001265432 Function value and RMS = -10088.7385566868 0.0010041276 after 30 LBFGS steps Proposed step size: 0.0018723746 New energy: -10088.7385601765 LBFGS step = 0.001872375 Function value and RMS = -10088.7385601765 0.0018104944 after 31 LBFGS steps Proposed step size: 0.0013031470 New energy: -10088.7385645034 LBFGS step = 0.001303147 Function value and RMS = -10088.7385645034 0.0010353246 after 32 LBFGS steps Proposed step size: 0.0008232680 New energy: -10088.7385681132 LBFGS step = 0.000823268 Function value and RMS = -10088.7385681132 0.0008319807 after 33 LBFGS steps Proposed step size: 0.0009121396 New energy: -10088.7385712294 LBFGS step = 0.000912140 Function value and RMS = -10088.7385712294 0.0012162148 after 34 LBFGS steps Proposed step size: 0.0013083350 New energy: -10088.7385749752 LBFGS step = 0.001308335 Function value and RMS = -10088.7385749752 0.0013044605 after 35 LBFGS steps Proposed step size: 0.0013200036 New energy: -10088.7385790693 LBFGS step = 0.001320004 Function value and RMS = -10088.7385790693 0.0010296758 after 36 LBFGS steps Proposed step size: 0.0024816760 New energy: -10088.7385831783 LBFGS step = 0.002481676 Function value and RMS = -10088.7385831783 0.0017282440 after 37 LBFGS steps Proposed step size: 0.0008470608 New energy: -10088.7385866549 LBFGS step = 0.000847061 Function value and RMS = -10088.7385866549 0.0010639308 after 38 LBFGS steps Proposed step size: 0.0002367729 New energy: -10088.7385888798 LBFGS step = 0.000236773 Function value and RMS = -10088.7385888798 0.0009424833 after 39 LBFGS steps Proposed step size: 0.0015061306 New energy: -10088.7385940757 LBFGS step = 0.001506131 Function value and RMS = -10088.7385940757 0.0013724786 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0011292967 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0013725 Beginning of optimization cycle 24. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.83429 -7.80418 -7.86439 -10088.738597990014 -10088.738597995602 -10088.738594075665 Predicted gradient component = 0.0000027940 Function value and RMS = -7.8041839058 0.0009667962 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0626555574 ,factor on device: 0.0626555574 ,G norm: 0.0626555574 Proposed step size: 0.0062655557 D,D2,D3,E+,E-,E = -7.87340 -7.80393 -7.94288 -10088.738598029129 -10088.738597995602 -10088.738594075665 Predicted gradient component = -0.0000167638 New energy: -7.8039261436 LBFGS step = 0.000392572 Function value and RMS = -7.8039261436 0.0237205289 after 1 LBFGS steps Eigenvalue % change = 0.003302981 Proposed step size: 0.000372361 D,D2,D3,E+,E-,E = -7.82963 -7.80418 -7.85507 -10088.738597996533 -10088.738597984426 -10088.738594075665 Predicted gradient component = -0.0000060536 New energy: -7.8041846117 LBFGS step = 0.000372361 Function value and RMS = -7.8041846117 0.0003349773 after 2 LBFGS steps Eigenvalue % change = 0.003311916 Proposed step size: 0.000005131 D,D2,D3,E+,E-,E = -7.83615 -7.80418 -7.86811 -10088.738597998396 -10088.738597989082 -10088.738594075665 Predicted gradient component = -0.0000046566 New energy: -7.8041846854 LBFGS step = 0.000005131 Function value and RMS = -7.8041846854 0.0002802687 after 3 LBFGS steps Eigenvalue % change = 0.000000945 Diagonal inverse Hessian elements = 0.0003462934 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.804185 overlap 1.000000 EF step uphill of magnitude 0.000001 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000005 -7.804185 -0.000001 0.500000 0.000138 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7385940831 0.0013724786 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0019694958 New energy: -10088.7385962382 LBFGS step = 0.001969496 Function value and RMS = -10088.7385962382 0.0020037543 after 1 LBFGS steps Proposed step size: 0.0000911854 New energy: -10088.7385993749 LBFGS step = 0.000091185 Function value and RMS = -10088.7385993749 0.0009572532 after 2 LBFGS steps Proposed step size: 0.0007041956 New energy: -10088.7386020487 LBFGS step = 0.000704196 Function value and RMS = -10088.7386020487 0.0007320945 after 3 LBFGS steps Proposed step size: 0.0011064278 New energy: -10088.7386047589 LBFGS step = 0.001106428 Function value and RMS = -10088.7386047589 0.0009496490 after 4 LBFGS steps Proposed step size: 0.0019425884 New energy: -10088.7386098001 LBFGS step = 0.001942588 Function value and RMS = -10088.7386098001 0.0011773646 after 5 LBFGS steps Proposed step size: 0.0047782390 New energy: -10088.7386053754 LBFGS step = 0.004778239 Function value and RMS = -10088.7386053754 0.0042605893 after 6 LBFGS steps Proposed step size: 0.0012711602 New energy: -10088.7386173932 LBFGS step = 0.001271160 Function value and RMS = -10088.7386173932 0.0009118392 after 7 LBFGS steps Proposed step size: 0.0000965186 New energy: -10088.7386192856 LBFGS step = 0.000096519 Function value and RMS = -10088.7386192856 0.0007216729 after 8 LBFGS steps Proposed step size: 0.0007980230 New energy: -10088.7386232400 LBFGS step = 0.000798023 Function value and RMS = -10088.7386232400 0.0009623948 after 9 LBFGS steps Proposed step size: 0.0016089631 New energy: -10088.7386279125 LBFGS step = 0.001608963 Function value and RMS = -10088.7386279125 0.0013228887 after 10 LBFGS steps Proposed step size: 0.0040557715 New energy: -10088.7386312690 LBFGS step = 0.004055771 Function value and RMS = -10088.7386312690 0.0021774688 after 11 LBFGS steps Proposed step size: 0.0002543478 New energy: -10088.7386364583 LBFGS step = 0.000254348 Function value and RMS = -10088.7386364583 0.0008599296 after 12 LBFGS steps Proposed step size: 0.0004338021 New energy: -10088.7386389393 LBFGS step = 0.000433802 Function value and RMS = -10088.7386389393 0.0009212946 after 13 LBFGS steps Proposed step size: 0.0011240786 New energy: -10088.7386425938 LBFGS step = 0.001124079 Function value and RMS = -10088.7386425938 0.0011536910 after 14 LBFGS steps Proposed step size: 0.0026600629 New energy: -10088.7386464747 LBFGS step = 0.002660063 Function value and RMS = -10088.7386464747 0.0025314181 after 15 LBFGS steps Proposed step size: 0.0016531870 New energy: -10088.7386522796 LBFGS step = 0.001653187 Function value and RMS = -10088.7386522796 0.0010757881 after 16 LBFGS steps Proposed step size: 0.0007619606 New energy: -10088.7386550978 LBFGS step = 0.000761961 Function value and RMS = -10088.7386550978 0.0008125703 after 17 LBFGS steps Proposed step size: 0.0011658273 New energy: -10088.7386584263 LBFGS step = 0.001165827 Function value and RMS = -10088.7386584263 0.0010273555 after 18 LBFGS steps Proposed step size: 0.0018512456 New energy: -10088.7386624515 LBFGS step = 0.001851246 Function value and RMS = -10088.7386624515 0.0014950546 after 19 LBFGS steps Proposed step size: 0.0026329264 New energy: -10088.7386675570 LBFGS step = 0.002632926 Function value and RMS = -10088.7386675570 0.0013551908 after 20 LBFGS steps Proposed step size: 0.0012415120 New energy: -10088.7386720339 LBFGS step = 0.001241512 Function value and RMS = -10088.7386720339 0.0009948563 after 21 LBFGS steps Proposed step size: 0.0015685303 New energy: -10088.7386763152 LBFGS step = 0.001568530 Function value and RMS = -10088.7386763152 0.0012696350 after 22 LBFGS steps Proposed step size: 0.0008062265 New energy: -10088.7386794863 LBFGS step = 0.000806226 Function value and RMS = -10088.7386794863 0.0012797643 after 23 LBFGS steps Proposed step size: 0.0014361877 New energy: -10088.7386840247 LBFGS step = 0.001436188 Function value and RMS = -10088.7386840247 0.0012174899 after 24 LBFGS steps Proposed step size: 0.0036252999 New energy: -10088.7386886310 LBFGS step = 0.003625300 Function value and RMS = -10088.7386886310 0.0025103576 after 25 LBFGS steps Proposed step size: 0.0015536312 New energy: -10088.7386943260 LBFGS step = 0.001553631 Function value and RMS = -10088.7386943260 0.0010453414 after 26 LBFGS steps Proposed step size: 0.0004033731 New energy: -10088.7386970343 LBFGS step = 0.000403373 Function value and RMS = -10088.7386970343 0.0009789429 after 27 LBFGS steps Proposed step size: 0.0020437412 New energy: -10088.7387034455 LBFGS step = 0.002043741 Function value and RMS = -10088.7387034455 0.0012661744 after 28 LBFGS steps Proposed step size: 0.0030613779 New energy: -10088.7387040751 LBFGS step = 0.003061378 Function value and RMS = -10088.7387040751 0.0032439529 after 29 LBFGS steps Proposed step size: 0.0000873586 New energy: -10088.7387106987 LBFGS step = 0.000087359 Function value and RMS = -10088.7387106987 0.0012233268 after 30 LBFGS steps Proposed step size: 0.0007433873 New energy: -10088.7387140300 LBFGS step = 0.000743387 Function value and RMS = -10088.7387140300 0.0008269708 after 31 LBFGS steps Proposed step size: 0.0017554096 New energy: -10088.7387180664 LBFGS step = 0.001755410 Function value and RMS = -10088.7387180664 0.0011345013 after 32 LBFGS steps Proposed step size: 0.0022068319 New energy: -10088.7387229996 LBFGS step = 0.002206832 Function value and RMS = -10088.7387229996 0.0011844300 after 33 LBFGS steps Proposed step size: 0.0046005857 New energy: -10088.7387264166 LBFGS step = 0.004600586 Function value and RMS = -10088.7387264166 0.0034455079 after 34 LBFGS steps Proposed step size: 0.0016359218 New energy: -10088.7387351422 LBFGS step = 0.001635922 Function value and RMS = -10088.7387351422 0.0010258940 after 35 LBFGS steps Proposed step size: 0.0001911069 New energy: -10088.7387383031 LBFGS step = 0.000191107 Function value and RMS = -10088.7387383031 0.0007674583 after 36 LBFGS steps Proposed step size: 0.0009690243 New energy: -10088.7387420917 LBFGS step = 0.000969024 Function value and RMS = -10088.7387420917 0.0009798192 after 37 LBFGS steps Proposed step size: 0.0021167436 New energy: -10088.7387465667 LBFGS step = 0.002116744 Function value and RMS = -10088.7387465667 0.0019156497 after 38 LBFGS steps Proposed step size: 0.0024810522 New energy: -10088.7387521723 LBFGS step = 0.002481052 Function value and RMS = -10088.7387521723 0.0010409197 after 39 LBFGS steps Proposed step size: 0.0015579115 New energy: -10088.7387559423 LBFGS step = 0.001557911 Function value and RMS = -10088.7387559423 0.0007959780 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0010166845 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0007960 Beginning of optimization cycle 25. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.85477 -7.80121 -7.90834 -10088.738759848289 -10088.738759891130 -10088.738755942322 Predicted gradient component = 0.0000214204 Function value and RMS = -7.8012058703 0.0017812662 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1154392417 ,factor on device: 0.1154392417 ,G norm: 0.1154392417 Proposed step size: 0.0115439242 D,D2,D3,E+,E-,E = -7.85105 -7.79751 -7.90459 -10088.738759860396 -10088.738759875298 -10088.738755942322 Predicted gradient component = 0.0000074506 New energy: -7.7975107338 Function increased from -7.8012058703 to -7.7975107338 - reducing step size to 0.0001332622 D,D2,D3,E+,E-,E = -7.85105 -7.80118 -7.90092 -10088.738759858534 -10088.738759877160 -10088.738755942322 Predicted gradient component = 0.0000093132 New energy: -7.8011827659 LBFGS step = 0.000133262 Function value and RMS = -7.8011827659 0.0075686094 after 1 LBFGS steps Eigenvalue % change = 0.000296166 Proposed step size: 0.000104877 D,D2,D3,E+,E-,E = -7.79703 -7.80121 -7.79286 -10088.738759810105 -10088.738759871572 -10088.738755942322 Predicted gradient component = 0.0000307336 New energy: -7.8012075937 LBFGS step = 0.000104877 Function value and RMS = -7.8012075937 0.0004100494 after 2 LBFGS steps Eigenvalue % change = 0.000318256 Proposed step size: 0.000005758 D,D2,D3,E+,E-,E = -7.78865 -7.80121 -7.77609 -10088.738759817556 -10088.738759855740 -10088.738755942322 Predicted gradient component = 0.0000190921 New energy: -7.8012077286 LBFGS step = 0.000005758 Function value and RMS = -7.8012077286 0.0003613471 after 3 LBFGS steps Eigenvalue % change = 0.000001729 Proposed step size: 0.000068856 D,D2,D3,E+,E-,E = -7.82963 -7.80121 -7.85805 -10088.738759838045 -10088.738759876229 -10088.738755942322 Predicted gradient component = 0.0000190921 New energy: -7.8012083663 LBFGS step = 0.000068856 Function value and RMS = -7.8012083663 0.0007380632 after 4 LBFGS steps Eigenvalue % change = 0.000008174 Proposed step size: 0.000030778 D,D2,D3,E+,E-,E = -7.80914 -7.80121 -7.81707 -10088.738759824075 -10088.738759869710 -10088.738755942322 Predicted gradient component = 0.0000228174 New energy: -7.8012085289 LBFGS step = 0.000030778 Function value and RMS = -7.8012085289 0.0008867323 after 5 LBFGS steps Eigenvalue % change = 0.000002084 Proposed step size: 0.000013417 D,D2,D3,E+,E-,E = -7.82777 -7.80121 -7.85432 -10088.738759846427 -10088.738759865984 -10088.738755942322 Predicted gradient component = 0.0000097789 New energy: -7.8012087487 LBFGS step = 0.000013417 Function value and RMS = -7.8012087487 0.0003394971 after 6 LBFGS steps Eigenvalue % change = 0.000002817 Proposed step size: 0.000007040 D,D2,D3,E+,E-,E = -7.84546 -7.80121 -7.88971 -10088.738759836182 -10088.738759893924 -10088.738755942322 Predicted gradient component = 0.0000288710 New energy: -7.8012088821 LBFGS step = 0.000007040 Function value and RMS = -7.8012088821 0.0002237100 after 7 LBFGS steps Eigenvalue % change = 0.000001710 Diagonal inverse Hessian elements = 0.0002124723 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.801209 overlap 1.000000 EF step uphill of magnitude 0.000001 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000006 -7.801209 -0.000001 0.500000 0.000139 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7387559498 0.0007959780 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0022431314 New energy: -10088.7387600765 LBFGS step = 0.002243131 Function value and RMS = -10088.7387600765 0.0014231778 after 1 LBFGS steps Proposed step size: 0.0015777593 New energy: -10088.7387638856 LBFGS step = 0.001577759 Function value and RMS = -10088.7387638856 0.0012873134 after 2 LBFGS steps Proposed step size: 0.0009618006 New energy: -10088.7387675354 LBFGS step = 0.000961801 Function value and RMS = -10088.7387675354 0.0010306367 after 3 LBFGS steps Proposed step size: 0.0022882321 New energy: -10088.7387725702 LBFGS step = 0.002288232 Function value and RMS = -10088.7387725702 0.0015787429 after 4 LBFGS steps Proposed step size: 0.0010975744 New energy: -10088.7387763960 LBFGS step = 0.001097574 Function value and RMS = -10088.7387763960 0.0012049897 after 5 LBFGS steps Proposed step size: 0.0008475241 New energy: -10088.7387794396 LBFGS step = 0.000847524 Function value and RMS = -10088.7387794396 0.0011424552 after 6 LBFGS steps Proposed step size: 0.0042195110 New energy: -10088.7387868613 LBFGS step = 0.004219511 Function value and RMS = -10088.7387868613 0.0018620514 after 7 LBFGS steps Proposed step size: 0.0029640510 New energy: -10088.7387891682 LBFGS step = 0.002964051 Function value and RMS = -10088.7387891682 0.0022851588 after 8 LBFGS steps Proposed step size: 0.0005694958 New energy: -10088.7387930183 LBFGS step = 0.000569496 Function value and RMS = -10088.7387930183 0.0010349070 after 9 LBFGS steps Proposed step size: 0.0003435428 New energy: -10088.7387960656 LBFGS step = 0.000343543 Function value and RMS = -10088.7387960656 0.0007999764 after 10 LBFGS steps Proposed step size: 0.0014458053 New energy: -10088.7388003990 LBFGS step = 0.001445805 Function value and RMS = -10088.7388003990 0.0012014416 after 11 LBFGS steps Proposed step size: 0.0023624808 New energy: -10088.7388060763 LBFGS step = 0.002362481 Function value and RMS = -10088.7388060763 0.0013241975 after 12 LBFGS steps Proposed step size: 0.0064921258 New energy: -10088.7387979347 LBFGS step = 0.006492126 Function value and RMS = -10088.7387979347 0.0056964481 after 13 LBFGS steps Proposed step size: 0.0008752970 New energy: -10088.7388166720 LBFGS step = 0.000875297 Function value and RMS = -10088.7388166720 0.0011974976 after 14 LBFGS steps Proposed step size: 0.0002436480 New energy: -10088.7388193654 LBFGS step = 0.000243648 Function value and RMS = -10088.7388193654 0.0007930722 after 15 LBFGS steps Proposed step size: 0.0016585677 New energy: -10088.7388244895 LBFGS step = 0.001658568 Function value and RMS = -10088.7388244895 0.0010442285 after 16 LBFGS steps Proposed step size: 0.0018486834 New energy: -10088.7388294674 LBFGS step = 0.001848683 Function value and RMS = -10088.7388294674 0.0011602506 after 17 LBFGS steps Proposed step size: 0.0068508396 New energy: -10088.7388193337 LBFGS step = 0.006850840 Function value and RMS = -10088.7388193337 0.0056880862 after 18 LBFGS steps Proposed step size: 0.0018855714 New energy: -10088.7388396738 LBFGS step = 0.001885571 Function value and RMS = -10088.7388396738 0.0009537075 after 19 LBFGS steps Proposed step size: 0.0000484190 New energy: -10088.7388415793 LBFGS step = 0.000048419 Function value and RMS = -10088.7388415793 0.0007792630 after 20 LBFGS steps Proposed step size: 0.0014706818 New energy: -10088.7388469232 LBFGS step = 0.001470682 Function value and RMS = -10088.7388469232 0.0009969890 after 21 LBFGS steps Proposed step size: 0.0022232661 New energy: -10088.7388508525 LBFGS step = 0.002223266 Function value and RMS = -10088.7388508525 0.0022575824 after 22 LBFGS steps Proposed step size: 0.0021687659 New energy: -10088.7388564423 LBFGS step = 0.002168766 Function value and RMS = -10088.7388564423 0.0011170299 after 23 LBFGS steps Proposed step size: 0.0020028939 New energy: -10088.7388606491 LBFGS step = 0.002002894 Function value and RMS = -10088.7388606491 0.0008793499 after 24 LBFGS steps Proposed step size: 0.0019576816 New energy: -10088.7388649480 LBFGS step = 0.001957682 Function value and RMS = -10088.7388649480 0.0011323501 after 25 LBFGS steps Proposed step size: 0.0036372228 New energy: -10088.7388684005 LBFGS step = 0.003637223 Function value and RMS = -10088.7388684005 0.0024613030 after 26 LBFGS steps Proposed step size: 0.0006251191 New energy: -10088.7388740731 LBFGS step = 0.000625119 Function value and RMS = -10088.7388740731 0.0011224375 after 27 LBFGS steps Proposed step size: 0.0004201114 New energy: -10088.7388780117 LBFGS step = 0.000420111 Function value and RMS = -10088.7388780117 0.0009637045 after 28 LBFGS steps Proposed step size: 0.0010652507 New energy: -10088.7388819661 LBFGS step = 0.001065251 Function value and RMS = -10088.7388819661 0.0011162088 after 29 LBFGS steps Proposed step size: 0.0027410599 New energy: -10088.7388887238 LBFGS step = 0.002741060 Function value and RMS = -10088.7388887238 0.0015330450 after 30 LBFGS steps Proposed step size: 0.0060143194 New energy: -10088.7388910456 LBFGS step = 0.006014319 Function value and RMS = -10088.7388910456 0.0030695339 after 31 LBFGS steps Proposed step size: 0.0003618422 New energy: -10088.7388993623 LBFGS step = 0.000361842 Function value and RMS = -10088.7388993623 0.0009872679 after 32 LBFGS steps Proposed step size: 0.0004255734 New energy: -10088.7389022335 LBFGS step = 0.000425573 Function value and RMS = -10088.7389022335 0.0009377438 after 33 LBFGS steps Proposed step size: 0.0016089023 New energy: -10088.7389068184 LBFGS step = 0.001608902 Function value and RMS = -10088.7389068184 0.0011938356 after 34 LBFGS steps Proposed step size: 0.0032903490 New energy: -10088.7389136842 LBFGS step = 0.003290349 Function value and RMS = -10088.7389136842 0.0019541057 after 35 LBFGS steps Proposed step size: 0.0047581529 New energy: -10088.7389199417 LBFGS step = 0.004758153 Function value and RMS = -10088.7389199417 0.0015971672 after 36 LBFGS steps Proposed step size: 0.0007384316 New energy: -10088.7389247417 LBFGS step = 0.000738432 Function value and RMS = -10088.7389247417 0.0010088867 after 37 LBFGS steps Proposed step size: 0.0014774509 New energy: -10088.7389307879 LBFGS step = 0.001477451 Function value and RMS = -10088.7389307879 0.0013212375 after 38 LBFGS steps Proposed step size: 0.0019520915 New energy: -10088.7389353700 LBFGS step = 0.001952092 Function value and RMS = -10088.7389353700 0.0016380675 after 39 LBFGS steps Proposed step size: 0.0031698743 New energy: -10088.7389425654 LBFGS step = 0.003169874 Function value and RMS = -10088.7389425654 0.0013175135 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0021196334 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0013175 Beginning of optimization cycle 26. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.93394 -7.79911 -8.06877 -10088.738946575671 -10088.738946489058 -10088.738942565396 Predicted gradient component = -0.0000433065 Function value and RMS = -7.7991082718 0.0048060627 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.3114684630 ,factor on device: 0.3114684630 ,G norm: 0.3114684630 Proposed step size: 0.0311468463 D,D2,D3,E+,E-,E = -7.65361 -7.60262 -7.70460 -10088.738946367055 -10088.738946417347 -10088.738942565396 Predicted gradient component = 0.0000251457 New energy: -7.6026217473 Function increased from -7.7991082718 to -7.6026217473 - reducing step size to 0.0009701260 D,D2,D3,E+,E-,E = -7.89948 -7.79742 -8.00154 -10088.738946551457 -10088.738946478814 -10088.738942565396 Predicted gradient component = -0.0000363216 New energy: -7.7974151663 Function increased from -7.7991082718 to -7.7974151663 - reducing step size to 0.0000970126 D,D2,D3,E+,E-,E = -7.90041 -7.79912 -8.00170 -10088.738946530968 -10088.738946500234 -10088.738942565396 Predicted gradient component = -0.0000153668 New energy: -7.7991185091 LBFGS step = 0.000097013 Function value and RMS = -7.7991185091 0.0021904977 after 1 LBFGS steps Eigenvalue % change = 0.000131262 Proposed step size: 0.000025781 D,D2,D3,E+,E-,E = -7.88830 -7.79912 -7.97748 -10088.738946528174 -10088.738946490921 -10088.738942565396 Predicted gradient component = -0.0000186265 New energy: -7.7991207183 LBFGS step = 0.000025781 Function value and RMS = -7.7991207183 0.0007954764 after 2 LBFGS steps Eigenvalue % change = 0.000028326 Proposed step size: 0.000017073 D,D2,D3,E+,E-,E = -7.88830 -7.79912 -7.97748 -10088.738946527243 -10088.738946491852 -10088.738942565396 Predicted gradient component = -0.0000176951 New energy: -7.7991213898 LBFGS step = 0.000017073 Function value and RMS = -7.7991213898 0.0005953302 after 3 LBFGS steps Eigenvalue % change = 0.000008610 Proposed step size: 0.000035929 D,D2,D3,E+,E-,E = -7.89668 -7.79912 -7.99425 -10088.738946544938 -10088.738946482539 -10088.738942565396 Predicted gradient component = -0.0000311993 New energy: -7.7991221873 LBFGS step = 0.000035929 Function value and RMS = -7.7991221873 0.0005663389 after 4 LBFGS steps Eigenvalue % change = 0.000010225 Proposed step size: 0.000037807 D,D2,D3,E+,E-,E = -7.88551 -7.79912 -7.97189 -10088.738946521655 -10088.738946494646 -10088.738942565396 Predicted gradient component = -0.0000135042 New energy: -7.7991220666 LBFGS step = 0.000037807 Function value and RMS = -7.7991220666 0.0013433020 after 5 LBFGS steps Eigenvalue % change = 0.000001547 Proposed step size: 0.000012428 D,D2,D3,E+,E-,E = -7.90972 -7.79912 -8.02032 -10088.738946526311 -10088.738946514204 -10088.738942565396 Predicted gradient component = -0.0000060536 New energy: -7.7991225931 LBFGS step = 0.000012428 Function value and RMS = -7.7991225931 0.0003446821 after 6 LBFGS steps Eigenvalue % change = 0.000006751 Proposed step size: 0.000005513 D,D2,D3,E+,E-,E = -7.87620 -7.79912 -7.95327 -10088.738946508616 -10088.738946498372 -10088.738942565396 Predicted gradient component = -0.0000051223 New energy: -7.7991226919 LBFGS step = 0.000005513 Function value and RMS = -7.7991226919 0.0002519688 after 7 LBFGS steps Eigenvalue % change = 0.000001266 Diagonal inverse Hessian elements = 0.0002174673 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.799123 overlap 1.000000 EF step uphill of magnitude 0.000001 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000008 -7.799123 -0.000001 0.500000 0.000139 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7389425533 0.0013175135 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0046433871 New energy: -10088.7389454907 LBFGS step = 0.004643387 Function value and RMS = -10088.7389454907 0.0033711651 after 1 LBFGS steps Proposed step size: 0.0007855019 New energy: -10088.7389535923 LBFGS step = 0.000785502 Function value and RMS = -10088.7389535923 0.0011447079 after 2 LBFGS steps Proposed step size: 0.0002522146 New energy: -10088.7389568370 LBFGS step = 0.000252215 Function value and RMS = -10088.7389568370 0.0009329113 after 3 LBFGS steps Proposed step size: 0.0016423679 New energy: -10088.7389621846 LBFGS step = 0.001642368 Function value and RMS = -10088.7389621846 0.0011478765 after 4 LBFGS steps Proposed step size: 0.0025967882 New energy: -10088.7389680678 LBFGS step = 0.002596788 Function value and RMS = -10088.7389680678 0.0015881314 after 5 LBFGS steps Proposed step size: 0.0046458483 New energy: -10088.7389740897 LBFGS step = 0.004645848 Function value and RMS = -10088.7389740897 0.0015069309 after 6 LBFGS steps Proposed step size: 0.0008801157 New energy: -10088.7389789335 LBFGS step = 0.000880116 Function value and RMS = -10088.7389789335 0.0009567330 after 7 LBFGS steps Proposed step size: 0.0009638586 New energy: -10088.7389832400 LBFGS step = 0.000963859 Function value and RMS = -10088.7389832400 0.0011113589 after 8 LBFGS steps Proposed step size: 0.0014092285 New energy: -10088.7389871338 LBFGS step = 0.001409229 Function value and RMS = -10088.7389871338 0.0014446250 after 9 LBFGS steps Proposed step size: 0.0024079745 New energy: -10088.7389929201 LBFGS step = 0.002407975 Function value and RMS = -10088.7389929201 0.0010449931 after 10 LBFGS steps Proposed step size: 0.0025497210 New energy: -10088.7389975870 LBFGS step = 0.002549721 Function value and RMS = -10088.7389975870 0.0014006859 after 11 LBFGS steps Proposed step size: 0.0020599650 New energy: -10088.7390019707 LBFGS step = 0.002059965 Function value and RMS = -10088.7390019707 0.0011413553 after 12 LBFGS steps Proposed step size: 0.0008160403 New energy: -10088.7390053477 LBFGS step = 0.000816040 Function value and RMS = -10088.7390053477 0.0010264960 after 13 LBFGS steps Proposed step size: 0.0019753684 New energy: -10088.7390106581 LBFGS step = 0.001975368 Function value and RMS = -10088.7390106581 0.0014956557 after 14 LBFGS steps Proposed step size: 0.0015874090 New energy: -10088.7390155550 LBFGS step = 0.001587409 Function value and RMS = -10088.7390155550 0.0012686161 after 15 LBFGS steps Proposed step size: 0.0015479617 New energy: -10088.7390201455 LBFGS step = 0.001547962 Function value and RMS = -10088.7390201455 0.0012430601 after 16 LBFGS steps Proposed step size: 0.0033557204 New energy: -10088.7390255816 LBFGS step = 0.003355720 Function value and RMS = -10088.7390255816 0.0021191738 after 17 LBFGS steps Proposed step size: 0.0017986685 New energy: -10088.7390308045 LBFGS step = 0.001798668 Function value and RMS = -10088.7390308045 0.0011421712 after 18 LBFGS steps Proposed step size: 0.0003893232 New energy: -10088.7390339067 LBFGS step = 0.000389323 Function value and RMS = -10088.7390339067 0.0009940762 after 19 LBFGS steps Proposed step size: 0.0016616000 New energy: -10088.7390391687 LBFGS step = 0.001661600 Function value and RMS = -10088.7390391687 0.0013104572 after 20 LBFGS steps Proposed step size: 0.0026700318 New energy: -10088.7390420176 LBFGS step = 0.002670032 Function value and RMS = -10088.7390420176 0.0023267465 after 21 LBFGS steps Proposed step size: 0.0004274284 New energy: -10088.7390463511 LBFGS step = 0.000427428 Function value and RMS = -10088.7390463511 0.0011813251 after 22 LBFGS steps Proposed step size: 0.0016247399 New energy: -10088.7390511697 LBFGS step = 0.001624740 Function value and RMS = -10088.7390511697 0.0009520864 after 23 LBFGS steps Proposed step size: 0.0015788068 New energy: -10088.7390546482 LBFGS step = 0.001578807 Function value and RMS = -10088.7390546482 0.0011189838 after 24 LBFGS steps Proposed step size: 0.0035610205 New energy: -10088.7390620392 LBFGS step = 0.003561020 Function value and RMS = -10088.7390620392 0.0015237191 after 25 LBFGS steps Proposed step size: 0.0061421671 New energy: -10088.7390606189 LBFGS step = 0.006142167 Function value and RMS = -10088.7390606189 0.0037037864 after 26 LBFGS steps Proposed step size: 0.0019713266 New energy: -10088.7390710972 LBFGS step = 0.001971327 Function value and RMS = -10088.7390710972 0.0008833361 after 27 LBFGS steps Proposed step size: 0.0002678665 New energy: -10088.7390729561 LBFGS step = 0.000267866 Function value and RMS = -10088.7390729561 0.0007737855 after 28 LBFGS steps Proposed step size: 0.0006276883 New energy: -10088.7390770428 LBFGS step = 0.000627688 Function value and RMS = -10088.7390770428 0.0009942625 after 29 LBFGS steps Proposed step size: 0.0020220076 New energy: -10088.7390810773 LBFGS step = 0.002022008 Function value and RMS = -10088.7390810773 0.0019289126 after 30 LBFGS steps Proposed step size: 0.0021947335 New energy: -10088.7390860533 LBFGS step = 0.002194733 Function value and RMS = -10088.7390860533 0.0010893015 after 31 LBFGS steps Proposed step size: 0.0019131815 New energy: -10088.7390899556 LBFGS step = 0.001913182 Function value and RMS = -10088.7390899556 0.0008688456 after 32 LBFGS steps Proposed step size: 0.0024598084 New energy: -10088.7390940655 LBFGS step = 0.002459808 Function value and RMS = -10088.7390940655 0.0013283705 after 33 LBFGS steps Proposed step size: 0.0017199421 New energy: -10088.7390983030 LBFGS step = 0.001719942 Function value and RMS = -10088.7390983030 0.0014464428 after 34 LBFGS steps Proposed step size: 0.0010409156 New energy: -10088.7391031133 LBFGS step = 0.001040916 Function value and RMS = -10088.7391031133 0.0011765954 after 35 LBFGS steps Proposed step size: 0.0020992009 New energy: -10088.7391085029 LBFGS step = 0.002099201 Function value and RMS = -10088.7391085029 0.0017459548 after 36 LBFGS steps Proposed step size: 0.0004678120 New energy: -10088.7391130188 LBFGS step = 0.000467812 Function value and RMS = -10088.7391130188 0.0011773136 after 37 LBFGS steps Proposed step size: 0.0008094901 New energy: -10088.7391167162 LBFGS step = 0.000809490 Function value and RMS = -10088.7391167162 0.0011202448 after 38 LBFGS steps Proposed step size: 0.0028876725 New energy: -10088.7391219623 LBFGS step = 0.002887673 Function value and RMS = -10088.7391219623 0.0016074111 after 39 LBFGS steps Proposed step size: 0.0025048786 New energy: -10088.7391253961 LBFGS step = 0.002504879 Function value and RMS = -10088.7391253961 0.0015937599 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004191565 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0015938 Beginning of optimization cycle 27. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.65547 -7.79652 -7.51442 -10088.739129213616 -10088.739129234105 -10088.739125396125 Predicted gradient component = 0.0000102445 Function value and RMS = -7.7965243668 0.0099524019 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.6449893580 ,factor on device: 0.6449893580 ,G norm: 0.6449893580 Proposed step size: 0.0644989358 D,D2,D3,E+,E-,E = -3.70480 -3.86508 -3.54452 -10088.739127282985 -10088.739127214067 -10088.739125396125 Predicted gradient component = -0.0000344589 New energy: -3.8650804713 Function increased from -7.7965243668 to -3.8650804713 - reducing step size to 0.0041601127 D,D2,D3,E+,E-,E = -7.62660 -7.75956 -7.49364 -10088.739129197784 -10088.739129221067 -10088.739125396125 Predicted gradient component = 0.0000116415 New energy: -7.7595574826 Function increased from -7.7965243668 to -7.7595574826 - reducing step size to 0.0004160113 D,D2,D3,E+,E-,E = -7.64150 -7.79640 -7.48661 -10088.739129192196 -10088.739129241556 -10088.739125396125 Predicted gradient component = 0.0000246800 New energy: -7.7963961778 LBFGS step = 0.000416011 Function value and RMS = -7.7963961778 0.0197130042 after 1 LBFGS steps Eigenvalue % change = 0.001644208 Proposed step size: 0.000274069 D,D2,D3,E+,E-,E = -7.68155 -7.79657 -7.56653 -10088.739129204303 -10088.739129269496 -10088.739125396125 Predicted gradient component = 0.0000325963 New energy: -7.7965704553 LBFGS step = 0.000274069 Function value and RMS = -7.7965704553 0.0005337097 after 2 LBFGS steps Eigenvalue % change = 0.002235309 Proposed step size: 0.000007443 D,D2,D3,E+,E-,E = -7.65454 -7.79657 -7.51251 -10088.739129205234 -10088.739129241556 -10088.739125396125 Predicted gradient component = 0.0000181608 New energy: -7.7965706721 LBFGS step = 0.000007443 Function value and RMS = -7.7965706721 0.0004258245 after 3 LBFGS steps Eigenvalue % change = 0.000002781 Proposed step size: 0.000040866 D,D2,D3,E+,E-,E = -7.64802 -7.79657 -7.49947 -10088.739129202440 -10088.739129237831 -10088.739125396125 Predicted gradient component = 0.0000176951 New energy: -7.7965712749 LBFGS step = 0.000040866 Function value and RMS = -7.7965712749 0.0005240637 after 4 LBFGS steps Eigenvalue % change = 0.000007731 Proposed step size: 0.000037299 D,D2,D3,E+,E-,E = -7.68434 -7.79657 -7.57211 -10088.739129235968 -10088.739129240625 -10088.739125396125 Predicted gradient component = 0.0000023283 New energy: -7.7965713737 LBFGS step = 0.000037299 Function value and RMS = -7.7965713737 0.0010630462 after 5 LBFGS steps Eigenvalue % change = 0.000001267 Proposed step size: 0.000008299 D,D2,D3,E+,E-,E = -7.62846 -7.79657 -7.46035 -10088.739129198715 -10088.739129221998 -10088.739125396125 Predicted gradient component = 0.0000116415 New energy: -7.7965717372 LBFGS step = 0.000008299 Function value and RMS = -7.7965717372 0.0004175204 after 6 LBFGS steps Eigenvalue % change = 0.000004663 Proposed step size: 0.000010965 D,D2,D3,E+,E-,E = -7.67782 -7.79657 -7.55907 -10088.739129218273 -10088.739129251800 -10088.739125396125 Predicted gradient component = 0.0000167638 New energy: -7.7965718867 LBFGS step = 0.000010965 Function value and RMS = -7.7965718867 0.0002753715 after 7 LBFGS steps Eigenvalue % change = 0.000001918 Diagonal inverse Hessian elements = 0.0002043023 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.796572 overlap 1.000000 EF step uphill of magnitude 0.000001 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000007 -7.796572 -0.000001 0.500000 0.000139 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7391253766 0.0015937599 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0003810935 New energy: -10088.7391281752 LBFGS step = 0.000381093 Function value and RMS = -10088.7391281752 0.0009450190 after 1 LBFGS steps Proposed step size: 0.0011057036 New energy: -10088.7391318437 LBFGS step = 0.001105704 Function value and RMS = -10088.7391318437 0.0008715790 after 2 LBFGS steps Proposed step size: 0.0009687228 New energy: -10088.7391347848 LBFGS step = 0.000968723 Function value and RMS = -10088.7391347848 0.0010367478 after 3 LBFGS steps Proposed step size: 0.0026351675 New energy: -10088.7391374148 LBFGS step = 0.002635167 Function value and RMS = -10088.7391374148 0.0024268634 after 4 LBFGS steps Proposed step size: 0.0005288229 New energy: -10088.7391426237 LBFGS step = 0.000528823 Function value and RMS = -10088.7391426237 0.0009104144 after 5 LBFGS steps Proposed step size: 0.0004019002 New energy: -10088.7391450303 LBFGS step = 0.000401900 Function value and RMS = -10088.7391450303 0.0008373264 after 6 LBFGS steps Proposed step size: 0.0013857639 New energy: -10088.7391488971 LBFGS step = 0.001385764 Function value and RMS = -10088.7391488971 0.0010764883 after 7 LBFGS steps Proposed step size: 0.0026783642 New energy: -10088.7391535016 LBFGS step = 0.002678364 Function value and RMS = -10088.7391535016 0.0017753000 after 8 LBFGS steps Proposed step size: 0.0032634017 New energy: -10088.7391588576 LBFGS step = 0.003263402 Function value and RMS = -10088.7391588576 0.0011459681 after 9 LBFGS steps Proposed step size: 0.0012149264 New energy: -10088.7391626136 LBFGS step = 0.001214926 Function value and RMS = -10088.7391626136 0.0008428585 after 10 LBFGS steps Proposed step size: 0.0021935390 New energy: -10088.7391671650 LBFGS step = 0.002193539 Function value and RMS = -10088.7391671650 0.0013709390 after 11 LBFGS steps Proposed step size: 0.0014807017 New energy: -10088.7391702402 LBFGS step = 0.001480702 Function value and RMS = -10088.7391702402 0.0014876493 after 12 LBFGS steps Proposed step size: 0.0007653267 New energy: -10088.7391733006 LBFGS step = 0.000765327 Function value and RMS = -10088.7391733006 0.0010729528 after 13 LBFGS steps Proposed step size: 0.0025790436 New energy: -10088.7391784471 LBFGS step = 0.002579044 Function value and RMS = -10088.7391784471 0.0011902985 after 14 LBFGS steps Proposed step size: 0.0012429445 New energy: -10088.7391806338 LBFGS step = 0.001242944 Function value and RMS = -10088.7391806338 0.0013461082 after 15 LBFGS steps Proposed step size: 0.0006384108 New energy: -10088.7391827516 LBFGS step = 0.000638411 Function value and RMS = -10088.7391827516 0.0010870680 after 16 LBFGS steps Proposed step size: 0.0033548889 New energy: -10088.7391892234 LBFGS step = 0.003354889 Function value and RMS = -10088.7391892234 0.0012789990 after 17 LBFGS steps Proposed step size: 0.0014908292 New energy: -10088.7391909836 LBFGS step = 0.001490829 Function value and RMS = -10088.7391909836 0.0017798460 after 18 LBFGS steps Proposed step size: 0.0000483292 New energy: -10088.7391934358 LBFGS step = 0.000048329 Function value and RMS = -10088.7391934358 0.0010702627 after 19 LBFGS steps Proposed step size: 0.0009319653 New energy: -10088.7391978614 LBFGS step = 0.000931965 Function value and RMS = -10088.7391978614 0.0008530106 after 20 LBFGS steps Proposed step size: 0.0012744968 New energy: -10088.7392007606 LBFGS step = 0.001274497 Function value and RMS = -10088.7392007606 0.0010514706 after 21 LBFGS steps Proposed step size: 0.0027142124 New energy: -10088.7392066289 LBFGS step = 0.002714212 Function value and RMS = -10088.7392066289 0.0012996291 after 22 LBFGS steps Proposed step size: 0.0050402932 New energy: -10088.7391991001 LBFGS step = 0.005040293 Function value and RMS = -10088.7391991001 0.0045466719 after 23 LBFGS steps Proposed step size: 0.0012785421 New energy: -10088.7392140329 LBFGS step = 0.001278542 Function value and RMS = -10088.7392140329 0.0008634152 after 24 LBFGS steps Proposed step size: 0.0000531505 New energy: -10088.7392157055 LBFGS step = 0.000053150 Function value and RMS = -10088.7392157055 0.0007208287 after 25 LBFGS steps Proposed step size: 0.0010828448 New energy: -10088.7392204218 LBFGS step = 0.001082845 Function value and RMS = -10088.7392204218 0.0010626315 after 26 LBFGS steps Proposed step size: 0.0020825503 New energy: -10088.7392226364 LBFGS step = 0.002082550 Function value and RMS = -10088.7392226364 0.0023539559 after 27 LBFGS steps Proposed step size: 0.0007735049 New energy: -10088.7392268674 LBFGS step = 0.000773505 Function value and RMS = -10088.7392268674 0.0011046285 after 28 LBFGS steps Proposed step size: 0.0014107593 New energy: -10088.7392301355 LBFGS step = 0.001410759 Function value and RMS = -10088.7392301355 0.0008198096 after 29 LBFGS steps Proposed step size: 0.0014718710 New energy: -10088.7392329071 LBFGS step = 0.001471871 Function value and RMS = -10088.7392329071 0.0009915669 after 30 LBFGS steps Proposed step size: 0.0026075832 New energy: -10088.7392386785 LBFGS step = 0.002607583 Function value and RMS = -10088.7392386785 0.0011524335 after 31 LBFGS steps Proposed step size: 0.0045251083 New energy: -10088.7392346691 LBFGS step = 0.004525108 Function value and RMS = -10088.7392346691 0.0045889333 after 32 LBFGS steps Proposed step size: 0.0001916187 New energy: -10088.7392471684 LBFGS step = 0.000191619 Function value and RMS = -10088.7392471684 0.0010497860 after 33 LBFGS steps Proposed step size: 0.0000719456 New energy: -10088.7392494567 LBFGS step = 0.000071946 Function value and RMS = -10088.7392494567 0.0007362905 after 34 LBFGS steps Proposed step size: 0.0012472062 New energy: -10088.7392537678 LBFGS step = 0.001247206 Function value and RMS = -10088.7392537678 0.0009753382 after 35 LBFGS steps Proposed step size: 0.0021671498 New energy: -10088.7392583620 LBFGS step = 0.002167150 Function value and RMS = -10088.7392583620 0.0011404023 after 36 LBFGS steps Proposed step size: 0.0061022758 New energy: -10088.7392561594 LBFGS step = 0.006102276 Function value and RMS = -10088.7392561594 0.0038594884 after 37 LBFGS steps Proposed step size: 0.0007437314 New energy: -10088.7392668007 LBFGS step = 0.000743731 Function value and RMS = -10088.7392668007 0.0008561111 after 38 LBFGS steps Proposed step size: 0.0002431508 New energy: -10088.7392686224 LBFGS step = 0.000243151 Function value and RMS = -10088.7392686224 0.0007360309 after 39 LBFGS steps Proposed step size: 0.0015163547 New energy: -10088.7392727956 LBFGS step = 0.001516355 Function value and RMS = -10088.7392727956 0.0009611369 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0016609132 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0009611 Beginning of optimization cycle 28. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.70018 -7.79679 -7.60356 -10088.739276656881 -10088.739276634529 -10088.739272795618 Predicted gradient component = -0.0000111759 Function value and RMS = -7.7967883492 0.0187652562 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.8222821383 ,factor on device: 0.8222821383 ,G norm: 1.2161275959 Proposed step size: 0.1216127596 D,D2,D3,E+,E-,E = 14.81269 14.75640 14.86897 -10088.739265518263 -10088.739265260287 -10088.739272795618 Predicted gradient component = -0.0001289882 New energy: 14.7563972371 Function increased from -7.7967883492 to 14.7563972371 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.48131 -7.57997 -7.38266 -10088.739276556298 -10088.739276516251 -10088.739272795618 Predicted gradient component = -0.0000200234 New energy: -7.5799679980 Function increased from -7.7967883492 to -7.5799679980 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.72998 -7.79571 -7.66424 -10088.739276673645 -10088.739276647568 -10088.739272795618 Predicted gradient component = -0.0000130385 New energy: -7.7957144556 Function increased from -7.7967883492 to -7.7957144556 - reducing step size to 0.0001000000 Warning: a step size cannot be found where the maximum allowed function increase is not exceeded Function value and RMS = -7.7957144556 0.0524221543 after 1 LBFGS steps Eigenvalue % change = 0.013775435 Proposed step size: 0.000073215 D,D2,D3,E+,E-,E = -7.72066 -7.79595 -7.64538 -10088.739276682958 -10088.739276628941 -10088.739272795618 Predicted gradient component = -0.0000270084 New energy: -7.7959494968 LBFGS step = 0.000073215 Function value and RMS = -7.7959494968 0.0471901037 after 2 LBFGS steps Eigenvalue % change = 0.003014915 Proposed step size: 0.000658620 D,D2,D3,E+,E-,E = -7.73557 -7.79695 -7.67418 -10088.739276683889 -10088.739276642911 -10088.739272795618 Predicted gradient component = -0.0000204891 New energy: -7.7969528139 LBFGS step = 0.000658620 Function value and RMS = -7.7969528139 0.0007066533 after 3 LBFGS steps Eigenvalue % change = 0.012868066 Proposed step size: 0.000009870 D,D2,D3,E+,E-,E = -7.71880 -7.79695 -7.64065 -10088.739276672713 -10088.739276637323 -10088.739272795618 Predicted gradient component = -0.0000176951 New energy: -7.7969532378 LBFGS step = 0.000009870 Function value and RMS = -7.7969532378 0.0006116001 after 4 LBFGS steps Eigenvalue % change = 0.000005437 Proposed step size: 0.000096249 D,D2,D3,E+,E-,E = -7.68062 -7.79695 -7.56428 -10088.739276640117 -10088.739276631735 -10088.739272795618 Predicted gradient component = -0.0000041910 New energy: -7.7969549350 LBFGS step = 0.000096249 Function value and RMS = -7.7969549350 0.0010014891 after 5 LBFGS steps Eigenvalue % change = 0.000021767 Proposed step size: 0.000066643 D,D2,D3,E+,E-,E = -7.74767 -7.79695 -7.69839 -10088.739276681095 -10088.739276657812 -10088.739272795618 Predicted gradient component = -0.0000116415 New energy: -7.7969538445 LBFGS step = 0.000066643 Function value and RMS = -7.7969538445 0.0024375621 after 6 LBFGS steps Eigenvalue % change = 0.000013986 Proposed step size: 0.000041614 D,D2,D3,E+,E-,E = -7.68062 -7.79696 -7.56428 -10088.739276650362 -10088.739276621491 -10088.739272795618 Predicted gradient component = -0.0000144355 New energy: -7.7969555902 LBFGS step = 0.000041614 Function value and RMS = -7.7969555902 0.0004857758 after 7 LBFGS steps Eigenvalue % change = 0.000022389 Proposed step size: 0.000008246 D,D2,D3,E+,E-,E = -7.66944 -7.79696 -7.54193 -10088.739276632667 -10088.739276628010 -10088.739272795618 Predicted gradient component = -0.0000023283 New energy: -7.7969557618 LBFGS step = 0.000008246 Function value and RMS = -7.7969557618 0.0003905937 after 8 LBFGS steps Eigenvalue % change = 0.000002201 Proposed step size: 0.000078364 D,D2,D3,E+,E-,E = -7.72905 -7.79696 -7.66114 -10088.739276684821 -10088.739276635461 -10088.739272795618 Predicted gradient component = -0.0000246800 New energy: -7.7969566667 LBFGS step = 0.000078364 Function value and RMS = -7.7969566667 0.0004905025 after 9 LBFGS steps Eigenvalue % change = 0.000011605 Proposed step size: 0.000046474 D,D2,D3,E+,E-,E = -7.71508 -7.79696 -7.63320 -10088.739276665263 -10088.739276641048 -10088.739272795618 Predicted gradient component = -0.0000121072 New energy: -7.7969570715 LBFGS step = 0.000046474 Function value and RMS = -7.7969570715 0.0004043088 after 10 LBFGS steps Eigenvalue % change = 0.000005192 Proposed step size: 0.000069765 D,D2,D3,E+,E-,E = -7.68527 -7.79696 -7.57359 -10088.739276657812 -10088.739276618697 -10088.739272795618 Predicted gradient component = -0.0000195578 New energy: -7.7969571845 LBFGS step = 0.000069765 Function value and RMS = -7.7969571845 0.0006861199 after 11 LBFGS steps Eigenvalue % change = 0.000001449 Proposed step size: 0.000011769 D,D2,D3,E+,E-,E = -7.69366 -7.79696 -7.59035 -10088.739276642911 -10088.739276641980 -10088.739272795618 Predicted gradient component = -0.0000004657 New energy: -7.7969574262 LBFGS step = 0.000011769 Function value and RMS = -7.7969574262 0.0003096716 after 12 LBFGS steps Eigenvalue % change = 0.000003100 Proposed step size: 0.000010790 D,D2,D3,E+,E-,E = -7.69831 -7.79696 -7.59967 -10088.739276649430 -10088.739276640117 -10088.739272795618 Predicted gradient component = -0.0000046566 New energy: -7.7969574559 LBFGS step = 0.000010790 Function value and RMS = -7.7969574559 0.0001665570 after 13 LBFGS steps Eigenvalue % change = 0.000000381 Diagonal inverse Hessian elements = 0.0002871128 Reason for termination: Convergence achieved Smallest eigenvalue converged in 13 steps value is -7.796957 overlap 1.000000 EF step uphill of magnitude 0.000001 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000005 -7.796957 -0.000001 0.500000 0.000133 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7392727453 0.0009611368 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0024047145 New energy: -10088.7392766578 LBFGS step = 0.002404714 Function value and RMS = -10088.7392766578 0.0017746135 after 1 LBFGS steps Proposed step size: 0.0027104871 New energy: -10088.7392813424 LBFGS step = 0.002710487 Function value and RMS = -10088.7392813424 0.0009667846 after 2 LBFGS steps Proposed step size: 0.0016784743 New energy: -10088.7392850937 LBFGS step = 0.001678474 Function value and RMS = -10088.7392850937 0.0008011633 after 3 LBFGS steps Proposed step size: 0.0023981108 New energy: -10088.7392891152 LBFGS step = 0.002398111 Function value and RMS = -10088.7392891152 0.0014100178 after 4 LBFGS steps Proposed step size: 0.0019714367 New energy: -10088.7392922016 LBFGS step = 0.001971437 Function value and RMS = -10088.7392922016 0.0014062195 after 5 LBFGS steps Proposed step size: 0.0005067599 New energy: -10088.7392951529 LBFGS step = 0.000506760 Function value and RMS = -10088.7392951529 0.0009485292 after 6 LBFGS steps Proposed step size: 0.0018699036 New energy: -10088.7393000107 LBFGS step = 0.001869904 Function value and RMS = -10088.7393000107 0.0010085279 after 7 LBFGS steps Proposed step size: 0.0015015598 New energy: -10088.7393025151 LBFGS step = 0.001501560 Function value and RMS = -10088.7393025151 0.0013051491 after 8 LBFGS steps Proposed step size: 0.0020012788 New energy: -10088.7393062524 LBFGS step = 0.002001279 Function value and RMS = -10088.7393062524 0.0011348541 after 9 LBFGS steps Proposed step size: 0.0046964226 New energy: -10088.7393062962 LBFGS step = 0.004696423 Function value and RMS = -10088.7393062962 0.0033203936 after 10 LBFGS steps Proposed step size: 0.0004125758 New energy: -10088.7393133864 LBFGS step = 0.000412576 Function value and RMS = -10088.7393133864 0.0008287588 after 11 LBFGS steps Proposed step size: 0.0003056170 New energy: -10088.7393147638 LBFGS step = 0.000305617 Function value and RMS = -10088.7393147638 0.0006849788 after 12 LBFGS steps Proposed step size: 0.0009287502 New energy: -10088.7393186800 LBFGS step = 0.000928750 Function value and RMS = -10088.7393186800 0.0009020292 after 13 LBFGS steps Proposed step size: 0.0021235328 New energy: -10088.7393213753 LBFGS step = 0.002123533 Function value and RMS = -10088.7393213753 0.0016551747 after 14 LBFGS steps Proposed step size: 0.0019343957 New energy: -10088.7393245623 LBFGS step = 0.001934396 Function value and RMS = -10088.7393245623 0.0008846281 after 15 LBFGS steps Proposed step size: 0.0021480484 New energy: -10088.7393272482 LBFGS step = 0.002148048 Function value and RMS = -10088.7393272482 0.0007111276 after 16 LBFGS steps Proposed step size: 0.0021757523 New energy: -10088.7393299444 LBFGS step = 0.002175752 Function value and RMS = -10088.7393299444 0.0010496565 after 17 LBFGS steps Proposed step size: 0.0021416112 New energy: -10088.7393327588 LBFGS step = 0.002141611 Function value and RMS = -10088.7393327588 0.0012579257 after 18 LBFGS steps Proposed step size: 0.0006302210 New energy: -10088.7393356282 LBFGS step = 0.000630221 Function value and RMS = -10088.7393356282 0.0008381600 after 19 LBFGS steps Proposed step size: 0.0004962730 New energy: -10088.7393387407 LBFGS step = 0.000496273 Function value and RMS = -10088.7393387407 0.0009069446 after 20 LBFGS steps Proposed step size: 0.0006346008 New energy: -10088.7393407123 LBFGS step = 0.000634601 Function value and RMS = -10088.7393407123 0.0010933762 after 21 LBFGS steps Proposed step size: 0.0009625487 New energy: -10088.7393430937 LBFGS step = 0.000962549 Function value and RMS = -10088.7393430937 0.0009144230 after 22 LBFGS steps Proposed step size: 0.0036041576 New energy: -10088.7393470705 LBFGS step = 0.003604158 Function value and RMS = -10088.7393470705 0.0015316832 after 23 LBFGS steps Proposed step size: 0.0019545528 New energy: -10088.7393500628 LBFGS step = 0.001954553 Function value and RMS = -10088.7393500628 0.0010874149 after 24 LBFGS steps Proposed step size: 0.0002382308 New energy: -10088.7393519459 LBFGS step = 0.000238231 Function value and RMS = -10088.7393519459 0.0008140855 after 25 LBFGS steps Proposed step size: 0.0014173838 New energy: -10088.7393555567 LBFGS step = 0.001417384 Function value and RMS = -10088.7393555567 0.0008326189 after 26 LBFGS steps Proposed step size: 0.0012346809 New energy: -10088.7393574491 LBFGS step = 0.001234681 Function value and RMS = -10088.7393574491 0.0015825068 after 27 LBFGS steps Proposed step size: 0.0004287821 New energy: -10088.7393596582 LBFGS step = 0.000428782 Function value and RMS = -10088.7393596582 0.0010070614 after 28 LBFGS steps Proposed step size: 0.0016367013 New energy: -10088.7393633807 LBFGS step = 0.001636701 Function value and RMS = -10088.7393633807 0.0007204372 after 29 LBFGS steps Proposed step size: 0.0010723864 New energy: -10088.7393653383 LBFGS step = 0.001072386 Function value and RMS = -10088.7393653383 0.0007963433 after 30 LBFGS steps Proposed step size: 0.0032926235 New energy: -10088.7393664867 LBFGS step = 0.003292623 Function value and RMS = -10088.7393664867 0.0024301475 after 31 LBFGS steps Proposed step size: 0.0000605492 New energy: -10088.7393708983 LBFGS step = 0.000060549 Function value and RMS = -10088.7393708983 0.0007073298 after 32 LBFGS steps Proposed step size: 0.0001910485 New energy: -10088.7393720802 LBFGS step = 0.000191048 Function value and RMS = -10088.7393720802 0.0006141256 after 33 LBFGS steps Proposed step size: 0.0004829018 New energy: -10088.7393746097 LBFGS step = 0.000482902 Function value and RMS = -10088.7393746097 0.0007733813 after 34 LBFGS steps Proposed step size: 0.0017174266 New energy: -10088.7393769082 LBFGS step = 0.001717427 Function value and RMS = -10088.7393769082 0.0016406968 after 35 LBFGS steps Proposed step size: 0.0014642277 New energy: -10088.7393800132 LBFGS step = 0.001464228 Function value and RMS = -10088.7393800132 0.0008227329 after 36 LBFGS steps Proposed step size: 0.0015539276 New energy: -10088.7393820994 LBFGS step = 0.001553928 Function value and RMS = -10088.7393820994 0.0006458876 after 37 LBFGS steps Proposed step size: 0.0018246796 New energy: -10088.7393843895 LBFGS step = 0.001824680 Function value and RMS = -10088.7393843895 0.0008691869 after 38 LBFGS steps Proposed step size: 0.0023307325 New energy: -10088.7393863974 LBFGS step = 0.002330732 Function value and RMS = -10088.7393863974 0.0014697214 after 39 LBFGS steps Proposed step size: 0.0006753013 New energy: -10088.7393889530 LBFGS step = 0.000675301 Function value and RMS = -10088.7393889530 0.0008081939 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004456906 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0008082 Beginning of optimization cycle 29. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.75326 -7.79822 -7.70830 -10088.739392851479 -10088.739392807707 -10088.739388952963 Predicted gradient component = -0.0000218861 Function value and RMS = -7.7982160398 0.0011343809 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0735162835 ,factor on device: 0.0735162835 ,G norm: 0.0735162835 Proposed step size: 0.0073516284 D,D2,D3,E+,E-,E = -7.76537 -7.79766 -7.73307 -10088.739392848685 -10088.739392822608 -10088.739388952963 Predicted gradient component = -0.0000130385 New energy: -7.7976608307 LBFGS step = 0.000540464 Function value and RMS = -7.7976608307 0.0345243533 after 1 LBFGS steps Eigenvalue % change = 0.007120201 Proposed step size: 0.000520823 D,D2,D3,E+,E-,E = -7.77468 -7.79822 -7.75114 -10088.739392847754 -10088.739392832853 -10088.739388952963 Predicted gradient component = -0.0000074506 New energy: -7.7982167678 LBFGS step = 0.000520823 Function value and RMS = -7.7982167678 0.0002618253 after 2 LBFGS steps Eigenvalue % change = 0.007129029 Proposed step size: 0.000003915 D,D2,D3,E+,E-,E = -7.74208 -7.79822 -7.68595 -10088.739392830990 -10088.739392817020 -10088.739388952963 Predicted gradient component = -0.0000069849 New energy: -7.7982168241 LBFGS step = 0.000003915 Function value and RMS = -7.7982168241 0.0002212577 after 3 LBFGS steps Eigenvalue % change = 0.000000722 Diagonal inverse Hessian elements = 0.0004545450 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.798217 overlap 1.000000 EF step uphill of magnitude 0.000001 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000007 -7.798217 -0.000001 0.500000 0.000132 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7393889474 0.0008081939 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0003881534 New energy: -10088.7393912999 LBFGS step = 0.000388153 Function value and RMS = -10088.7393912999 0.0006863875 after 1 LBFGS steps Proposed step size: 0.0005326538 New energy: -10088.7393930824 LBFGS step = 0.000532654 Function value and RMS = -10088.7393930824 0.0008320707 after 2 LBFGS steps Proposed step size: 0.0019366723 New energy: -10088.7393952515 LBFGS step = 0.001936672 Function value and RMS = -10088.7393952515 0.0016880547 after 3 LBFGS steps Proposed step size: 0.0007669219 New energy: -10088.7393980986 LBFGS step = 0.000766922 Function value and RMS = -10088.7393980986 0.0007806021 after 4 LBFGS steps Proposed step size: 0.0008512018 New energy: -10088.7393999444 LBFGS step = 0.000851202 Function value and RMS = -10088.7393999444 0.0007034597 after 5 LBFGS steps Proposed step size: 0.0011362460 New energy: -10088.7394019021 LBFGS step = 0.001136246 Function value and RMS = -10088.7394019021 0.0008135596 after 6 LBFGS steps Proposed step size: 0.0017119284 New energy: -10088.7394047240 LBFGS step = 0.001711928 Function value and RMS = -10088.7394047240 0.0014381742 after 7 LBFGS steps Proposed step size: 0.0017294049 New energy: -10088.7394077536 LBFGS step = 0.001729405 Function value and RMS = -10088.7394077536 0.0008467172 after 8 LBFGS steps Proposed step size: 0.0005271784 New energy: -10088.7394098938 LBFGS step = 0.000527178 Function value and RMS = -10088.7394098938 0.0006844204 after 9 LBFGS steps Proposed step size: 0.0008269052 New energy: -10088.7394126272 LBFGS step = 0.000826905 Function value and RMS = -10088.7394126272 0.0010745959 after 10 LBFGS steps Proposed step size: 0.0010466596 New energy: -10088.7394151259 LBFGS step = 0.001046660 Function value and RMS = -10088.7394151259 0.0011249979 after 11 LBFGS steps Proposed step size: 0.0011283758 New energy: -10088.7394175772 LBFGS step = 0.001128376 Function value and RMS = -10088.7394175772 0.0009156132 after 12 LBFGS steps Proposed step size: 0.0026621656 New energy: -10088.7394204075 LBFGS step = 0.002662166 Function value and RMS = -10088.7394204075 0.0016696366 after 13 LBFGS steps Proposed step size: 0.0010158841 New energy: -10088.7394230170 LBFGS step = 0.001015884 Function value and RMS = -10088.7394230170 0.0008865114 after 14 LBFGS steps Proposed step size: 0.0001724521 New energy: -10088.7394243367 LBFGS step = 0.000172452 Function value and RMS = -10088.7394243367 0.0007702845 after 15 LBFGS steps Proposed step size: 0.0014799319 New energy: -10088.7394285109 LBFGS step = 0.001479932 Function value and RMS = -10088.7394285109 0.0009653895 after 16 LBFGS steps Proposed step size: 0.0020535660 New energy: -10088.7394296294 LBFGS step = 0.002053566 Function value and RMS = -10088.7394296294 0.0020625248 after 17 LBFGS steps Proposed step size: 0.0002088044 New energy: -10088.7394325808 LBFGS step = 0.000208804 Function value and RMS = -10088.7394325808 0.0010006899 after 18 LBFGS steps Proposed step size: 0.0009593250 New energy: -10088.7394351941 LBFGS step = 0.000959325 Function value and RMS = -10088.7394351941 0.0006798892 after 19 LBFGS steps Proposed step size: 0.0016172412 New energy: -10088.7394378576 LBFGS step = 0.001617241 Function value and RMS = -10088.7394378576 0.0008900853 after 20 LBFGS steps Proposed step size: 0.0020202176 New energy: -10088.7394411713 LBFGS step = 0.002020218 Function value and RMS = -10088.7394411713 0.0008780384 after 21 LBFGS steps Proposed step size: 0.0040748672 New energy: -10088.7394363647 LBFGS step = 0.004074867 Function value and RMS = -10088.7394363647 0.0042642995 after 22 LBFGS steps Proposed step size: 0.0004942001 New energy: -10088.7394467089 LBFGS step = 0.000494200 Function value and RMS = -10088.7394467089 0.0008118560 after 23 LBFGS steps Proposed step size: 0.0000971976 New energy: -10088.7394480109 LBFGS step = 0.000097198 Function value and RMS = -10088.7394480109 0.0005480737 after 24 LBFGS steps Proposed step size: 0.0007190400 New energy: -10088.7394506577 LBFGS step = 0.000719040 Function value and RMS = -10088.7394506577 0.0006629406 after 25 LBFGS steps Proposed step size: 0.0011978242 New energy: -10088.7394530708 LBFGS step = 0.001197824 Function value and RMS = -10088.7394530708 0.0009868849 after 26 LBFGS steps Proposed step size: 0.0024876711 New energy: -10088.7394563174 LBFGS step = 0.002487671 Function value and RMS = -10088.7394563174 0.0009023163 after 27 LBFGS steps Proposed step size: 0.0006903378 New energy: -10088.7394586783 LBFGS step = 0.000690338 Function value and RMS = -10088.7394586783 0.0007828861 after 28 LBFGS steps Proposed step size: 0.0009098773 New energy: -10088.7394609759 LBFGS step = 0.000909877 Function value and RMS = -10088.7394609759 0.0008164096 after 29 LBFGS steps Proposed step size: 0.0009913618 New energy: -10088.7394632678 LBFGS step = 0.000991362 Function value and RMS = -10088.7394632678 0.0010312531 after 30 LBFGS steps Proposed step size: 0.0014132268 New energy: -10088.7394660050 LBFGS step = 0.001413227 Function value and RMS = -10088.7394660050 0.0008986069 after 31 LBFGS steps Proposed step size: 0.0011513515 New energy: -10088.7394683845 LBFGS step = 0.001151351 Function value and RMS = -10088.7394683845 0.0007773363 after 32 LBFGS steps Proposed step size: 0.0009574102 New energy: -10088.7394704474 LBFGS step = 0.000957410 Function value and RMS = -10088.7394704474 0.0007792015 after 33 LBFGS steps Proposed step size: 0.0012132438 New energy: -10088.7394728037 LBFGS step = 0.001213244 Function value and RMS = -10088.7394728037 0.0009977328 after 34 LBFGS steps Proposed step size: 0.0014506016 New energy: -10088.7394754933 LBFGS step = 0.001450602 Function value and RMS = -10088.7394754933 0.0008092623 after 35 LBFGS steps Proposed step size: 0.0014543957 New energy: -10088.7394780768 LBFGS step = 0.001454396 Function value and RMS = -10088.7394780768 0.0008063607 after 36 LBFGS steps Proposed step size: 0.0013646255 New energy: -10088.7394806445 LBFGS step = 0.001364625 Function value and RMS = -10088.7394806445 0.0010395207 after 37 LBFGS steps Proposed step size: 0.0010726817 New energy: -10088.7394831730 LBFGS step = 0.001072682 Function value and RMS = -10088.7394831730 0.0008654766 after 38 LBFGS steps Proposed step size: 0.0015817509 New energy: -10088.7394865612 LBFGS step = 0.001581751 Function value and RMS = -10088.7394865612 0.0008402730 after 39 LBFGS steps Proposed step size: 0.0016439958 New energy: -10088.7394891558 LBFGS step = 0.001643996 Function value and RMS = -10088.7394891558 0.0010672533 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007161280 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0010673 Beginning of optimization cycle 30. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78679 -7.79854 -7.77504 -10088.739493060857 -10088.739493037574 -10088.739489155822 Predicted gradient component = -0.0000116415 Function value and RMS = -7.7985387313 0.0010158251 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0658329900 ,factor on device: 0.0658329900 ,G norm: 0.0658329900 Proposed step size: 0.0065832990 D,D2,D3,E+,E-,E = -7.78306 -7.79820 -7.76793 -10088.739493059926 -10088.739493034780 -10088.739489155822 Predicted gradient component = -0.0000125729 New energy: -7.7981950045 LBFGS step = 0.000433398 Function value and RMS = -7.7981950045 0.0273172011 after 1 LBFGS steps Eigenvalue % change = 0.004407774 Proposed step size: 0.000414818 D,D2,D3,E+,E-,E = -7.78679 -7.79854 -7.77504 -10088.739493076690 -10088.739493021742 -10088.739489155822 Predicted gradient component = -0.0000274740 New energy: -7.7985394069 LBFGS step = 0.000414818 Function value and RMS = -7.7985394069 0.0002883864 after 2 LBFGS steps Eigenvalue % change = 0.004416242 Proposed step size: 0.000004336 D,D2,D3,E+,E-,E = -7.79517 -7.79854 -7.79180 -10088.739493073896 -10088.739493032917 -10088.739489155822 Predicted gradient component = -0.0000204891 New energy: -7.7985394657 LBFGS step = 0.000004336 Function value and RMS = -7.7985394657 0.0002468815 after 3 LBFGS steps Eigenvalue % change = 0.000000755 Diagonal inverse Hessian elements = 0.0004162813 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.798539 overlap 1.000000 EF step uphill of magnitude 0.000001 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000006 -7.798539 -0.000001 0.500000 0.000127 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7394891689 0.0010672533 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0014315663 New energy: -10088.7394917952 LBFGS step = 0.001431566 Function value and RMS = -10088.7394917952 0.0008822297 after 1 LBFGS steps Proposed step size: 0.0017423726 New energy: -10088.7394947913 LBFGS step = 0.001742373 Function value and RMS = -10088.7394947913 0.0008741643 after 2 LBFGS steps Proposed step size: 0.0013140505 New energy: -10088.7394975070 LBFGS step = 0.001314050 Function value and RMS = -10088.7394975070 0.0008903460 after 3 LBFGS steps Proposed step size: 0.0017344465 New energy: -10088.7395003298 LBFGS step = 0.001734447 Function value and RMS = -10088.7395003298 0.0010021059 after 4 LBFGS steps Proposed step size: 0.0014529821 New energy: -10088.7395028807 LBFGS step = 0.001452982 Function value and RMS = -10088.7395028807 0.0008649752 after 5 LBFGS steps Proposed step size: 0.0007633301 New energy: -10088.7395049492 LBFGS step = 0.000763330 Function value and RMS = -10088.7395049492 0.0007300256 after 6 LBFGS steps Proposed step size: 0.0013143247 New energy: -10088.7395075485 LBFGS step = 0.001314325 Function value and RMS = -10088.7395075485 0.0008747349 after 7 LBFGS steps Proposed step size: 0.0013236582 New energy: -10088.7395098386 LBFGS step = 0.001323658 Function value and RMS = -10088.7395098386 0.0009860870 after 8 LBFGS steps Proposed step size: 0.0013923137 New energy: -10088.7395125842 LBFGS step = 0.001392314 Function value and RMS = -10088.7395125842 0.0008441936 after 9 LBFGS steps Proposed step size: 0.0021851272 New energy: -10088.7395154862 LBFGS step = 0.002185127 Function value and RMS = -10088.7395154862 0.0011620512 after 10 LBFGS steps Proposed step size: 0.0011716554 New energy: -10088.7395177297 LBFGS step = 0.001171655 Function value and RMS = -10088.7395177297 0.0010611112 after 11 LBFGS steps Proposed step size: 0.0003943620 New energy: -10088.7395198317 LBFGS step = 0.000394362 Function value and RMS = -10088.7395198317 0.0008337297 after 12 LBFGS steps Proposed step size: 0.0014210169 New energy: -10088.7395234602 LBFGS step = 0.001421017 Function value and RMS = -10088.7395234602 0.0008187529 after 13 LBFGS steps Proposed step size: 0.0018995472 New energy: -10088.7395247798 LBFGS step = 0.001899547 Function value and RMS = -10088.7395247798 0.0017904018 after 14 LBFGS steps Proposed step size: 0.0004683584 New energy: -10088.7395273857 LBFGS step = 0.000468358 Function value and RMS = -10088.7395273857 0.0008948226 after 15 LBFGS steps Proposed step size: 0.0011557570 New energy: -10088.7395297857 LBFGS step = 0.001155757 Function value and RMS = -10088.7395297857 0.0007032241 after 16 LBFGS steps Proposed step size: 0.0012638934 New energy: -10088.7395318327 LBFGS step = 0.001263893 Function value and RMS = -10088.7395318327 0.0008254167 after 17 LBFGS steps Proposed step size: 0.0020745265 New energy: -10088.7395359529 LBFGS step = 0.002074527 Function value and RMS = -10088.7395359529 0.0009370274 after 18 LBFGS steps Proposed step size: 0.0051861890 New energy: -10088.7395285629 LBFGS step = 0.005186189 Function value and RMS = -10088.7395285629 0.0044853293 after 19 LBFGS steps Proposed step size: 0.0019398456 New energy: -10088.7395412354 LBFGS step = 0.001939846 Function value and RMS = -10088.7395412354 0.0007576049 after 20 LBFGS steps Proposed step size: 0.0001151371 New energy: -10088.7395424852 LBFGS step = 0.000115137 Function value and RMS = -10088.7395424852 0.0006144612 after 21 LBFGS steps Proposed step size: 0.0010367845 New energy: -10088.7395459414 LBFGS step = 0.001036785 Function value and RMS = -10088.7395459414 0.0007946459 after 22 LBFGS steps Proposed step size: 0.0018955153 New energy: -10088.7395482091 LBFGS step = 0.001895515 Function value and RMS = -10088.7395482091 0.0016189811 after 23 LBFGS steps Proposed step size: 0.0016371956 New energy: -10088.7395512238 LBFGS step = 0.001637196 Function value and RMS = -10088.7395512238 0.0008178394 after 24 LBFGS steps Proposed step size: 0.0015292338 New energy: -10088.7395533454 LBFGS step = 0.001529234 Function value and RMS = -10088.7395533454 0.0006313064 after 25 LBFGS steps Proposed step size: 0.0015562321 New energy: -10088.7395554790 LBFGS step = 0.001556232 Function value and RMS = -10088.7395554790 0.0008826456 after 26 LBFGS steps Proposed step size: 0.0019880117 New energy: -10088.7395577664 LBFGS step = 0.001988012 Function value and RMS = -10088.7395577664 0.0012710049 after 27 LBFGS steps Proposed step size: 0.0007498629 New energy: -10088.7395603135 LBFGS step = 0.000749863 Function value and RMS = -10088.7395603135 0.0008044454 after 28 LBFGS steps Proposed step size: 0.0005476995 New energy: -10088.7395629250 LBFGS step = 0.000547700 Function value and RMS = -10088.7395629250 0.0007313727 after 29 LBFGS steps Proposed step size: 0.0007620830 New energy: -10088.7395648193 LBFGS step = 0.000762083 Function value and RMS = -10088.7395648193 0.0010233731 after 30 LBFGS steps Proposed step size: 0.0012402703 New energy: -10088.7395673329 LBFGS step = 0.001240270 Function value and RMS = -10088.7395673329 0.0008598203 after 31 LBFGS steps Proposed step size: 0.0021801410 New energy: -10088.7395702004 LBFGS step = 0.002180141 Function value and RMS = -10088.7395702004 0.0009495097 after 32 LBFGS steps Proposed step size: 0.0019307158 New energy: -10088.7395724123 LBFGS step = 0.001930716 Function value and RMS = -10088.7395724123 0.0009761777 after 33 LBFGS steps Proposed step size: 0.0004681615 New energy: -10088.7395740952 LBFGS step = 0.000468161 Function value and RMS = -10088.7395740952 0.0007239012 after 34 LBFGS steps Proposed step size: 0.0009646438 New energy: -10088.7395767430 LBFGS step = 0.000964644 Function value and RMS = -10088.7395767430 0.0007622345 after 35 LBFGS steps Proposed step size: 0.0011518839 New energy: -10088.7395785656 LBFGS step = 0.001151884 Function value and RMS = -10088.7395785656 0.0012480066 after 36 LBFGS steps Proposed step size: 0.0008851428 New energy: -10088.7395808790 LBFGS step = 0.000885143 Function value and RMS = -10088.7395808790 0.0008565556 after 37 LBFGS steps Proposed step size: 0.0017110226 New energy: -10088.7395839877 LBFGS step = 0.001711023 Function value and RMS = -10088.7395839877 0.0007879720 after 38 LBFGS steps Proposed step size: 0.0013357142 New energy: -10088.7395858532 LBFGS step = 0.001335714 Function value and RMS = -10088.7395858532 0.0010212600 after 39 LBFGS steps Proposed step size: 0.0012747765 New energy: -10088.7395880604 LBFGS step = 0.001274776 Function value and RMS = -10088.7395880604 0.0008192789 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0010443085 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0008193 Beginning of optimization cycle 31. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.72905 -7.79501 -7.66309 -10088.739591935650 -10088.739591914229 -10088.739588060416 Predicted gradient component = -0.0000107102 Function value and RMS = -7.7950065606 0.0023459861 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1520372755 ,factor on device: 0.1520372755 ,G norm: 0.1520372755 Proposed step size: 0.0152037276 D,D2,D3,E+,E-,E = -7.72625 -7.78551 -7.66699 -10088.739591933787 -10088.739591913298 -10088.739588060416 Predicted gradient component = -0.0000102445 New energy: -7.7855101515 Function increased from -7.7950065606 to -7.7855101515 - reducing step size to 0.0002311533 D,D2,D3,E+,E-,E = -7.73091 -7.79494 -7.66687 -10088.739591946825 -10088.739591904916 -10088.739588060416 Predicted gradient component = -0.0000209548 New energy: -7.7949432325 LBFGS step = 0.000231153 Function value and RMS = -7.7949432325 0.0119999915 after 1 LBFGS steps Eigenvalue % change = 0.000812425 Proposed step size: 0.000184822 D,D2,D3,E+,E-,E = -7.73091 -7.79501 -7.66681 -10088.739591958001 -10088.739591893740 -10088.739588060416 Predicted gradient component = -0.0000321306 New energy: -7.7950103866 LBFGS step = 0.000184822 Function value and RMS = -7.7950103866 0.0006506260 after 2 LBFGS steps Eigenvalue % change = 0.000861500 Proposed step size: 0.000010209 D,D2,D3,E+,E-,E = -7.71135 -7.79501 -7.62769 -10088.739591932856 -10088.739591899328 -10088.739588060416 Predicted gradient component = -0.0000167638 New energy: -7.7950107643 LBFGS step = 0.000010209 Function value and RMS = -7.7950107643 0.0005089020 after 3 LBFGS steps Eigenvalue % change = 0.000004845 Proposed step size: 0.000055178 D,D2,D3,E+,E-,E = -7.71042 -7.79501 -7.62583 -10088.739591898397 -10088.739591932856 -10088.739588060416 Predicted gradient component = 0.0000172295 New energy: -7.7950114991 LBFGS step = 0.000055178 Function value and RMS = -7.7950114991 0.0008242998 after 4 LBFGS steps Eigenvalue % change = 0.000009427 Proposed step size: 0.000028816 D,D2,D3,E+,E-,E = -7.71321 -7.79501 -7.63142 -10088.739591938443 -10088.739591895603 -10088.739588060416 Predicted gradient component = -0.0000214204 New energy: -7.7950114802 LBFGS step = 0.000028816 Function value and RMS = -7.7950114802 0.0010073045 after 5 LBFGS steps Eigenvalue % change = 0.000000242 Proposed step size: 0.000015847 D,D2,D3,E+,E-,E = -7.73929 -7.79501 -7.68357 -10088.739591947757 -10088.739591912366 -10088.739588060416 Predicted gradient component = -0.0000176951 New energy: -7.7950118097 LBFGS step = 0.000015847 Function value and RMS = -7.7950118097 0.0002779650 after 6 LBFGS steps Eigenvalue % change = 0.000004227 Diagonal inverse Hessian elements = 0.0001772802 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.795012 overlap 1.000000 EF step uphill of magnitude 0.000001 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000004 -7.795012 -0.000001 0.500000 0.000124 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7395880418 0.0008192789 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0018122049 New energy: -10088.7395907985 LBFGS step = 0.001812205 Function value and RMS = -10088.7395907985 0.0011012960 after 1 LBFGS steps Proposed step size: 0.0011188583 New energy: -10088.7395931054 LBFGS step = 0.001118858 Function value and RMS = -10088.7395931054 0.0008661846 after 2 LBFGS steps Proposed step size: 0.0004525261 New energy: -10088.7395951208 LBFGS step = 0.000452526 Function value and RMS = -10088.7395951208 0.0007833028 after 3 LBFGS steps Proposed step size: 0.0017877285 New energy: -10088.7395978859 LBFGS step = 0.001787728 Function value and RMS = -10088.7395978859 0.0013770844 after 4 LBFGS steps Proposed step size: 0.0011917254 New energy: -10088.7396002822 LBFGS step = 0.001191725 Function value and RMS = -10088.7396002822 0.0009240539 after 5 LBFGS steps Proposed step size: 0.0006066310 New energy: -10088.7396019967 LBFGS step = 0.000606631 Function value and RMS = -10088.7396019967 0.0007688183 after 6 LBFGS steps Proposed step size: 0.0025797209 New energy: -10088.7396056717 LBFGS step = 0.002579721 Function value and RMS = -10088.7396056717 0.0009801330 after 7 LBFGS steps Proposed step size: 0.0019866037 New energy: -10088.7396069970 LBFGS step = 0.001986604 Function value and RMS = -10088.7396069970 0.0018375843 after 8 LBFGS steps Proposed step size: 0.0001081159 New energy: -10088.7396093532 LBFGS step = 0.000108116 Function value and RMS = -10088.7396093532 0.0008803697 after 9 LBFGS steps Proposed step size: 0.0004546864 New energy: -10088.7396115363 LBFGS step = 0.000454686 Function value and RMS = -10088.7396115363 0.0006038142 after 10 LBFGS steps Proposed step size: 0.0009087365 New energy: -10088.7396133868 LBFGS step = 0.000908736 Function value and RMS = -10088.7396133868 0.0007723180 after 11 LBFGS steps Proposed step size: 0.0017040331 New energy: -10088.7396164499 LBFGS step = 0.001704033 Function value and RMS = -10088.7396164499 0.0008169230 after 12 LBFGS steps Proposed step size: 0.0037889811 New energy: -10088.7396091847 LBFGS step = 0.003788981 Function value and RMS = -10088.7396091847 0.0043198461 after 13 LBFGS steps Proposed step size: 0.0010253990 New energy: -10088.7396203652 LBFGS step = 0.001025399 Function value and RMS = -10088.7396203652 0.0006733565 after 14 LBFGS steps Proposed step size: 0.0000562431 New energy: -10088.7396211773 LBFGS step = 0.000056243 Function value and RMS = -10088.7396211773 0.0005221666 after 15 LBFGS steps Proposed step size: 0.0009081660 New energy: -10088.7396237552 LBFGS step = 0.000908166 Function value and RMS = -10088.7396237552 0.0006416500 after 16 LBFGS steps Proposed step size: 0.0011746731 New energy: -10088.7396257687 LBFGS step = 0.001174673 Function value and RMS = -10088.7396257687 0.0009691345 after 17 LBFGS steps Proposed step size: 0.0019811825 New energy: -10088.7396280626 LBFGS step = 0.001981182 Function value and RMS = -10088.7396280626 0.0008148810 after 18 LBFGS steps Proposed step size: 0.0005070305 New energy: -10088.7396297967 LBFGS step = 0.000507030 Function value and RMS = -10088.7396297967 0.0006602668 after 19 LBFGS steps Proposed step size: 0.0006979172 New energy: -10088.7396318140 LBFGS step = 0.000697917 Function value and RMS = -10088.7396318140 0.0007518229 after 20 LBFGS steps Proposed step size: 0.0008910261 New energy: -10088.7396338023 LBFGS step = 0.000891026 Function value and RMS = -10088.7396338023 0.0009962411 after 21 LBFGS steps Proposed step size: 0.0014683866 New energy: -10088.7396360785 LBFGS step = 0.001468387 Function value and RMS = -10088.7396360785 0.0008300875 after 22 LBFGS steps Proposed step size: 0.0009733491 New energy: -10088.7396378275 LBFGS step = 0.000973349 Function value and RMS = -10088.7396378275 0.0006436988 after 23 LBFGS steps Proposed step size: 0.0010669094 New energy: -10088.7396396976 LBFGS step = 0.001066909 Function value and RMS = -10088.7396396976 0.0007636716 after 24 LBFGS steps Proposed step size: 0.0012615218 New energy: -10088.7396414792 LBFGS step = 0.001261522 Function value and RMS = -10088.7396414792 0.0010532419 after 25 LBFGS steps Proposed step size: 0.0010912415 New energy: -10088.7396434890 LBFGS step = 0.001091242 Function value and RMS = -10088.7396434890 0.0006711982 after 26 LBFGS steps Proposed step size: 0.0009153197 New energy: -10088.7396452175 LBFGS step = 0.000915320 Function value and RMS = -10088.7396452175 0.0006742978 after 27 LBFGS steps Proposed step size: 0.0008824012 New energy: -10088.7396467328 LBFGS step = 0.000882401 Function value and RMS = -10088.7396467328 0.0008638923 after 28 LBFGS steps Proposed step size: 0.0006761576 New energy: -10088.7396483384 LBFGS step = 0.000676158 Function value and RMS = -10088.7396483384 0.0007216406 after 29 LBFGS steps Proposed step size: 0.0015631264 New energy: -10088.7396504218 LBFGS step = 0.001563126 Function value and RMS = -10088.7396504218 0.0010339343 after 30 LBFGS steps Proposed step size: 0.0009220965 New energy: -10088.7396519575 LBFGS step = 0.000922097 Function value and RMS = -10088.7396519575 0.0007985729 after 31 LBFGS steps Proposed step size: 0.0001429461 New energy: -10088.7396529196 LBFGS step = 0.000142946 Function value and RMS = -10088.7396529196 0.0006454533 after 32 LBFGS steps Proposed step size: 0.0010566377 New energy: -10088.7396552227 LBFGS step = 0.001056638 Function value and RMS = -10088.7396552227 0.0008061817 after 33 LBFGS steps Proposed step size: 0.0012933880 New energy: -10088.7396562835 LBFGS step = 0.001293388 Function value and RMS = -10088.7396562835 0.0012253925 after 34 LBFGS steps Proposed step size: 0.0001993654 New energy: -10088.7396575836 LBFGS step = 0.000199365 Function value and RMS = -10088.7396575836 0.0006874118 after 35 LBFGS steps Proposed step size: 0.0008454266 New energy: -10088.7396593466 LBFGS step = 0.000845427 Function value and RMS = -10088.7396593466 0.0005744433 after 36 LBFGS steps Proposed step size: 0.0008178622 New energy: -10088.7396607166 LBFGS step = 0.000817862 Function value and RMS = -10088.7396607166 0.0006765091 after 37 LBFGS steps Proposed step size: 0.0017191788 New energy: -10088.7396633821 LBFGS step = 0.001719179 Function value and RMS = -10088.7396633821 0.0009920985 after 38 LBFGS steps Proposed step size: 0.0029269684 New energy: -10088.7396633979 LBFGS step = 0.002926968 Function value and RMS = -10088.7396633979 0.0018868393 after 39 LBFGS steps Proposed step size: 0.0009901999 New energy: -10088.7396663642 LBFGS step = 0.000990200 Function value and RMS = -10088.7396663642 0.0005110500 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003604515 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0005110 Beginning of optimization cycle 32. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.86688 -7.79664 -7.93712 -10088.739670294337 -10088.739670300856 -10088.739666364156 Predicted gradient component = 0.0000032596 Function value and RMS = -7.7966410728 0.0158698648 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.9723041260 ,factor on device: 0.9723041260 ,G norm: 1.0284847850 Proposed step size: 0.1028484785 D,D2,D3,E+,E-,E = 14.64505 14.74556 14.54454 -10088.739658924751 -10088.739659158513 -10088.739666364156 Predicted gradient component = 0.0001168810 New energy: 14.7455597556 Function increased from -7.7966410728 to 14.7455597556 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.63685 -7.57824 -7.69545 -10088.739670163952 -10088.739670201205 -10088.739666364156 Predicted gradient component = 0.0000186265 New energy: -7.5782429923 Function increased from -7.7966410728 to -7.5782429923 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.86595 -7.79538 -7.93652 -10088.739670298062 -10088.739670296200 -10088.739666364156 Predicted gradient component = -0.0000009313 New energy: -7.7953825150 Function increased from -7.7966410728 to -7.7953825150 - reducing step size to 0.0001000000 Warning: a step size cannot be found where the maximum allowed function increase is not exceeded Function value and RMS = -7.7953825150 0.0552517525 after 1 LBFGS steps Eigenvalue % change = 0.016144914 Proposed step size: 0.000077288 D,D2,D3,E+,E-,E = -7.85943 -7.79564 -7.92322 -10088.739670308307 -10088.739670279436 -10088.739666364156 Predicted gradient component = -0.0000144355 New energy: -7.7956438586 LBFGS step = 0.000077288 Function value and RMS = -7.7956438586 0.0497366297 after 2 LBFGS steps Eigenvalue % change = 0.003352431 Proposed step size: 0.000695126 D,D2,D3,E+,E-,E = -7.81659 -7.79676 -7.83642 -10088.739670290612 -10088.739670254290 -10088.739666364156 Predicted gradient component = -0.0000181608 New energy: -7.7967592623 LBFGS step = 0.000695126 Function value and RMS = -7.7967592623 0.0007013459 after 3 LBFGS steps Eigenvalue % change = 0.014305991 Proposed step size: 0.000009809 D,D2,D3,E+,E-,E = -7.86502 -7.79676 -7.93328 -10088.739670322277 -10088.739670271054 -10088.739666364156 Predicted gradient component = -0.0000256114 New energy: -7.7967596748 LBFGS step = 0.000009809 Function value and RMS = -7.7967596748 0.0006108031 after 4 LBFGS steps Eigenvalue % change = 0.000005291 Proposed step size: 0.000100361 D,D2,D3,E+,E-,E = -7.86036 -7.79676 -7.92396 -10088.739670309238 -10088.739670279436 -10088.739666364156 Predicted gradient component = -0.0000149012 New energy: -7.7967615294 LBFGS step = 0.000100361 Function value and RMS = -7.7967615294 0.0008601497 after 5 LBFGS steps Eigenvalue % change = 0.000023787 Proposed step size: 0.000075969 D,D2,D3,E+,E-,E = -7.88644 -7.79676 -7.97612 -10088.739670294337 -10088.739670320414 -10088.739666364156 Predicted gradient component = 0.0000130385 New energy: -7.7967601131 LBFGS step = 0.000075969 Function value and RMS = -7.7967601131 0.0026909970 after 6 LBFGS steps Eigenvalue % change = 0.000018165 Proposed step size: 0.000044080 D,D2,D3,E+,E-,E = -7.85198 -7.79676 -7.90720 -10088.739670292474 -10088.739670287818 -10088.739666364156 Predicted gradient component = -0.0000023283 New energy: -7.7967622186 LBFGS step = 0.000044080 Function value and RMS = -7.7967622186 0.0005334401 after 7 LBFGS steps Eigenvalue % change = 0.000027005 Proposed step size: 0.000010188 D,D2,D3,E+,E-,E = -7.84267 -7.79676 -7.88857 -10088.739670298062 -10088.739670272917 -10088.739666364156 Predicted gradient component = -0.0000125729 New energy: -7.7967624175 LBFGS step = 0.000010188 Function value and RMS = -7.7967624175 0.0004175416 after 8 LBFGS steps Eigenvalue % change = 0.000002551 Proposed step size: 0.000091135 D,D2,D3,E+,E-,E = -7.81287 -7.79676 -7.82897 -10088.739670275711 -10088.739670265466 -10088.739666364156 Predicted gradient component = -0.0000051223 New energy: -7.7967634512 LBFGS step = 0.000091135 Function value and RMS = -7.7967634512 0.0005188721 after 9 LBFGS steps Eigenvalue % change = 0.000013257 Proposed step size: 0.000050558 D,D2,D3,E+,E-,E = -7.86223 -7.79676 -7.92769 -10088.739670299925 -10088.739670290612 -10088.739666364156 Predicted gradient component = -0.0000046566 New energy: -7.7967638594 LBFGS step = 0.000050558 Function value and RMS = -7.7967638594 0.0004072446 after 10 LBFGS steps Eigenvalue % change = 0.000005236 Proposed step size: 0.000068454 D,D2,D3,E+,E-,E = -7.82963 -7.79676 -7.86249 -10088.739670281298 -10088.739670276642 -10088.739666364156 Predicted gradient component = -0.0000023283 New energy: -7.7967638820 LBFGS step = 0.000068454 Function value and RMS = -7.7967638820 0.0008309724 after 11 LBFGS steps Eigenvalue % change = 0.000000289 Proposed step size: 0.000016474 D,D2,D3,E+,E-,E = -7.82497 -7.79676 -7.85318 -10088.739670258015 -10088.739670295268 -10088.739666364156 Predicted gradient component = 0.0000186265 New energy: -7.7967641333 LBFGS step = 0.000016474 Function value and RMS = -7.7967641333 0.0002141543 after 12 LBFGS steps Eigenvalue % change = 0.000003224 Diagonal inverse Hessian elements = 0.0001578122 Reason for termination: Convergence achieved Smallest eigenvalue converged in 12 steps value is -7.796764 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.796764 0.000000 0.500000 0.000124 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7396663846 0.0005110500 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001374175 New energy: -10088.7396670710 LBFGS step = 0.000137417 Function value and RMS = -10088.7396670710 0.0004640085 after 1 LBFGS steps Proposed step size: 0.0003941639 New energy: -10088.7396686673 LBFGS step = 0.000394164 Function value and RMS = -10088.7396686673 0.0006595642 after 2 LBFGS steps Proposed step size: 0.0011161980 New energy: -10088.7396699488 LBFGS step = 0.001116198 Function value and RMS = -10088.7396699488 0.0013566813 after 3 LBFGS steps Proposed step size: 0.0010281742 New energy: -10088.7396719437 LBFGS step = 0.001028174 Function value and RMS = -10088.7396719437 0.0006907793 after 4 LBFGS steps Proposed step size: 0.0011386834 New energy: -10088.7396734189 LBFGS step = 0.001138683 Function value and RMS = -10088.7396734189 0.0005180846 after 5 LBFGS steps Proposed step size: 0.0010530021 New energy: -10088.7396746911 LBFGS step = 0.001053002 Function value and RMS = -10088.7396746911 0.0006256400 after 6 LBFGS steps Proposed step size: 0.0014230716 New energy: -10088.7396759260 LBFGS step = 0.001423072 Function value and RMS = -10088.7396759260 0.0012275633 after 7 LBFGS steps Proposed step size: 0.0005261784 New energy: -10088.7396775670 LBFGS step = 0.000526178 Function value and RMS = -10088.7396775670 0.0006299245 after 8 LBFGS steps Proposed step size: 0.0001320536 New energy: -10088.7396787908 LBFGS step = 0.000132054 Function value and RMS = -10088.7396787908 0.0005202167 after 9 LBFGS steps Proposed step size: 0.0003114988 New energy: -10088.7396801049 LBFGS step = 0.000311499 Function value and RMS = -10088.7396801049 0.0006182529 after 10 LBFGS steps Proposed step size: 0.0010243071 New energy: -10088.7396813054 LBFGS step = 0.001024307 Function value and RMS = -10088.7396813054 0.0012251231 after 11 LBFGS steps Proposed step size: 0.0007638514 New energy: -10088.7396830842 LBFGS step = 0.000763851 Function value and RMS = -10088.7396830842 0.0006690974 after 12 LBFGS steps Proposed step size: 0.0010321283 New energy: -10088.7396845836 LBFGS step = 0.001032128 Function value and RMS = -10088.7396845836 0.0005477668 after 13 LBFGS steps Proposed step size: 0.0011318870 New energy: -10088.7396860132 LBFGS step = 0.001131887 Function value and RMS = -10088.7396860132 0.0006599025 after 14 LBFGS steps Proposed step size: 0.0017161525 New energy: -10088.7396871084 LBFGS step = 0.001716153 Function value and RMS = -10088.7396871084 0.0013071886 after 15 LBFGS steps Proposed step size: 0.0003661925 New energy: -10088.7396888109 LBFGS step = 0.000366192 Function value and RMS = -10088.7396888109 0.0006487761 after 16 LBFGS steps Proposed step size: 0.0003077188 New energy: -10088.7396903913 LBFGS step = 0.000307719 Function value and RMS = -10088.7396903913 0.0005684438 after 17 LBFGS steps Proposed step size: 0.0005000458 New energy: -10088.7396915955 LBFGS step = 0.000500046 Function value and RMS = -10088.7396915955 0.0006435270 after 18 LBFGS steps Proposed step size: 0.0013813798 New energy: -10088.7396930875 LBFGS step = 0.001381380 Function value and RMS = -10088.7396930875 0.0013547181 after 19 LBFGS steps Proposed step size: 0.0009943932 New energy: -10088.7396950079 LBFGS step = 0.000994393 Function value and RMS = -10088.7396950079 0.0005988639 after 20 LBFGS steps Proposed step size: 0.0005980862 New energy: -10088.7396961814 LBFGS step = 0.000598086 Function value and RMS = -10088.7396961814 0.0004878211 after 21 LBFGS steps Proposed step size: 0.0009199204 New energy: -10088.7396973744 LBFGS step = 0.000919920 Function value and RMS = -10088.7396973744 0.0006247146 after 22 LBFGS steps Proposed step size: 0.0013903591 New energy: -10088.7396983234 LBFGS step = 0.001390359 Function value and RMS = -10088.7396983234 0.0013999866 after 23 LBFGS steps Proposed step size: 0.0003721160 New energy: -10088.7397000268 LBFGS step = 0.000372116 Function value and RMS = -10088.7397000268 0.0006801125 after 24 LBFGS steps Proposed step size: 0.0005313742 New energy: -10088.7397014396 LBFGS step = 0.000531374 Function value and RMS = -10088.7397014396 0.0005334140 after 25 LBFGS steps Proposed step size: 0.0006512836 New energy: -10088.7397025572 LBFGS step = 0.000651284 Function value and RMS = -10088.7397025572 0.0006287032 after 26 LBFGS steps Proposed step size: 0.0013930444 New energy: -10088.7397047561 LBFGS step = 0.001393044 Function value and RMS = -10088.7397047561 0.0007916333 after 27 LBFGS steps Proposed step size: 0.0031918963 New energy: -10088.7397039672 LBFGS step = 0.003191896 Function value and RMS = -10088.7397039672 0.0022905756 after 28 LBFGS steps Proposed step size: 0.0008519484 New energy: -10088.7397077298 LBFGS step = 0.000851948 Function value and RMS = -10088.7397077298 0.0005368618 after 29 LBFGS steps Proposed step size: 0.0000374583 New energy: -10088.7397083919 LBFGS step = 0.000037458 Function value and RMS = -10088.7397083919 0.0004682173 after 30 LBFGS steps Proposed step size: 0.0006282134 New energy: -10088.7397100618 LBFGS step = 0.000628213 Function value and RMS = -10088.7397100618 0.0006472819 after 31 LBFGS steps Proposed step size: 0.0013302867 New energy: -10088.7397119189 LBFGS step = 0.001330287 Function value and RMS = -10088.7397119189 0.0010647232 after 32 LBFGS steps Proposed step size: 0.0021187196 New energy: -10088.7397140060 LBFGS step = 0.002118720 Function value and RMS = -10088.7397140060 0.0008201859 after 33 LBFGS steps Proposed step size: 0.0009894066 New energy: -10088.7397156497 LBFGS step = 0.000989407 Function value and RMS = -10088.7397156497 0.0005830605 after 34 LBFGS steps Proposed step size: 0.0016497112 New energy: -10088.7397176968 LBFGS step = 0.001649711 Function value and RMS = -10088.7397176968 0.0009087140 after 35 LBFGS steps Proposed step size: 0.0009559163 New energy: -10088.7397192027 LBFGS step = 0.000955916 Function value and RMS = -10088.7397192027 0.0009567157 after 36 LBFGS steps Proposed step size: 0.0009101866 New energy: -10088.7397210915 LBFGS step = 0.000910187 Function value and RMS = -10088.7397210915 0.0008455796 after 37 LBFGS steps Proposed step size: 0.0025222040 New energy: -10088.7397235855 LBFGS step = 0.002522204 Function value and RMS = -10088.7397235855 0.0016260361 after 38 LBFGS steps Proposed step size: 0.0011459373 New energy: -10088.7397258990 LBFGS step = 0.001145937 Function value and RMS = -10088.7397258990 0.0007963449 after 39 LBFGS steps Proposed step size: 0.0000390106 New energy: -10088.7397269858 LBFGS step = 0.000039011 Function value and RMS = -10088.7397269858 0.0006381156 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0010556317 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0006381 Beginning of optimization cycle 33. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77654 -7.79815 -7.75494 -10088.739730891772 -10088.739730856381 -10088.739726985805 Predicted gradient component = -0.0000176951 Function value and RMS = -7.7981456687 0.0014305216 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0927083986 ,factor on device: 0.0927083986 ,G norm: 0.0927083986 Proposed step size: 0.0092708399 D,D2,D3,E+,E-,E = -7.85198 -7.79686 -7.90710 -10088.739730915055 -10088.739730908535 -10088.739726985805 Predicted gradient component = -0.0000032596 New energy: -7.7968635636 Function increased from -7.7981456687 to -7.7968635636 - reducing step size to 0.0000859485 D,D2,D3,E+,E-,E = -7.75140 -7.79814 -7.70466 -10088.739730853587 -10088.739730869420 -10088.739726985805 Predicted gradient component = 0.0000079162 New energy: -7.7981399813 LBFGS step = 0.000085948 Function value and RMS = -7.7981399813 0.0040031508 after 1 LBFGS steps Eigenvalue % change = 0.000072933 Proposed step size: 0.000057833 D,D2,D3,E+,E-,E = -7.78399 -7.79815 -7.76984 -10088.739730880596 -10088.739730875008 -10088.739726985805 Predicted gradient component = -0.0000027940 New energy: -7.7981470906 LBFGS step = 0.000057833 Function value and RMS = -7.7981470906 0.0004210510 after 2 LBFGS steps Eigenvalue % change = 0.000091166 Proposed step size: 0.000006507 D,D2,D3,E+,E-,E = -7.76164 -7.79815 -7.72514 -10088.739730865695 -10088.739730867557 -10088.739726985805 Predicted gradient component = 0.0000009313 New energy: -7.7981472513 LBFGS step = 0.000006507 Function value and RMS = -7.7981472513 0.0003205379 after 3 LBFGS steps Eigenvalue % change = 0.000002062 Proposed step size: 0.000032654 D,D2,D3,E+,E-,E = -7.76164 -7.79815 -7.72514 -10088.739730889909 -10088.739730843343 -10088.739726985805 Predicted gradient component = -0.0000232831 New energy: -7.7981474910 LBFGS step = 0.000032654 Function value and RMS = -7.7981474910 0.0005284339 after 4 LBFGS steps Eigenvalue % change = 0.000003073 Proposed step size: 0.000013901 D,D2,D3,E+,E-,E = -7.80728 -7.79815 -7.81641 -10088.739730892703 -10088.739730886184 -10088.739726985805 Predicted gradient component = -0.0000032596 New energy: -7.7981475241 LBFGS step = 0.000013901 Function value and RMS = -7.7981475241 0.0005015282 after 5 LBFGS steps Eigenvalue % change = 0.000000425 Proposed step size: 0.000006747 D,D2,D3,E+,E-,E = -7.77654 -7.79815 -7.75494 -10088.739730873145 -10088.739730875008 -10088.739726985805 Predicted gradient component = 0.0000009313 New energy: -7.7981475926 LBFGS step = 0.000006747 Function value and RMS = -7.7981475926 0.0001862814 after 6 LBFGS steps Eigenvalue % change = 0.000000878 Diagonal inverse Hessian elements = 0.0001775225 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.798148 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798148 0.000000 0.500000 0.000188 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7397269933 0.0006381156 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0013224150 New energy: -10088.7397296578 LBFGS step = 0.001322415 Function value and RMS = -10088.7397296578 0.0008848740 after 1 LBFGS steps Proposed step size: 0.0020334842 New energy: -10088.7397304187 LBFGS step = 0.002033484 Function value and RMS = -10088.7397304187 0.0015161891 after 2 LBFGS steps Proposed step size: 0.0000330725 New energy: -10088.7397319647 LBFGS step = 0.000033073 Function value and RMS = -10088.7397319647 0.0007056364 after 3 LBFGS steps Proposed step size: 0.0006780072 New energy: -10088.7397334650 LBFGS step = 0.000678007 Function value and RMS = -10088.7397334650 0.0005220390 after 4 LBFGS steps Proposed step size: 0.0012519817 New energy: -10088.7397350399 LBFGS step = 0.001251982 Function value and RMS = -10088.7397350399 0.0007436757 after 5 LBFGS steps Proposed step size: 0.0016527602 New energy: -10088.7397374799 LBFGS step = 0.001652760 Function value and RMS = -10088.7397374799 0.0007967380 after 6 LBFGS steps Proposed step size: 0.0038706229 New energy: -10088.7397353593 LBFGS step = 0.003870623 Function value and RMS = -10088.7397353593 0.0033765548 after 7 LBFGS steps Proposed step size: 0.0004461725 New energy: -10088.7397417696 LBFGS step = 0.000446172 Function value and RMS = -10088.7397417696 0.0007367989 after 8 LBFGS steps Proposed step size: 0.0000631237 New energy: -10088.7397428872 LBFGS step = 0.000063124 Function value and RMS = -10088.7397428872 0.0004675097 after 9 LBFGS steps Proposed step size: 0.0007525938 New energy: -10088.7397447387 LBFGS step = 0.000752594 Function value and RMS = -10088.7397447387 0.0006220486 after 10 LBFGS steps Proposed step size: 0.0012375880 New energy: -10088.7397467913 LBFGS step = 0.001237588 Function value and RMS = -10088.7397467913 0.0007122410 after 11 LBFGS steps Proposed step size: 0.0044510676 New energy: -10088.7397422902 LBFGS step = 0.004451068 Function value and RMS = -10088.7397422902 0.0039711908 after 12 LBFGS steps Proposed step size: 0.0003622867 New energy: -10088.7397518009 LBFGS step = 0.000362287 Function value and RMS = -10088.7397518009 0.0007096159 after 13 LBFGS steps Proposed step size: 0.0003130981 New energy: -10088.7397527909 LBFGS step = 0.000313098 Function value and RMS = -10088.7397527909 0.0005057245 after 14 LBFGS steps Proposed step size: 0.0014745216 New energy: -10088.7397549534 LBFGS step = 0.001474522 Function value and RMS = -10088.7397549534 0.0006093170 after 15 LBFGS steps Proposed step size: 0.0018011710 New energy: -10088.7397570871 LBFGS step = 0.001801171 Function value and RMS = -10088.7397570871 0.0011416064 after 16 LBFGS steps Proposed step size: 0.0024619003 New energy: -10088.7397599574 LBFGS step = 0.002461900 Function value and RMS = -10088.7397599574 0.0007445233 after 17 LBFGS steps Proposed step size: 0.0011911264 New energy: -10088.7397623593 LBFGS step = 0.001191126 Function value and RMS = -10088.7397623593 0.0006216871 after 18 LBFGS steps Proposed step size: 0.0023699189 New energy: -10088.7397641269 LBFGS step = 0.002369919 Function value and RMS = -10088.7397641269 0.0017496857 after 19 LBFGS steps Proposed step size: 0.0004554728 New energy: -10088.7397669340 LBFGS step = 0.000455473 Function value and RMS = -10088.7397669340 0.0007918106 after 20 LBFGS steps Proposed step size: 0.0003571501 New energy: -10088.7397684259 LBFGS step = 0.000357150 Function value and RMS = -10088.7397684259 0.0007054102 after 21 LBFGS steps Proposed step size: 0.0018945592 New energy: -10088.7397714872 LBFGS step = 0.001894559 Function value and RMS = -10088.7397714872 0.0008194101 after 22 LBFGS steps Proposed step size: 0.0021913163 New energy: -10088.7397736320 LBFGS step = 0.002191316 Function value and RMS = -10088.7397736320 0.0015038731 after 23 LBFGS steps Proposed step size: 0.0019301625 New energy: -10088.7397764297 LBFGS step = 0.001930162 Function value and RMS = -10088.7397764297 0.0008340688 after 24 LBFGS steps Proposed step size: 0.0018292672 New energy: -10088.7397789517 LBFGS step = 0.001829267 Function value and RMS = -10088.7397789517 0.0006412800 after 25 LBFGS steps Proposed step size: 0.0013774933 New energy: -10088.7397807911 LBFGS step = 0.001377493 Function value and RMS = -10088.7397807911 0.0009479635 after 26 LBFGS steps Proposed step size: 0.0014480745 New energy: -10088.7397828028 LBFGS step = 0.001448074 Function value and RMS = -10088.7397828028 0.0008591655 after 27 LBFGS steps Proposed step size: 0.0010048515 New energy: -10088.7397848284 LBFGS step = 0.001004852 Function value and RMS = -10088.7397848284 0.0007013265 after 28 LBFGS steps Proposed step size: 0.0018590992 New energy: -10088.7397868615 LBFGS step = 0.001859099 Function value and RMS = -10088.7397868615 0.0011841695 after 29 LBFGS steps Proposed step size: 0.0006750824 New energy: -10088.7397887781 LBFGS step = 0.000675082 Function value and RMS = -10088.7397887781 0.0007593564 after 30 LBFGS steps Proposed step size: 0.0007906327 New energy: -10088.7397903595 LBFGS step = 0.000790633 Function value and RMS = -10088.7397903595 0.0007389612 after 31 LBFGS steps Proposed step size: 0.0020077043 New energy: -10088.7397928322 LBFGS step = 0.002007704 Function value and RMS = -10088.7397928322 0.0009456227 after 32 LBFGS steps Proposed step size: 0.0025499035 New energy: -10088.7397938929 LBFGS step = 0.002549904 Function value and RMS = -10088.7397938929 0.0016880583 after 33 LBFGS steps Proposed step size: 0.0000489792 New energy: -10088.7397960611 LBFGS step = 0.000048979 Function value and RMS = -10088.7397960611 0.0007224811 after 34 LBFGS steps Proposed step size: 0.0003273159 New energy: -10088.7397973835 LBFGS step = 0.000327316 Function value and RMS = -10088.7397973835 0.0005872884 after 35 LBFGS steps Proposed step size: 0.0008535919 New energy: -10088.7397991158 LBFGS step = 0.000853592 Function value and RMS = -10088.7397991158 0.0007669597 after 36 LBFGS steps Proposed step size: 0.0017214645 New energy: -10088.7398016825 LBFGS step = 0.001721464 Function value and RMS = -10088.7398016825 0.0008493116 after 37 LBFGS steps Proposed step size: 0.0042933757 New energy: -10088.7397977645 LBFGS step = 0.004293376 Function value and RMS = -10088.7397977645 0.0035116061 after 38 LBFGS steps Proposed step size: 0.0010025716 New energy: -10088.7398054171 LBFGS step = 0.001002572 Function value and RMS = -10088.7398054171 0.0006718606 after 39 LBFGS steps Proposed step size: 0.0001800161 New energy: -10088.7398062861 LBFGS step = 0.000180016 Function value and RMS = -10088.7398062861 0.0005178091 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006153885 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0005178 Beginning of optimization cycle 34. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.91997 -7.79478 -8.04516 -10088.739810248837 -10088.739810243249 -10088.739806286059 Predicted gradient component = -0.0000027940 Function value and RMS = -7.7947784941 0.0102994364 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.6674797655 ,factor on device: 0.6674797655 ,G norm: 0.6674797655 Proposed step size: 0.0667479766 D,D2,D3,E+,E-,E = -3.44589 -3.30710 -3.58469 -10088.739808025770 -10088.739807992242 -10088.739806286059 Predicted gradient component = -0.0000167638 New energy: -3.3071010553 Function increased from -7.7947784941 to -3.3071010553 - reducing step size to 0.0044552924 D,D2,D3,E+,E-,E = -7.81193 -7.75249 -7.87138 -10088.739810194820 -10088.739810189232 -10088.739806286059 Predicted gradient component = -0.0000027940 New energy: -7.7524899849 Function increased from -7.7947784941 to -7.7524899849 - reducing step size to 0.0004455292 D,D2,D3,E+,E-,E = -7.88458 -7.79462 -7.97453 -10088.739810224622 -10088.739810232073 -10088.739806286059 Predicted gradient component = 0.0000037253 New energy: -7.7946232392 LBFGS step = 0.000445529 Function value and RMS = -7.7946232392 0.0215179371 after 1 LBFGS steps Eigenvalue % change = 0.001991820 Proposed step size: 0.000296983 D,D2,D3,E+,E-,E = -7.91997 -7.79483 -8.04511 -10088.739810262807 -10088.739810229279 -10088.739806286059 Predicted gradient component = -0.0000167638 New energy: -7.7948289119 LBFGS step = 0.000296983 Function value and RMS = -7.7948289119 0.0010064420 after 2 LBFGS steps Eigenvalue % change = 0.002638578 Proposed step size: 0.000014055 D,D2,D3,E+,E-,E = -7.90972 -7.79483 -8.02462 -10088.739810236730 -10088.739810245112 -10088.739806286059 Predicted gradient component = 0.0000041910 New energy: -7.7948297437 LBFGS step = 0.000014055 Function value and RMS = -7.7948297437 0.0008280510 after 3 LBFGS steps Eigenvalue % change = 0.000010671 Proposed step size: 0.000094783 D,D2,D3,E+,E-,E = -7.88085 -7.79483 -7.96687 -10088.739810226485 -10088.739810226485 -10088.739806286059 Predicted gradient component = 0.0000000000 New energy: -7.7948320416 LBFGS step = 0.000094783 Function value and RMS = -7.7948320416 0.0010410199 after 4 LBFGS steps Eigenvalue % change = 0.000029479 Proposed step size: 0.000059100 D,D2,D3,E+,E-,E = -7.92369 -7.79483 -8.05255 -10088.739810264669 -10088.739810231142 -10088.739806286059 Predicted gradient component = -0.0000167638 New energy: -7.7948305951 LBFGS step = 0.000059100 Function value and RMS = -7.7948305951 0.0025994808 after 5 LBFGS steps Eigenvalue % change = 0.000018556 Proposed step size: 0.000039660 D,D2,D3,E+,E-,E = -7.88830 -7.79483 -7.98177 -10088.739810228348 -10088.739810232073 -10088.739806286059 Predicted gradient component = 0.0000018626 New energy: -7.7948326279 LBFGS step = 0.000039660 Function value and RMS = -7.7948326279 0.0003807842 after 6 LBFGS steps Eigenvalue % change = 0.000026078 Proposed step size: 0.000005614 D,D2,D3,E+,E-,E = -7.87806 -7.79483 -7.96128 -10088.739810218103 -10088.739810232073 -10088.739806286059 Predicted gradient component = 0.0000069849 New energy: -7.7948327453 LBFGS step = 0.000005614 Function value and RMS = -7.7948327453 0.0002915043 after 7 LBFGS steps Eigenvalue % change = 0.000001506 Diagonal inverse Hessian elements = 0.0003374828 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.794833 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000001 -7.794833 -0.000000 0.500000 0.000130 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7398063084 0.0005178091 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0013360228 New energy: -10088.7398086442 LBFGS step = 0.001336023 Function value and RMS = -10088.7398086442 0.0007136551 after 1 LBFGS steps Proposed step size: 0.0014994907 New energy: -10088.7398109287 LBFGS step = 0.001499491 Function value and RMS = -10088.7398109287 0.0008720633 after 2 LBFGS steps Proposed step size: 0.0043002308 New energy: -10088.7398117995 LBFGS step = 0.004300231 Function value and RMS = -10088.7398117995 0.0019531103 after 3 LBFGS steps Proposed step size: 0.0005687422 New energy: -10088.7398152081 LBFGS step = 0.000568742 Function value and RMS = -10088.7398152081 0.0005717882 after 4 LBFGS steps Proposed step size: 0.0001059802 New energy: -10088.7398161571 LBFGS step = 0.000105980 Function value and RMS = -10088.7398161571 0.0005644920 after 5 LBFGS steps Proposed step size: 0.0007071730 New energy: -10088.7398180673 LBFGS step = 0.000707173 Function value and RMS = -10088.7398180673 0.0007315677 after 6 LBFGS steps Proposed step size: 0.0022023600 New energy: -10088.7398187723 LBFGS step = 0.002202360 Function value and RMS = -10088.7398187723 0.0020588393 after 7 LBFGS steps Proposed step size: 0.0007474000 New energy: -10088.7398218689 LBFGS step = 0.000747400 Function value and RMS = -10088.7398218689 0.0007425401 after 8 LBFGS steps Proposed step size: 0.0010110386 New energy: -10088.7398232091 LBFGS step = 0.001011039 Function value and RMS = -10088.7398232091 0.0005352298 after 9 LBFGS steps Proposed step size: 0.0015566587 New energy: -10088.7398247337 LBFGS step = 0.001556659 Function value and RMS = -10088.7398247337 0.0006701855 after 10 LBFGS steps Proposed step size: 0.0018690944 New energy: -10088.7398268757 LBFGS step = 0.001869094 Function value and RMS = -10088.7398268757 0.0007832787 after 11 LBFGS steps Proposed step size: 0.0045306945 New energy: -10088.7398259826 LBFGS step = 0.004530695 Function value and RMS = -10088.7398259826 0.0026565503 after 12 LBFGS steps Proposed step size: 0.0010676358 New energy: -10088.7398310071 LBFGS step = 0.001067636 Function value and RMS = -10088.7398310071 0.0006134493 after 13 LBFGS steps Proposed step size: 0.0003464297 New energy: -10088.7398320241 LBFGS step = 0.000346430 Function value and RMS = -10088.7398320241 0.0005285955 after 14 LBFGS steps Proposed step size: 0.0004483250 New energy: -10088.7398339584 LBFGS step = 0.000448325 Function value and RMS = -10088.7398339584 0.0006799870 after 15 LBFGS steps Proposed step size: 0.0016733159 New energy: -10088.7398356013 LBFGS step = 0.001673316 Function value and RMS = -10088.7398356013 0.0015492379 after 16 LBFGS steps Proposed step size: 0.0014727293 New energy: -10088.7398380935 LBFGS step = 0.001472729 Function value and RMS = -10088.7398380935 0.0007033836 after 17 LBFGS steps Proposed step size: 0.0016316536 New energy: -10088.7398396600 LBFGS step = 0.001631654 Function value and RMS = -10088.7398396600 0.0005464525 after 18 LBFGS steps Proposed step size: 0.0016388212 New energy: -10088.7398412144 LBFGS step = 0.001638821 Function value and RMS = -10088.7398412144 0.0006692503 after 19 LBFGS steps Proposed step size: 0.0020887431 New energy: -10088.7398427231 LBFGS step = 0.002088743 Function value and RMS = -10088.7398427231 0.0012985977 after 20 LBFGS steps Proposed step size: 0.0012256960 New energy: -10088.7398448642 LBFGS step = 0.001225696 Function value and RMS = -10088.7398448642 0.0006835315 after 21 LBFGS steps Proposed step size: 0.0002166396 New energy: -10088.7398464847 LBFGS step = 0.000216640 Function value and RMS = -10088.7398464847 0.0005647441 after 22 LBFGS steps Proposed step size: 0.0004625154 New energy: -10088.7398482198 LBFGS step = 0.000462515 Function value and RMS = -10088.7398482198 0.0007775831 after 23 LBFGS steps Proposed step size: 0.0016408550 New energy: -10088.7398496978 LBFGS step = 0.001640855 Function value and RMS = -10088.7398496978 0.0014059140 after 24 LBFGS steps Proposed step size: 0.0007562359 New energy: -10088.7398516824 LBFGS step = 0.000756236 Function value and RMS = -10088.7398516824 0.0007316192 after 25 LBFGS steps Proposed step size: 0.0016801330 New energy: -10088.7398535432 LBFGS step = 0.001680133 Function value and RMS = -10088.7398535432 0.0006064885 after 26 LBFGS steps Proposed step size: 0.0014202994 New energy: -10088.7398547996 LBFGS step = 0.001420299 Function value and RMS = -10088.7398547996 0.0007108417 after 27 LBFGS steps Proposed step size: 0.0025507315 New energy: -10088.7398566250 LBFGS step = 0.002550732 Function value and RMS = -10088.7398566250 0.0016165814 after 28 LBFGS steps Proposed step size: 0.0013322674 New energy: -10088.7398590427 LBFGS step = 0.001332267 Function value and RMS = -10088.7398590427 0.0006866618 after 29 LBFGS steps Proposed step size: 0.0001120877 New energy: -10088.7398603735 LBFGS step = 0.000112088 Function value and RMS = -10088.7398603735 0.0005492832 after 30 LBFGS steps Proposed step size: 0.0002779981 New energy: -10088.7398619941 LBFGS step = 0.000277998 Function value and RMS = -10088.7398619941 0.0006872156 after 31 LBFGS steps Proposed step size: 0.0014139801 New energy: -10088.7398634208 LBFGS step = 0.001413980 Function value and RMS = -10088.7398634208 0.0013573216 after 32 LBFGS steps Proposed step size: 0.0008593995 New energy: -10088.7398652807 LBFGS step = 0.000859399 Function value and RMS = -10088.7398652807 0.0007344664 after 33 LBFGS steps Proposed step size: 0.0016054329 New energy: -10088.7398672141 LBFGS step = 0.001605433 Function value and RMS = -10088.7398672141 0.0005624472 after 34 LBFGS steps Proposed step size: 0.0014346947 New energy: -10088.7398685701 LBFGS step = 0.001434695 Function value and RMS = -10088.7398685701 0.0006843595 after 35 LBFGS steps Proposed step size: 0.0027593276 New energy: -10088.7398701021 LBFGS step = 0.002759328 Function value and RMS = -10088.7398701021 0.0014048010 after 36 LBFGS steps Proposed step size: 0.0010955730 New energy: -10088.7398722516 LBFGS step = 0.001095573 Function value and RMS = -10088.7398722516 0.0007031984 after 37 LBFGS steps Proposed step size: 0.0002746688 New energy: -10088.7398737269 LBFGS step = 0.000274669 Function value and RMS = -10088.7398737269 0.0005982083 after 38 LBFGS steps Proposed step size: 0.0006323973 New energy: -10088.7398753865 LBFGS step = 0.000632397 Function value and RMS = -10088.7398753865 0.0006896169 after 39 LBFGS steps Proposed step size: 0.0018791584 New energy: -10088.7398768570 LBFGS step = 0.001879158 Function value and RMS = -10088.7398768570 0.0014867047 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004885774 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0014867 Beginning of optimization cycle 35. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.70018 -7.79502 -7.60533 -10088.739880678244 -10088.739880735986 -10088.739876857027 Predicted gradient component = 0.0000288710 Function value and RMS = -7.7950242597 0.0067786908 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.4393093738 ,factor on device: 0.4393093738 ,G norm: 0.4393093738 Proposed step size: 0.0439309374 D,D2,D3,E+,E-,E = -6.86944 -6.94811 -6.79076 -10088.739880321547 -10088.739880261943 -10088.739876857027 Predicted gradient component = -0.0000298023 New energy: -6.9481138765 Function increased from -7.7950242597 to -6.9481138765 - reducing step size to 0.0019299273 D,D2,D3,E+,E-,E = -7.73184 -7.78731 -7.67637 -10088.739880710840 -10088.739880735055 -10088.739876857027 Predicted gradient component = 0.0000121072 New energy: -7.7873149601 Function increased from -7.7950242597 to -7.7873149601 - reducing step size to 0.0001929927 D,D2,D3,E+,E-,E = -7.71414 -7.79502 -7.63327 -10088.739880691282 -10088.739880736917 -10088.739876857027 Predicted gradient component = 0.0000228174 New energy: -7.7950234648 LBFGS step = 0.000192993 Function value and RMS = -7.7950234648 0.0070635472 after 1 LBFGS steps Eigenvalue % change = 0.000010197 Proposed step size: 0.000096811 D,D2,D3,E+,E-,E = -7.68621 -7.79505 -7.57736 -10088.739880672656 -10088.739880727604 -10088.739876857027 Predicted gradient component = 0.0000274740 New energy: -7.7950456287 LBFGS step = 0.000096811 Function value and RMS = -7.7950456287 0.0004465523 after 2 LBFGS steps Eigenvalue % change = 0.000284332 Proposed step size: 0.000006233 D,D2,D3,E+,E-,E = -7.70669 -7.79505 -7.61834 -10088.739880690351 -10088.739880730398 -10088.739876857027 Predicted gradient component = 0.0000200234 New energy: -7.7950457849 LBFGS step = 0.000006233 Function value and RMS = -7.7950457849 0.0003846516 after 3 LBFGS steps Eigenvalue % change = 0.000002005 Proposed step size: 0.000055750 D,D2,D3,E+,E-,E = -7.68341 -7.79505 -7.57178 -10088.739880680107 -10088.739880717359 -10088.739876857027 Predicted gradient component = 0.0000186265 New energy: -7.7950464742 LBFGS step = 0.000055750 Function value and RMS = -7.7950464742 0.0004413069 after 4 LBFGS steps Eigenvalue % change = 0.000008843 Proposed step size: 0.000045625 D,D2,D3,E+,E-,E = -7.68714 -7.79505 -7.57923 -10088.739880683832 -10088.739880717359 -10088.739876857027 Predicted gradient component = 0.0000167638 New energy: -7.7950457941 LBFGS step = 0.000045625 Function value and RMS = -7.7950457941 0.0016733391 after 5 LBFGS steps Eigenvalue % change = 0.000008725 Proposed step size: 0.000026015 D,D2,D3,E+,E-,E = -7.66851 -7.79505 -7.54197 -10088.739880654961 -10088.739880727604 -10088.739876857027 Predicted gradient component = 0.0000363216 New energy: -7.7950466724 LBFGS step = 0.000026015 Function value and RMS = -7.7950466724 0.0002357205 after 6 LBFGS steps Eigenvalue % change = 0.000011267 Diagonal inverse Hessian elements = 0.0001612955 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.795047 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000002 -7.795047 -0.000000 0.500000 0.000141 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7398768505 0.0014867047 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0009934650 New energy: -10088.7398790447 LBFGS step = 0.000993465 Function value and RMS = -10088.7398790447 0.0007762272 after 1 LBFGS steps Proposed step size: 0.0015609806 New energy: -10088.7398809856 LBFGS step = 0.001560981 Function value and RMS = -10088.7398809856 0.0006185132 after 2 LBFGS steps Proposed step size: 0.0016825785 New energy: -10088.7398826117 LBFGS step = 0.001682578 Function value and RMS = -10088.7398826117 0.0007130800 after 3 LBFGS steps Proposed step size: 0.0026969260 New energy: -10088.7398841726 LBFGS step = 0.002696926 Function value and RMS = -10088.7398841726 0.0014750169 after 4 LBFGS steps Proposed step size: 0.0013623602 New energy: -10088.7398865065 LBFGS step = 0.001362360 Function value and RMS = -10088.7398865065 0.0006724845 after 5 LBFGS steps Proposed step size: 0.0003924965 New energy: -10088.7398878317 LBFGS step = 0.000392496 Function value and RMS = -10088.7398878317 0.0005469277 after 6 LBFGS steps Proposed step size: 0.0006621906 New energy: -10088.7398893768 LBFGS step = 0.000662191 Function value and RMS = -10088.7398893768 0.0006767779 after 7 LBFGS steps Proposed step size: 0.0017279446 New energy: -10088.7398906518 LBFGS step = 0.001727945 Function value and RMS = -10088.7398906518 0.0013944874 after 8 LBFGS steps Proposed step size: 0.0008427597 New energy: -10088.7398925070 LBFGS step = 0.000842760 Function value and RMS = -10088.7398925070 0.0006929411 after 9 LBFGS steps Proposed step size: 0.0011609884 New energy: -10088.7398940232 LBFGS step = 0.001160988 Function value and RMS = -10088.7398940232 0.0005364984 after 10 LBFGS steps Proposed step size: 0.0011564016 New energy: -10088.7398951994 LBFGS step = 0.001156402 Function value and RMS = -10088.7398951994 0.0006012764 after 11 LBFGS steps Proposed step size: 0.0020674139 New energy: -10088.7398965815 LBFGS step = 0.002067414 Function value and RMS = -10088.7398965815 0.0012184610 after 12 LBFGS steps Proposed step size: 0.0012090468 New energy: -10088.7398983547 LBFGS step = 0.001209047 Function value and RMS = -10088.7398983547 0.0006154215 after 13 LBFGS steps Proposed step size: 0.0004479186 New energy: -10088.7398996316 LBFGS step = 0.000447919 Function value and RMS = -10088.7398996316 0.0005197850 after 14 LBFGS steps Proposed step size: 0.0006938285 New energy: -10088.7399011245 LBFGS step = 0.000693828 Function value and RMS = -10088.7399011245 0.0006439524 after 15 LBFGS steps Proposed step size: 0.0016538652 New energy: -10088.7399018537 LBFGS step = 0.001653865 Function value and RMS = -10088.7399018537 0.0014293323 after 16 LBFGS steps Proposed step size: 0.0002942328 New energy: -10088.7399036251 LBFGS step = 0.000294233 Function value and RMS = -10088.7399036251 0.0006364325 after 17 LBFGS steps Proposed step size: 0.0007335684 New energy: -10088.7399049150 LBFGS step = 0.000733568 Function value and RMS = -10088.7399049150 0.0005196315 after 18 LBFGS steps Proposed step size: 0.0011334204 New energy: -10088.7399060931 LBFGS step = 0.001133420 Function value and RMS = -10088.7399060931 0.0006445410 after 19 LBFGS steps Proposed step size: 0.0018048291 New energy: -10088.7399080098 LBFGS step = 0.001804829 Function value and RMS = -10088.7399080098 0.0009457557 after 20 LBFGS steps Proposed step size: 0.0033071962 New energy: -10088.7399099097 LBFGS step = 0.003307196 Function value and RMS = -10088.7399099097 0.0011067557 after 21 LBFGS steps Proposed step size: 0.0001037678 New energy: -10088.7399116522 LBFGS step = 0.000103768 Function value and RMS = -10088.7399116522 0.0005311191 after 22 LBFGS steps Proposed step size: 0.0000947932 New energy: -10088.7399130464 LBFGS step = 0.000094793 Function value and RMS = -10088.7399130464 0.0006178476 after 23 LBFGS steps Proposed step size: 0.0007296666 New energy: -10088.7399143847 LBFGS step = 0.000729667 Function value and RMS = -10088.7399143847 0.0007153305 after 24 LBFGS steps Proposed step size: 0.0028010318 New energy: -10088.7399146631 LBFGS step = 0.002801032 Function value and RMS = -10088.7399146631 0.0021226575 after 25 LBFGS steps Proposed step size: 0.0005433077 New energy: -10088.7399177542 LBFGS step = 0.000543308 Function value and RMS = -10088.7399177542 0.0005928156 after 26 LBFGS steps Proposed step size: 0.0005382749 New energy: -10088.7399187610 LBFGS step = 0.000538275 Function value and RMS = -10088.7399187610 0.0004819028 after 27 LBFGS steps Proposed step size: 0.0013194383 New energy: -10088.7399200676 LBFGS step = 0.001319438 Function value and RMS = -10088.7399200676 0.0006168618 after 28 LBFGS steps Proposed step size: 0.0016131754 New energy: -10088.7399218893 LBFGS step = 0.001613175 Function value and RMS = -10088.7399218893 0.0007485639 after 29 LBFGS steps Proposed step size: 0.0032897955 New energy: -10088.7399219079 LBFGS step = 0.003289795 Function value and RMS = -10088.7399219079 0.0019257902 after 30 LBFGS steps Proposed step size: 0.0005916369 New energy: -10088.7399248825 LBFGS step = 0.000591637 Function value and RMS = -10088.7399248825 0.0005447031 after 31 LBFGS steps Proposed step size: 0.0001862548 New energy: -10088.7399256816 LBFGS step = 0.000186255 Function value and RMS = -10088.7399256816 0.0004875442 after 32 LBFGS steps Proposed step size: 0.0005295162 New energy: -10088.7399271745 LBFGS step = 0.000529516 Function value and RMS = -10088.7399271745 0.0006833157 after 33 LBFGS steps Proposed step size: 0.0016384716 New energy: -10088.7399287634 LBFGS step = 0.001638472 Function value and RMS = -10088.7399287634 0.0011851008 after 34 LBFGS steps Proposed step size: 0.0018270646 New energy: -10088.7399305943 LBFGS step = 0.001827065 Function value and RMS = -10088.7399305943 0.0006698319 after 35 LBFGS steps Proposed step size: 0.0014884733 New energy: -10088.7399320137 LBFGS step = 0.001488473 Function value and RMS = -10088.7399320137 0.0005240636 after 36 LBFGS steps Proposed step size: 0.0019045460 New energy: -10088.7399335261 LBFGS step = 0.001904546 Function value and RMS = -10088.7399335261 0.0007890277 after 37 LBFGS steps Proposed step size: 0.0016724370 New energy: -10088.7399348300 LBFGS step = 0.001672437 Function value and RMS = -10088.7399348300 0.0010639099 after 38 LBFGS steps Proposed step size: 0.0004174284 New energy: -10088.7399362512 LBFGS step = 0.000417428 Function value and RMS = -10088.7399362512 0.0006878530 after 39 LBFGS steps Proposed step size: 0.0004677878 New energy: -10088.7399381604 LBFGS step = 0.000467788 Function value and RMS = -10088.7399381604 0.0006085796 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007422131 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0006086 Beginning of optimization cycle 36. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82683 -7.79469 -7.85898 -10088.739942069165 -10088.739942078479 -10088.739938160405 Predicted gradient component = 0.0000046566 Function value and RMS = -7.7946861968 0.0021101538 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1367535974 ,factor on device: 0.1367535974 ,G norm: 0.1367535974 Proposed step size: 0.0136753597 D,D2,D3,E+,E-,E = -7.78120 -7.78839 -7.77401 -10088.739942055196 -10088.739942046814 -10088.739938160405 Predicted gradient component = -0.0000041910 New energy: -7.7883863058 Function increased from -7.7946861968 to -7.7883863058 - reducing step size to 0.0001870155 D,D2,D3,E+,E-,E = -7.79703 -7.79465 -7.79942 -10088.739942042157 -10088.739942075685 -10088.739938160405 Predicted gradient component = 0.0000167638 New energy: -7.7946462614 LBFGS step = 0.000187015 Function value and RMS = -7.7946462614 0.0095790568 after 1 LBFGS steps Eigenvalue % change = 0.000512344 Proposed step size: 0.000146645 D,D2,D3,E+,E-,E = -7.83056 -7.79469 -7.86643 -10088.739942069165 -10088.739942082204 -10088.739938160405 Predicted gradient component = 0.0000065193 New energy: -7.7946892025 LBFGS step = 0.000146645 Function value and RMS = -7.7946892025 0.0005325967 after 2 LBFGS steps Eigenvalue % change = 0.000550902 Proposed step size: 0.000008292 D,D2,D3,E+,E-,E = -7.83429 -7.79469 -7.87388 -10088.739942085929 -10088.739942069165 -10088.739938160405 Predicted gradient component = -0.0000083819 New energy: -7.7946894417 LBFGS step = 0.000008292 Function value and RMS = -7.7946894417 0.0004205354 after 3 LBFGS steps Eigenvalue % change = 0.000003069 Proposed step size: 0.000047256 D,D2,D3,E+,E-,E = -7.78027 -7.79469 -7.76585 -10088.739942044020 -10088.739942057058 -10088.739938160405 Predicted gradient component = 0.0000065193 New energy: -7.7946899086 LBFGS step = 0.000047256 Function value and RMS = -7.7946899086 0.0007356624 after 4 LBFGS steps Eigenvalue % change = 0.000005989 Proposed step size: 0.000022857 D,D2,D3,E+,E-,E = -7.77841 -7.79469 -7.76212 -10088.739942042157 -10088.739942057058 -10088.739938160405 Predicted gradient component = 0.0000074506 New energy: -7.7946899962 LBFGS step = 0.000022857 Function value and RMS = -7.7946899962 0.0007796500 after 5 LBFGS steps Eigenvalue % change = 0.000001125 Proposed step size: 0.000011816 D,D2,D3,E+,E-,E = -7.80262 -7.79469 -7.81055 -10088.739942058921 -10088.739942064509 -10088.739938160405 Predicted gradient component = 0.0000027940 New energy: -7.7946901751 LBFGS step = 0.000011816 Function value and RMS = -7.7946901751 0.0002521840 after 6 LBFGS steps Eigenvalue % change = 0.000002294 Diagonal inverse Hessian elements = 0.0001774834 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.794690 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000002 -7.794690 -0.000000 0.500000 0.000131 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7399382219 0.0006085796 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0006084418 New energy: -10088.7399392864 LBFGS step = 0.000608442 Function value and RMS = -10088.7399392864 0.0007933935 after 1 LBFGS steps Proposed step size: 0.0015364237 New energy: -10088.7399412747 LBFGS step = 0.001536424 Function value and RMS = -10088.7399412747 0.0008054918 after 2 LBFGS steps Proposed step size: 0.0029352264 New energy: -10088.7399434578 LBFGS step = 0.002935226 Function value and RMS = -10088.7399434578 0.0014372582 after 3 LBFGS steps Proposed step size: 0.0022060264 New energy: -10088.7399460776 LBFGS step = 0.002206026 Function value and RMS = -10088.7399460776 0.0006630917 after 4 LBFGS steps Proposed step size: 0.0007529059 New energy: -10088.7399476478 LBFGS step = 0.000752906 Function value and RMS = -10088.7399476478 0.0005904986 after 5 LBFGS steps Proposed step size: 0.0012292946 New energy: -10088.7399495207 LBFGS step = 0.001229295 Function value and RMS = -10088.7399495207 0.0007688154 after 6 LBFGS steps Proposed step size: 0.0022265967 New energy: -10088.7399498159 LBFGS step = 0.002226597 Function value and RMS = -10088.7399498159 0.0019148478 after 7 LBFGS steps Proposed step size: 0.0001497004 New energy: -10088.7399522969 LBFGS step = 0.000149700 Function value and RMS = -10088.7399522969 0.0006750062 after 8 LBFGS steps Proposed step size: 0.0003537827 New energy: -10088.7399534276 LBFGS step = 0.000353783 Function value and RMS = -10088.7399534276 0.0004813668 after 9 LBFGS steps Proposed step size: 0.0009790875 New energy: -10088.7399546150 LBFGS step = 0.000979087 Function value and RMS = -10088.7399546150 0.0006481584 after 10 LBFGS steps Proposed step size: 0.0015866164 New energy: -10088.7399565373 LBFGS step = 0.001586616 Function value and RMS = -10088.7399565373 0.0007330932 after 11 LBFGS steps Proposed step size: 0.0032880881 New energy: -10088.7399558630 LBFGS step = 0.003288088 Function value and RMS = -10088.7399558630 0.0025899646 after 12 LBFGS steps Proposed step size: 0.0004496473 New energy: -10088.7399602085 LBFGS step = 0.000449647 Function value and RMS = -10088.7399602085 0.0006150472 after 13 LBFGS steps Proposed step size: 0.0001604611 New energy: -10088.7399610896 LBFGS step = 0.000160461 Function value and RMS = -10088.7399610896 0.0004404257 after 14 LBFGS steps Proposed step size: 0.0009198522 New energy: -10088.7399626607 LBFGS step = 0.000919852 Function value and RMS = -10088.7399626607 0.0005995949 after 15 LBFGS steps Proposed step size: 0.0014100781 New energy: -10088.7399642160 LBFGS step = 0.001410078 Function value and RMS = -10088.7399642160 0.0008650010 after 16 LBFGS steps Proposed step size: 0.0023710278 New energy: -10088.7399661029 LBFGS step = 0.002371028 Function value and RMS = -10088.7399661029 0.0007356734 after 17 LBFGS steps Proposed step size: 0.0005551654 New energy: -10088.7399676125 LBFGS step = 0.000555165 Function value and RMS = -10088.7399676125 0.0005033381 after 18 LBFGS steps Proposed step size: 0.0010397092 New energy: -10088.7399693271 LBFGS step = 0.001039709 Function value and RMS = -10088.7399693271 0.0006950883 after 19 LBFGS steps Proposed step size: 0.0010131248 New energy: -10088.7399704298 LBFGS step = 0.001013125 Function value and RMS = -10088.7399704298 0.0010118361 after 20 LBFGS steps Proposed step size: 0.0008103194 New energy: -10088.7399719022 LBFGS step = 0.000810319 Function value and RMS = -10088.7399719022 0.0006389546 after 21 LBFGS steps Proposed step size: 0.0015147977 New energy: -10088.7399736857 LBFGS step = 0.001514798 Function value and RMS = -10088.7399736857 0.0005578926 after 22 LBFGS steps Proposed step size: 0.0009478188 New energy: -10088.7399745621 LBFGS step = 0.000947819 Function value and RMS = -10088.7399745621 0.0008261141 after 23 LBFGS steps Proposed step size: 0.0005953497 New energy: -10088.7399756284 LBFGS step = 0.000595350 Function value and RMS = -10088.7399756284 0.0006633559 after 24 LBFGS steps Proposed step size: 0.0016366653 New energy: -10088.7399775805 LBFGS step = 0.001636665 Function value and RMS = -10088.7399775805 0.0008838786 after 25 LBFGS steps Proposed step size: 0.0010172006 New energy: -10088.7399786729 LBFGS step = 0.001017201 Function value and RMS = -10088.7399786729 0.0009328344 after 26 LBFGS steps Proposed step size: 0.0000590886 New energy: -10088.7399795204 LBFGS step = 0.000059089 Function value and RMS = -10088.7399795204 0.0005608024 after 27 LBFGS steps Proposed step size: 0.0005593758 New energy: -10088.7399807889 LBFGS step = 0.000559376 Function value and RMS = -10088.7399807889 0.0004670340 after 28 LBFGS steps Proposed step size: 0.0008932241 New energy: -10088.7399818776 LBFGS step = 0.000893224 Function value and RMS = -10088.7399818776 0.0005798957 after 29 LBFGS steps Proposed step size: 0.0020907834 New energy: -10088.7399831172 LBFGS step = 0.002090783 Function value and RMS = -10088.7399831172 0.0013704081 after 30 LBFGS steps Proposed step size: 0.0013168038 New energy: -10088.7399849528 LBFGS step = 0.001316804 Function value and RMS = -10088.7399849528 0.0005787976 after 31 LBFGS steps Proposed step size: 0.0005493481 New energy: -10088.7399860807 LBFGS step = 0.000549348 Function value and RMS = -10088.7399860807 0.0004858310 after 32 LBFGS steps Proposed step size: 0.0009526958 New energy: -10088.7399876034 LBFGS step = 0.000952696 Function value and RMS = -10088.7399876034 0.0006395189 after 33 LBFGS steps Proposed step size: 0.0015252423 New energy: -10088.7399885943 LBFGS step = 0.001525242 Function value and RMS = -10088.7399885943 0.0013568905 after 34 LBFGS steps Proposed step size: 0.0005886877 New energy: -10088.7399903433 LBFGS step = 0.000588688 Function value and RMS = -10088.7399903433 0.0006753107 after 35 LBFGS steps Proposed step size: 0.0008005757 New energy: -10088.7399918018 LBFGS step = 0.000800576 Function value and RMS = -10088.7399918018 0.0005264189 after 36 LBFGS steps Proposed step size: 0.0009784867 New energy: -10088.7399930786 LBFGS step = 0.000978487 Function value and RMS = -10088.7399930786 0.0006498185 after 37 LBFGS steps Proposed step size: 0.0019385074 New energy: -10088.7399951993 LBFGS step = 0.001938507 Function value and RMS = -10088.7399951993 0.0010005923 after 38 LBFGS steps Proposed step size: 0.0030522253 New energy: -10088.7399970358 LBFGS step = 0.003052225 Function value and RMS = -10088.7399970358 0.0010111383 after 39 LBFGS steps Proposed step size: 0.0001613467 New energy: -10088.7399987085 LBFGS step = 0.000161347 Function value and RMS = -10088.7399987085 0.0005362122 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004406235 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0005362 Beginning of optimization cycle 37. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82218 -7.79435 -7.85000 -10088.740002620965 -10088.740002618171 -10088.739998708479 Predicted gradient component = -0.0000013970 Function value and RMS = -7.7943534075 0.0114042473 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.7390796932 ,factor on device: 0.7390796932 ,G norm: 0.7390796932 Proposed step size: 0.0739079693 D,D2,D3,E+,E-,E = -0.93691 -0.99660 -0.87723 -10088.739999207668 -10088.739999146201 -10088.739998708479 Predicted gradient component = -0.0000307336 New energy: -0.9965958848 Function increased from -7.7943534075 to -0.9965958848 - reducing step size to 0.0054623879 D,D2,D3,E+,E-,E = -7.75699 -7.72981 -7.78416 -10088.740002589300 -10088.740002584644 -10088.739998708479 Predicted gradient component = -0.0000023283 New energy: -7.7298083360 Function increased from -7.7943534075 to -7.7298083360 - reducing step size to 0.0005462388 D,D2,D3,E+,E-,E = -7.82777 -7.79407 -7.86146 -10088.740002618171 -10088.740002626553 -10088.739998708479 Predicted gradient component = 0.0000041910 New energy: -7.7940712826 LBFGS step = 0.000546239 Function value and RMS = -7.7940712826 0.0276083649 after 1 LBFGS steps Eigenvalue % change = 0.003619737 Proposed step size: 0.000384246 D,D2,D3,E+,E-,E = -7.82497 -7.79441 -7.85553 -10088.740002627485 -10088.740002614446 -10088.739998708479 Predicted gradient component = -0.0000065193 New energy: -7.7944136271 LBFGS step = 0.000384246 Function value and RMS = -7.7944136271 0.0005199329 after 2 LBFGS steps Eigenvalue % change = 0.004392178 Proposed step size: 0.000007245 D,D2,D3,E+,E-,E = -7.82870 -7.79441 -7.86298 -10088.740002626553 -10088.740002619103 -10088.739998708479 Predicted gradient component = -0.0000037253 New energy: -7.7944138117 LBFGS step = 0.000007245 Function value and RMS = -7.7944138117 0.0003995582 after 3 LBFGS steps Eigenvalue % change = 0.000002368 Proposed step size: 0.000034020 D,D2,D3,E+,E-,E = -7.84080 -7.79441 -7.88720 -10088.740002620965 -10088.740002636798 -10088.739998708479 Predicted gradient component = 0.0000079162 New energy: -7.7944142790 LBFGS step = 0.000034020 Function value and RMS = -7.7944142790 0.0003231438 after 4 LBFGS steps Eigenvalue % change = 0.000005996 Proposed step size: 0.000024242 D,D2,D3,E+,E-,E = -7.81752 -7.79441 -7.84063 -10088.740002606995 -10088.740002627485 -10088.739998708479 Predicted gradient component = 0.0000102445 New energy: -7.7944140761 LBFGS step = 0.000024242 Function value and RMS = -7.7944140761 0.0010348859 after 5 LBFGS steps Eigenvalue % change = 0.000002604 Proposed step size: 0.000012431 D,D2,D3,E+,E-,E = -7.80169 -7.79441 -7.80896 -10088.740002620965 -10088.740002597682 -10088.739998708479 Predicted gradient component = -0.0000116415 New energy: -7.7944143948 LBFGS step = 0.000012431 Function value and RMS = -7.7944143948 0.0001961868 after 6 LBFGS steps Eigenvalue % change = 0.000004088 Diagonal inverse Hessian elements = 0.0001556626 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.794414 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000002 -7.794414 -0.000000 0.500000 0.000152 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7399987122 0.0005362122 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0003780899 New energy: -10088.7400002740 LBFGS step = 0.000378090 Function value and RMS = -10088.7400002740 0.0006302817 after 1 LBFGS steps Proposed step size: 0.0009340687 New energy: -10088.7400016040 LBFGS step = 0.000934069 Function value and RMS = -10088.7400016040 0.0007977238 after 2 LBFGS steps Proposed step size: 0.0024853715 New energy: -10088.7400037479 LBFGS step = 0.002485371 Function value and RMS = -10088.7400037479 0.0008927241 after 3 LBFGS steps Proposed step size: 0.0013838409 New energy: -10088.7400054019 LBFGS step = 0.001383841 Function value and RMS = -10088.7400054019 0.0006941958 after 4 LBFGS steps Proposed step size: 0.0010807812 New energy: -10088.7400068650 LBFGS step = 0.001080781 Function value and RMS = -10088.7400068650 0.0006687389 after 5 LBFGS steps Proposed step size: 0.0013268542 New energy: -10088.7400085386 LBFGS step = 0.001326854 Function value and RMS = -10088.7400085386 0.0007717516 after 6 LBFGS steps Proposed step size: 0.0022272639 New energy: -10088.7400101582 LBFGS step = 0.002227264 Function value and RMS = -10088.7400101582 0.0012363169 after 7 LBFGS steps Proposed step size: 0.0008226319 New energy: -10088.7400119649 LBFGS step = 0.000822632 Function value and RMS = -10088.7400119649 0.0006476286 after 8 LBFGS steps Proposed step size: 0.0005835400 New energy: -10088.7400133172 LBFGS step = 0.000583540 Function value and RMS = -10088.7400133172 0.0005881535 after 9 LBFGS steps Proposed step size: 0.0009451341 New energy: -10088.7400146062 LBFGS step = 0.000945134 Function value and RMS = -10088.7400146062 0.0006973866 after 10 LBFGS steps Proposed step size: 0.0026861755 New energy: -10088.7400157498 LBFGS step = 0.002686175 Function value and RMS = -10088.7400157498 0.0016513306 after 11 LBFGS steps Proposed step size: 0.0007069769 New energy: -10088.7400180772 LBFGS step = 0.000706977 Function value and RMS = -10088.7400180772 0.0006478039 after 12 LBFGS steps Proposed step size: 0.0006163639 New energy: -10088.7400192507 LBFGS step = 0.000616364 Function value and RMS = -10088.7400192507 0.0005404864 after 13 LBFGS steps Proposed step size: 0.0011055588 New energy: -10088.7400206216 LBFGS step = 0.001105559 Function value and RMS = -10088.7400206216 0.0006566559 after 14 LBFGS steps Proposed step size: 0.0017892504 New energy: -10088.7400224479 LBFGS step = 0.001789250 Function value and RMS = -10088.7400224479 0.0009921260 after 15 LBFGS steps Proposed step size: 0.0024523525 New energy: -10088.7400242975 LBFGS step = 0.002452352 Function value and RMS = -10088.7400242975 0.0008098134 after 16 LBFGS steps Proposed step size: 0.0002965055 New energy: -10088.7400256693 LBFGS step = 0.000296505 Function value and RMS = -10088.7400256693 0.0005267844 after 17 LBFGS steps Proposed step size: 0.0005510607 New energy: -10088.7400272926 LBFGS step = 0.000551061 Function value and RMS = -10088.7400272926 0.0007038546 after 18 LBFGS steps Proposed step size: 0.0010823100 New energy: -10088.7400286319 LBFGS step = 0.001082310 Function value and RMS = -10088.7400286319 0.0009367667 after 19 LBFGS steps Proposed step size: 0.0017151239 New energy: -10088.7400305141 LBFGS step = 0.001715124 Function value and RMS = -10088.7400305141 0.0006912117 after 20 LBFGS steps Proposed step size: 0.0022152267 New energy: -10088.7400321430 LBFGS step = 0.002215227 Function value and RMS = -10088.7400321430 0.0010742755 after 21 LBFGS steps Proposed step size: 0.0012752738 New energy: -10088.7400336489 LBFGS step = 0.001275274 Function value and RMS = -10088.7400336489 0.0006421445 after 22 LBFGS steps Proposed step size: 0.0003999476 New energy: -10088.7400346687 LBFGS step = 0.000399948 Function value and RMS = -10088.7400346687 0.0006212215 after 23 LBFGS steps Proposed step size: 0.0013258478 New energy: -10088.7400367158 LBFGS step = 0.001325848 Function value and RMS = -10088.7400367158 0.0010346643 after 24 LBFGS steps Proposed step size: 0.0017545236 New energy: -10088.7400379805 LBFGS step = 0.001754524 Function value and RMS = -10088.7400379805 0.0010628317 after 25 LBFGS steps Proposed step size: 0.0001052724 New energy: -10088.7400392378 LBFGS step = 0.000105272 Function value and RMS = -10088.7400392378 0.0006008282 after 26 LBFGS steps Proposed step size: 0.0008423403 New energy: -10088.7400407577 LBFGS step = 0.000842340 Function value and RMS = -10088.7400407577 0.0005622750 after 27 LBFGS steps Proposed step size: 0.0012666707 New energy: -10088.7400421267 LBFGS step = 0.001266671 Function value and RMS = -10088.7400421267 0.0007310512 after 28 LBFGS steps Proposed step size: 0.0030234491 New energy: -10088.7400434436 LBFGS step = 0.003023449 Function value and RMS = -10088.7400434436 0.0016858184 after 29 LBFGS steps Proposed step size: 0.0011718840 New energy: -10088.7400459517 LBFGS step = 0.001171884 Function value and RMS = -10088.7400459517 0.0006653375 after 30 LBFGS steps Proposed step size: 0.0005059773 New energy: -10088.7400472378 LBFGS step = 0.000505977 Function value and RMS = -10088.7400472378 0.0005652079 after 31 LBFGS steps Proposed step size: 0.0010973794 New energy: -10088.7400489207 LBFGS step = 0.001097379 Function value and RMS = -10088.7400489207 0.0006809412 after 32 LBFGS steps Proposed step size: 0.0018225742 New energy: -10088.7400508169 LBFGS step = 0.001822574 Function value and RMS = -10088.7400508169 0.0010026963 after 33 LBFGS steps Proposed step size: 0.0023411956 New energy: -10088.7400527848 LBFGS step = 0.002341196 Function value and RMS = -10088.7400527848 0.0007665158 after 34 LBFGS steps Proposed step size: 0.0006332713 New energy: -10088.7400544574 LBFGS step = 0.000633271 Function value and RMS = -10088.7400544574 0.0005832339 after 35 LBFGS steps Proposed step size: 0.0013526935 New energy: -10088.7400565948 LBFGS step = 0.001352693 Function value and RMS = -10088.7400565948 0.0008336199 after 36 LBFGS steps Proposed step size: 0.0012601604 New energy: -10088.7400583653 LBFGS step = 0.001260160 Function value and RMS = -10088.7400583653 0.0009860325 after 37 LBFGS steps Proposed step size: 0.0017162562 New energy: -10088.7400605287 LBFGS step = 0.001716256 Function value and RMS = -10088.7400605287 0.0007743603 after 38 LBFGS steps Proposed step size: 0.0032644452 New energy: -10088.7400622629 LBFGS step = 0.003264445 Function value and RMS = -10088.7400622629 0.0014004681 after 39 LBFGS steps Proposed step size: 0.0005127690 New energy: -10088.7400642941 LBFGS step = 0.000512769 Function value and RMS = -10088.7400642941 0.0007142304 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003414134 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0007142 Beginning of optimization cycle 38. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.68527 -7.79462 -7.57593 -10088.740068096668 -10088.740068176761 -10088.740064294077 Predicted gradient component = 0.0000400469 Function value and RMS = -7.7946189057 0.0022520865 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1459518895 ,factor on device: 0.1459518895 ,G norm: 0.1459518895 Proposed step size: 0.0145951889 D,D2,D3,E+,E-,E = -7.70204 -7.78584 -7.61823 -10088.740068116225 -10088.740068173967 -10088.740064294077 Predicted gradient component = 0.0000288710 New energy: -7.7858422019 Function increased from -7.7946189057 to -7.7858422019 - reducing step size to 0.0002130195 D,D2,D3,E+,E-,E = -7.71321 -7.79456 -7.63187 -10088.740068139508 -10088.740068161860 -10088.740064294077 Predicted gradient component = 0.0000111759 New energy: -7.7945591119 LBFGS step = 0.000213020 Function value and RMS = -7.7945591119 0.0116966161 after 1 LBFGS steps Eigenvalue % change = 0.000767122 Proposed step size: 0.000173526 D,D2,D3,E+,E-,E = -7.67224 -7.79462 -7.54985 -10088.740068084560 -10088.740068175830 -10088.740064294077 Predicted gradient component = 0.0000456348 New energy: -7.7946219677 LBFGS step = 0.000173526 Function value and RMS = -7.7946219677 0.0005007989 after 2 LBFGS steps Eigenvalue % change = 0.000806398 Proposed step size: 0.000007521 D,D2,D3,E+,E-,E = -7.67503 -7.79462 -7.55544 -10088.740068112500 -10088.740068150684 -10088.740064294077 Predicted gradient component = 0.0000190921 New energy: -7.7946221597 LBFGS step = 0.000007521 Function value and RMS = -7.7946221597 0.0003883473 after 3 LBFGS steps Eigenvalue % change = 0.000002463 Proposed step size: 0.000037574 D,D2,D3,E+,E-,E = -7.71508 -7.79462 -7.63553 -10088.740068128332 -10088.740068174899 -10088.740064294077 Predicted gradient component = 0.0000232831 New energy: -7.7946224705 LBFGS step = 0.000037574 Function value and RMS = -7.7946224705 0.0006352195 after 4 LBFGS steps Eigenvalue % change = 0.000003989 Proposed step size: 0.000016948 D,D2,D3,E+,E-,E = -7.67130 -7.79462 -7.54799 -10088.740068109706 -10088.740068149753 -10088.740064294077 Predicted gradient component = 0.0000200234 New energy: -7.7946225063 LBFGS step = 0.000016948 Function value and RMS = -7.7946225063 0.0006709707 after 5 LBFGS steps Eigenvalue % change = 0.000000459 Proposed step size: 0.000010726 D,D2,D3,E+,E-,E = -7.66665 -7.79462 -7.53867 -10088.740068095736 -10088.740068159066 -10088.740064294077 Predicted gradient component = 0.0000316650 New energy: -7.7946226551 LBFGS step = 0.000010726 Function value and RMS = -7.7946226551 0.0001599288 after 6 LBFGS steps Eigenvalue % change = 0.000001909 Diagonal inverse Hessian elements = 0.0001771630 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.794623 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000001 -7.794623 -0.000000 0.500000 0.000179 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7400642633 0.0007142304 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001753038 New energy: -10088.7400655039 LBFGS step = 0.000175304 Function value and RMS = -10088.7400655039 0.0006940963 after 1 LBFGS steps Proposed step size: 0.0014432721 New energy: -10088.7400680939 LBFGS step = 0.001443272 Function value and RMS = -10088.7400680939 0.0008106598 after 2 LBFGS steps Proposed step size: 0.0022123330 New energy: -10088.7400689563 LBFGS step = 0.002212333 Function value and RMS = -10088.7400689563 0.0018196390 after 3 LBFGS steps Proposed step size: 0.0007879227 New energy: -10088.7400711998 LBFGS step = 0.000787923 Function value and RMS = -10088.7400711998 0.0007502199 after 4 LBFGS steps Proposed step size: 0.0010790857 New energy: -10088.7400725847 LBFGS step = 0.001079086 Function value and RMS = -10088.7400725847 0.0005283620 after 5 LBFGS steps Proposed step size: 0.0014549248 New energy: -10088.7400739789 LBFGS step = 0.001454925 Function value and RMS = -10088.7400739789 0.0007018101 after 6 LBFGS steps Proposed step size: 0.0017863027 New energy: -10088.7400761899 LBFGS step = 0.001786303 Function value and RMS = -10088.7400761899 0.0007668239 after 7 LBFGS steps Proposed step size: 0.0039512775 New energy: -10088.7400752800 LBFGS step = 0.003951278 Function value and RMS = -10088.7400752800 0.0029331212 after 8 LBFGS steps Proposed step size: 0.0002778136 New energy: -10088.7400803110 LBFGS step = 0.000277814 Function value and RMS = -10088.7400803110 0.0006979858 after 9 LBFGS steps Proposed step size: 0.0001369270 New energy: -10088.7400812907 LBFGS step = 0.000136927 Function value and RMS = -10088.7400812907 0.0004473629 after 10 LBFGS steps Proposed step size: 0.0007196774 New energy: -10088.7400829718 LBFGS step = 0.000719677 Function value and RMS = -10088.7400829718 0.0005972098 after 11 LBFGS steps Proposed step size: 0.0014507907 New energy: -10088.7400849164 LBFGS step = 0.001450791 Function value and RMS = -10088.7400849164 0.0007346935 after 12 LBFGS steps Proposed step size: 0.0044269220 New energy: -10088.7400849853 LBFGS step = 0.004426922 Function value and RMS = -10088.7400849853 0.0021009653 after 13 LBFGS steps Proposed step size: 0.0002702952 New energy: -10088.7400886146 LBFGS step = 0.000270295 Function value and RMS = -10088.7400886146 0.0005427156 after 14 LBFGS steps Proposed step size: 0.0001798226 New energy: -10088.7400894361 LBFGS step = 0.000179823 Function value and RMS = -10088.7400894361 0.0005097346 after 15 LBFGS steps Proposed step size: 0.0010544440 New energy: -10088.7400912801 LBFGS step = 0.001054444 Function value and RMS = -10088.7400912801 0.0006558698 after 16 LBFGS steps Proposed step size: 0.0021525163 New energy: -10088.7400921946 LBFGS step = 0.002152516 Function value and RMS = -10088.7400921946 0.0018236091 after 17 LBFGS steps Proposed step size: 0.0010114290 New energy: -10088.7400948377 LBFGS step = 0.001011429 Function value and RMS = -10088.7400948377 0.0007136332 after 18 LBFGS steps Proposed step size: 0.0008819075 New energy: -10088.7400961267 LBFGS step = 0.000881907 Function value and RMS = -10088.7400961267 0.0005297010 after 19 LBFGS steps Proposed step size: 0.0013051501 New energy: -10088.7400975469 LBFGS step = 0.001305150 Function value and RMS = -10088.7400975469 0.0006616994 after 20 LBFGS steps Proposed step size: 0.0019868907 New energy: -10088.7400999460 LBFGS step = 0.001986891 Function value and RMS = -10088.7400999460 0.0007958294 after 21 LBFGS steps Proposed step size: 0.0046572501 New energy: -10088.7400979698 LBFGS step = 0.004657250 Function value and RMS = -10088.7400979698 0.0029128915 after 22 LBFGS steps Proposed step size: 0.0012514890 New energy: -10088.7401035698 LBFGS step = 0.001251489 Function value and RMS = -10088.7401035698 0.0006043437 after 23 LBFGS steps Proposed step size: 0.0001320326 New energy: -10088.7401042860 LBFGS step = 0.000132033 Function value and RMS = -10088.7401042860 0.0004963512 after 24 LBFGS steps Proposed step size: 0.0007101300 New energy: -10088.7401062828 LBFGS step = 0.000710130 Function value and RMS = -10088.7401062828 0.0006737110 after 25 LBFGS steps Proposed step size: 0.0017681642 New energy: -10088.7401084760 LBFGS step = 0.001768164 Function value and RMS = -10088.7401084760 0.0009674655 after 26 LBFGS steps Proposed step size: 0.0038537141 New energy: -10088.7401102902 LBFGS step = 0.003853714 Function value and RMS = -10088.7401102902 0.0013202502 after 27 LBFGS steps Proposed step size: 0.0006021614 New energy: -10088.7401123540 LBFGS step = 0.000602161 Function value and RMS = -10088.7401123540 0.0005692267 after 28 LBFGS steps Proposed step size: 0.0008007453 New energy: -10088.7401135676 LBFGS step = 0.000800745 Function value and RMS = -10088.7401135676 0.0006041454 after 29 LBFGS steps Proposed step size: 0.0010641315 New energy: -10088.7401148938 LBFGS step = 0.001064132 Function value and RMS = -10088.7401148938 0.0007126709 after 30 LBFGS steps Proposed step size: 0.0025759418 New energy: -10088.7401159909 LBFGS step = 0.002575942 Function value and RMS = -10088.7401159909 0.0017581115 after 31 LBFGS steps Proposed step size: 0.0007984353 New energy: -10088.7401183452 LBFGS step = 0.000798435 Function value and RMS = -10088.7401183452 0.0006240132 after 32 LBFGS steps Proposed step size: 0.0002459926 New energy: -10088.7401194023 LBFGS step = 0.000245993 Function value and RMS = -10088.7401194023 0.0004946412 after 33 LBFGS steps Proposed step size: 0.0007631313 New energy: -10088.7401206531 LBFGS step = 0.000763131 Function value and RMS = -10088.7401206531 0.0006493305 after 34 LBFGS steps Proposed step size: 0.0015717900 New energy: -10088.7401223695 LBFGS step = 0.001571790 Function value and RMS = -10088.7401223695 0.0008769802 after 35 LBFGS steps Proposed step size: 0.0028519206 New energy: -10088.7401239490 LBFGS step = 0.002851921 Function value and RMS = -10088.7401239490 0.0010736669 after 36 LBFGS steps Proposed step size: 0.0005229387 New energy: -10088.7401255183 LBFGS step = 0.000522939 Function value and RMS = -10088.7401255183 0.0005277489 after 37 LBFGS steps Proposed step size: 0.0005877023 New energy: -10088.7401267551 LBFGS step = 0.000587702 Function value and RMS = -10088.7401267551 0.0006145830 after 38 LBFGS steps Proposed step size: 0.0008536721 New energy: -10088.7401279528 LBFGS step = 0.000853672 Function value and RMS = -10088.7401279528 0.0007515607 after 39 LBFGS steps Proposed step size: 0.0025500172 New energy: -10088.7401292007 LBFGS step = 0.002550017 Function value and RMS = -10088.7401292007 0.0015404743 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005670289 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0015405 Beginning of optimization cycle 39. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78493 -7.79650 -7.77335 -10088.740133083425 -10088.740133102983 -10088.740129200742 Predicted gradient component = 0.0000097789 Function value and RMS = -7.7964959028 0.0008655651 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0560950269 ,factor on device: 0.0560950269 ,G norm: 0.0560950269 Proposed step size: 0.0056095027 D,D2,D3,E+,E-,E = -7.75326 -7.79639 -7.71013 -10088.740133083425 -10088.740133071318 -10088.740129200742 Predicted gradient component = -0.0000060536 New energy: -7.7963946694 LBFGS step = 0.000314665 Function value and RMS = -7.7963946694 0.0130355834 after 1 LBFGS steps Eigenvalue % change = 0.001298464 Proposed step size: 0.000284907 D,D2,D3,E+,E-,E = -7.78213 -7.79650 -7.76777 -10088.740133091807 -10088.740133091807 -10088.740129200742 Predicted gradient component = 0.0000000000 New energy: -7.7964968574 LBFGS step = 0.000284907 Function value and RMS = -7.7964968574 0.0003499009 after 2 LBFGS steps Eigenvalue % change = 0.001310691 Proposed step size: 0.000007313 D,D2,D3,E+,E-,E = -7.79331 -7.79650 -7.79012 -10088.740133113228 -10088.740133081563 -10088.740129200742 Predicted gradient component = -0.0000158325 New energy: -7.7964969887 LBFGS step = 0.000007313 Function value and RMS = -7.7964969887 0.0002816299 after 3 LBFGS steps Eigenvalue % change = 0.000001684 Diagonal inverse Hessian elements = 0.0002724439 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.796497 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.796497 -0.000000 0.500000 0.000126 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7401292194 0.0015404743 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0007219236 New energy: -10088.7401313167 LBFGS step = 0.000721924 Function value and RMS = -10088.7401313167 0.0005882857 after 1 LBFGS steps Proposed step size: 0.0004577718 New energy: -10088.7401322592 LBFGS step = 0.000457772 Function value and RMS = -10088.7401322592 0.0005276550 after 2 LBFGS steps Proposed step size: 0.0009188064 New energy: -10088.7401333600 LBFGS step = 0.000918806 Function value and RMS = -10088.7401333600 0.0006795762 after 3 LBFGS steps Proposed step size: 0.0016868583 New energy: -10088.7401352702 LBFGS step = 0.001686858 Function value and RMS = -10088.7401352702 0.0008442729 after 4 LBFGS steps Proposed step size: 0.0036524468 New energy: -10088.7401358103 LBFGS step = 0.003652447 Function value and RMS = -10088.7401358103 0.0018044254 after 5 LBFGS steps Proposed step size: 0.0003322460 New energy: -10088.7401384432 LBFGS step = 0.000332246 Function value and RMS = -10088.7401384432 0.0005827850 after 6 LBFGS steps Proposed step size: 0.0000813409 New energy: -10088.7401394490 LBFGS step = 0.000081341 Function value and RMS = -10088.7401394490 0.0005232642 after 7 LBFGS steps Proposed step size: 0.0007611969 New energy: -10088.7401407426 LBFGS step = 0.000761197 Function value and RMS = -10088.7401407426 0.0006856983 after 8 LBFGS steps Proposed step size: 0.0017220223 New energy: -10088.7401428996 LBFGS step = 0.001722022 Function value and RMS = -10088.7401428996 0.0009173925 after 9 LBFGS steps Proposed step size: 0.0042723826 New energy: -10088.7401432768 LBFGS step = 0.004272383 Function value and RMS = -10088.7401432768 0.0019171252 after 10 LBFGS steps Proposed step size: 0.0003089941 New energy: -10088.7401462244 LBFGS step = 0.000308994 Function value and RMS = -10088.7401462244 0.0005717083 after 11 LBFGS steps Proposed step size: 0.0002143140 New energy: -10088.7401471902 LBFGS step = 0.000214314 Function value and RMS = -10088.7401471902 0.0005267345 after 12 LBFGS steps Proposed step size: 0.0010976010 New energy: -10088.7401487883 LBFGS step = 0.001097601 Function value and RMS = -10088.7401487883 0.0007255085 after 13 LBFGS steps Proposed step size: 0.0019228073 New energy: -10088.7401509425 LBFGS step = 0.001922807 Function value and RMS = -10088.7401509425 0.0009938828 after 14 LBFGS steps Proposed step size: 0.0035895665 New energy: -10088.7401528368 LBFGS step = 0.003589567 Function value and RMS = -10088.7401528368 0.0011097479 after 15 LBFGS steps Proposed step size: 0.0003863524 New energy: -10088.7401547758 LBFGS step = 0.000386352 Function value and RMS = -10088.7401547758 0.0005872867 after 16 LBFGS steps Proposed step size: 0.0006497264 New energy: -10088.7401565351 LBFGS step = 0.000649726 Function value and RMS = -10088.7401565351 0.0006966524 after 17 LBFGS steps Proposed step size: 0.0009979619 New energy: -10088.7401578147 LBFGS step = 0.000997962 Function value and RMS = -10088.7401578147 0.0008101945 after 18 LBFGS steps Proposed step size: 0.0030604461 New energy: -10088.7401596680 LBFGS step = 0.003060446 Function value and RMS = -10088.7401596680 0.0013621553 after 19 LBFGS steps Proposed step size: 0.0010228758 New energy: -10088.7401617821 LBFGS step = 0.001022876 Function value and RMS = -10088.7401617821 0.0006301573 after 20 LBFGS steps Proposed step size: 0.0004594604 New energy: -10088.7401627796 LBFGS step = 0.000459460 Function value and RMS = -10088.7401627796 0.0006081844 after 21 LBFGS steps Proposed step size: 0.0011195163 New energy: -10088.7401644578 LBFGS step = 0.001119516 Function value and RMS = -10088.7401644578 0.0007964361 after 22 LBFGS steps Proposed step size: 0.0023584919 New energy: -10088.7401662394 LBFGS step = 0.002358492 Function value and RMS = -10088.7401662394 0.0013100400 after 23 LBFGS steps Proposed step size: 0.0014214947 New energy: -10088.7401683638 LBFGS step = 0.001421495 Function value and RMS = -10088.7401683638 0.0007412483 after 24 LBFGS steps Proposed step size: 0.0012795802 New energy: -10088.7401701342 LBFGS step = 0.001279580 Function value and RMS = -10088.7401701342 0.0005858204 after 25 LBFGS steps Proposed step size: 0.0011722857 New energy: -10088.7401714968 LBFGS step = 0.001172286 Function value and RMS = -10088.7401714968 0.0007923160 after 26 LBFGS steps Proposed step size: 0.0017217249 New energy: -10088.7401733436 LBFGS step = 0.001721725 Function value and RMS = -10088.7401733436 0.0008630054 after 27 LBFGS steps Proposed step size: 0.0015667324 New energy: -10088.7401752099 LBFGS step = 0.001566732 Function value and RMS = -10088.7401752099 0.0007846168 after 28 LBFGS steps Proposed step size: 0.0015358997 New energy: -10088.7401771452 LBFGS step = 0.001535900 Function value and RMS = -10088.7401771452 0.0006986269 after 29 LBFGS steps Proposed step size: 0.0008406028 New energy: -10088.7401786558 LBFGS step = 0.000840603 Function value and RMS = -10088.7401786558 0.0007355593 after 30 LBFGS steps Proposed step size: 0.0009275479 New energy: -10088.7401802950 LBFGS step = 0.000927548 Function value and RMS = -10088.7401802950 0.0007131530 after 31 LBFGS steps Proposed step size: 0.0023696360 New energy: -10088.7401821865 LBFGS step = 0.002369636 Function value and RMS = -10088.7401821865 0.0011817863 after 32 LBFGS steps Proposed step size: 0.0012236025 New energy: -10088.7401840435 LBFGS step = 0.001223603 Function value and RMS = -10088.7401840435 0.0006869438 after 33 LBFGS steps Proposed step size: 0.0007628234 New energy: -10088.7401854470 LBFGS step = 0.000762823 Function value and RMS = -10088.7401854470 0.0006345162 after 34 LBFGS steps Proposed step size: 0.0012859783 New energy: -10088.7401871057 LBFGS step = 0.001285978 Function value and RMS = -10088.7401871057 0.0007104885 after 35 LBFGS steps Proposed step size: 0.0023684157 New energy: -10088.7401886350 LBFGS step = 0.002368416 Function value and RMS = -10088.7401886350 0.0016837177 after 36 LBFGS steps Proposed step size: 0.0010503156 New energy: -10088.7401910070 LBFGS step = 0.001050316 Function value and RMS = -10088.7401910070 0.0007716199 after 37 LBFGS steps Proposed step size: 0.0008427781 New energy: -10088.7401925856 LBFGS step = 0.000842778 Function value and RMS = -10088.7401925856 0.0005644730 after 38 LBFGS steps Proposed step size: 0.0010338947 New energy: -10088.7401939174 LBFGS step = 0.001033895 Function value and RMS = -10088.7401939174 0.0007209126 after 39 LBFGS steps Proposed step size: 0.0019441937 New energy: -10088.7401960036 LBFGS step = 0.001944194 Function value and RMS = -10088.7401960036 0.0010063758 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008560808 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0010064 Beginning of optimization cycle 40. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82404 -7.79602 -7.85207 -10088.740199925378 -10088.740199905820 -10088.740196003579 Predicted gradient component = -0.0000097789 Function value and RMS = -7.7960164944 0.0050720227 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.3287046393 ,factor on device: 0.3287046393 ,G norm: 0.3287046393 Proposed step size: 0.0328704639 D,D2,D3,E+,E-,E = -7.46641 -7.53261 -7.40021 -10088.740199773572 -10088.740199699998 -10088.740196003579 Predicted gradient component = -0.0000367872 New energy: -7.5326143816 Function increased from -7.7960164944 to -7.5326143816 - reducing step size to 0.0010804674 D,D2,D3,E+,E-,E = -7.79051 -7.79370 -7.78732 -10088.740199901164 -10088.740199896507 -10088.740196003579 Predicted gradient component = -0.0000023283 New energy: -7.7937017995 Function increased from -7.7960164944 to -7.7937017995 - reducing step size to 0.0001080467 D,D2,D3,E+,E-,E = -7.82870 -7.79603 -7.86137 -10088.740199906752 -10088.740199929103 -10088.740196003579 Predicted gradient component = 0.0000111759 New energy: -7.7960252799 LBFGS step = 0.000108047 Function value and RMS = -7.7960252799 0.0027355438 after 1 LBFGS steps Eigenvalue % change = 0.000112692 Proposed step size: 0.000036174 D,D2,D3,E+,E-,E = -7.84639 -7.79603 -7.89676 -10088.740199906752 -10088.740199946798 -10088.740196003579 Predicted gradient component = 0.0000200234 New energy: -7.7960286182 LBFGS step = 0.000036174 Function value and RMS = -7.7960286182 0.0004509288 after 2 LBFGS steps Eigenvalue % change = 0.000042820 Proposed step size: 0.000006632 D,D2,D3,E+,E-,E = -7.82218 -7.79603 -7.84833 -10088.740199904889 -10088.740199924447 -10088.740196003579 Predicted gradient component = 0.0000097789 New energy: -7.7960287803 LBFGS step = 0.000006632 Function value and RMS = -7.7960287803 0.0003938569 after 3 LBFGS steps Eigenvalue % change = 0.000002080 Proposed step size: 0.000052118 D,D2,D3,E+,E-,E = -7.80821 -7.79603 -7.82039 -10088.740199919790 -10088.740199895576 -10088.740196003579 Predicted gradient component = -0.0000121072 New energy: -7.7960294090 LBFGS step = 0.000052118 Function value and RMS = -7.7960294090 0.0005548397 after 4 LBFGS steps Eigenvalue % change = 0.000008064 Proposed step size: 0.000036788 D,D2,D3,E+,E-,E = -7.81473 -7.79603 -7.83343 -10088.740199913271 -10088.740199908614 -10088.740196003579 Predicted gradient component = -0.0000023283 New energy: -7.7960290616 LBFGS step = 0.000036788 Function value and RMS = -7.7960290616 0.0013851827 after 5 LBFGS steps Eigenvalue % change = 0.000004457 Proposed step size: 0.000020935 D,D2,D3,E+,E-,E = -7.79610 -7.79603 -7.79617 -10088.740199920721 -10088.740199882537 -10088.740196003579 Predicted gradient component = -0.0000190921 New energy: -7.7960296184 LBFGS step = 0.000020935 Function value and RMS = -7.7960296184 0.0002445927 after 6 LBFGS steps Eigenvalue % change = 0.000007142 Diagonal inverse Hessian elements = 0.0001580785 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.796030 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000003 -7.796030 -0.000000 0.500000 0.000126 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7401959784 0.0010063758 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0033583462 New energy: -10088.7401979687 LBFGS step = 0.003358346 Function value and RMS = -10088.7401979687 0.0011319613 after 1 LBFGS steps Proposed step size: 0.0005051263 New energy: -10088.7402000707 LBFGS step = 0.000505126 Function value and RMS = -10088.7402000707 0.0006205974 after 2 LBFGS steps Proposed step size: 0.0008495591 New energy: -10088.7402021466 LBFGS step = 0.000849559 Function value and RMS = -10088.7402021466 0.0007883746 after 3 LBFGS steps Proposed step size: 0.0013794071 New energy: -10088.7402041666 LBFGS step = 0.001379407 Function value and RMS = -10088.7402041666 0.0009327126 after 4 LBFGS steps Proposed step size: 0.0045581728 New energy: -10088.7402052423 LBFGS step = 0.004558173 Function value and RMS = -10088.7402052423 0.0023038525 after 5 LBFGS steps Proposed step size: 0.0007002323 New energy: -10088.7402094007 LBFGS step = 0.000700232 Function value and RMS = -10088.7402094007 0.0007213031 after 6 LBFGS steps Proposed step size: 0.0006011234 New energy: -10088.7402107837 LBFGS step = 0.000601123 Function value and RMS = -10088.7402107837 0.0006248873 after 7 LBFGS steps Proposed step size: 0.0017749111 New energy: -10088.7402128745 LBFGS step = 0.001774911 Function value and RMS = -10088.7402128745 0.0008418319 after 8 LBFGS steps Proposed step size: 0.0027987102 New energy: -10088.7402155567 LBFGS step = 0.002798710 Function value and RMS = -10088.7402155567 0.0012186118 after 9 LBFGS steps Proposed step size: 0.0037447084 New energy: -10088.7402184531 LBFGS step = 0.003744708 Function value and RMS = -10088.7402184531 0.0009110538 after 10 LBFGS steps Proposed step size: 0.0008217827 New energy: -10088.7402204098 LBFGS step = 0.000821783 Function value and RMS = -10088.7402204098 0.0006310244 after 11 LBFGS steps Proposed step size: 0.0010966312 New energy: -10088.7402227577 LBFGS step = 0.001096631 Function value and RMS = -10088.7402227577 0.0008564954 after 12 LBFGS steps Proposed step size: 0.0012572853 New energy: -10088.7402244182 LBFGS step = 0.001257285 Function value and RMS = -10088.7402244182 0.0010543425 after 13 LBFGS steps Proposed step size: 0.0017626599 New energy: -10088.7402266366 LBFGS step = 0.001762660 Function value and RMS = -10088.7402266366 0.0007915659 after 14 LBFGS steps Proposed step size: 0.0033717690 New energy: -10088.7402288420 LBFGS step = 0.003371769 Function value and RMS = -10088.7402288420 0.0013441178 after 15 LBFGS steps Proposed step size: 0.0012990596 New energy: -10088.7402306870 LBFGS step = 0.001299060 Function value and RMS = -10088.7402306870 0.0007963647 after 16 LBFGS steps Proposed step size: 0.0002719585 New energy: -10088.7402318930 LBFGS step = 0.000271959 Function value and RMS = -10088.7402318930 0.0007119457 after 17 LBFGS steps Proposed step size: 0.0017128436 New energy: -10088.7402347652 LBFGS step = 0.001712844 Function value and RMS = -10088.7402347652 0.0010582843 after 18 LBFGS steps Proposed step size: 0.0021392567 New energy: -10088.7402361166 LBFGS step = 0.002139257 Function value and RMS = -10088.7402361166 0.0013473085 after 19 LBFGS steps Proposed step size: 0.0002321813 New energy: -10088.7402376523 LBFGS step = 0.000232181 Function value and RMS = -10088.7402376523 0.0007626501 after 20 LBFGS steps Proposed step size: 0.0014153915 New energy: -10088.7402399071 LBFGS step = 0.001415391 Function value and RMS = -10088.7402399071 0.0006482445 after 21 LBFGS steps Proposed step size: 0.0017648223 New energy: -10088.7402417213 LBFGS step = 0.001764822 Function value and RMS = -10088.7402417213 0.0008054492 after 22 LBFGS steps Proposed step size: 0.0032249356 New energy: -10088.7402454568 LBFGS step = 0.003224936 Function value and RMS = -10088.7402454568 0.0009776829 after 23 LBFGS steps Proposed step size: 0.0076094561 New energy: -10088.7402405515 LBFGS step = 0.007609456 Function value and RMS = -10088.7402405515 0.0037797430 after 24 LBFGS steps Proposed step size: 0.0028336566 New energy: -10088.7402500762 LBFGS step = 0.002833657 Function value and RMS = -10088.7402500762 0.0006896031 after 25 LBFGS steps Proposed step size: 0.0001447205 New energy: -10088.7402509907 LBFGS step = 0.000144720 Function value and RMS = -10088.7402509907 0.0005738479 after 26 LBFGS steps Proposed step size: 0.0011296531 New energy: -10088.7402539691 LBFGS step = 0.001129653 Function value and RMS = -10088.7402539691 0.0007905726 after 27 LBFGS steps Proposed step size: 0.0025298816 New energy: -10088.7402572241 LBFGS step = 0.002529882 Function value and RMS = -10088.7402572241 0.0012300396 after 28 LBFGS steps Proposed step size: 0.0055962324 New energy: -10088.7402608041 LBFGS step = 0.005596232 Function value and RMS = -10088.7402608041 0.0012440363 after 29 LBFGS steps Proposed step size: 0.0016514775 New energy: -10088.7402636576 LBFGS step = 0.001651478 Function value and RMS = -10088.7402636576 0.0007456086 after 30 LBFGS steps Proposed step size: 0.0020231991 New energy: -10088.7402663426 LBFGS step = 0.002023199 Function value and RMS = -10088.7402663426 0.0008812307 after 31 LBFGS steps Proposed step size: 0.0020792073 New energy: -10088.7402686812 LBFGS step = 0.002079207 Function value and RMS = -10088.7402686812 0.0011416841 after 32 LBFGS steps Proposed step size: 0.0035586222 New energy: -10088.7402724419 LBFGS step = 0.003558622 Function value and RMS = -10088.7402724419 0.0009598598 after 33 LBFGS steps Proposed step size: 0.0028401101 New energy: -10088.7402750216 LBFGS step = 0.002840110 Function value and RMS = -10088.7402750216 0.0012419617 after 34 LBFGS steps Proposed step size: 0.0014922392 New energy: -10088.7402774161 LBFGS step = 0.001492239 Function value and RMS = -10088.7402774161 0.0007753846 after 35 LBFGS steps Proposed step size: 0.0007242358 New energy: -10088.7402794398 LBFGS step = 0.000724236 Function value and RMS = -10088.7402794398 0.0008034598 after 36 LBFGS steps Proposed step size: 0.0024151879 New energy: -10088.7402825663 LBFGS step = 0.002415188 Function value and RMS = -10088.7402825663 0.0011648708 after 37 LBFGS steps Proposed step size: 0.0043488126 New energy: -10088.7402847875 LBFGS step = 0.004348813 Function value and RMS = -10088.7402847875 0.0014281924 after 38 LBFGS steps Proposed step size: 0.0004999296 New energy: -10088.7402871298 LBFGS step = 0.000499930 Function value and RMS = -10088.7402871298 0.0007347036 after 39 LBFGS steps Proposed step size: 0.0015880799 New energy: -10088.7402894115 LBFGS step = 0.001588080 Function value and RMS = -10088.7402894115 0.0007616255 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007185349 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0007616 Beginning of optimization cycle 41. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.73184 -7.79329 -7.67039 -10088.740293281153 -10088.740293273702 -10088.740289411508 Predicted gradient component = -0.0000037253 Function value and RMS = -7.7932920343 0.0010737153 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0695847062 ,factor on device: 0.0695847062 ,G norm: 0.0695847062 Proposed step size: 0.0069584706 D,D2,D3,E+,E-,E = -7.75792 -7.79282 -7.72301 -10088.740293336101 -10088.740293244831 -10088.740289411508 Predicted gradient component = -0.0000456348 New energy: -7.7928226175 LBFGS step = 0.000484203 Function value and RMS = -7.7928226175 0.0330601585 after 1 LBFGS steps Eigenvalue % change = 0.006023706 Proposed step size: 0.000466176 D,D2,D3,E+,E-,E = -7.71042 -7.79329 -7.62755 -10088.740293262526 -10088.740293270908 -10088.740289411508 Predicted gradient component = 0.0000041910 New energy: -7.7932927035 LBFGS step = 0.000466176 Function value and RMS = -7.7932927035 0.0002910880 after 2 LBFGS steps Eigenvalue % change = 0.006031930 Proposed step size: 0.000004038 D,D2,D3,E+,E-,E = -7.72625 -7.79329 -7.65921 -10088.740293258801 -10088.740293290466 -10088.740289411508 Predicted gradient component = 0.0000158325 New energy: -7.7932927885 LBFGS step = 0.000004038 Function value and RMS = -7.7932927885 0.0002523897 after 3 LBFGS steps Eigenvalue % change = 0.000001090 Diagonal inverse Hessian elements = 0.0003811186 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.793293 overlap 1.000000 EF step uphill of magnitude 0.000001 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000006 -7.793293 -0.000001 0.500000 0.000132 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7402894413 0.0007616255 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0018351896 New energy: -10088.7402913757 LBFGS step = 0.001835190 Function value and RMS = -10088.7402913757 0.0009273227 after 1 LBFGS steps Proposed step size: 0.0046189048 New energy: -10088.7402933268 LBFGS step = 0.004618905 Function value and RMS = -10088.7402933268 0.0022011354 after 2 LBFGS steps Proposed step size: 0.0014862501 New energy: -10088.7402972039 LBFGS step = 0.001486250 Function value and RMS = -10088.7402972039 0.0007974945 after 3 LBFGS steps Proposed step size: 0.0004727053 New energy: -10088.7402988523 LBFGS step = 0.000472705 Function value and RMS = -10088.7402988523 0.0006811920 after 4 LBFGS steps Proposed step size: 0.0015224948 New energy: -10088.7403011117 LBFGS step = 0.001522495 Function value and RMS = -10088.7403011117 0.0008899957 after 5 LBFGS steps Proposed step size: 0.0028546671 New energy: -10088.7403040146 LBFGS step = 0.002854667 Function value and RMS = -10088.7403040146 0.0010888992 after 6 LBFGS steps Proposed step size: 0.0050210220 New energy: -10088.7403060151 LBFGS step = 0.005021022 Function value and RMS = -10088.7403060151 0.0014469428 after 7 LBFGS steps Proposed step size: 0.0001415121 New energy: -10088.7403084291 LBFGS step = 0.000141512 Function value and RMS = -10088.7403084291 0.0006146714 after 8 LBFGS steps Proposed step size: 0.0004190572 New energy: -10088.7403099006 LBFGS step = 0.000419057 Function value and RMS = -10088.7403099006 0.0007130965 after 9 LBFGS steps Proposed step size: 0.0012365241 New energy: -10088.7403117763 LBFGS step = 0.001236524 Function value and RMS = -10088.7403117763 0.0008785990 after 10 LBFGS steps Proposed step size: 0.0033288215 New energy: -10088.7403137442 LBFGS step = 0.003328822 Function value and RMS = -10088.7403137442 0.0019441638 after 11 LBFGS steps Proposed step size: 0.0021645857 New energy: -10088.7403170094 LBFGS step = 0.002164586 Function value and RMS = -10088.7403170094 0.0008052749 after 12 LBFGS steps Proposed step size: 0.0013600480 New energy: -10088.7403187724 LBFGS step = 0.001360048 Function value and RMS = -10088.7403187724 0.0006367819 after 13 LBFGS steps Proposed step size: 0.0019540609 New energy: -10088.7403207682 LBFGS step = 0.001954061 Function value and RMS = -10088.7403207682 0.0008675633 after 14 LBFGS steps Proposed step size: 0.0026286608 New energy: -10088.7403234979 LBFGS step = 0.002628661 Function value and RMS = -10088.7403234979 0.0010849414 after 15 LBFGS steps Proposed step size: 0.0057530542 New energy: -10088.7403252060 LBFGS step = 0.005753054 Function value and RMS = -10088.7403252060 0.0020384469 after 16 LBFGS steps Proposed step size: 0.0003121703 New energy: -10088.7403291063 LBFGS step = 0.000312170 Function value and RMS = -10088.7403291063 0.0007107135 after 17 LBFGS steps Proposed step size: 0.0001600578 New energy: -10088.7403306030 LBFGS step = 0.000160058 Function value and RMS = -10088.7403306030 0.0006938265 after 18 LBFGS steps Proposed step size: 0.0009462768 New energy: -10088.7403326454 LBFGS step = 0.000946277 Function value and RMS = -10088.7403326454 0.0008510421 after 19 LBFGS steps Proposed step size: 0.0028767760 New energy: -10088.7403355530 LBFGS step = 0.002876776 Function value and RMS = -10088.7403355530 0.0012793282 after 20 LBFGS steps Proposed step size: 0.0044434794 New energy: -10088.7403380917 LBFGS step = 0.004443479 Function value and RMS = -10088.7403380917 0.0010630857 after 21 LBFGS steps Proposed step size: 0.0008866949 New energy: -10088.7403401472 LBFGS step = 0.000886695 Function value and RMS = -10088.7403401472 0.0006097538 after 22 LBFGS steps Proposed step size: 0.0016085513 New energy: -10088.7403421653 LBFGS step = 0.001608551 Function value and RMS = -10088.7403421653 0.0007755208 after 23 LBFGS steps Proposed step size: 0.0015863989 New energy: -10088.7403439572 LBFGS step = 0.001586399 Function value and RMS = -10088.7403439572 0.0009856977 after 24 LBFGS steps Proposed step size: 0.0033765171 New energy: -10088.7403471107 LBFGS step = 0.003376517 Function value and RMS = -10088.7403471107 0.0009602056 after 25 LBFGS steps Proposed step size: 0.0019563189 New energy: -10088.7403493011 LBFGS step = 0.001956319 Function value and RMS = -10088.7403493011 0.0011169912 after 26 LBFGS steps Proposed step size: 0.0006577165 New energy: -10088.7403512048 LBFGS step = 0.000657716 Function value and RMS = -10088.7403512048 0.0007854514 after 27 LBFGS steps Proposed step size: 0.0008088783 New energy: -10088.7403532369 LBFGS step = 0.000808878 Function value and RMS = -10088.7403532369 0.0007589355 after 28 LBFGS steps Proposed step size: 0.0019186544 New energy: -10088.7403553138 LBFGS step = 0.001918654 Function value and RMS = -10088.7403553138 0.0009389740 after 29 LBFGS steps Proposed step size: 0.0033100543 New energy: -10088.7403574502 LBFGS step = 0.003310054 Function value and RMS = -10088.7403574502 0.0010461353 after 30 LBFGS steps Proposed step size: 0.0011769364 New energy: -10088.7403593669 LBFGS step = 0.001176936 Function value and RMS = -10088.7403593669 0.0006944841 after 31 LBFGS steps Proposed step size: 0.0014652432 New energy: -10088.7403613320 LBFGS step = 0.001465243 Function value and RMS = -10088.7403613320 0.0007989689 after 32 LBFGS steps Proposed step size: 0.0016931144 New energy: -10088.7403634535 LBFGS step = 0.001693114 Function value and RMS = -10088.7403634535 0.0010080438 after 33 LBFGS steps Proposed step size: 0.0031530230 New energy: -10088.7403662754 LBFGS step = 0.003153023 Function value and RMS = -10088.7403662754 0.0011276982 after 34 LBFGS steps Proposed step size: 0.0014004209 New energy: -10088.7403687006 LBFGS step = 0.001400421 Function value and RMS = -10088.7403687006 0.0007913756 after 35 LBFGS steps Proposed step size: 0.0012282022 New energy: -10088.7403709218 LBFGS step = 0.001228202 Function value and RMS = -10088.7403709218 0.0008276884 after 36 LBFGS steps Proposed step size: 0.0014291668 New energy: -10088.7403731709 LBFGS step = 0.001429167 Function value and RMS = -10088.7403731709 0.0009531331 after 37 LBFGS steps Proposed step size: 0.0035338595 New energy: -10088.7403761577 LBFGS step = 0.003533859 Function value and RMS = -10088.7403761577 0.0012425299 after 38 LBFGS steps Proposed step size: 0.0027359307 New energy: -10088.7403790541 LBFGS step = 0.002735931 Function value and RMS = -10088.7403790541 0.0009930582 after 39 LBFGS steps Proposed step size: 0.0017027857 New energy: -10088.7403815491 LBFGS step = 0.001702786 Function value and RMS = -10088.7403815491 0.0008261921 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007289600 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0008262 Beginning of optimization cycle 42. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.73650 -7.79135 -7.68164 -10088.740385415964 -10088.740385418758 -10088.740381549112 Predicted gradient component = 0.0000013970 Function value and RMS = -7.7913515970 0.0059942674 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.3884729257 ,factor on device: 0.3884729257 ,G norm: 0.3884729257 Proposed step size: 0.0388472926 D,D2,D3,E+,E-,E = -7.29971 -7.27837 -7.32104 -10088.740385215729 -10088.740385182202 -10088.740381549112 Predicted gradient component = -0.0000167638 New energy: -7.2783708213 Function increased from -7.7913515970 to -7.2783708213 - reducing step size to 0.0015091121 D,D2,D3,E+,E-,E = -7.72998 -7.78675 -7.67321 -10088.740385442972 -10088.740385385230 -10088.740381549112 Predicted gradient component = -0.0000288710 New energy: -7.7867483382 Function increased from -7.7913515970 to -7.7867483382 - reducing step size to 0.0001509112 D,D2,D3,E+,E-,E = -7.71787 -7.79136 -7.64438 -10088.740385420620 -10088.740385395475 -10088.740381549112 Predicted gradient component = -0.0000125729 New energy: -7.7913582968 LBFGS step = 0.000150911 Function value and RMS = -7.7913582968 0.0048584373 after 1 LBFGS steps Eigenvalue % change = 0.000085989 Proposed step size: 0.000065077 D,D2,D3,E+,E-,E = -7.73557 -7.79137 -7.67976 -10088.740385422483 -10088.740385411307 -10088.740381549112 Predicted gradient component = -0.0000055879 New energy: -7.7913686683 LBFGS step = 0.000065077 Function value and RMS = -7.7913686683 0.0006027304 after 2 LBFGS steps Eigenvalue % change = 0.000133116 Proposed step size: 0.000008633 D,D2,D3,E+,E-,E = -7.72718 -7.79137 -7.66300 -10088.740385415033 -10088.740385410376 -10088.740381549112 Predicted gradient component = -0.0000023283 New energy: -7.7913689797 LBFGS step = 0.000008633 Function value and RMS = -7.7913689797 0.0005119258 after 3 LBFGS steps Eigenvalue % change = 0.000003997 Proposed step size: 0.000063462 D,D2,D3,E+,E-,E = -7.70018 -7.79137 -7.60898 -10088.740385393612 -10088.740385404788 -10088.740381549112 Predicted gradient component = 0.0000055879 New energy: -7.7913701320 LBFGS step = 0.000063462 Function value and RMS = -7.7913701320 0.0006086524 after 4 LBFGS steps Eigenvalue % change = 0.000014789 Proposed step size: 0.000050026 D,D2,D3,E+,E-,E = -7.72066 -7.79137 -7.64996 -10088.740385429002 -10088.740385389887 -10088.740381549112 Predicted gradient component = -0.0000195578 New energy: -7.7913693319 LBFGS step = 0.000050026 Function value and RMS = -7.7913693319 0.0019781897 after 5 LBFGS steps Eigenvalue % change = 0.000010268 Proposed step size: 0.000028295 D,D2,D3,E+,E-,E = -7.73277 -7.79137 -7.67417 -10088.740385419689 -10088.740385411307 -10088.740381549112 Predicted gradient component = -0.0000041910 New energy: -7.7913704335 LBFGS step = 0.000028295 Function value and RMS = -7.7913704335 0.0003217919 after 6 LBFGS steps Eigenvalue % change = 0.000014138 Proposed step size: 0.000004764 D,D2,D3,E+,E-,E = -7.77654 -7.79137 -7.76172 -10088.740385439247 -10088.740385435522 -10088.740381549112 Predicted gradient component = -0.0000018626 New energy: -7.7913704758 LBFGS step = 0.000004764 Function value and RMS = -7.7913704758 0.0002401043 after 7 LBFGS steps Eigenvalue % change = 0.000000543 Diagonal inverse Hessian elements = 0.0002950925 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.791370 overlap 1.000000 EF step uphill of magnitude 0.000001 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000005 -7.791370 -0.000001 0.500000 0.000135 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7403815351 0.0008261921 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0021052439 New energy: -10088.7403840851 LBFGS step = 0.002105244 Function value and RMS = -10088.7403840851 0.0008736023 after 1 LBFGS steps Proposed step size: 0.0026714387 New energy: -10088.7403863901 LBFGS step = 0.002671439 Function value and RMS = -10088.7403863901 0.0014070175 after 2 LBFGS steps Proposed step size: 0.0011614615 New energy: -10088.7403889047 LBFGS step = 0.001161462 Function value and RMS = -10088.7403889047 0.0007870495 after 3 LBFGS steps Proposed step size: 0.0015758743 New energy: -10088.7403912889 LBFGS step = 0.001575874 Function value and RMS = -10088.7403912889 0.0007592166 after 4 LBFGS steps Proposed step size: 0.0015045701 New energy: -10088.7403931720 LBFGS step = 0.001504570 Function value and RMS = -10088.7403931720 0.0008869108 after 5 LBFGS steps Proposed step size: 0.0043545713 New energy: -10088.7403955571 LBFGS step = 0.004354571 Function value and RMS = -10088.7403955571 0.0017391424 after 6 LBFGS steps Proposed step size: 0.0012667752 New energy: -10088.7403984750 LBFGS step = 0.001266775 Function value and RMS = -10088.7403984750 0.0007708823 after 7 LBFGS steps Proposed step size: 0.0004826515 New energy: -10088.7403999390 LBFGS step = 0.000482652 Function value and RMS = -10088.7403999390 0.0006710293 after 8 LBFGS steps Proposed step size: 0.0012686771 New energy: -10088.7404019162 LBFGS step = 0.001268677 Function value and RMS = -10088.7404019162 0.0007910290 after 9 LBFGS steps Proposed step size: 0.0024414069 New energy: -10088.7404038087 LBFGS step = 0.002441407 Function value and RMS = -10088.7404038087 0.0013874290 after 10 LBFGS steps Proposed step size: 0.0017299346 New energy: -10088.7404060205 LBFGS step = 0.001729935 Function value and RMS = -10088.7404060205 0.0007742348 after 11 LBFGS steps Proposed step size: 0.0016897601 New energy: -10088.7404079577 LBFGS step = 0.001689760 Function value and RMS = -10088.7404079577 0.0006433093 after 12 LBFGS steps Proposed step size: 0.0016059184 New energy: -10088.7404097784 LBFGS step = 0.001605918 Function value and RMS = -10088.7404097784 0.0008576103 after 13 LBFGS steps Proposed step size: 0.0027928166 New energy: -10088.7404119922 LBFGS step = 0.002792817 Function value and RMS = -10088.7404119922 0.0012804306 after 14 LBFGS steps Proposed step size: 0.0014848856 New energy: -10088.7404142320 LBFGS step = 0.001484886 Function value and RMS = -10088.7404142320 0.0007847674 after 15 LBFGS steps Proposed step size: 0.0011042432 New energy: -10088.7404162930 LBFGS step = 0.001104243 Function value and RMS = -10088.7404162930 0.0006860462 after 16 LBFGS steps Proposed step size: 0.0011590660 New energy: -10088.7404180560 LBFGS step = 0.001159066 Function value and RMS = -10088.7404180560 0.0008691368 after 17 LBFGS steps Proposed step size: 0.0022466774 New energy: -10088.7404202605 LBFGS step = 0.002246677 Function value and RMS = -10088.7404202605 0.0011290544 after 18 LBFGS steps Proposed step size: 0.0022422577 New energy: -10088.7404226968 LBFGS step = 0.002242258 Function value and RMS = -10088.7404226968 0.0008270804 after 19 LBFGS steps Proposed step size: 0.0020808388 New energy: -10088.7404248249 LBFGS step = 0.002080839 Function value and RMS = -10088.7404248249 0.0007172156 after 20 LBFGS steps Proposed step size: 0.0017187255 New energy: -10088.7404267080 LBFGS step = 0.001718726 Function value and RMS = -10088.7404267080 0.0008904464 after 21 LBFGS steps Proposed step size: 0.0018559537 New energy: -10088.7404288594 LBFGS step = 0.001855954 Function value and RMS = -10088.7404288594 0.0009137928 after 22 LBFGS steps Proposed step size: 0.0024276326 New energy: -10088.7404314671 LBFGS step = 0.002427633 Function value and RMS = -10088.7404314671 0.0009366637 after 23 LBFGS steps Proposed step size: 0.0017057366 New energy: -10088.7404334275 LBFGS step = 0.001705737 Function value and RMS = -10088.7404334275 0.0008084592 after 24 LBFGS steps Proposed step size: 0.0009640757 New energy: -10088.7404351309 LBFGS step = 0.000964076 Function value and RMS = -10088.7404351309 0.0007517076 after 25 LBFGS steps Proposed step size: 0.0018509084 New energy: -10088.7404375784 LBFGS step = 0.001850908 Function value and RMS = -10088.7404375784 0.0008346736 after 26 LBFGS steps Proposed step size: 0.0038819459 New energy: -10088.7404385014 LBFGS step = 0.003881946 Function value and RMS = -10088.7404385014 0.0020431606 after 27 LBFGS steps Proposed step size: 0.0004828623 New energy: -10088.7404416567 LBFGS step = 0.000482862 Function value and RMS = -10088.7404416567 0.0007470655 after 28 LBFGS steps Proposed step size: 0.0008504363 New energy: -10088.7404430807 LBFGS step = 0.000850436 Function value and RMS = -10088.7404430807 0.0005956735 after 29 LBFGS steps Proposed step size: 0.0017172368 New energy: -10088.7404447878 LBFGS step = 0.001717237 Function value and RMS = -10088.7404447878 0.0007735363 after 30 LBFGS steps Proposed step size: 0.0027195634 New energy: -10088.7404475259 LBFGS step = 0.002719563 Function value and RMS = -10088.7404475259 0.0009184747 after 31 LBFGS steps Proposed step size: 0.0057422133 New energy: -10088.7404458849 LBFGS step = 0.005742213 Function value and RMS = -10088.7404458849 0.0027122385 after 32 LBFGS steps Proposed step size: 0.0016903270 New energy: -10088.7404510630 LBFGS step = 0.001690327 Function value and RMS = -10088.7404510630 0.0005970316 after 33 LBFGS steps Proposed step size: 0.0001569623 New energy: -10088.7404518761 LBFGS step = 0.000156962 Function value and RMS = -10088.7404518761 0.0005034895 after 34 LBFGS steps Proposed step size: 0.0008458669 New energy: -10088.7404537890 LBFGS step = 0.000845867 Function value and RMS = -10088.7404537890 0.0006918173 after 35 LBFGS steps Proposed step size: 0.0018050794 New energy: -10088.7404557867 LBFGS step = 0.001805079 Function value and RMS = -10088.7404557867 0.0009727476 after 36 LBFGS steps Proposed step size: 0.0036722848 New energy: -10088.7404578170 LBFGS step = 0.003672285 Function value and RMS = -10088.7404578170 0.0009071086 after 37 LBFGS steps Proposed step size: 0.0010019786 New energy: -10088.7404594431 LBFGS step = 0.001001979 Function value and RMS = -10088.7404594431 0.0005532951 after 38 LBFGS steps Proposed step size: 0.0015184460 New energy: -10088.7404611921 LBFGS step = 0.001518446 Function value and RMS = -10088.7404611921 0.0007182393 after 39 LBFGS steps Proposed step size: 0.0013398657 New energy: -10088.7404626021 LBFGS step = 0.001339866 Function value and RMS = -10088.7404626021 0.0008948884 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007404571 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0008949 Beginning of optimization cycle 43. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.87806 -7.79163 -7.96448 -10088.740466525778 -10088.740466556512 -10088.740462602116 Predicted gradient component = 0.0000153668 Function value and RMS = -7.7916313587 0.0067762571 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.4391516544 ,factor on device: 0.4391516544 ,G norm: 0.4391516544 Proposed step size: 0.0439151654 D,D2,D3,E+,E-,E = -7.00355 -6.95726 -7.04983 -10088.740466037765 -10088.740466170013 -10088.740462602116 Predicted gradient component = 0.0000661239 New energy: -6.9572573933 Function increased from -7.7916313587 to -6.9572573933 - reducing step size to 0.0019285418 D,D2,D3,E+,E-,E = -7.86688 -7.78405 -7.94972 -10088.740466533229 -10088.740466537885 -10088.740462602116 Predicted gradient component = 0.0000023283 New energy: -7.7840467519 Function increased from -7.7916313587 to -7.7840467519 - reducing step size to 0.0001928542 D,D2,D3,E+,E-,E = -7.91252 -7.79163 -8.03340 -10088.740466557443 -10088.740466559306 -10088.740462602116 Predicted gradient component = 0.0000009313 New energy: -7.7916317369 LBFGS step = 0.000192854 Function value and RMS = -7.7916317369 0.0069491339 after 1 LBFGS steps Eigenvalue % change = 0.000004854 Proposed step size: 0.000095167 D,D2,D3,E+,E-,E = -7.91345 -7.79165 -8.03524 -10088.740466549061 -10088.740466568619 -10088.740462602116 Predicted gradient component = 0.0000097789 New energy: -7.7916531544 LBFGS step = 0.000095167 Function value and RMS = -7.7916531544 0.0005206973 after 2 LBFGS steps Eigenvalue % change = 0.000274877 Proposed step size: 0.000007325 D,D2,D3,E+,E-,E = -7.92556 -7.79165 -8.05946 -10088.740466566756 -10088.740466563031 -10088.740462602116 Predicted gradient component = -0.0000018626 New energy: -7.7916533766 LBFGS step = 0.000007325 Function value and RMS = -7.7916533766 0.0004148627 after 3 LBFGS steps Eigenvalue % change = 0.000002852 Proposed step size: 0.000040049 D,D2,D3,E+,E-,E = -7.90413 -7.79165 -8.01662 -10088.740466554649 -10088.740466553718 -10088.740462602116 Predicted gradient component = -0.0000004657 New energy: -7.7916538799 LBFGS step = 0.000040049 Function value and RMS = -7.7916538799 0.0005519716 after 4 LBFGS steps Eigenvalue % change = 0.000006459 Proposed step size: 0.000025785 D,D2,D3,E+,E-,E = -7.90693 -7.79165 -8.02220 -10088.740466558374 -10088.740466552787 -10088.740462602116 Predicted gradient component = -0.0000027940 New energy: -7.7916538961 LBFGS step = 0.000025785 Function value and RMS = -7.7916538961 0.0008912939 after 5 LBFGS steps Eigenvalue % change = 0.000000208 Proposed step size: 0.000010336 D,D2,D3,E+,E-,E = -7.90134 -7.79165 -8.01103 -10088.740466552787 -10088.740466552787 -10088.740462602116 Predicted gradient component = 0.0000000000 New energy: -7.7916541287 LBFGS step = 0.000010336 Function value and RMS = -7.7916541287 0.0003067555 after 6 LBFGS steps Eigenvalue % change = 0.000002985 Proposed step size: 0.000005653 D,D2,D3,E+,E-,E = -7.94418 -7.79165 -8.09671 -10088.740466575138 -10088.740466573276 -10088.740462602116 Predicted gradient component = -0.0000009313 New energy: -7.7916541995 LBFGS step = 0.000005653 Function value and RMS = -7.7916541995 0.0002220800 after 7 LBFGS steps Eigenvalue % change = 0.000000909 Diagonal inverse Hessian elements = 0.0002032597 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.791654 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000001 -7.791654 -0.000000 0.500000 0.000131 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7404626254 0.0008948884 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0021366284 New energy: -10088.7404649192 LBFGS step = 0.002136628 Function value and RMS = -10088.7404649192 0.0007073781 after 1 LBFGS steps Proposed step size: 0.0016779852 New energy: -10088.7404666664 LBFGS step = 0.001677985 Function value and RMS = -10088.7404666664 0.0009740850 after 2 LBFGS steps Proposed step size: 0.0013299785 New energy: -10088.7404686073 LBFGS step = 0.001329978 Function value and RMS = -10088.7404686073 0.0006899024 after 3 LBFGS steps Proposed step size: 0.0008696097 New energy: -10088.7404700899 LBFGS step = 0.000869610 Function value and RMS = -10088.7404700899 0.0006712635 after 4 LBFGS steps Proposed step size: 0.0020953098 New energy: -10088.7404718790 LBFGS step = 0.002095310 Function value and RMS = -10088.7404718790 0.0011684118 after 5 LBFGS steps Proposed step size: 0.0015195284 New energy: -10088.7404736690 LBFGS step = 0.001519528 Function value and RMS = -10088.7404736690 0.0006735184 after 6 LBFGS steps Proposed step size: 0.0006198949 New energy: -10088.7404748248 LBFGS step = 0.000619895 Function value and RMS = -10088.7404748248 0.0005909379 after 7 LBFGS steps Proposed step size: 0.0018649369 New energy: -10088.7404764984 LBFGS step = 0.001864937 Function value and RMS = -10088.7404764984 0.0008442778 after 8 LBFGS steps Proposed step size: 0.0018564377 New energy: -10088.7404778544 LBFGS step = 0.001856438 Function value and RMS = -10088.7404778544 0.0011475810 after 9 LBFGS steps Proposed step size: 0.0003348785 New energy: -10088.7404791648 LBFGS step = 0.000334879 Function value and RMS = -10088.7404791648 0.0006537564 after 10 LBFGS steps Proposed step size: 0.0009152646 New energy: -10088.7404809091 LBFGS step = 0.000915265 Function value and RMS = -10088.7404809091 0.0005386451 after 11 LBFGS steps Proposed step size: 0.0008512453 New energy: -10088.7404818870 LBFGS step = 0.000851245 Function value and RMS = -10088.7404818870 0.0005956569 after 12 LBFGS steps Proposed step size: 0.0032663643 New energy: -10088.7404830828 LBFGS step = 0.003266364 Function value and RMS = -10088.7404830828 0.0014937942 after 13 LBFGS steps Proposed step size: 0.0005896437 New energy: -10088.7404851411 LBFGS step = 0.000589644 Function value and RMS = -10088.7404851411 0.0005710452 after 14 LBFGS steps Proposed step size: 0.0001138296 New energy: -10088.7404859718 LBFGS step = 0.000113830 Function value and RMS = -10088.7404859718 0.0005335508 after 15 LBFGS steps Proposed step size: 0.0008721532 New energy: -10088.7404875457 LBFGS step = 0.000872153 Function value and RMS = -10088.7404875457 0.0006433752 after 16 LBFGS steps Proposed step size: 0.0020762471 New energy: -10088.7404876966 LBFGS step = 0.002076247 Function value and RMS = -10088.7404876966 0.0018697018 after 17 LBFGS steps Proposed step size: 0.0001811875 New energy: -10088.7404898806 LBFGS step = 0.000181187 Function value and RMS = -10088.7404898806 0.0006643760 after 18 LBFGS steps Proposed step size: 0.0006262490 New energy: -10088.7404908855 LBFGS step = 0.000626249 Function value and RMS = -10088.7404908855 0.0004644346 after 19 LBFGS steps Proposed step size: 0.0014093579 New energy: -10088.7404922023 LBFGS step = 0.001409358 Function value and RMS = -10088.7404922023 0.0006535680 after 20 LBFGS steps Proposed step size: 0.0017823911 New energy: -10088.7404939588 LBFGS step = 0.001782391 Function value and RMS = -10088.7404939588 0.0007397868 after 21 LBFGS steps Proposed step size: 0.0037981592 New energy: -10088.7404951695 LBFGS step = 0.003798159 Function value and RMS = -10088.7404951695 0.0021434511 after 22 LBFGS steps Proposed step size: 0.0011685445 New energy: -10088.7404986648 LBFGS step = 0.001168545 Function value and RMS = -10088.7404986648 0.0006538836 after 23 LBFGS steps Proposed step size: 0.0001043424 New energy: -10088.7404998969 LBFGS step = 0.000104342 Function value and RMS = -10088.7404998969 0.0004771839 after 24 LBFGS steps Proposed step size: 0.0008329901 New energy: -10088.7405014774 LBFGS step = 0.000832990 Function value and RMS = -10088.7405014774 0.0006231789 after 25 LBFGS steps Proposed step size: 0.0016301212 New energy: -10088.7405032013 LBFGS step = 0.001630121 Function value and RMS = -10088.7405032013 0.0011175376 after 26 LBFGS steps Proposed step size: 0.0022863812 New energy: -10088.7405055435 LBFGS step = 0.002286381 Function value and RMS = -10088.7405055435 0.0006629205 after 27 LBFGS steps Proposed step size: 0.0017258152 New energy: -10088.7405072311 LBFGS step = 0.001725815 Function value and RMS = -10088.7405072311 0.0005619918 after 28 LBFGS steps Proposed step size: 0.0023080458 New energy: -10088.7405088358 LBFGS step = 0.002308046 Function value and RMS = -10088.7405088358 0.0009720441 after 29 LBFGS steps Proposed step size: 0.0006682275 New energy: -10088.7405102598 LBFGS step = 0.000668228 Function value and RMS = -10088.7405102598 0.0007214644 after 30 LBFGS steps Proposed step size: 0.0009231232 New energy: -10088.7405119762 LBFGS step = 0.000923123 Function value and RMS = -10088.7405119762 0.0006968747 after 31 LBFGS steps Proposed step size: 0.0016089017 New energy: -10088.7405140270 LBFGS step = 0.001608902 Function value and RMS = -10088.7405140270 0.0008601001 after 32 LBFGS steps Proposed step size: 0.0024920979 New energy: -10088.7405150719 LBFGS step = 0.002492098 Function value and RMS = -10088.7405150719 0.0011776216 after 33 LBFGS steps Proposed step size: 0.0001932060 New energy: -10088.7405165527 LBFGS step = 0.000193206 Function value and RMS = -10088.7405165527 0.0006096216 after 34 LBFGS steps Proposed step size: 0.0008561427 New energy: -10088.7405179115 LBFGS step = 0.000856143 Function value and RMS = -10088.7405179115 0.0006101197 after 35 LBFGS steps Proposed step size: 0.0013446595 New energy: -10088.7405192927 LBFGS step = 0.001344659 Function value and RMS = -10088.7405192927 0.0007250823 after 36 LBFGS steps Proposed step size: 0.0024748242 New energy: -10088.7405212000 LBFGS step = 0.002474824 Function value and RMS = -10088.7405212000 0.0013128639 after 37 LBFGS steps Proposed step size: 0.0027021668 New energy: -10088.7405234072 LBFGS step = 0.002702167 Function value and RMS = -10088.7405234072 0.0006371365 after 38 LBFGS steps Proposed step size: 0.0007202558 New energy: -10088.7405246440 LBFGS step = 0.000720256 Function value and RMS = -10088.7405246440 0.0005109789 after 39 LBFGS steps Proposed step size: 0.0012834765 New energy: -10088.7405264098 LBFGS step = 0.001283476 Function value and RMS = -10088.7405264098 0.0007229283 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0011703182 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0007229 Beginning of optimization cycle 44. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.84919 -7.79492 -7.90345 -10088.740530364215 -10088.740530304611 -10088.740526409820 Predicted gradient component = -0.0000298023 Function value and RMS = -7.7949227658 0.0034444929 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.2232286535 ,factor on device: 0.2232286535 ,G norm: 0.2232286535 Proposed step size: 0.0223228654 D,D2,D3,E+,E-,E = -7.84546 -7.74413 -7.94679 -10088.740530350246 -10088.740530314855 -10088.740526409820 Predicted gradient component = -0.0000176951 New energy: -7.7441318577 Function increased from -7.7949227658 to -7.7441318577 - reducing step size to 0.0004983103 D,D2,D3,E+,E-,E = -7.82218 -7.79451 -7.84984 -10088.740530360490 -10088.740530281328 -10088.740526409820 Predicted gradient component = -0.0000395812 New energy: -7.7945148876 LBFGS step = 0.000498310 Function value and RMS = -7.7945148876 0.0299299444 after 1 LBFGS steps Eigenvalue % change = 0.005232888 Proposed step size: 0.000441625 D,D2,D3,E+,E-,E = -7.85850 -7.79493 -7.92207 -10088.740530368872 -10088.740530309267 -10088.740526409820 Predicted gradient component = -0.0000298023 New energy: -7.7949293585 LBFGS step = 0.000441625 Function value and RMS = -7.7949293585 0.0006461247 after 2 LBFGS steps Eigenvalue % change = 0.005317186 Proposed step size: 0.000009550 D,D2,D3,E+,E-,E = -7.88644 -7.79493 -7.97795 -10088.740530380048 -10088.740530326031 -10088.740526409820 Predicted gradient component = -0.0000270084 New energy: -7.7949296661 LBFGS step = 0.000009550 Function value and RMS = -7.7949296661 0.0005351000 after 3 LBFGS steps Eigenvalue % change = 0.000003946 Proposed step size: 0.000068549 D,D2,D3,E+,E-,E = -7.85943 -7.79493 -7.92393 -10088.740530371666 -10088.740530307405 -10088.740526409820 Predicted gradient component = -0.0000321306 New energy: -7.7949308169 LBFGS step = 0.000068549 Function value and RMS = -7.7949308169 0.0006431462 after 4 LBFGS steps Eigenvalue % change = 0.000014764 Proposed step size: 0.000054757 D,D2,D3,E+,E-,E = -7.88923 -7.79493 -7.98354 -10088.740530382842 -10088.740530326031 -10088.740526409820 Predicted gradient component = -0.0000284053 New energy: -7.7949300253 LBFGS step = 0.000054757 Function value and RMS = -7.7949300253 0.0020256890 after 5 LBFGS steps Eigenvalue % change = 0.000010155 Proposed step size: 0.000028447 D,D2,D3,E+,E-,E = -7.87247 -7.79493 -7.95001 -10088.740530385636 -10088.740530306473 -10088.740526409820 Predicted gradient component = -0.0000395812 New energy: -7.7949311898 LBFGS step = 0.000028447 Function value and RMS = -7.7949311898 0.0004282454 after 6 LBFGS steps Eigenvalue % change = 0.000014939 Proposed step size: 0.000007600 D,D2,D3,E+,E-,E = -7.85477 -7.79493 -7.91462 -10088.740530373529 -10088.740530300885 -10088.740526409820 Predicted gradient component = -0.0000363216 New energy: -7.7949313505 LBFGS step = 0.000007600 Function value and RMS = -7.7949313505 0.0003332972 after 7 LBFGS steps Eigenvalue % change = 0.000002061 Proposed step size: 0.000058946 D,D2,D3,E+,E-,E = -7.87247 -7.79493 -7.95001 -10088.740530378185 -10088.740530313924 -10088.740526409820 Predicted gradient component = -0.0000321306 New energy: -7.7949318835 LBFGS step = 0.000058946 Function value and RMS = -7.7949318835 0.0004283616 after 8 LBFGS steps Eigenvalue % change = 0.000006838 Proposed step size: 0.000040997 D,D2,D3,E+,E-,E = -7.89762 -7.79493 -8.00030 -10088.740530374460 -10088.740530342795 -10088.740526409820 Predicted gradient component = -0.0000158325 New energy: -7.7949321491 LBFGS step = 0.000040997 Function value and RMS = -7.7949321491 0.0003755648 after 9 LBFGS steps Eigenvalue % change = 0.000003408 Proposed step size: 0.000084772 D,D2,D3,E+,E-,E = -7.89948 -7.79493 -8.00402 -10088.740530379117 -10088.740530340001 -10088.740526409820 Predicted gradient component = -0.0000195578 New energy: -7.7949320171 LBFGS step = 0.000084772 Function value and RMS = -7.7949320171 0.0010157934 after 10 LBFGS steps Eigenvalue % change = 0.000001693 Proposed step size: 0.000017238 D,D2,D3,E+,E-,E = -7.87806 -7.79493 -7.96118 -10088.740530370735 -10088.740530326962 -10088.740526409820 Predicted gradient component = -0.0000218861 New energy: -7.7949324597 LBFGS step = 0.000017238 Function value and RMS = -7.7949324597 0.0002729962 after 11 LBFGS steps Eigenvalue % change = 0.000005678 Diagonal inverse Hessian elements = 0.0001735627 Reason for termination: Convergence achieved Smallest eigenvalue converged in 11 steps value is -7.794932 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000003 -7.794932 0.000000 0.500000 0.000162 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7405264396 0.0007229283 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0018726453 New energy: -10088.7405272704 LBFGS step = 0.001872645 Function value and RMS = -10088.7405272704 0.0014103215 after 1 LBFGS steps Proposed step size: 0.0004124957 New energy: -10088.7405288452 LBFGS step = 0.000412496 Function value and RMS = -10088.7405288452 0.0006968959 after 2 LBFGS steps Proposed step size: 0.0011484369 New energy: -10088.7405304583 LBFGS step = 0.001148437 Function value and RMS = -10088.7405304583 0.0005465461 after 3 LBFGS steps Proposed step size: 0.0013003965 New energy: -10088.7405315433 LBFGS step = 0.001300397 Function value and RMS = -10088.7405315433 0.0006526910 after 4 LBFGS steps Proposed step size: 0.0021738985 New energy: -10088.7405337365 LBFGS step = 0.002173899 Function value and RMS = -10088.7405337365 0.0006872975 after 5 LBFGS steps Proposed step size: 0.0052671921 New energy: -10088.7405292522 LBFGS step = 0.005267192 Function value and RMS = -10088.7405292522 0.0034353034 after 6 LBFGS steps Proposed step size: 0.0017202026 New energy: -10088.7405364392 LBFGS step = 0.001720203 Function value and RMS = -10088.7405364392 0.0005674503 after 7 LBFGS steps Proposed step size: 0.0000697352 New energy: -10088.7405370688 LBFGS step = 0.000069735 Function value and RMS = -10088.7405370688 0.0004509261 after 8 LBFGS steps Proposed step size: 0.0010071235 New energy: -10088.7405389380 LBFGS step = 0.001007124 Function value and RMS = -10088.7405389380 0.0005939420 after 9 LBFGS steps Proposed step size: 0.0018080375 New energy: -10088.7405407606 LBFGS step = 0.001808038 Function value and RMS = -10088.7405407606 0.0007842992 after 10 LBFGS steps Proposed step size: 0.0047505352 New energy: -10088.7405417236 LBFGS step = 0.004750535 Function value and RMS = -10088.7405417236 0.0015132286 after 11 LBFGS steps Proposed step size: 0.0003249505 New energy: -10088.7405439364 LBFGS step = 0.000324951 Function value and RMS = -10088.7405439364 0.0005015878 after 12 LBFGS steps Proposed step size: 0.0001135048 New energy: -10088.7405446526 LBFGS step = 0.000113505 Function value and RMS = -10088.7405446526 0.0004956837 after 13 LBFGS steps Proposed step size: 0.0009259999 New energy: -10088.7405459639 LBFGS step = 0.000926000 Function value and RMS = -10088.7405459639 0.0006454510 after 14 LBFGS steps Proposed step size: 0.0022095637 New energy: -10088.7405470982 LBFGS step = 0.002209564 Function value and RMS = -10088.7405470982 0.0014826163 after 15 LBFGS steps Proposed step size: 0.0011811170 New energy: -10088.7405489301 LBFGS step = 0.001181117 Function value and RMS = -10088.7405489301 0.0006494858 after 16 LBFGS steps Proposed step size: 0.0010237561 New energy: -10088.7405499583 LBFGS step = 0.001023756 Function value and RMS = -10088.7405499583 0.0004807085 after 17 LBFGS steps Proposed step size: 0.0012525360 New energy: -10088.7405510331 LBFGS step = 0.001252536 Function value and RMS = -10088.7405510331 0.0005915353 after 18 LBFGS steps Proposed step size: 0.0018752997 New energy: -10088.7405525362 LBFGS step = 0.001875300 Function value and RMS = -10088.7405525362 0.0008371335 after 19 LBFGS steps Proposed step size: 0.0025933345 New energy: -10088.7405538978 LBFGS step = 0.002593335 Function value and RMS = -10088.7405538978 0.0008335194 after 20 LBFGS steps Proposed step size: 0.0001814087 New energy: -10088.7405549921 LBFGS step = 0.000181409 Function value and RMS = -10088.7405549921 0.0004660002 after 21 LBFGS steps Proposed step size: 0.0001079123 New energy: -10088.7405560296 LBFGS step = 0.000107912 Function value and RMS = -10088.7405560296 0.0005533770 after 22 LBFGS steps Proposed step size: 0.0006010151 New energy: -10088.7405570187 LBFGS step = 0.000601015 Function value and RMS = -10088.7405570187 0.0006768374 after 23 LBFGS steps Proposed step size: 0.0020466712 New energy: -10088.7405584427 LBFGS step = 0.002046671 Function value and RMS = -10088.7405584427 0.0008855396 after 24 LBFGS steps Proposed step size: 0.0013067180 New energy: -10088.7405596050 LBFGS step = 0.001306718 Function value and RMS = -10088.7405596050 0.0005980621 after 25 LBFGS steps Proposed step size: 0.0007227860 New energy: -10088.7405603612 LBFGS step = 0.000722786 Function value and RMS = -10088.7405603612 0.0005039206 after 26 LBFGS steps Proposed step size: 0.0011375817 New energy: -10088.7405615104 LBFGS step = 0.001137582 Function value and RMS = -10088.7405615104 0.0005824050 after 27 LBFGS steps Proposed step size: 0.0016239379 New energy: -10088.7405626588 LBFGS step = 0.001623938 Function value and RMS = -10088.7405626588 0.0009391496 after 28 LBFGS steps Proposed step size: 0.0011798424 New energy: -10088.7405641349 LBFGS step = 0.001179842 Function value and RMS = -10088.7405641349 0.0006298164 after 29 LBFGS steps Proposed step size: 0.0009171515 New energy: -10088.7405654946 LBFGS step = 0.000917151 Function value and RMS = -10088.7405654946 0.0005232387 after 30 LBFGS steps Proposed step size: 0.0008760390 New energy: -10088.7405664846 LBFGS step = 0.000876039 Function value and RMS = -10088.7405664846 0.0008049611 after 31 LBFGS steps Proposed step size: 0.0006181046 New energy: -10088.7405674271 LBFGS step = 0.000618105 Function value and RMS = -10088.7405674271 0.0005884051 after 32 LBFGS steps Proposed step size: 0.0011722857 New energy: -10088.7405688521 LBFGS step = 0.001172286 Function value and RMS = -10088.7405688521 0.0005432470 after 33 LBFGS steps Proposed step size: 0.0015783848 New energy: -10088.7405700134 LBFGS step = 0.001578385 Function value and RMS = -10088.7405700134 0.0008709870 after 34 LBFGS steps Proposed step size: 0.0012336288 New energy: -10088.7405712306 LBFGS step = 0.001233629 Function value and RMS = -10088.7405712306 0.0005762737 after 35 LBFGS steps Proposed step size: 0.0006302990 New energy: -10088.7405722281 LBFGS step = 0.000630299 Function value and RMS = -10088.7405722281 0.0005152296 after 36 LBFGS steps Proposed step size: 0.0010763058 New energy: -10088.7405735683 LBFGS step = 0.001076306 Function value and RMS = -10088.7405735683 0.0007955087 after 37 LBFGS steps Proposed step size: 0.0007929540 New energy: -10088.7405746123 LBFGS step = 0.000792954 Function value and RMS = -10088.7405746123 0.0007342164 after 38 LBFGS steps Proposed step size: 0.0002682511 New energy: -10088.7405755538 LBFGS step = 0.000268251 Function value and RMS = -10088.7405755538 0.0005532095 after 39 LBFGS steps Proposed step size: 0.0013809411 New energy: -10088.7405772442 LBFGS step = 0.001380941 Function value and RMS = -10088.7405772442 0.0007019376 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009659114 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0007019 Beginning of optimization cycle 45. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.87620 -7.79710 -7.95529 -10088.740581148304 -10088.740581216291 -10088.740577244200 Predicted gradient component = 0.0000339933 Function value and RMS = -7.7971031063 0.0082643184 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.5355890449 ,factor on device: 0.5355890449 ,G norm: 0.5355890449 Proposed step size: 0.0535589045 D,D2,D3,E+,E-,E = -6.03311 -5.95358 -6.11264 -10088.740580189042 -10088.740580332465 -10088.740577244200 Predicted gradient component = 0.0000717118 New energy: -5.9535758007 Function increased from -7.7971031063 to -5.9535758007 - reducing step size to 0.0028685562 D,D2,D3,E+,E-,E = -7.82497 -7.78004 -7.86991 -10088.740581125952 -10088.740581187420 -10088.740577244200 Predicted gradient component = 0.0000307336 New energy: -7.7800355064 Function increased from -7.7971031063 to -7.7800355064 - reducing step size to 0.0002868556 D,D2,D3,E+,E-,E = -7.88551 -7.79707 -7.97395 -10088.740581158549 -10088.740581215359 -10088.740577244200 Predicted gradient component = 0.0000284053 New energy: -7.7970706656 LBFGS step = 0.000286856 Function value and RMS = -7.7970706656 0.0120928699 after 1 LBFGS steps Eigenvalue % change = 0.000416063 Proposed step size: 0.000166869 D,D2,D3,E+,E-,E = -7.84453 -7.79714 -7.89192 -10088.740581155755 -10088.740581177175 -10088.740577244200 Predicted gradient component = 0.0000107102 New energy: -7.7971358175 LBFGS step = 0.000166869 Function value and RMS = -7.7971358175 0.0007385223 after 2 LBFGS steps Eigenvalue % change = 0.000835588 Proposed step size: 0.000010387 D,D2,D3,E+,E-,E = -7.87713 -7.79714 -7.95712 -10088.740581154823 -10088.740581210703 -10088.740577244200 Predicted gradient component = 0.0000279397 New energy: -7.7971362104 LBFGS step = 0.000010387 Function value and RMS = -7.7971362104 0.0005860644 after 3 LBFGS steps Eigenvalue % change = 0.000005039 Proposed step size: 0.000056785 D,D2,D3,E+,E-,E = -7.83056 -7.79714 -7.86398 -10088.740581145510 -10088.740581173450 -10088.740577244200 Predicted gradient component = 0.0000139698 New energy: -7.7971371291 LBFGS step = 0.000056785 Function value and RMS = -7.7971371291 0.0008154653 after 4 LBFGS steps Eigenvalue % change = 0.000011782 Proposed step size: 0.000029779 D,D2,D3,E+,E-,E = -7.87713 -7.79714 -7.95712 -10088.740581155755 -10088.740581209771 -10088.740577244200 Predicted gradient component = 0.0000270084 New energy: -7.7971369199 LBFGS step = 0.000029779 Function value and RMS = -7.7971369199 0.0013080852 after 5 LBFGS steps Eigenvalue % change = 0.000002682 Proposed step size: 0.000018608 D,D2,D3,E+,E-,E = -7.88085 -7.79714 -7.96457 -10088.740581143647 -10088.740581225604 -10088.740577244200 Predicted gradient component = 0.0000409782 New energy: -7.7971374165 LBFGS step = 0.000018608 Function value and RMS = -7.7971374165 0.0003014389 after 6 LBFGS steps Eigenvalue % change = 0.000006369 Proposed step size: 0.000004278 D,D2,D3,E+,E-,E = -7.86502 -7.79714 -7.93290 -10088.740581141785 -10088.740581211634 -10088.740577244200 Predicted gradient component = 0.0000349246 New energy: -7.7971375073 LBFGS step = 0.000004278 Function value and RMS = -7.7971375073 0.0002504959 after 7 LBFGS steps Eigenvalue % change = 0.000001164 Diagonal inverse Hessian elements = 0.0002364028 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.797138 overlap 1.000000 EF step uphill of magnitude 0.000001 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000004 -7.797138 0.000001 0.500000 0.000141 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7405772442 0.0007019376 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0009602977 New energy: -10088.7405781085 LBFGS step = 0.000960298 Function value and RMS = -10088.7405781085 0.0009006795 after 1 LBFGS steps Proposed step size: 0.0005192923 New energy: -10088.7405789206 LBFGS step = 0.000519292 Function value and RMS = -10088.7405789206 0.0006236710 after 2 LBFGS steps Proposed step size: 0.0016221534 New energy: -10088.7405805979 LBFGS step = 0.001622153 Function value and RMS = -10088.7405805979 0.0005190021 after 3 LBFGS steps Proposed step size: 0.0006233505 New energy: -10088.7405813783 LBFGS step = 0.000623351 Function value and RMS = -10088.7405813783 0.0006540152 after 4 LBFGS steps Proposed step size: 0.0010798088 New energy: -10088.7405827828 LBFGS step = 0.001079809 Function value and RMS = -10088.7405827828 0.0005533216 after 5 LBFGS steps Proposed step size: 0.0011868658 New energy: -10088.7405839516 LBFGS step = 0.001186866 Function value and RMS = -10088.7405839516 0.0011028520 after 6 LBFGS steps Proposed step size: 0.0005288808 New energy: -10088.7405854417 LBFGS step = 0.000528881 Function value and RMS = -10088.7405854417 0.0005073755 after 7 LBFGS steps Proposed step size: 0.0003202295 New energy: -10088.7405862203 LBFGS step = 0.000320229 Function value and RMS = -10088.7405862203 0.0004276518 after 8 LBFGS steps Proposed step size: 0.0007040650 New energy: -10088.7405870492 LBFGS step = 0.000704065 Function value and RMS = -10088.7405870492 0.0005410474 after 9 LBFGS steps Proposed step size: 0.0016927844 New energy: -10088.7405880140 LBFGS step = 0.001692784 Function value and RMS = -10088.7405880140 0.0011676845 after 10 LBFGS steps Proposed step size: 0.0004982216 New energy: -10088.7405892452 LBFGS step = 0.000498222 Function value and RMS = -10088.7405892452 0.0005250198 after 11 LBFGS steps Proposed step size: 0.0006546777 New energy: -10088.7405900490 LBFGS step = 0.000654678 Function value and RMS = -10088.7405900490 0.0004422408 after 12 LBFGS steps Proposed step size: 0.0007543375 New energy: -10088.7405907745 LBFGS step = 0.000754337 Function value and RMS = -10088.7405907745 0.0005211245 after 13 LBFGS steps Proposed step size: 0.0017808001 New energy: -10088.7405919796 LBFGS step = 0.001780800 Function value and RMS = -10088.7405919796 0.0011280904 after 14 LBFGS steps Proposed step size: 0.0014581057 New energy: -10088.7405936411 LBFGS step = 0.001458106 Function value and RMS = -10088.7405936411 0.0005633260 after 15 LBFGS steps Proposed step size: 0.0005305148 New energy: -10088.7405945631 LBFGS step = 0.000530515 Function value and RMS = -10088.7405945631 0.0004369825 after 16 LBFGS steps Proposed step size: 0.0009323196 New energy: -10088.7405956266 LBFGS step = 0.000932320 Function value and RMS = -10088.7405956266 0.0006102668 after 17 LBFGS steps Proposed step size: 0.0013282283 New energy: -10088.7405964714 LBFGS step = 0.001328228 Function value and RMS = -10088.7405964714 0.0010441615 after 18 LBFGS steps Proposed step size: 0.0003547451 New energy: -10088.7405973701 LBFGS step = 0.000354745 Function value and RMS = -10088.7405973701 0.0005536327 after 19 LBFGS steps Proposed step size: 0.0010227346 New energy: -10088.7405984849 LBFGS step = 0.001022735 Function value and RMS = -10088.7405984849 0.0004369862 after 20 LBFGS steps Proposed step size: 0.0007902165 New energy: -10088.7405991331 LBFGS step = 0.000790217 Function value and RMS = -10088.7405991331 0.0004753930 after 21 LBFGS steps Proposed step size: 0.0018590058 New energy: -10088.7406005925 LBFGS step = 0.001859006 Function value and RMS = -10088.7406005925 0.0008628045 after 22 LBFGS steps Proposed step size: 0.0021885462 New energy: -10088.7406014791 LBFGS step = 0.002188546 Function value and RMS = -10088.7406014791 0.0006878032 after 23 LBFGS steps Proposed step size: 0.0002784200 New energy: -10088.7406022185 LBFGS step = 0.000278420 Function value and RMS = -10088.7406022185 0.0003788514 after 24 LBFGS steps Proposed step size: 0.0000941776 New energy: -10088.7406029655 LBFGS step = 0.000094178 Function value and RMS = -10088.7406029655 0.0004229441 after 25 LBFGS steps Proposed step size: 0.0007119486 New energy: -10088.7406037580 LBFGS step = 0.000711949 Function value and RMS = -10088.7406037580 0.0006182048 after 26 LBFGS steps Proposed step size: 0.0016767188 New energy: -10088.7406048719 LBFGS step = 0.001676719 Function value and RMS = -10088.7406048719 0.0006514777 after 27 LBFGS steps Proposed step size: 0.0013525561 New energy: -10088.7406058358 LBFGS step = 0.001352556 Function value and RMS = -10088.7406058358 0.0004926741 after 28 LBFGS steps Proposed step size: 0.0013944598 New energy: -10088.7406066656 LBFGS step = 0.001394460 Function value and RMS = -10088.7406066656 0.0004643208 after 29 LBFGS steps Proposed step size: 0.0009009004 New energy: -10088.7406074014 LBFGS step = 0.000900900 Function value and RMS = -10088.7406074014 0.0005637494 after 30 LBFGS steps Proposed step size: 0.0008280726 New energy: -10088.7406082740 LBFGS step = 0.000828073 Function value and RMS = -10088.7406082740 0.0005259367 after 31 LBFGS steps Proposed step size: 0.0007484596 New energy: -10088.7406091085 LBFGS step = 0.000748460 Function value and RMS = -10088.7406091085 0.0005874368 after 32 LBFGS steps Proposed step size: 0.0001960779 New energy: -10088.7406097408 LBFGS step = 0.000196078 Function value and RMS = -10088.7406097408 0.0004378677 after 33 LBFGS steps Proposed step size: 0.0003401903 New energy: -10088.7406104393 LBFGS step = 0.000340190 Function value and RMS = -10088.7406104393 0.0004644410 after 34 LBFGS steps Proposed step size: 0.0011832332 New energy: -10088.7406112859 LBFGS step = 0.001183233 Function value and RMS = -10088.7406112859 0.0007461758 after 35 LBFGS steps Proposed step size: 0.0011982454 New energy: -10088.7406121660 LBFGS step = 0.001198245 Function value and RMS = -10088.7406121660 0.0005041784 after 36 LBFGS steps Proposed step size: 0.0006788146 New energy: -10088.7406127369 LBFGS step = 0.000678815 Function value and RMS = -10088.7406127369 0.0004094200 after 37 LBFGS steps Proposed step size: 0.0011924314 New energy: -10088.7406136310 LBFGS step = 0.001192431 Function value and RMS = -10088.7406136310 0.0005321485 after 38 LBFGS steps Proposed step size: 0.0009375312 New energy: -10088.7406143965 LBFGS step = 0.000937531 Function value and RMS = -10088.7406143965 0.0007587072 after 39 LBFGS steps Proposed step size: 0.0005425005 New energy: -10088.7406153046 LBFGS step = 0.000542500 Function value and RMS = -10088.7406153046 0.0005172959 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007370598 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0005173 Beginning of optimization cycle 46. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81193 -7.79774 -7.82613 -10088.740619233809 -10088.740619187243 -10088.740615304559 Predicted gradient component = -0.0000232831 Function value and RMS = -7.7977354443 0.0050897522 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.3298536424 ,factor on device: 0.3298536424 ,G norm: 0.3298536424 Proposed step size: 0.0329853642 D,D2,D3,E+,E-,E = -7.59028 -7.55528 -7.62528 -10088.740619086660 -10088.740619112737 -10088.740615304559 Predicted gradient component = 0.0000130385 New energy: -7.5552807551 Function increased from -7.7977354443 to -7.5552807551 - reducing step size to 0.0010880343 D,D2,D3,E+,E-,E = -7.87340 -7.79563 -7.95117 -10088.740619253367 -10088.740619229153 -10088.740615304559 Predicted gradient component = -0.0000121072 New energy: -7.7956336258 Function increased from -7.7977354443 to -7.7956336258 - reducing step size to 0.0001088034 D,D2,D3,E+,E-,E = -7.83987 -7.79775 -7.88200 -10088.740619252436 -10088.740619196557 -10088.740615304559 Predicted gradient component = -0.0000279397 New energy: -7.7977467461 LBFGS step = 0.000108803 Function value and RMS = -7.7977467461 0.0026382612 after 1 LBFGS steps Eigenvalue % change = 0.000144937 Proposed step size: 0.000031197 D,D2,D3,E+,E-,E = -7.77468 -7.79775 -7.75161 -10088.740619212389 -10088.740619171411 -10088.740615304559 Predicted gradient component = -0.0000204891 New energy: -7.7977499455 LBFGS step = 0.000031197 Function value and RMS = -7.7977499455 0.0009354114 after 2 LBFGS steps Eigenvalue % change = 0.000041030 Proposed step size: 0.000019911 D,D2,D3,E+,E-,E = -7.83708 -7.79775 -7.87641 -10088.740619250573 -10088.740619195625 -10088.740615304559 Predicted gradient component = -0.0000274740 New energy: -7.7977508903 LBFGS step = 0.000019911 Function value and RMS = -7.7977508903 0.0007308133 after 3 LBFGS steps Eigenvalue % change = 0.000012116 Proposed step size: 0.000048993 D,D2,D3,E+,E-,E = -7.85198 -7.79775 -7.90621 -10088.740619246848 -10088.740619214252 -10088.740615304559 Predicted gradient component = -0.0000162981 New energy: -7.7977522620 LBFGS step = 0.000048993 Function value and RMS = -7.7977522620 0.0006896568 after 4 LBFGS steps Eigenvalue % change = 0.000017591 Proposed step size: 0.000054082 D,D2,D3,E+,E-,E = -7.83615 -7.79775 -7.87454 -10088.740619235672 -10088.740619209595 -10088.740615304559 Predicted gradient component = -0.0000130385 New energy: -7.7977531342 LBFGS step = 0.000054082 Function value and RMS = -7.7977531342 0.0010329842 after 5 LBFGS steps Eigenvalue % change = 0.000011185 Proposed step size: 0.000059028 D,D2,D3,E+,E-,E = -7.78865 -7.79775 -7.77955 -10088.740619218908 -10088.740619178861 -10088.740615304559 Predicted gradient component = -0.0000200234 New energy: -7.7977538716 LBFGS step = 0.000059028 Function value and RMS = -7.7977538716 0.0006219561 after 6 LBFGS steps Eigenvalue % change = 0.000009457 Proposed step size: 0.000019327 D,D2,D3,E+,E-,E = -7.81380 -7.79775 -7.82984 -10088.740619234741 -10088.740619188175 -10088.740615304559 Predicted gradient component = -0.0000232831 New energy: -7.7977543148 LBFGS step = 0.000019327 Function value and RMS = -7.7977543148 0.0004885515 after 7 LBFGS steps Eigenvalue % change = 0.000005683 Proposed step size: 0.000062415 D,D2,D3,E+,E-,E = -7.84360 -7.79776 -7.88944 -10088.740619239397 -10088.740619213320 -10088.740615304559 Predicted gradient component = -0.0000130385 New energy: -7.7977550893 LBFGS step = 0.000062415 Function value and RMS = -7.7977550893 0.0005950466 after 8 LBFGS steps Eigenvalue % change = 0.000009934 Proposed step size: 0.000074413 D,D2,D3,E+,E-,E = -7.81287 -7.79776 -7.82798 -10088.740619219840 -10088.740619202144 -10088.740615304559 Predicted gradient component = -0.0000088476 New energy: -7.7977551325 LBFGS step = 0.000074413 Function value and RMS = -7.7977551325 0.0013711686 after 9 LBFGS steps Eigenvalue % change = 0.000000553 Proposed step size: 0.000010580 D,D2,D3,E+,E-,E = -7.80914 -7.79776 -7.82052 -10088.740619230084 -10088.740619188175 -10088.740615304559 Predicted gradient component = -0.0000209548 New energy: -7.7977556846 LBFGS step = 0.000010580 Function value and RMS = -7.7977556846 0.0004430969 after 10 LBFGS steps Eigenvalue % change = 0.000007081 Proposed step size: 0.000013218 D,D2,D3,E+,E-,E = -7.81566 -7.79776 -7.83356 -10088.740619233809 -10088.740619190969 -10088.740615304559 Predicted gradient component = -0.0000214204 New energy: -7.7977558515 LBFGS step = 0.000013218 Function value and RMS = -7.7977558515 0.0002720324 after 11 LBFGS steps Eigenvalue % change = 0.000002140 Diagonal inverse Hessian elements = 0.0002277910 Reason for termination: Convergence achieved Smallest eigenvalue converged in 11 steps value is -7.797756 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000003 -7.797756 0.000000 0.500000 0.000129 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7406153576 0.0005172959 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0006452188 New energy: -10088.7406163830 LBFGS step = 0.000645219 Function value and RMS = -10088.7406163830 0.0004532854 after 1 LBFGS steps Proposed step size: 0.0005550550 New energy: -10088.7406171858 LBFGS step = 0.000555055 Function value and RMS = -10088.7406171858 0.0006557624 after 2 LBFGS steps Proposed step size: 0.0008249988 New energy: -10088.7406180007 LBFGS step = 0.000824999 Function value and RMS = -10088.7406180007 0.0005678682 after 3 LBFGS steps Proposed step size: 0.0018074425 New energy: -10088.7406191342 LBFGS step = 0.001807443 Function value and RMS = -10088.7406191342 0.0006703923 after 4 LBFGS steps Proposed step size: 0.0012410925 New energy: -10088.7406199649 LBFGS step = 0.001241093 Function value and RMS = -10088.7406199649 0.0006520909 after 5 LBFGS steps Proposed step size: 0.0001617547 New energy: -10088.7406206047 LBFGS step = 0.000161755 Function value and RMS = -10088.7406206047 0.0004493685 after 6 LBFGS steps Proposed step size: 0.0004960369 New energy: -10088.7406214280 LBFGS step = 0.000496037 Function value and RMS = -10088.7406214280 0.0004401546 after 7 LBFGS steps Proposed step size: 0.0009091423 New energy: -10088.7406222280 LBFGS step = 0.000909142 Function value and RMS = -10088.7406222280 0.0005846989 after 8 LBFGS steps Proposed step size: 0.0015222351 New energy: -10088.7406232646 LBFGS step = 0.001522235 Function value and RMS = -10088.7406232646 0.0006129027 after 9 LBFGS steps Proposed step size: 0.0008068836 New energy: -10088.7406242387 LBFGS step = 0.000806884 Function value and RMS = -10088.7406242387 0.0004738971 after 10 LBFGS steps Proposed step size: 0.0010948535 New energy: -10088.7406251729 LBFGS step = 0.001094853 Function value and RMS = -10088.7406251729 0.0005083091 after 11 LBFGS steps Proposed step size: 0.0008543496 New energy: -10088.7406260688 LBFGS step = 0.000854350 Function value and RMS = -10088.7406260688 0.0006585409 after 12 LBFGS steps Proposed step size: 0.0007172187 New energy: -10088.7406269303 LBFGS step = 0.000717219 Function value and RMS = -10088.7406269303 0.0005356723 after 13 LBFGS steps Proposed step size: 0.0008632806 New energy: -10088.7406279696 LBFGS step = 0.000863281 Function value and RMS = -10088.7406279696 0.0004640276 after 14 LBFGS steps Proposed step size: 0.0007144923 New energy: -10088.7406288004 LBFGS step = 0.000714492 Function value and RMS = -10088.7406288004 0.0005518805 after 15 LBFGS steps Proposed step size: 0.0009787043 New energy: -10088.7406295799 LBFGS step = 0.000978704 Function value and RMS = -10088.7406295799 0.0005693447 after 16 LBFGS steps Proposed step size: 0.0009425297 New energy: -10088.7406304646 LBFGS step = 0.000942530 Function value and RMS = -10088.7406304646 0.0004609096 after 17 LBFGS steps Proposed step size: 0.0007018165 New energy: -10088.7406313466 LBFGS step = 0.000701817 Function value and RMS = -10088.7406313466 0.0004780241 after 18 LBFGS steps Proposed step size: 0.0008102364 New energy: -10088.7406319799 LBFGS step = 0.000810236 Function value and RMS = -10088.7406319799 0.0006725503 after 19 LBFGS steps Proposed step size: 0.0005156049 New energy: -10088.7406327128 LBFGS step = 0.000515605 Function value and RMS = -10088.7406327128 0.0004540200 after 20 LBFGS steps Proposed step size: 0.0009140247 New energy: -10088.7406337578 LBFGS step = 0.000914025 Function value and RMS = -10088.7406337578 0.0004651261 after 21 LBFGS steps Proposed step size: 0.0010312433 New energy: -10088.7406346044 LBFGS step = 0.001031243 Function value and RMS = -10088.7406346044 0.0006399208 after 22 LBFGS steps Proposed step size: 0.0015487678 New energy: -10088.7406355347 LBFGS step = 0.001548768 Function value and RMS = -10088.7406355347 0.0005679621 after 23 LBFGS steps Proposed step size: 0.0006077000 New energy: -10088.7406362183 LBFGS step = 0.000607700 Function value and RMS = -10088.7406362183 0.0004273343 after 24 LBFGS steps Proposed step size: 0.0008018165 New energy: -10088.7406369634 LBFGS step = 0.000801816 Function value and RMS = -10088.7406369634 0.0004745971 after 25 LBFGS steps Proposed step size: 0.0007625953 New energy: -10088.7406377383 LBFGS step = 0.000762595 Function value and RMS = -10088.7406377383 0.0006430225 after 26 LBFGS steps Proposed step size: 0.0010770651 New energy: -10088.7406385774 LBFGS step = 0.001077065 Function value and RMS = -10088.7406385774 0.0004936246 after 27 LBFGS steps Proposed step size: 0.0012020238 New energy: -10088.7406395143 LBFGS step = 0.001202024 Function value and RMS = -10088.7406395143 0.0005324664 after 28 LBFGS steps Proposed step size: 0.0007876979 New energy: -10088.7406403199 LBFGS step = 0.000787698 Function value and RMS = -10088.7406403199 0.0004970841 after 29 LBFGS steps Proposed step size: 0.0009108187 New energy: -10088.7406411795 LBFGS step = 0.000910819 Function value and RMS = -10088.7406411795 0.0004969500 after 30 LBFGS steps Proposed step size: 0.0015274246 New energy: -10088.7406421034 LBFGS step = 0.001527425 Function value and RMS = -10088.7406421034 0.0007142656 after 31 LBFGS steps Proposed step size: 0.0006622247 New energy: -10088.7406429732 LBFGS step = 0.000662225 Function value and RMS = -10088.7406429732 0.0004788217 after 32 LBFGS steps Proposed step size: 0.0007657166 New energy: -10088.7406438664 LBFGS step = 0.000765717 Function value and RMS = -10088.7406438664 0.0004957292 after 33 LBFGS steps Proposed step size: 0.0013121035 New energy: -10088.7406448191 LBFGS step = 0.001312104 Function value and RMS = -10088.7406448191 0.0005790819 after 34 LBFGS steps Proposed step size: 0.0026087596 New energy: -10088.7406454943 LBFGS step = 0.002608760 Function value and RMS = -10088.7406454943 0.0011686872 after 35 LBFGS steps Proposed step size: 0.0002063139 New energy: -10088.7406467032 LBFGS step = 0.000206314 Function value and RMS = -10088.7406467032 0.0004592115 after 36 LBFGS steps Proposed step size: 0.0003007679 New energy: -10088.7406473001 LBFGS step = 0.000300768 Function value and RMS = -10088.7406473001 0.0004350552 after 37 LBFGS steps Proposed step size: 0.0008362191 New energy: -10088.7406482026 LBFGS step = 0.000836219 Function value and RMS = -10088.7406482026 0.0005266072 after 38 LBFGS steps Proposed step size: 0.0016823089 New energy: -10088.7406494571 LBFGS step = 0.001682309 Function value and RMS = -10088.7406494571 0.0008283816 after 39 LBFGS steps Proposed step size: 0.0025172268 New energy: -10088.7406504452 LBFGS step = 0.002517227 Function value and RMS = -10088.7406504452 0.0007436678 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006038091 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0007437 Beginning of optimization cycle 47. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80728 -7.79609 -7.81846 -10088.740654367022 -10088.740654330701 -10088.740650445223 Predicted gradient component = -0.0000181608 Function value and RMS = -7.7960934959 0.0020331120 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1317607141 ,factor on device: 0.1317607141 ,G norm: 0.1317607141 Proposed step size: 0.0131760714 D,D2,D3,E+,E-,E = -7.79890 -7.79253 -7.80526 -10088.740654339083 -10088.740654350258 -10088.740650445223 Predicted gradient component = 0.0000055879 New energy: -7.7925285463 Function increased from -7.7960934959 to -7.7925285463 - reducing step size to 0.0001736089 D,D2,D3,E+,E-,E = -7.81380 -7.79608 -7.83151 -10088.740654387511 -10088.740654316731 -10088.740650445223 Predicted gradient component = -0.0000353903 New energy: -7.7960784612 LBFGS step = 0.000173609 Function value and RMS = -7.7960784612 0.0064265703 after 1 LBFGS steps Eigenvalue % change = 0.000192850 Proposed step size: 0.000108448 D,D2,D3,E+,E-,E = -7.80914 -7.79610 -7.82218 -10088.740654368885 -10088.740654330701 -10088.740650445223 Predicted gradient component = -0.0000190921 New energy: -7.7960983713 LBFGS step = 0.000108448 Function value and RMS = -7.7960983713 0.0007386811 after 2 LBFGS steps Eigenvalue % change = 0.000255386 Proposed step size: 0.000012471 D,D2,D3,E+,E-,E = -7.84453 -7.79610 -7.89296 -10088.740654396825 -10088.740654338151 -10088.740650445223 Predicted gradient component = -0.0000293367 New energy: -7.7960987729 LBFGS step = 0.000012471 Function value and RMS = -7.7960987729 0.0004919903 after 3 LBFGS steps Eigenvalue % change = 0.000005152 Proposed step size: 0.000027678 D,D2,D3,E+,E-,E = -7.78958 -7.79610 -7.78306 -10088.740654367022 -10088.740654313006 -10088.740650445223 Predicted gradient component = -0.0000270084 New energy: -7.7960992452 LBFGS step = 0.000027678 Function value and RMS = -7.7960992452 0.0003467826 after 4 LBFGS steps Eigenvalue % change = 0.000006058 Proposed step size: 0.000022391 D,D2,D3,E+,E-,E = -7.83987 -7.79610 -7.88365 -10088.740654390305 -10088.740654340014 -10088.740650445223 Predicted gradient component = -0.0000251457 New energy: -7.7960994735 LBFGS step = 0.000022391 Function value and RMS = -7.7960994735 0.0004056223 after 5 LBFGS steps Eigenvalue % change = 0.000002928 Proposed step size: 0.000022302 D,D2,D3,E+,E-,E = -7.87247 -7.79610 -7.94884 -10088.740654380061 -10088.740654382855 -10088.740650445223 Predicted gradient component = 0.0000013970 New energy: -7.7960996647 LBFGS step = 0.000022302 Function value and RMS = -7.7960996647 0.0003755442 after 6 LBFGS steps Eigenvalue % change = 0.000002453 Proposed step size: 0.000009769 D,D2,D3,E+,E-,E = -7.82311 -7.79610 -7.85012 -10088.740654380061 -10088.740654333495 -10088.740650445223 Predicted gradient component = -0.0000232831 New energy: -7.7960997563 LBFGS step = 0.000009769 Function value and RMS = -7.7960997563 0.0002743717 after 7 LBFGS steps Eigenvalue % change = 0.000001174 Diagonal inverse Hessian elements = 0.0002578264 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.796100 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.796100 0.000000 0.500000 0.000028 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7406504657 0.0007436678 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000600705 New energy: -10088.7406513048 LBFGS step = 0.000060070 Function value and RMS = -10088.7406513048 0.0003787564 after 1 LBFGS steps Proposed step size: 0.0002878813 New energy: -10088.7406519903 LBFGS step = 0.000287881 Function value and RMS = -10088.7406519903 0.0004473921 after 2 LBFGS steps Proposed step size: 0.0007156442 New energy: -10088.7406527102 LBFGS step = 0.000715644 Function value and RMS = -10088.7406527102 0.0005764303 after 3 LBFGS steps Proposed step size: 0.0019913582 New energy: -10088.7406537402 LBFGS step = 0.001991358 Function value and RMS = -10088.7406537402 0.0008549771 after 4 LBFGS steps Proposed step size: 0.0009200511 New energy: -10088.7406547908 LBFGS step = 0.000920051 Function value and RMS = -10088.7406547908 0.0004664229 after 5 LBFGS steps Proposed step size: 0.0006425995 New energy: -10088.7406554958 LBFGS step = 0.000642599 Function value and RMS = -10088.7406554958 0.0004680883 after 6 LBFGS steps Proposed step size: 0.0009439732 New energy: -10088.7406563619 LBFGS step = 0.000943973 Function value and RMS = -10088.7406563619 0.0005638861 after 7 LBFGS steps Proposed step size: 0.0018986418 New energy: -10088.7406571005 LBFGS step = 0.001898642 Function value and RMS = -10088.7406571005 0.0010689899 after 8 LBFGS steps Proposed step size: 0.0004640620 New energy: -10088.7406582572 LBFGS step = 0.000464062 Function value and RMS = -10088.7406582572 0.0004966332 after 9 LBFGS steps Proposed step size: 0.0004466223 New energy: -10088.7406590236 LBFGS step = 0.000446622 Function value and RMS = -10088.7406590236 0.0004134314 after 10 LBFGS steps Proposed step size: 0.0006136267 New energy: -10088.7406596774 LBFGS step = 0.000613627 Function value and RMS = -10088.7406596774 0.0005096104 after 11 LBFGS steps Proposed step size: 0.0015119878 New energy: -10088.7406605622 LBFGS step = 0.001511988 Function value and RMS = -10088.7406605622 0.0009566974 after 12 LBFGS steps Proposed step size: 0.0011802527 New energy: -10088.7406617124 LBFGS step = 0.001180253 Function value and RMS = -10088.7406617124 0.0005064537 after 13 LBFGS steps Proposed step size: 0.0006965475 New energy: -10088.7406624798 LBFGS step = 0.000696547 Function value and RMS = -10088.7406624798 0.0004056372 after 14 LBFGS steps Proposed step size: 0.0009196402 New energy: -10088.7406634688 LBFGS step = 0.000919640 Function value and RMS = -10088.7406634688 0.0005559501 after 15 LBFGS steps Proposed step size: 0.0013398934 New energy: -10088.7406641664 LBFGS step = 0.001339893 Function value and RMS = -10088.7406641664 0.0009413423 after 16 LBFGS steps Proposed step size: 0.0005144382 New energy: -10088.7406649766 LBFGS step = 0.000514438 Function value and RMS = -10088.7406649766 0.0005516048 after 17 LBFGS steps Proposed step size: 0.0008904996 New energy: -10088.7406660886 LBFGS step = 0.000890500 Function value and RMS = -10088.7406660886 0.0004307738 after 18 LBFGS steps Proposed step size: 0.0006855079 New energy: -10088.7406667471 LBFGS step = 0.000685508 Function value and RMS = -10088.7406667471 0.0005029455 after 19 LBFGS steps Proposed step size: 0.0018985381 New energy: -10088.7406677119 LBFGS step = 0.001898538 Function value and RMS = -10088.7406677119 0.0010146011 after 20 LBFGS steps Proposed step size: 0.0010217880 New energy: -10088.7406688351 LBFGS step = 0.001021788 Function value and RMS = -10088.7406688351 0.0005236972 after 21 LBFGS steps Proposed step size: 0.0003435131 New energy: -10088.7406695001 LBFGS step = 0.000343513 Function value and RMS = -10088.7406695001 0.0004280806 after 22 LBFGS steps Proposed step size: 0.0007121075 New energy: -10088.7406703588 LBFGS step = 0.000712108 Function value and RMS = -10088.7406703588 0.0005115054 after 23 LBFGS steps Proposed step size: 0.0011574501 New energy: -10088.7406710647 LBFGS step = 0.001157450 Function value and RMS = -10088.7406710647 0.0009129230 after 24 LBFGS steps Proposed step size: 0.0005423862 New energy: -10088.7406719001 LBFGS step = 0.000542386 Function value and RMS = -10088.7406719001 0.0005249517 after 25 LBFGS steps Proposed step size: 0.0008374119 New energy: -10088.7406727457 LBFGS step = 0.000837412 Function value and RMS = -10088.7406727457 0.0004012510 after 26 LBFGS steps Proposed step size: 0.0006369751 New energy: -10088.7406733250 LBFGS step = 0.000636975 Function value and RMS = -10088.7406733250 0.0004880215 after 27 LBFGS steps Proposed step size: 0.0015439425 New energy: -10088.7406742396 LBFGS step = 0.001543943 Function value and RMS = -10088.7406742396 0.0008878723 after 28 LBFGS steps Proposed step size: 0.0007406937 New energy: -10088.7406752072 LBFGS step = 0.000740694 Function value and RMS = -10088.7406752072 0.0005003908 after 29 LBFGS steps Proposed step size: 0.0002604420 New energy: -10088.7406758619 LBFGS step = 0.000260442 Function value and RMS = -10088.7406758619 0.0004181085 after 30 LBFGS steps Proposed step size: 0.0005308521 New energy: -10088.7406766452 LBFGS step = 0.000530852 Function value and RMS = -10088.7406766452 0.0005022725 after 31 LBFGS steps Proposed step size: 0.0010595027 New energy: -10088.7406773344 LBFGS step = 0.001059503 Function value and RMS = -10088.7406773344 0.0009355682 after 32 LBFGS steps Proposed step size: 0.0005580894 New energy: -10088.7406781996 LBFGS step = 0.000558089 Function value and RMS = -10088.7406781996 0.0005202802 after 33 LBFGS steps Proposed step size: 0.0008863943 New energy: -10088.7406790191 LBFGS step = 0.000886394 Function value and RMS = -10088.7406790191 0.0003916167 after 34 LBFGS steps Proposed step size: 0.0006401785 New energy: -10088.7406795984 LBFGS step = 0.000640178 Function value and RMS = -10088.7406795984 0.0004483366 after 35 LBFGS steps Proposed step size: 0.0014357208 New energy: -10088.7406805381 LBFGS step = 0.001435721 Function value and RMS = -10088.7406805381 0.0008484387 after 36 LBFGS steps Proposed step size: 0.0008621419 New energy: -10088.7406813819 LBFGS step = 0.000862142 Function value and RMS = -10088.7406813819 0.0004928549 after 37 LBFGS steps Proposed step size: 0.0001446673 New energy: -10088.7406819928 LBFGS step = 0.000144667 Function value and RMS = -10088.7406819928 0.0003981656 after 38 LBFGS steps Proposed step size: 0.0004036353 New energy: -10088.7406828292 LBFGS step = 0.000403635 Function value and RMS = -10088.7406828292 0.0005297658 after 39 LBFGS steps Proposed step size: 0.0008981795 New energy: -10088.7406835258 LBFGS step = 0.000898179 Function value and RMS = -10088.7406835258 0.0006977048 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004899369 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0006977 Beginning of optimization cycle 48. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.71880 -7.79729 -7.64031 -10088.740687383339 -10088.740687387064 -10088.740683525801 Predicted gradient component = 0.0000018626 Function value and RMS = -7.7972908641 0.0004271536 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0276827143 ,factor on device: 0.0276827143 ,G norm: 0.0276827143 Proposed step size: 0.0027682714 D,D2,D3,E+,E-,E = -7.74954 -7.79729 -7.70179 -10088.740687407553 -10088.740687393583 -10088.740683525801 Predicted gradient component = -0.0000069849 New energy: -7.7972850994 LBFGS step = 0.000076633 Function value and RMS = -7.7972850994 0.0038913235 after 1 LBFGS steps Eigenvalue % change = 0.000073931 Proposed step size: 0.000062152 D,D2,D3,E+,E-,E = -7.72998 -7.79729 -7.66266 -10088.740687383339 -10088.740687398240 -10088.740683525801 Predicted gradient component = 0.0000074506 New energy: -7.7972910997 LBFGS step = 0.000062152 Function value and RMS = -7.7972910997 0.0002346941 after 2 LBFGS steps Eigenvalue % change = 0.000076954 Diagonal inverse Hessian elements = 0.0001987394 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797291 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797291 0.000000 0.500000 0.000390 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7406835053 0.0006977048 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0006583123 New energy: -10088.7406842774 LBFGS step = 0.000658312 Function value and RMS = -10088.7406842774 0.0005094735 after 1 LBFGS steps Proposed step size: 0.0015958813 New energy: -10088.7406854276 LBFGS step = 0.001595881 Function value and RMS = -10088.7406854276 0.0005510886 after 2 LBFGS steps Proposed step size: 0.0009129019 New energy: -10088.7406859808 LBFGS step = 0.000912902 Function value and RMS = -10088.7406859808 0.0006441947 after 3 LBFGS steps Proposed step size: 0.0003629618 New energy: -10088.7406866094 LBFGS step = 0.000362962 Function value and RMS = -10088.7406866094 0.0005097659 after 4 LBFGS steps Proposed step size: 0.0013494027 New energy: -10088.7406881051 LBFGS step = 0.001349403 Function value and RMS = -10088.7406881051 0.0006423331 after 5 LBFGS steps Proposed step size: 0.0007604345 New energy: -10088.7406887282 LBFGS step = 0.000760434 Function value and RMS = -10088.7406887282 0.0007708561 after 6 LBFGS steps Proposed step size: 0.0001789098 New energy: -10088.7406893056 LBFGS step = 0.000178910 Function value and RMS = -10088.7406893056 0.0005369863 after 7 LBFGS steps Proposed step size: 0.0012269964 New energy: -10088.7406907333 LBFGS step = 0.001226996 Function value and RMS = -10088.7406907333 0.0004189180 after 8 LBFGS steps Proposed step size: 0.0007981945 New energy: -10088.7406914057 LBFGS step = 0.000798194 Function value and RMS = -10088.7406914057 0.0004976700 after 9 LBFGS steps Proposed step size: 0.0022421621 New energy: -10088.7406926714 LBFGS step = 0.002242162 Function value and RMS = -10088.7406926714 0.0007028514 after 10 LBFGS steps Proposed step size: 0.0007589830 New energy: -10088.7406936828 LBFGS step = 0.000758983 Function value and RMS = -10088.7406936828 0.0006531512 after 11 LBFGS steps Proposed step size: 0.0000972571 New energy: -10088.7406943534 LBFGS step = 0.000097257 Function value and RMS = -10088.7406943534 0.0005074853 after 12 LBFGS steps Proposed step size: 0.0005092694 New energy: -10088.7406954942 LBFGS step = 0.000509269 Function value and RMS = -10088.7406954942 0.0004668448 after 13 LBFGS steps Proposed step size: 0.0014240699 New energy: -10088.7406961713 LBFGS step = 0.001424070 Function value and RMS = -10088.7406961713 0.0010203788 after 14 LBFGS steps Proposed step size: 0.0007335944 New energy: -10088.7406972647 LBFGS step = 0.000733594 Function value and RMS = -10088.7406972647 0.0005343244 after 15 LBFGS steps Proposed step size: 0.0012544582 New energy: -10088.7406981634 LBFGS step = 0.001254458 Function value and RMS = -10088.7406981634 0.0004206564 after 16 LBFGS steps Proposed step size: 0.0009323739 New energy: -10088.7406988628 LBFGS step = 0.000932374 Function value and RMS = -10088.7406988628 0.0004816788 after 17 LBFGS steps Proposed step size: 0.0024068644 New energy: -10088.7406998090 LBFGS step = 0.002406864 Function value and RMS = -10088.7406998090 0.0012105734 after 18 LBFGS steps Proposed step size: 0.0007344869 New energy: -10088.7407011781 LBFGS step = 0.000734487 Function value and RMS = -10088.7407011781 0.0004835957 after 19 LBFGS steps Proposed step size: 0.0001083913 New energy: -10088.7407017443 LBFGS step = 0.000108391 Function value and RMS = -10088.7407017443 0.0003997251 after 20 LBFGS steps Proposed step size: 0.0004357002 New energy: -10088.7407027083 LBFGS step = 0.000435700 Function value and RMS = -10088.7407027083 0.0004971306 after 21 LBFGS steps Proposed step size: 0.0015432515 New energy: -10088.7407032941 LBFGS step = 0.001543251 Function value and RMS = -10088.7407032941 0.0011254253 after 22 LBFGS steps Proposed step size: 0.0006244737 New energy: -10088.7407043418 LBFGS step = 0.000624474 Function value and RMS = -10088.7407043418 0.0005381018 after 23 LBFGS steps Proposed step size: 0.0012208459 New energy: -10088.7407053187 LBFGS step = 0.001220846 Function value and RMS = -10088.7407053187 0.0004042477 after 24 LBFGS steps Proposed step size: 0.0011827830 New energy: -10088.7407059353 LBFGS step = 0.001182783 Function value and RMS = -10088.7407059353 0.0004740186 after 25 LBFGS steps Proposed step size: 0.0018211014 New energy: -10088.7407071702 LBFGS step = 0.001821101 Function value and RMS = -10088.7407071702 0.0007448708 after 26 LBFGS steps Proposed step size: 0.0025963448 New energy: -10088.7407080466 LBFGS step = 0.002596345 Function value and RMS = -10088.7407080466 0.0007897656 after 27 LBFGS steps Proposed step size: 0.0004908178 New energy: -10088.7407089984 LBFGS step = 0.000490818 Function value and RMS = -10088.7407089984 0.0003820779 after 28 LBFGS steps Proposed step size: 0.0003530027 New energy: -10088.7407096950 LBFGS step = 0.000353003 Function value and RMS = -10088.7407096950 0.0004298994 after 29 LBFGS steps Proposed step size: 0.0004922750 New energy: -10088.7407102920 LBFGS step = 0.000492275 Function value and RMS = -10088.7407102920 0.0005397585 after 30 LBFGS steps Proposed step size: 0.0020534920 New energy: -10088.7407110669 LBFGS step = 0.002053492 Function value and RMS = -10088.7407110669 0.0011718477 after 31 LBFGS steps Proposed step size: 0.0011116005 New energy: -10088.7407122413 LBFGS step = 0.001111601 Function value and RMS = -10088.7407122413 0.0004372013 after 32 LBFGS steps Proposed step size: 0.0008432799 New energy: -10088.7407126753 LBFGS step = 0.000843280 Function value and RMS = -10088.7407126753 0.0003903933 after 33 LBFGS steps Proposed step size: 0.0012871712 New energy: -10088.7407134166 LBFGS step = 0.001287171 Function value and RMS = -10088.7407134166 0.0004863830 after 34 LBFGS steps Proposed step size: 0.0018157652 New energy: -10088.7407142725 LBFGS step = 0.001815765 Function value and RMS = -10088.7407142725 0.0008889257 after 35 LBFGS steps Proposed step size: 0.0010230236 New energy: -10088.7407153379 LBFGS step = 0.001023024 Function value and RMS = -10088.7407153379 0.0004910709 after 36 LBFGS steps Proposed step size: 0.0001344483 New energy: -10088.7407160467 LBFGS step = 0.000134448 Function value and RMS = -10088.7407160467 0.0003704613 after 37 LBFGS steps Proposed step size: 0.0002177736 New energy: -10088.7407167321 LBFGS step = 0.000217774 Function value and RMS = -10088.7407167321 0.0005166048 after 38 LBFGS steps Proposed step size: 0.0006035235 New energy: -10088.7407173375 LBFGS step = 0.000603523 Function value and RMS = -10088.7407173375 0.0006628525 after 39 LBFGS steps Proposed step size: 0.0007280038 New energy: -10088.7407181384 LBFGS step = 0.000728004 Function value and RMS = -10088.7407181384 0.0004667529 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007210361 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004668 Beginning of optimization cycle 49. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.68621 -7.79797 -7.57444 -10088.740721981972 -10088.740721981041 -10088.740718138404 Predicted gradient component = -0.0000004657 Function value and RMS = -7.7979713199 0.0062057216 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.4021767235 ,factor on device: 0.4021767235 ,G norm: 0.4021767235 Proposed step size: 0.0402176724 D,D2,D3,E+,E-,E = -7.10040 -7.20545 -6.99536 -10088.740721699782 -10088.740721677430 -10088.740718138404 Predicted gradient component = -0.0000111759 New energy: -7.2054452464 Function increased from -7.7979713199 to -7.2054452464 - reducing step size to 0.0016174612 D,D2,D3,E+,E-,E = -7.70204 -7.79263 -7.61145 -10088.740721983835 -10088.740721995011 -10088.740718138404 Predicted gradient component = 0.0000055879 New energy: -7.7926299627 Function increased from -7.7979713199 to -7.7926299627 - reducing step size to 0.0001617461 D,D2,D3,E+,E-,E = -7.69924 -7.79798 -7.60051 -10088.740722004324 -10088.740721971728 -10088.740718138404 Predicted gradient component = -0.0000162981 New energy: -7.7979764876 LBFGS step = 0.000161746 Function value and RMS = -7.7979764876 0.0054205796 after 1 LBFGS steps Eigenvalue % change = 0.000066269 Proposed step size: 0.000073389 D,D2,D3,E+,E-,E = -7.69831 -7.79799 -7.59864 -10088.740721982904 -10088.740721992217 -10088.740718138404 Predicted gradient component = 0.0000046566 New energy: -7.7979894367 LBFGS step = 0.000073389 Function value and RMS = -7.7979894367 0.0005260062 after 2 LBFGS steps Eigenvalue % change = 0.000166058 Proposed step size: 0.000007426 D,D2,D3,E+,E-,E = -7.71973 -7.79799 -7.64148 -10088.740721993148 -10088.740722003393 -10088.740718138404 Predicted gradient component = 0.0000051223 New energy: -7.7979896524 LBFGS step = 0.000007426 Function value and RMS = -7.7979896524 0.0004455843 after 3 LBFGS steps Eigenvalue % change = 0.000002765 Proposed step size: 0.000056007 D,D2,D3,E+,E-,E = -7.72160 -7.79799 -7.64520 -10088.740721995011 -10088.740722003393 -10088.740718138404 Predicted gradient component = 0.0000041910 New energy: -7.7979904609 LBFGS step = 0.000056007 Function value and RMS = -7.7979904609 0.0004786481 after 4 LBFGS steps Eigenvalue % change = 0.000010368 Proposed step size: 0.000039099 D,D2,D3,E+,E-,E = -7.72905 -7.79799 -7.66010 -10088.740721978247 -10088.740722027607 -10088.740718138404 Predicted gradient component = 0.0000246800 New energy: -7.7979898737 LBFGS step = 0.000039099 Function value and RMS = -7.7979898737 0.0015992097 after 5 LBFGS steps Eigenvalue % change = 0.000007530 Proposed step size: 0.000022956 D,D2,D3,E+,E-,E = -7.72625 -7.79799 -7.65451 -10088.740721977316 -10088.740722025745 -10088.740718138404 Predicted gradient component = 0.0000242144 New energy: -7.7979906509 LBFGS step = 0.000022956 Function value and RMS = -7.7979906509 0.0002650737 after 6 LBFGS steps Eigenvalue % change = 0.000009967 Diagonal inverse Hessian elements = 0.0001605038 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.797991 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000001 -7.797991 -0.000000 0.500000 0.000157 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7407181319 0.0004667529 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0017758699 New energy: -10088.7407189198 LBFGS step = 0.001775870 Function value and RMS = -10088.7407189198 0.0004687741 after 1 LBFGS steps Proposed step size: 0.0009952374 New energy: -10088.7407193743 LBFGS step = 0.000995237 Function value and RMS = -10088.7407193743 0.0005940308 after 2 LBFGS steps Proposed step size: 0.0003834590 New energy: -10088.7407199163 LBFGS step = 0.000383459 Function value and RMS = -10088.7407199163 0.0004707700 after 3 LBFGS steps Proposed step size: 0.0011799645 New energy: -10088.7407210730 LBFGS step = 0.001179965 Function value and RMS = -10088.7407210730 0.0005264484 after 4 LBFGS steps Proposed step size: 0.0005559556 New energy: -10088.7407214604 LBFGS step = 0.000555956 Function value and RMS = -10088.7407214604 0.0007793734 after 5 LBFGS steps Proposed step size: 0.0000371426 New energy: -10088.7407217762 LBFGS step = 0.000037143 Function value and RMS = -10088.7407217762 0.0004484323 after 6 LBFGS steps Proposed step size: 0.0003806124 New energy: -10088.7407226013 LBFGS step = 0.000380612 Function value and RMS = -10088.7407226013 0.0003605572 after 7 LBFGS steps Proposed step size: 0.0007867421 New energy: -10088.7407232281 LBFGS step = 0.000786742 Function value and RMS = -10088.7407232281 0.0004771830 after 8 LBFGS steps Proposed step size: 0.0013957524 New energy: -10088.7407243457 LBFGS step = 0.001395752 Function value and RMS = -10088.7407243457 0.0005239113 after 9 LBFGS steps Proposed step size: 0.0032899152 New energy: -10088.7407200923 LBFGS step = 0.003289915 Function value and RMS = -10088.7407200923 0.0030558758 after 10 LBFGS steps Proposed step size: 0.0011243291 New energy: -10088.7407256598 LBFGS step = 0.001124329 Function value and RMS = -10088.7407256598 0.0004101560 after 11 LBFGS steps Proposed step size: 0.0000427148 New energy: -10088.7407259690 LBFGS step = 0.000042715 Function value and RMS = -10088.7407259690 0.0003130391 after 12 LBFGS steps Proposed step size: 0.0006549201 New energy: -10088.7407267848 LBFGS step = 0.000654920 Function value and RMS = -10088.7407267848 0.0003868658 after 13 LBFGS steps Proposed step size: 0.0009091554 New energy: -10088.7407276155 LBFGS step = 0.000909155 Function value and RMS = -10088.7407276155 0.0004636030 after 14 LBFGS steps Proposed step size: 0.0023336537 New energy: -10088.7407274432 LBFGS step = 0.002333654 Function value and RMS = -10088.7407274432 0.0014146418 after 15 LBFGS steps Proposed step size: 0.0002537003 New energy: -10088.7407289054 LBFGS step = 0.000253700 Function value and RMS = -10088.7407289054 0.0003582703 after 16 LBFGS steps Proposed step size: 0.0000242984 New energy: -10088.7407292640 LBFGS step = 0.000024298 Function value and RMS = -10088.7407292640 0.0003182921 after 17 LBFGS steps Proposed step size: 0.0005185880 New energy: -10088.7407299858 LBFGS step = 0.000518588 Function value and RMS = -10088.7407299858 0.0004624588 after 18 LBFGS steps Proposed step size: 0.0010511105 New energy: -10088.7407305669 LBFGS step = 0.001051110 Function value and RMS = -10088.7407305669 0.0009313641 after 19 LBFGS steps Proposed step size: 0.0006836073 New energy: -10088.7407314247 LBFGS step = 0.000683607 Function value and RMS = -10088.7407314247 0.0004713885 after 20 LBFGS steps Proposed step size: 0.0008176942 New energy: -10088.7407319900 LBFGS step = 0.000817694 Function value and RMS = -10088.7407319900 0.0003616407 after 21 LBFGS steps Proposed step size: 0.0007527668 New energy: -10088.7407325534 LBFGS step = 0.000752767 Function value and RMS = -10088.7407325534 0.0004427355 after 22 LBFGS steps Proposed step size: 0.0013528388 New energy: -10088.7407334242 LBFGS step = 0.001352839 Function value and RMS = -10088.7407334242 0.0007468267 after 23 LBFGS steps Proposed step size: 0.0010199378 New energy: -10088.7407342326 LBFGS step = 0.001019938 Function value and RMS = -10088.7407342326 0.0004919045 after 24 LBFGS steps Proposed step size: 0.0001584815 New energy: -10088.7407348165 LBFGS step = 0.000158482 Function value and RMS = -10088.7407348165 0.0003638819 after 25 LBFGS steps Proposed step size: 0.0005253203 New energy: -10088.7407357153 LBFGS step = 0.000525320 Function value and RMS = -10088.7407357153 0.0005444100 after 26 LBFGS steps Proposed step size: 0.0007075377 New energy: -10088.7407362461 LBFGS step = 0.000707538 Function value and RMS = -10088.7407362461 0.0007416962 after 27 LBFGS steps Proposed step size: 0.0004994147 New energy: -10088.7407368599 LBFGS step = 0.000499415 Function value and RMS = -10088.7407368599 0.0004969585 after 28 LBFGS steps Proposed step size: 0.0016535883 New energy: -10088.7407379523 LBFGS step = 0.001653588 Function value and RMS = -10088.7407379523 0.0004257574 after 29 LBFGS steps Proposed step size: 0.0007250538 New energy: -10088.7407384384 LBFGS step = 0.000725054 Function value and RMS = -10088.7407384384 0.0004965438 after 30 LBFGS steps Proposed step size: 0.0023156040 New energy: -10088.7407396333 LBFGS step = 0.002315604 Function value and RMS = -10088.7407396333 0.0006850430 after 31 LBFGS steps Proposed step size: 0.0007868545 New energy: -10088.7407403719 LBFGS step = 0.000786855 Function value and RMS = -10088.7407403719 0.0007304752 after 32 LBFGS steps Proposed step size: 0.0001458751 New energy: -10088.7407410732 LBFGS step = 0.000145875 Function value and RMS = -10088.7407410732 0.0004809193 after 33 LBFGS steps Proposed step size: 0.0002181181 New energy: -10088.7407419486 LBFGS step = 0.000218118 Function value and RMS = -10088.7407419486 0.0004408653 after 34 LBFGS steps Proposed step size: 0.0009594205 New energy: -10088.7407427039 LBFGS step = 0.000959421 Function value and RMS = -10088.7407427039 0.0005390038 after 35 LBFGS steps Proposed step size: 0.0023540307 New energy: -10088.7407434946 LBFGS step = 0.002354031 Function value and RMS = -10088.7407434946 0.0008642095 after 36 LBFGS steps Proposed step size: 0.0007729112 New energy: -10088.7407445470 LBFGS step = 0.000772911 Function value and RMS = -10088.7407445470 0.0004149720 after 37 LBFGS steps Proposed step size: 0.0003758905 New energy: -10088.7407448953 LBFGS step = 0.000375890 Function value and RMS = -10088.7407448953 0.0003901693 after 38 LBFGS steps Proposed step size: 0.0007460113 New energy: -10088.7407456003 LBFGS step = 0.000746011 Function value and RMS = -10088.7407456003 0.0005130049 after 39 LBFGS steps Proposed step size: 0.0012542972 New energy: -10088.7407460809 LBFGS step = 0.001254297 Function value and RMS = -10088.7407460809 0.0010001539 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004669647 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0010002 Beginning of optimization cycle 50. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78493 -7.79766 -7.77220 -10088.740749998018 -10088.740749948658 -10088.740746080875 Predicted gradient component = -0.0000246800 Function value and RMS = -7.7976553316 0.0028835405 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1868747845 ,factor on device: 0.1868747845 ,G norm: 0.1868747845 Proposed step size: 0.0186874784 D,D2,D3,E+,E-,E = -7.72625 -7.77020 -7.68230 -10088.740749977529 -10088.740749910474 -10088.740746080875 Predicted gradient component = -0.0000335276 New energy: -7.7702009143 Function increased from -7.7976553316 to -7.7702009143 - reducing step size to 0.0003492219 D,D2,D3,E+,E-,E = -7.78120 -7.79744 -7.76496 -10088.740749973804 -10088.740749969147 -10088.740746080875 Predicted gradient component = -0.0000023283 New energy: -7.7974394932 LBFGS step = 0.000349222 Function value and RMS = -7.7974394932 0.0221416198 after 1 LBFGS steps Eigenvalue % change = 0.002768067 Proposed step size: 0.000308181 D,D2,D3,E+,E-,E = -7.79051 -7.79766 -7.78337 -10088.740749984980 -10088.740749967285 -10088.740746080875 Predicted gradient component = -0.0000088476 New energy: -7.7976591878 LBFGS step = 0.000308181 Function value and RMS = -7.7976591878 0.0002321945 after 2 LBFGS steps Eigenvalue % change = 0.002817442 Proposed step size: 0.000003229 D,D2,D3,E+,E-,E = -7.75233 -7.79766 -7.70700 -10088.740749964491 -10088.740749949589 -10088.740746080875 Predicted gradient component = -0.0000074506 New energy: -7.7976591968 LBFGS step = 0.000003229 Function value and RMS = -7.7976591968 0.0002107564 after 3 LBFGS steps Eigenvalue % change = 0.000000115 Diagonal inverse Hessian elements = 0.0003766671 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.797659 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797659 0.000000 0.500000 0.000084 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7407461153 0.0010001539 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000913939 New energy: -10088.7407468269 LBFGS step = 0.000091394 Function value and RMS = -10088.7407468269 0.0004295497 after 1 LBFGS steps Proposed step size: 0.0002200214 New energy: -10088.7407473885 LBFGS step = 0.000220021 Function value and RMS = -10088.7407473885 0.0003524488 after 2 LBFGS steps Proposed step size: 0.0005026519 New energy: -10088.7407478942 LBFGS step = 0.000502652 Function value and RMS = -10088.7407478942 0.0004402577 after 3 LBFGS steps Proposed step size: 0.0012478534 New energy: -10088.7407489205 LBFGS step = 0.001247853 Function value and RMS = -10088.7407489205 0.0005280608 after 4 LBFGS steps Proposed step size: 0.0026711464 New energy: -10088.7407477116 LBFGS step = 0.002671146 Function value and RMS = -10088.7407477116 0.0020049111 after 5 LBFGS steps Proposed step size: 0.0004346150 New energy: -10088.7407502159 LBFGS step = 0.000434615 Function value and RMS = -10088.7407502159 0.0004123511 after 6 LBFGS steps Proposed step size: 0.0001302081 New energy: -10088.7407506332 LBFGS step = 0.000130208 Function value and RMS = -10088.7407506332 0.0003260463 after 7 LBFGS steps Proposed step size: 0.0008499230 New energy: -10088.7407514509 LBFGS step = 0.000849923 Function value and RMS = -10088.7407514509 0.0004516965 after 8 LBFGS steps Proposed step size: 0.0011147957 New energy: -10088.7407524716 LBFGS step = 0.001114796 Function value and RMS = -10088.7407524716 0.0005416380 after 9 LBFGS steps Proposed step size: 0.0033675299 New energy: -10088.7407518616 LBFGS step = 0.003367530 Function value and RMS = -10088.7407518616 0.0018582673 after 10 LBFGS steps Proposed step size: 0.0006445038 New energy: -10088.7407543743 LBFGS step = 0.000644504 Function value and RMS = -10088.7407543743 0.0004150278 after 11 LBFGS steps Proposed step size: 0.0000437245 New energy: -10088.7407547655 LBFGS step = 0.000043724 Function value and RMS = -10088.7407547655 0.0003453719 after 12 LBFGS steps Proposed step size: 0.0007513114 New energy: -10088.7407555664 LBFGS step = 0.000751311 Function value and RMS = -10088.7407555664 0.0004690884 after 13 LBFGS steps Proposed step size: 0.0013154163 New energy: -10088.7407565117 LBFGS step = 0.001315416 Function value and RMS = -10088.7407565117 0.0007262595 after 14 LBFGS steps Proposed step size: 0.0020567469 New energy: -10088.7407575538 LBFGS step = 0.002056747 Function value and RMS = -10088.7407575538 0.0005569610 after 15 LBFGS steps Proposed step size: 0.0006102315 New energy: -10088.7407581862 LBFGS step = 0.000610232 Function value and RMS = -10088.7407581862 0.0003693476 after 16 LBFGS steps Proposed step size: 0.0009390782 New energy: -10088.7407590244 LBFGS step = 0.000939078 Function value and RMS = -10088.7407590244 0.0005037677 after 17 LBFGS steps Proposed step size: 0.0008142949 New energy: -10088.7407596745 LBFGS step = 0.000814295 Function value and RMS = -10088.7407596745 0.0006635944 after 18 LBFGS steps Proposed step size: 0.0009626459 New energy: -10088.7407604912 LBFGS step = 0.000962646 Function value and RMS = -10088.7407604912 0.0005293643 after 19 LBFGS steps Proposed step size: 0.0021585487 New energy: -10088.7407611571 LBFGS step = 0.002158549 Function value and RMS = -10088.7407611571 0.0011375975 after 20 LBFGS steps Proposed step size: 0.0004507514 New energy: -10088.7407622356 LBFGS step = 0.000450751 Function value and RMS = -10088.7407622356 0.0004510521 after 21 LBFGS steps Proposed step size: 0.0000711598 New energy: -10088.7407627236 LBFGS step = 0.000071160 Function value and RMS = -10088.7407627236 0.0004055816 after 22 LBFGS steps Proposed step size: 0.0011606172 New energy: -10088.7407638915 LBFGS step = 0.001160617 Function value and RMS = -10088.7407638915 0.0004716657 after 23 LBFGS steps Proposed step size: 0.0017041288 New energy: -10088.7407640396 LBFGS step = 0.001704129 Function value and RMS = -10088.7407640396 0.0013219338 after 24 LBFGS steps Proposed step size: 0.0003246882 New energy: -10088.7407650650 LBFGS step = 0.000324688 Function value and RMS = -10088.7407650650 0.0005019569 after 25 LBFGS steps Proposed step size: 0.0006068371 New energy: -10088.7407656880 LBFGS step = 0.000606837 Function value and RMS = -10088.7407656880 0.0003342668 after 26 LBFGS steps Proposed step size: 0.0011107416 New energy: -10088.7407662915 LBFGS step = 0.001110742 Function value and RMS = -10088.7407662915 0.0004277575 after 27 LBFGS steps Proposed step size: 0.0011014765 New energy: -10088.7407672135 LBFGS step = 0.001101476 Function value and RMS = -10088.7407672135 0.0004500475 after 28 LBFGS steps Proposed step size: 0.0027882199 New energy: -10088.7407658724 LBFGS step = 0.002788220 Function value and RMS = -10088.7407658724 0.0021282425 after 29 LBFGS steps Proposed step size: 0.0006943907 New energy: -10088.7407686012 LBFGS step = 0.000694391 Function value and RMS = -10088.7407686012 0.0004050265 after 30 LBFGS steps Proposed step size: 0.0000811641 New energy: -10088.7407689542 LBFGS step = 0.000081164 Function value and RMS = -10088.7407689542 0.0003002103 after 31 LBFGS steps Proposed step size: 0.0005175431 New energy: -10088.7407697141 LBFGS step = 0.000517543 Function value and RMS = -10088.7407697141 0.0003770329 after 32 LBFGS steps Proposed step size: 0.0009518800 New energy: -10088.7407704527 LBFGS step = 0.000951880 Function value and RMS = -10088.7407704527 0.0005915015 after 33 LBFGS steps Proposed step size: 0.0019458137 New energy: -10088.7407714175 LBFGS step = 0.001945814 Function value and RMS = -10088.7407714175 0.0004964798 after 34 LBFGS steps Proposed step size: 0.0008652524 New energy: -10088.7407721179 LBFGS step = 0.000865252 Function value and RMS = -10088.7407721179 0.0003705004 after 35 LBFGS steps Proposed step size: 0.0012854274 New energy: -10088.7407731721 LBFGS step = 0.001285427 Function value and RMS = -10088.7407731721 0.0005032369 after 36 LBFGS steps Proposed step size: 0.0010879946 New energy: -10088.7407735363 LBFGS step = 0.001087995 Function value and RMS = -10088.7407735363 0.0008587523 after 37 LBFGS steps Proposed step size: 0.0001855309 New energy: -10088.7407742655 LBFGS step = 0.000185531 Function value and RMS = -10088.7407742655 0.0004637657 after 38 LBFGS steps Proposed step size: 0.0005537782 New energy: -10088.7407750431 LBFGS step = 0.000553778 Function value and RMS = -10088.7407750431 0.0003921422 after 39 LBFGS steps Proposed step size: 0.0006651653 New energy: -10088.7407755349 LBFGS step = 0.000665165 Function value and RMS = -10088.7407755349 0.0004497209 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0020899956 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004497 Beginning of optimization cycle 51. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81938 -7.79825 -7.84052 -10088.740779470652 -10088.740779418498 -10088.740775534883 Predicted gradient component = -0.0000260770 Function value and RMS = -7.7982478572 0.0019457270 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1260975189 ,factor on device: 0.1260975189 ,G norm: 0.1260975189 Proposed step size: 0.0126097519 D,D2,D3,E+,E-,E = -7.75233 -7.79294 -7.71172 -10088.740779435262 -10088.740779386833 -10088.740775534883 Predicted gradient component = -0.0000242144 New energy: -7.7929370952 Function increased from -7.7982478572 to -7.7929370952 - reducing step size to 0.0001590058 D,D2,D3,E+,E-,E = -7.75326 -7.79821 -7.70831 -10088.740779424086 -10088.740779398941 -10088.740775534883 Predicted gradient component = -0.0000125729 New energy: -7.7982128019 LBFGS step = 0.000159006 Function value and RMS = -7.7982128019 0.0090590311 after 1 LBFGS steps Eigenvalue % change = 0.000449530 Proposed step size: 0.000128900 D,D2,D3,E+,E-,E = -7.81007 -7.79825 -7.82189 -10088.740779459476 -10088.740779420361 -10088.740775534883 Predicted gradient component = -0.0000195578 New energy: -7.7982498221 LBFGS step = 0.000128900 Function value and RMS = -7.7982498221 0.0003222203 after 2 LBFGS steps Eigenvalue % change = 0.000474724 Proposed step size: 0.000004620 D,D2,D3,E+,E-,E = -7.81287 -7.79825 -7.82748 -10088.740779475309 -10088.740779407322 -10088.740775534883 Predicted gradient component = -0.0000339933 New energy: -7.7982499119 LBFGS step = 0.000004620 Function value and RMS = -7.7982499119 0.0002806376 after 3 LBFGS steps Eigenvalue % change = 0.000001152 Diagonal inverse Hessian elements = 0.0006520491 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.798250 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.798250 0.000000 0.500000 0.000168 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7407755479 0.0004497209 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0020536270 New energy: -10088.7407767484 LBFGS step = 0.002053627 Function value and RMS = -10088.7407767484 0.0007990320 after 1 LBFGS steps Proposed step size: 0.0027958835 New energy: -10088.7407775819 LBFGS step = 0.002795883 Function value and RMS = -10088.7407775819 0.0007999943 after 2 LBFGS steps Proposed step size: 0.0003523722 New energy: -10088.7407783493 LBFGS step = 0.000352372 Function value and RMS = -10088.7407783493 0.0003710684 after 3 LBFGS steps Proposed step size: 0.0000628531 New energy: -10088.7407790432 LBFGS step = 0.000062853 Function value and RMS = -10088.7407790432 0.0004010463 after 4 LBFGS steps Proposed step size: 0.0006243864 New energy: -10088.7407797407 LBFGS step = 0.000624386 Function value and RMS = -10088.7407797407 0.0004999212 after 5 LBFGS steps Proposed step size: 0.0020586083 New energy: -10088.7407800928 LBFGS step = 0.002058608 Function value and RMS = -10088.7407800928 0.0013554831 after 6 LBFGS steps Proposed step size: 0.0008835462 New energy: -10088.7407814814 LBFGS step = 0.000883546 Function value and RMS = -10088.7407814814 0.0004574259 after 7 LBFGS steps Proposed step size: 0.0005836956 New energy: -10088.7407819051 LBFGS step = 0.000583696 Function value and RMS = -10088.7407819051 0.0003487621 after 8 LBFGS steps Proposed step size: 0.0010602733 New energy: -10088.7407826474 LBFGS step = 0.001060273 Function value and RMS = -10088.7407826474 0.0004405804 after 9 LBFGS steps Proposed step size: 0.0013398543 New energy: -10088.7407834074 LBFGS step = 0.001339854 Function value and RMS = -10088.7407834074 0.0005583307 after 10 LBFGS steps Proposed step size: 0.0026479049 New energy: -10088.7407839494 LBFGS step = 0.002647905 Function value and RMS = -10088.7407839494 0.0012037062 after 11 LBFGS steps Proposed step size: 0.0002186461 New energy: -10088.7407851862 LBFGS step = 0.000218646 Function value and RMS = -10088.7407851862 0.0004058411 after 12 LBFGS steps Proposed step size: 0.0001948245 New energy: -10088.7407857170 LBFGS step = 0.000194825 Function value and RMS = -10088.7407857170 0.0003904747 after 13 LBFGS steps Proposed step size: 0.0003614940 New energy: -10088.7407864509 LBFGS step = 0.000361494 Function value and RMS = -10088.7407864509 0.0004992863 after 14 LBFGS steps Proposed step size: 0.0013362093 New energy: -10088.7407875368 LBFGS step = 0.001336209 Function value and RMS = -10088.7407875368 0.0007702683 after 15 LBFGS steps Proposed step size: 0.0022884033 New energy: -10088.7407885632 LBFGS step = 0.002288403 Function value and RMS = -10088.7407885632 0.0006322622 after 16 LBFGS steps Proposed step size: 0.0008249163 New energy: -10088.7407893222 LBFGS step = 0.000824916 Function value and RMS = -10088.7407893222 0.0003952219 after 17 LBFGS steps Proposed step size: 0.0012660789 New energy: -10088.7407902014 LBFGS step = 0.001266079 Function value and RMS = -10088.7407902014 0.0005030917 after 18 LBFGS steps Proposed step size: 0.0009810791 New energy: -10088.7407909008 LBFGS step = 0.000981079 Function value and RMS = -10088.7407909008 0.0006476994 after 19 LBFGS steps Proposed step size: 0.0015244945 New energy: -10088.7407920891 LBFGS step = 0.001524494 Function value and RMS = -10088.7407920891 0.0005274179 after 20 LBFGS steps Proposed step size: 0.0012657611 New energy: -10088.7407927327 LBFGS step = 0.001265761 Function value and RMS = -10088.7407927327 0.0009851146 after 21 LBFGS steps Proposed step size: 0.0000572867 New energy: -10088.7407935914 LBFGS step = 0.000057287 Function value and RMS = -10088.7407935914 0.0004271788 after 22 LBFGS steps Proposed step size: 0.0000909892 New energy: -10088.7407941381 LBFGS step = 0.000090989 Function value and RMS = -10088.7407941381 0.0003895227 after 23 LBFGS steps Proposed step size: 0.0006964878 New energy: -10088.7407947956 LBFGS step = 0.000696488 Function value and RMS = -10088.7407947956 0.0004785929 after 24 LBFGS steps Proposed step size: 0.0016246794 New energy: -10088.7407955714 LBFGS step = 0.001624679 Function value and RMS = -10088.7407955714 0.0009303278 after 25 LBFGS steps Proposed step size: 0.0012409007 New energy: -10088.7407965288 LBFGS step = 0.001240901 Function value and RMS = -10088.7407965288 0.0004822961 after 26 LBFGS steps Proposed step size: 0.0010321768 New energy: -10088.7407972710 LBFGS step = 0.001032177 Function value and RMS = -10088.7407972710 0.0003938016 after 27 LBFGS steps Proposed step size: 0.0010904034 New energy: -10088.7407981241 LBFGS step = 0.001090403 Function value and RMS = -10088.7407981241 0.0005457565 after 28 LBFGS steps Proposed step size: 0.0013160780 New energy: -10088.7407989502 LBFGS step = 0.001316078 Function value and RMS = -10088.7407989502 0.0008443679 after 29 LBFGS steps Proposed step size: 0.0004082363 New energy: -10088.7407999672 LBFGS step = 0.000408236 Function value and RMS = -10088.7407999672 0.0005074483 after 30 LBFGS steps Proposed step size: 0.0005575027 New energy: -10088.7408010280 LBFGS step = 0.000557503 Function value and RMS = -10088.7408010280 0.0004611091 after 31 LBFGS steps Proposed step size: 0.0007630733 New energy: -10088.7408018187 LBFGS step = 0.000763073 Function value and RMS = -10088.7408018187 0.0005844271 after 32 LBFGS steps Proposed step size: 0.0019579916 New energy: -10088.7408027453 LBFGS step = 0.001957992 Function value and RMS = -10088.7408027453 0.0007616640 after 33 LBFGS steps Proposed step size: 0.0010071531 New energy: -10088.7408036524 LBFGS step = 0.001007153 Function value and RMS = -10088.7408036524 0.0004565828 after 34 LBFGS steps Proposed step size: 0.0008846652 New energy: -10088.7408044217 LBFGS step = 0.000884665 Function value and RMS = -10088.7408044217 0.0004473760 after 35 LBFGS steps Proposed step size: 0.0009342683 New energy: -10088.7408051016 LBFGS step = 0.000934268 Function value and RMS = -10088.7408051016 0.0005185793 after 36 LBFGS steps Proposed step size: 0.0016339926 New energy: -10088.7408059444 LBFGS step = 0.001633993 Function value and RMS = -10088.7408059444 0.0009012635 after 37 LBFGS steps Proposed step size: 0.0005344053 New energy: -10088.7408067565 LBFGS step = 0.000534405 Function value and RMS = -10088.7408067565 0.0004598244 after 38 LBFGS steps Proposed step size: 0.0003134765 New energy: -10088.7408074215 LBFGS step = 0.000313476 Function value and RMS = -10088.7408074215 0.0004127571 after 39 LBFGS steps Proposed step size: 0.0006394795 New energy: -10088.7408080827 LBFGS step = 0.000639479 Function value and RMS = -10088.7408080827 0.0004960797 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0016662054 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004961 Beginning of optimization cycle 52. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.72346 -7.79923 -7.64769 -10088.740811930038 -10088.740811958909 -10088.740808082744 Predicted gradient component = 0.0000144355 Function value and RMS = -7.7992268650 0.0029623794 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1919841285 ,factor on device: 0.1919841285 ,G norm: 0.1919841285 Proposed step size: 0.0191984129 D,D2,D3,E+,E-,E = -7.67224 -7.76908 -7.57539 -10088.740811932832 -10088.740811904892 -10088.740808082744 Predicted gradient component = -0.0000139698 New energy: -7.7690773948 Function increased from -7.7992268650 to -7.7690773948 - reducing step size to 0.0003685791 D,D2,D3,E+,E-,E = -7.75605 -7.79899 -7.71312 -10088.740811943077 -10088.740811978467 -10088.740808082744 Predicted gradient component = 0.0000176951 New energy: -7.7989890300 LBFGS step = 0.000368579 Function value and RMS = -7.7989890300 0.0231788714 after 1 LBFGS steps Eigenvalue % change = 0.003049562 Proposed step size: 0.000325504 D,D2,D3,E+,E-,E = -7.70576 -7.79923 -7.61229 -10088.740811925381 -10088.740811945871 -10088.740808082744 Predicted gradient component = 0.0000102445 New energy: -7.7992310305 LBFGS step = 0.000325504 Function value and RMS = -7.7992310305 0.0003178367 after 2 LBFGS steps Eigenvalue % change = 0.003102876 Proposed step size: 0.000004463 D,D2,D3,E+,E-,E = -7.71787 -7.79923 -7.63651 -10088.740811938420 -10088.740811944939 -10088.740808082744 Predicted gradient component = 0.0000032596 New energy: -7.7992310839 LBFGS step = 0.000004463 Function value and RMS = -7.7992310839 0.0002885709 after 3 LBFGS steps Eigenvalue % change = 0.000000685 Diagonal inverse Hessian elements = 0.0006273867 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.799231 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000003 -7.799231 0.000000 0.500000 0.000145 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7408081070 0.0004960797 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0016282545 New energy: -10088.7408088790 LBFGS step = 0.001628255 Function value and RMS = -10088.7408088790 0.0009054910 after 1 LBFGS steps Proposed step size: 0.0012332420 New energy: -10088.7408099258 LBFGS step = 0.001233242 Function value and RMS = -10088.7408099258 0.0004735407 after 2 LBFGS steps Proposed step size: 0.0006727849 New energy: -10088.7408105358 LBFGS step = 0.000672785 Function value and RMS = -10088.7408105358 0.0003701107 after 3 LBFGS steps Proposed step size: 0.0008836346 New energy: -10088.7408112092 LBFGS step = 0.000883635 Function value and RMS = -10088.7408112092 0.0005055727 after 4 LBFGS steps Proposed step size: 0.0011407472 New energy: -10088.7408119179 LBFGS step = 0.001140747 Function value and RMS = -10088.7408119179 0.0007725992 after 5 LBFGS steps Proposed step size: 0.0007260391 New energy: -10088.7408128120 LBFGS step = 0.000726039 Function value and RMS = -10088.7408128120 0.0004890452 after 6 LBFGS steps Proposed step size: 0.0008790237 New energy: -10088.7408137107 LBFGS step = 0.000879024 Function value and RMS = -10088.7408137107 0.0004146108 after 7 LBFGS steps Proposed step size: 0.0006341251 New energy: -10088.7408143058 LBFGS step = 0.000634125 Function value and RMS = -10088.7408143058 0.0005718197 after 8 LBFGS steps Proposed step size: 0.0008233856 New energy: -10088.7408149978 LBFGS step = 0.000823386 Function value and RMS = -10088.7408149978 0.0004976593 after 9 LBFGS steps Proposed step size: 0.0017470267 New energy: -10088.7408161070 LBFGS step = 0.001747027 Function value and RMS = -10088.7408161070 0.0008060321 after 10 LBFGS steps Proposed step size: 0.0010904606 New energy: -10088.7408170057 LBFGS step = 0.001090461 Function value and RMS = -10088.7408170057 0.0005245086 after 11 LBFGS steps Proposed step size: 0.0001545242 New energy: -10088.7408174993 LBFGS step = 0.000154524 Function value and RMS = -10088.7408174993 0.0004286947 after 12 LBFGS steps Proposed step size: 0.0007501792 New energy: -10088.7408185964 LBFGS step = 0.000750179 Function value and RMS = -10088.7408185964 0.0004985094 after 13 LBFGS steps Proposed step size: 0.0016107493 New energy: -10088.7408190062 LBFGS step = 0.001610749 Function value and RMS = -10088.7408190062 0.0011425137 after 14 LBFGS steps Proposed step size: 0.0002843862 New energy: -10088.7408199944 LBFGS step = 0.000284386 Function value and RMS = -10088.7408199944 0.0005206321 after 15 LBFGS steps Proposed step size: 0.0008391628 New energy: -10088.7408207310 LBFGS step = 0.000839163 Function value and RMS = -10088.7408207310 0.0003919030 after 16 LBFGS steps Proposed step size: 0.0009912291 New energy: -10088.7408214370 LBFGS step = 0.000991229 Function value and RMS = -10088.7408214370 0.0004704657 after 17 LBFGS steps Proposed step size: 0.0017997458 New energy: -10088.7408227408 LBFGS step = 0.001799746 Function value and RMS = -10088.7408227408 0.0005601296 after 18 LBFGS steps Proposed step size: 0.0037027848 New energy: -10088.7408206137 LBFGS step = 0.003702785 Function value and RMS = -10088.7408206137 0.0024959508 after 19 LBFGS steps Proposed step size: 0.0012280156 New energy: -10088.7408245001 LBFGS step = 0.001228016 Function value and RMS = -10088.7408245001 0.0004535562 after 20 LBFGS steps Proposed step size: 0.0001001244 New energy: -10088.7408248549 LBFGS step = 0.000100124 Function value and RMS = -10088.7408248549 0.0003631831 after 21 LBFGS steps Proposed step size: 0.0006324700 New energy: -10088.7408261020 LBFGS step = 0.000632470 Function value and RMS = -10088.7408261020 0.0004878378 after 22 LBFGS steps Proposed step size: 0.0014562255 New energy: -10088.7408272726 LBFGS step = 0.001456225 Function value and RMS = -10088.7408272726 0.0006481904 after 23 LBFGS steps Proposed step size: 0.0031643106 New energy: -10088.7408280540 LBFGS step = 0.003164311 Function value and RMS = -10088.7408280540 0.0010246699 after 24 LBFGS steps Proposed step size: 0.0000986727 New energy: -10088.7408291735 LBFGS step = 0.000098673 Function value and RMS = -10088.7408291735 0.0003890382 after 25 LBFGS steps Proposed step size: 0.0002449496 New energy: -10088.7408296950 LBFGS step = 0.000244950 Function value and RMS = -10088.7408296950 0.0004033839 after 26 LBFGS steps Proposed step size: 0.0007419006 New energy: -10088.7408305472 LBFGS step = 0.000741901 Function value and RMS = -10088.7408305472 0.0005133983 after 27 LBFGS steps Proposed step size: 0.0017913018 New energy: -10088.7408309728 LBFGS step = 0.001791302 Function value and RMS = -10088.7408309728 0.0013276114 after 28 LBFGS steps Proposed step size: 0.0005331733 New energy: -10088.7408322524 LBFGS step = 0.000533173 Function value and RMS = -10088.7408322524 0.0004846614 after 29 LBFGS steps Proposed step size: 0.0003860127 New energy: -10088.7408328298 LBFGS step = 0.000386013 Function value and RMS = -10088.7408328298 0.0003573470 after 30 LBFGS steps Proposed step size: 0.0007765593 New energy: -10088.7408334659 LBFGS step = 0.000776559 Function value and RMS = -10088.7408334659 0.0004567333 after 31 LBFGS steps Proposed step size: 0.0012656954 New energy: -10088.7408345025 LBFGS step = 0.001265695 Function value and RMS = -10088.7408345025 0.0005856851 after 32 LBFGS steps Proposed step size: 0.0027220610 New energy: -10088.7408352001 LBFGS step = 0.002722061 Function value and RMS = -10088.7408352001 0.0010586828 after 33 LBFGS steps Proposed step size: 0.0001654405 New energy: -10088.7408363083 LBFGS step = 0.000165441 Function value and RMS = -10088.7408363083 0.0004219208 after 34 LBFGS steps Proposed step size: 0.0000478444 New energy: -10088.7408368690 LBFGS step = 0.000047844 Function value and RMS = -10088.7408368690 0.0003986416 after 35 LBFGS steps Proposed step size: 0.0004549030 New energy: -10088.7408375768 LBFGS step = 0.000454903 Function value and RMS = -10088.7408375768 0.0004981574 after 36 LBFGS steps Proposed step size: 0.0013352054 New energy: -10088.7408383097 LBFGS step = 0.001335205 Function value and RMS = -10088.7408383097 0.0009884878 after 37 LBFGS steps Proposed step size: 0.0009232300 New energy: -10088.7408393081 LBFGS step = 0.000923230 Function value and RMS = -10088.7408393081 0.0004938840 after 38 LBFGS steps Proposed step size: 0.0010558989 New energy: -10088.7408399656 LBFGS step = 0.001055899 Function value and RMS = -10088.7408399656 0.0003910955 after 39 LBFGS steps Proposed step size: 0.0009986478 New energy: -10088.7408406623 LBFGS step = 0.000998648 Function value and RMS = -10088.7408406623 0.0004552429 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0013500317 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004552 Beginning of optimization cycle 53. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.68621 -7.79854 -7.57387 -10088.740844510496 -10088.740844500251 -10088.740840662271 Predicted gradient component = -0.0000051223 Function value and RMS = -7.7985443763 0.0031805384 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.2061224490 ,factor on device: 0.2061224490 ,G norm: 0.2061224490 Proposed step size: 0.0206122449 D,D2,D3,E+,E-,E = -7.69831 -7.76217 -7.63446 -10088.740844516084 -10088.740844506770 -10088.740840662271 Predicted gradient component = -0.0000046566 New energy: -7.7621675970 Function increased from -7.7985443763 to -7.7621675970 - reducing step size to 0.0004248646 D,D2,D3,E+,E-,E = -7.72439 -7.79826 -7.65052 -10088.740844522603 -10088.740844526328 -10088.740840662271 Predicted gradient component = 0.0000018626 New energy: -7.7982595466 LBFGS step = 0.000424865 Function value and RMS = -7.7982595466 0.0251366806 after 1 LBFGS steps Eigenvalue % change = 0.003652478 Proposed step size: 0.000371266 D,D2,D3,E+,E-,E = -7.69272 -7.79855 -7.58690 -10088.740844519809 -10088.740844497457 -10088.740840662271 Predicted gradient component = -0.0000111759 New energy: -7.7985502224 LBFGS step = 0.000371266 Function value and RMS = -7.7985502224 0.0006811262 after 2 LBFGS steps Eigenvalue % change = 0.003727305 Proposed step size: 0.000010107 D,D2,D3,E+,E-,E = -7.71228 -7.79855 -7.62601 -10088.740844524466 -10088.740844512358 -10088.740840662271 Predicted gradient component = -0.0000060536 New energy: -7.7985506189 LBFGS step = 0.000010107 Function value and RMS = -7.7985506189 0.0005658126 after 3 LBFGS steps Eigenvalue % change = 0.000005085 Proposed step size: 0.000073634 D,D2,D3,E+,E-,E = -7.73184 -7.79855 -7.66513 -10088.740844543092 -10088.740844513290 -10088.740840662271 Predicted gradient component = -0.0000149012 New energy: -7.7985519849 LBFGS step = 0.000073634 Function value and RMS = -7.7985519849 0.0006753648 after 4 LBFGS steps Eigenvalue % change = 0.000017515 Proposed step size: 0.000054496 D,D2,D3,E+,E-,E = -7.73650 -7.79855 -7.67444 -10088.740844544955 -10088.740844516084 -10088.740840662271 Predicted gradient component = -0.0000144355 New energy: -7.7985511350 LBFGS step = 0.000054496 Function value and RMS = -7.7985511350 0.0021073011 after 5 LBFGS steps Eigenvalue % change = 0.000010898 Proposed step size: 0.000030836 D,D2,D3,E+,E-,E = -7.71694 -7.79855 -7.63533 -10088.740844519809 -10088.740844521672 -10088.740840662271 Predicted gradient component = 0.0000009313 New energy: -7.7985523825 LBFGS step = 0.000030836 Function value and RMS = -7.7985523825 0.0004141634 after 6 LBFGS steps Eigenvalue % change = 0.000015997 Proposed step size: 0.000007239 D,D2,D3,E+,E-,E = -7.68621 -7.79855 -7.57386 -10088.740844499320 -10088.740844511427 -10088.740840662271 Predicted gradient component = 0.0000060536 New energy: -7.7985525291 LBFGS step = 0.000007239 Function value and RMS = -7.7985525291 0.0003285890 after 7 LBFGS steps Eigenvalue % change = 0.000001880 Proposed step size: 0.000063540 D,D2,D3,E+,E-,E = -7.71694 -7.79855 -7.63532 -10088.740844500251 -10088.740844541229 -10088.740840662271 Predicted gradient component = 0.0000204891 New energy: -7.7985532017 LBFGS step = 0.000063540 Function value and RMS = -7.7985532017 0.0004113310 after 8 LBFGS steps Eigenvalue % change = 0.000008624 Proposed step size: 0.000039578 D,D2,D3,E+,E-,E = -7.69366 -7.79855 -7.58876 -10088.740844503045 -10088.740844515152 -10088.740840662271 Predicted gradient component = 0.0000060536 New energy: -7.7985535111 LBFGS step = 0.000039578 Function value and RMS = -7.7985535111 0.0003584904 after 9 LBFGS steps Eigenvalue % change = 0.000003968 Proposed step size: 0.000079397 D,D2,D3,E+,E-,E = -7.72718 -7.79855 -7.65581 -10088.740844530053 -10088.740844521672 -10088.740840662271 Predicted gradient component = -0.0000041910 New energy: -7.7985534552 LBFGS step = 0.000079397 Function value and RMS = -7.7985534552 0.0010338899 after 10 LBFGS steps Eigenvalue % change = 0.000000716 Proposed step size: 0.000016335 D,D2,D3,E+,E-,E = -7.69738 -7.79855 -7.59621 -10088.740844501182 -10088.740844520740 -10088.740840662271 Predicted gradient component = 0.0000097789 New energy: -7.7985538227 LBFGS step = 0.000016335 Function value and RMS = -7.7985538227 0.0002345544 after 11 LBFGS steps Eigenvalue % change = 0.000004712 Diagonal inverse Hessian elements = 0.0001564383 Reason for termination: Convergence achieved Smallest eigenvalue converged in 11 steps value is -7.798554 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000002 -7.798554 0.000000 0.500000 0.000164 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7408406883 0.0004552429 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0016430489 New energy: -10088.7408413887 LBFGS step = 0.001643049 Function value and RMS = -10088.7408413887 0.0008328600 after 1 LBFGS steps Proposed step size: 0.0009290710 New energy: -10088.7408422288 LBFGS step = 0.000929071 Function value and RMS = -10088.7408422288 0.0004464370 after 2 LBFGS steps Proposed step size: 0.0002542649 New energy: -10088.7408428313 LBFGS step = 0.000254265 Function value and RMS = -10088.7408428313 0.0003652771 after 3 LBFGS steps Proposed step size: 0.0004892454 New energy: -10088.7408436025 LBFGS step = 0.000489245 Function value and RMS = -10088.7408436025 0.0004870671 after 4 LBFGS steps Proposed step size: 0.0011081186 New energy: -10088.7408442646 LBFGS step = 0.001108119 Function value and RMS = -10088.7408442646 0.0007587350 after 5 LBFGS steps Proposed step size: 0.0007778665 New energy: -10088.7408449454 LBFGS step = 0.000777866 Function value and RMS = -10088.7408449454 0.0004930005 after 6 LBFGS steps Proposed step size: 0.0015931399 New energy: -10088.7408459149 LBFGS step = 0.001593140 Function value and RMS = -10088.7408459149 0.0004256033 after 7 LBFGS steps Proposed step size: 0.0010753214 New energy: -10088.7408464672 LBFGS step = 0.001075321 Function value and RMS = -10088.7408464672 0.0005736197 after 8 LBFGS steps Proposed step size: 0.0012936703 New energy: -10088.7408473445 LBFGS step = 0.001293670 Function value and RMS = -10088.7408473445 0.0004757384 after 9 LBFGS steps Proposed step size: 0.0013639380 New energy: -10088.7408481268 LBFGS step = 0.001363938 Function value and RMS = -10088.7408481268 0.0006430953 after 10 LBFGS steps Proposed step size: 0.0010054172 New energy: -10088.7408488607 LBFGS step = 0.001005417 Function value and RMS = -10088.7408488607 0.0005446121 after 11 LBFGS steps Proposed step size: 0.0000765960 New energy: -10088.7408494754 LBFGS step = 0.000076596 Function value and RMS = -10088.7408494754 0.0004018970 after 12 LBFGS steps Proposed step size: 0.0003167607 New energy: -10088.7408503518 LBFGS step = 0.000316761 Function value and RMS = -10088.7408503518 0.0004088436 after 13 LBFGS steps Proposed step size: 0.0012707240 New energy: -10088.7408509310 LBFGS step = 0.001270724 Function value and RMS = -10088.7408509310 0.0007497962 after 14 LBFGS steps Proposed step size: 0.0009811366 New energy: -10088.7408515913 LBFGS step = 0.000981137 Function value and RMS = -10088.7408515913 0.0004761711 after 15 LBFGS steps Proposed step size: 0.0017462353 New energy: -10088.7408524547 LBFGS step = 0.001746235 Function value and RMS = -10088.7408524547 0.0004139123 after 16 LBFGS steps Proposed step size: 0.0009307381 New energy: -10088.7408530703 LBFGS step = 0.000930738 Function value and RMS = -10088.7408530703 0.0005200714 after 17 LBFGS steps Proposed step size: 0.0010746948 New energy: -10088.7408539522 LBFGS step = 0.001074695 Function value and RMS = -10088.7408539522 0.0005015638 after 18 LBFGS steps Proposed step size: 0.0013625720 New energy: -10088.7408546014 LBFGS step = 0.001362572 Function value and RMS = -10088.7408546014 0.0010517749 after 19 LBFGS steps Proposed step size: 0.0001409682 New energy: -10088.7408557264 LBFGS step = 0.000140968 Function value and RMS = -10088.7408557264 0.0004661200 after 20 LBFGS steps Proposed step size: 0.0001536852 New energy: -10088.7408563904 LBFGS step = 0.000153685 Function value and RMS = -10088.7408563904 0.0004048065 after 21 LBFGS steps Proposed step size: 0.0008838562 New energy: -10088.7408571607 LBFGS step = 0.000883856 Function value and RMS = -10088.7408571607 0.0004876920 after 22 LBFGS steps Proposed step size: 0.0020713877 New energy: -10088.7408577688 LBFGS step = 0.002071388 Function value and RMS = -10088.7408577688 0.0011866492 after 23 LBFGS steps Proposed step size: 0.0008578357 New energy: -10088.7408589376 LBFGS step = 0.000857836 Function value and RMS = -10088.7408589376 0.0004934114 after 24 LBFGS steps Proposed step size: 0.0008663261 New energy: -10088.7408596789 LBFGS step = 0.000866326 Function value and RMS = -10088.7408596789 0.0003588392 after 25 LBFGS steps Proposed step size: 0.0009799590 New energy: -10088.7408602964 LBFGS step = 0.000979959 Function value and RMS = -10088.7408602964 0.0004559413 after 26 LBFGS steps Proposed step size: 0.0013280843 New energy: -10088.7408612175 LBFGS step = 0.001328084 Function value and RMS = -10088.7408612175 0.0007455998 after 27 LBFGS steps Proposed step size: 0.0017820353 New energy: -10088.7408623528 LBFGS step = 0.001782035 Function value and RMS = -10088.7408623528 0.0005147134 after 28 LBFGS steps Proposed step size: 0.0004249929 New energy: -10088.7408631947 LBFGS step = 0.000424993 Function value and RMS = -10088.7408631947 0.0003921066 after 29 LBFGS steps Proposed step size: 0.0008346908 New energy: -10088.7408642480 LBFGS step = 0.000834691 Function value and RMS = -10088.7408642480 0.0006649304 after 30 LBFGS steps Proposed step size: 0.0008587262 New energy: -10088.7408649577 LBFGS step = 0.000858726 Function value and RMS = -10088.7408649577 0.0006623637 after 31 LBFGS steps Proposed step size: 0.0007541117 New energy: -10088.7408656785 LBFGS step = 0.000754112 Function value and RMS = -10088.7408656785 0.0005214594 after 32 LBFGS steps Proposed step size: 0.0025656755 New energy: -10088.7408668846 LBFGS step = 0.002565675 Function value and RMS = -10088.7408668846 0.0006839102 after 33 LBFGS steps Proposed step size: 0.0009462484 New energy: -10088.7408674331 LBFGS step = 0.000946248 Function value and RMS = -10088.7408674331 0.0006949312 after 34 LBFGS steps Proposed step size: 0.0001225118 New energy: -10088.7408679137 LBFGS step = 0.000122512 Function value and RMS = -10088.7408679137 0.0004726051 after 35 LBFGS steps Proposed step size: 0.0003767629 New energy: -10088.7408689987 LBFGS step = 0.000376763 Function value and RMS = -10088.7408689987 0.0004092004 after 36 LBFGS steps Proposed step size: 0.0006922654 New energy: -10088.7408696152 LBFGS step = 0.000692265 Function value and RMS = -10088.7408696152 0.0004615398 after 37 LBFGS steps Proposed step size: 0.0027928656 New energy: -10088.7408694243 LBFGS step = 0.002792866 Function value and RMS = -10088.7408694243 0.0017217664 after 38 LBFGS steps Proposed step size: 0.0003447782 New energy: -10088.7408713046 LBFGS step = 0.000344778 Function value and RMS = -10088.7408713046 0.0003980473 after 39 LBFGS steps Proposed step size: 0.0002062338 New energy: -10088.7408717228 LBFGS step = 0.000206234 Function value and RMS = -10088.7408717228 0.0003377793 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007122115 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0003378 Beginning of optimization cycle 54. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78586 -7.79865 -7.77306 -10088.740875653923 -10088.740875577554 -10088.740871722810 Predicted gradient component = -0.0000381842 Function value and RMS = -7.7986493366 0.0043176181 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.2798136308 ,factor on device: 0.2798136308 ,G norm: 0.2798136308 Proposed step size: 0.0279813631 D,D2,D3,E+,E-,E = -7.58655 -7.66045 -7.51266 -10088.740875530988 -10088.740875501186 -10088.740871722810 Predicted gradient component = -0.0000149012 New energy: -7.6604506718 Function increased from -7.7986493366 to -7.6604506718 - reducing step size to 0.0007829567 D,D2,D3,E+,E-,E = -7.78772 -7.79746 -7.77797 -10088.740875624120 -10088.740875609219 -10088.740871722810 Predicted gradient component = -0.0000074506 New energy: -7.7974644249 Function increased from -7.7986493366 to -7.7974644249 - reducing step size to 0.0000782957 D,D2,D3,E+,E-,E = -7.80169 -7.79866 -7.80472 -10088.740875643678 -10088.740875603631 -10088.740871722810 Predicted gradient component = -0.0000200234 New energy: -7.7986572001 LBFGS step = 0.000078296 Function value and RMS = -7.7986572001 0.0014084958 after 1 LBFGS steps Eigenvalue % change = 0.000100831 Proposed step size: 0.000017959 D,D2,D3,E+,E-,E = -7.77468 -7.79866 -7.75070 -10088.740875648335 -10088.740875571966 -10088.740871722810 Predicted gradient component = -0.0000381842 New energy: -7.7986580901 LBFGS step = 0.000017959 Function value and RMS = -7.7986580901 0.0003962757 after 2 LBFGS steps Eigenvalue % change = 0.000011412 Proposed step size: 0.000006780 D,D2,D3,E+,E-,E = -7.79051 -7.79866 -7.78237 -10088.740875666030 -10088.740875570104 -10088.740871722810 Predicted gradient component = -0.0000479631 New energy: -7.7986582731 LBFGS step = 0.000006780 Function value and RMS = -7.7986582731 0.0003521120 after 3 LBFGS steps Eigenvalue % change = 0.000002347 Proposed step size: 0.000036020 D,D2,D3,E+,E-,E = -7.78772 -7.79866 -7.77678 -10088.740875665098 -10088.740875568241 -10088.740871722810 Predicted gradient component = -0.0000484288 New energy: -7.7986587602 LBFGS step = 0.000036020 Function value and RMS = -7.7986587602 0.0004126592 after 4 LBFGS steps Eigenvalue % change = 0.000006245 Proposed step size: 0.000034629 D,D2,D3,E+,E-,E = -7.77468 -7.79866 -7.75070 -10088.740875665098 -10088.740875555202 -10088.740871722810 Predicted gradient component = -0.0000549480 New energy: -7.7986587916 LBFGS step = 0.000034629 Function value and RMS = -7.7986587916 0.0009597130 after 5 LBFGS steps Eigenvalue % change = 0.000000403 Proposed step size: 0.000007658 D,D2,D3,E+,E-,E = -7.77096 -7.79866 -7.74325 -10088.740875642747 -10088.740875573829 -10088.740871722810 Predicted gradient component = -0.0000344589 New energy: -7.7986590271 LBFGS step = 0.000007658 Function value and RMS = -7.7986590271 0.0002519626 after 6 LBFGS steps Eigenvalue % change = 0.000003020 Diagonal inverse Hessian elements = 0.0001442193 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.798659 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.798659 0.000000 0.500000 0.000163 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7408717172 0.0003377793 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0010494574 New energy: -10088.7408725787 LBFGS step = 0.001049457 Function value and RMS = -10088.7408725787 0.0004582674 after 1 LBFGS steps Proposed step size: 0.0015518899 New energy: -10088.7408735231 LBFGS step = 0.001551890 Function value and RMS = -10088.7408735231 0.0008948268 after 2 LBFGS steps Proposed step size: 0.0014939279 New energy: -10088.7408746267 LBFGS step = 0.001493928 Function value and RMS = -10088.7408746267 0.0005120427 after 3 LBFGS steps Proposed step size: 0.0010782595 New energy: -10088.7408755478 LBFGS step = 0.001078260 Function value and RMS = -10088.7408755478 0.0004069809 after 4 LBFGS steps Proposed step size: 0.0013946448 New energy: -10088.7408765005 LBFGS step = 0.001394645 Function value and RMS = -10088.7408765005 0.0006719768 after 5 LBFGS steps Proposed step size: 0.0012664993 New energy: -10088.7408774048 LBFGS step = 0.001266499 Function value and RMS = -10088.7408774048 0.0006409511 after 6 LBFGS steps Proposed step size: 0.0007444425 New energy: -10088.7408782132 LBFGS step = 0.000744442 Function value and RMS = -10088.7408782132 0.0004912176 after 7 LBFGS steps Proposed step size: 0.0020483293 New energy: -10088.7408794239 LBFGS step = 0.002048329 Function value and RMS = -10088.7408794239 0.0007700447 after 8 LBFGS steps Proposed step size: 0.0010930562 New energy: -10088.7408803385 LBFGS step = 0.001093056 Function value and RMS = -10088.7408803385 0.0006781260 after 9 LBFGS steps Proposed step size: 0.0004716274 New energy: -10088.7408810388 LBFGS step = 0.000471627 Function value and RMS = -10088.7408810388 0.0005566336 after 10 LBFGS steps Proposed step size: 0.0026979311 New energy: -10088.7408827394 LBFGS step = 0.002697931 Function value and RMS = -10088.7408827394 0.0008116258 after 11 LBFGS steps Proposed step size: 0.0017412527 New energy: -10088.7408832749 LBFGS step = 0.001741253 Function value and RMS = -10088.7408832749 0.0009685693 after 12 LBFGS steps Proposed step size: 0.0002171005 New energy: -10088.7408839734 LBFGS step = 0.000217100 Function value and RMS = -10088.7408839734 0.0004859128 after 13 LBFGS steps Proposed step size: 0.0004176672 New energy: -10088.7408847939 LBFGS step = 0.000417667 Function value and RMS = -10088.7408847939 0.0003484589 after 14 LBFGS steps Proposed step size: 0.0011098436 New energy: -10088.7408855213 LBFGS step = 0.001109844 Function value and RMS = -10088.7408855213 0.0004746160 after 15 LBFGS steps Proposed step size: 0.0016731324 New energy: -10088.7408865988 LBFGS step = 0.001673132 Function value and RMS = -10088.7408865988 0.0005168498 after 16 LBFGS steps Proposed step size: 0.0046958408 New energy: -10088.7408845099 LBFGS step = 0.004695841 Function value and RMS = -10088.7408845099 0.0025105500 after 17 LBFGS steps Proposed step size: 0.0014325327 New energy: -10088.7408882575 LBFGS step = 0.001432533 Function value and RMS = -10088.7408882575 0.0004237688 after 18 LBFGS steps Proposed step size: 0.0000254255 New energy: -10088.7408886850 LBFGS step = 0.000025426 Function value and RMS = -10088.7408886850 0.0003472333 after 19 LBFGS steps Proposed step size: 0.0009971830 New energy: -10088.7408897970 LBFGS step = 0.000997183 Function value and RMS = -10088.7408897970 0.0004567375 after 20 LBFGS steps Proposed step size: 0.0016067366 New energy: -10088.7408909397 LBFGS step = 0.001606737 Function value and RMS = -10088.7408909397 0.0006471400 after 21 LBFGS steps Proposed step size: 0.0037030351 New energy: -10088.7408919614 LBFGS step = 0.003703035 Function value and RMS = -10088.7408919614 0.0009077089 after 22 LBFGS steps Proposed step size: 0.0001599167 New energy: -10088.7408930846 LBFGS step = 0.000159917 Function value and RMS = -10088.7408930846 0.0004152653 after 23 LBFGS steps Proposed step size: 0.0004129325 New energy: -10088.7408937495 LBFGS step = 0.000412932 Function value and RMS = -10088.7408937495 0.0004764739 after 24 LBFGS steps Proposed step size: 0.0011025248 New energy: -10088.7408947218 LBFGS step = 0.001102525 Function value and RMS = -10088.7408947218 0.0005960961 after 25 LBFGS steps Proposed step size: 0.0026417852 New energy: -10088.7408949230 LBFGS step = 0.002641785 Function value and RMS = -10088.7408949230 0.0015041033 after 26 LBFGS steps Proposed step size: 0.0004894703 New energy: -10088.7408965472 LBFGS step = 0.000489470 Function value and RMS = -10088.7408965472 0.0004651940 after 27 LBFGS steps Proposed step size: 0.0004803001 New energy: -10088.7408970175 LBFGS step = 0.000480300 Function value and RMS = -10088.7408970175 0.0003630517 after 28 LBFGS steps Proposed step size: 0.0011177351 New energy: -10088.7408977654 LBFGS step = 0.001117735 Function value and RMS = -10088.7408977654 0.0004850429 after 29 LBFGS steps Proposed step size: 0.0016298355 New energy: -10088.7408988206 LBFGS step = 0.001629835 Function value and RMS = -10088.7408988206 0.0005956477 after 30 LBFGS steps Proposed step size: 0.0033086253 New energy: -10088.7408989891 LBFGS step = 0.003308625 Function value and RMS = -10088.7408989891 0.0013385230 after 31 LBFGS steps Proposed step size: 0.0004017841 New energy: -10088.7409004848 LBFGS step = 0.000401784 Function value and RMS = -10088.7409004848 0.0004112305 after 32 LBFGS steps Proposed step size: 0.0000819796 New energy: -10088.7409009784 LBFGS step = 0.000081980 Function value and RMS = -10088.7409009784 0.0003838130 after 33 LBFGS steps Proposed step size: 0.0005449708 New energy: -10088.7409017021 LBFGS step = 0.000544971 Function value and RMS = -10088.7409017021 0.0005181356 after 34 LBFGS steps Proposed step size: 0.0014724148 New energy: -10088.7409028830 LBFGS step = 0.001472415 Function value and RMS = -10088.7409028830 0.0006239715 after 35 LBFGS steps Proposed step size: 0.0037990877 New energy: -10088.7409026884 LBFGS step = 0.003799088 Function value and RMS = -10088.7409026884 0.0015688510 after 36 LBFGS steps Proposed step size: 0.0003585390 New energy: -10088.7409045873 LBFGS step = 0.000358539 Function value and RMS = -10088.7409045873 0.0004096743 after 37 LBFGS steps Proposed step size: 0.0003007366 New energy: -10088.7409049114 LBFGS step = 0.000300737 Function value and RMS = -10088.7409049114 0.0003718527 after 38 LBFGS steps Proposed step size: 0.0012327520 New energy: -10088.7409059005 LBFGS step = 0.001232752 Function value and RMS = -10088.7409059005 0.0005408127 after 39 LBFGS steps Proposed step size: 0.0017569863 New energy: -10088.7409070367 LBFGS step = 0.001756986 Function value and RMS = -10088.7409070367 0.0006546401 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0013102822 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0006546 Beginning of optimization cycle 55. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81100 -7.79768 -7.82433 -10088.740910909139 -10088.740910975263 -10088.740907036699 Predicted gradient component = 0.0000330620 Function value and RMS = -7.7976764457 0.0028380307 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1839254124 ,factor on device: 0.1839254124 ,G norm: 0.1839254124 Proposed step size: 0.0183925412 D,D2,D3,E+,E-,E = -7.82125 -7.77321 -7.86928 -10088.740910911001 -10088.740910983644 -10088.740907036699 Predicted gradient component = 0.0000363216 New energy: -7.7732140342 Function increased from -7.7976764457 to -7.7732140342 - reducing step size to 0.0003382856 D,D2,D3,E+,E-,E = -7.81938 -7.79749 -7.84128 -10088.740910911001 -10088.740910981782 -10088.740907036699 Predicted gradient component = 0.0000353903 New energy: -7.7974878116 LBFGS step = 0.000338286 Function value and RMS = -7.7974878116 0.0205516915 after 1 LBFGS steps Eigenvalue % change = 0.002419166 Proposed step size: 0.000294859 D,D2,D3,E+,E-,E = -7.85477 -7.79768 -7.91187 -10088.740910951979 -10088.740910976194 -10088.740907036699 Predicted gradient component = 0.0000121072 New energy: -7.7976805633 LBFGS step = 0.000294859 Function value and RMS = -7.7976805633 0.0003750086 after 2 LBFGS steps Eigenvalue % change = 0.002471912 Proposed step size: 0.000005383 D,D2,D3,E+,E-,E = -7.82870 -7.79768 -7.85971 -10088.740910913795 -10088.740910988301 -10088.740907036699 Predicted gradient component = 0.0000372529 New energy: -7.7976806636 LBFGS step = 0.000005383 Function value and RMS = -7.7976806636 0.0003007005 after 3 LBFGS steps Eigenvalue % change = 0.000001285 Proposed step size: 0.000031847 D,D2,D3,E+,E-,E = -7.81938 -7.79768 -7.84109 -10088.740910909139 -10088.740910983644 -10088.740907036699 Predicted gradient component = 0.0000372529 New energy: -7.7976809240 LBFGS step = 0.000031847 Function value and RMS = -7.7976809240 0.0004653058 after 4 LBFGS steps Eigenvalue % change = 0.000003340 Proposed step size: 0.000018449 D,D2,D3,E+,E-,E = -7.83242 -7.79768 -7.86716 -10088.740910917521 -10088.740910988301 -10088.740907036699 Predicted gradient component = 0.0000353903 New energy: -7.7976809408 LBFGS step = 0.000018449 Function value and RMS = -7.7976809408 0.0006616573 after 5 LBFGS steps Eigenvalue % change = 0.000000215 Proposed step size: 0.000009441 D,D2,D3,E+,E-,E = -7.81287 -7.79768 -7.82805 -10088.740910930559 -10088.740910955705 -10088.740907036699 Predicted gradient component = 0.0000125729 New energy: -7.7976810727 LBFGS step = 0.000009441 Function value and RMS = -7.7976810727 0.0001959883 after 6 LBFGS steps Eigenvalue % change = 0.000001691 Diagonal inverse Hessian elements = 0.0001706277 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.797681 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.797681 -0.000000 0.500000 0.000271 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7409070292 0.0006546401 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0044792754 New energy: -10088.7409071587 LBFGS step = 0.004479275 Function value and RMS = -10088.7409071587 0.0015497449 after 1 LBFGS steps Proposed step size: 0.0007414068 New energy: -10088.7409091583 LBFGS step = 0.000741407 Function value and RMS = -10088.7409091583 0.0004440788 after 2 LBFGS steps Proposed step size: 0.0000833502 New energy: -10088.7409096863 LBFGS step = 0.000083350 Function value and RMS = -10088.7409096863 0.0004160571 after 3 LBFGS steps Proposed step size: 0.0007979076 New energy: -10088.7409105422 LBFGS step = 0.000797908 Function value and RMS = -10088.7409105422 0.0005721705 after 4 LBFGS steps Proposed step size: 0.0018691060 New energy: -10088.7409117613 LBFGS step = 0.001869106 Function value and RMS = -10088.7409117613 0.0008338738 after 5 LBFGS steps Proposed step size: 0.0032143603 New energy: -10088.7409131099 LBFGS step = 0.003214360 Function value and RMS = -10088.7409131099 0.0006279102 after 6 LBFGS steps Proposed step size: 0.0012098905 New energy: -10088.7409141706 LBFGS step = 0.001209890 Function value and RMS = -10088.7409141706 0.0004366675 after 7 LBFGS steps Proposed step size: 0.0018848545 New energy: -10088.7409154512 LBFGS step = 0.001884855 Function value and RMS = -10088.7409154512 0.0006662757 after 8 LBFGS steps Proposed step size: 0.0013341404 New energy: -10088.7409162084 LBFGS step = 0.001334140 Function value and RMS = -10088.7409162084 0.0008120892 after 9 LBFGS steps Proposed step size: 0.0008807265 New energy: -10088.7409171946 LBFGS step = 0.000880726 Function value and RMS = -10088.7409171946 0.0005977213 after 10 LBFGS steps Proposed step size: 0.0020227512 New energy: -10088.7409187155 LBFGS step = 0.002022751 Function value and RMS = -10088.7409187155 0.0006878074 after 11 LBFGS steps Proposed step size: 0.0013758026 New energy: -10088.7409193972 LBFGS step = 0.001375803 Function value and RMS = -10088.7409193972 0.0008665401 after 12 LBFGS steps Proposed step size: 0.0003480226 New energy: -10088.7409201777 LBFGS step = 0.000348023 Function value and RMS = -10088.7409201777 0.0006263856 after 13 LBFGS steps Proposed step size: 0.0021309852 New energy: -10088.7409218960 LBFGS step = 0.002130985 Function value and RMS = -10088.7409218960 0.0004863646 after 14 LBFGS steps Proposed step size: 0.0012700978 New energy: -10088.7409227360 LBFGS step = 0.001270098 Function value and RMS = -10088.7409227360 0.0005570702 after 15 LBFGS steps Proposed step size: 0.0039038236 New energy: -10088.7409242159 LBFGS step = 0.003903824 Function value and RMS = -10088.7409242159 0.0009002278 after 16 LBFGS steps Proposed step size: 0.0012067639 New energy: -10088.7409255225 LBFGS step = 0.001206764 Function value and RMS = -10088.7409255225 0.0006442654 after 17 LBFGS steps Proposed step size: 0.0001090558 New energy: -10088.7409264827 LBFGS step = 0.000109056 Function value and RMS = -10088.7409264827 0.0005599250 after 18 LBFGS steps Proposed step size: 0.0005936259 New energy: -10088.7409277633 LBFGS step = 0.000593626 Function value and RMS = -10088.7409277633 0.0006262197 after 19 LBFGS steps Proposed step size: 0.0018075427 New energy: -10088.7409286918 LBFGS step = 0.001807543 Function value and RMS = -10088.7409286918 0.0009651561 after 20 LBFGS steps Proposed step size: 0.0007271930 New energy: -10088.7409296958 LBFGS step = 0.000727193 Function value and RMS = -10088.7409296958 0.0005395970 after 21 LBFGS steps Proposed step size: 0.0018617861 New energy: -10088.7409307379 LBFGS step = 0.001861786 Function value and RMS = -10088.7409307379 0.0004538420 after 22 LBFGS steps Proposed step size: 0.0010261431 New energy: -10088.7409314234 LBFGS step = 0.001026143 Function value and RMS = -10088.7409314234 0.0005092314 after 23 LBFGS steps Proposed step size: 0.0034077611 New energy: -10088.7409323892 LBFGS step = 0.003407761 Function value and RMS = -10088.7409323892 0.0013077462 after 24 LBFGS steps Proposed step size: 0.0003324058 New energy: -10088.7409339547 LBFGS step = 0.000332406 Function value and RMS = -10088.7409339547 0.0004909686 after 25 LBFGS steps Proposed step size: 0.0002442751 New energy: -10088.7409345247 LBFGS step = 0.000244275 Function value and RMS = -10088.7409345247 0.0004493286 after 26 LBFGS steps Proposed step size: 0.0004686647 New energy: -10088.7409356432 LBFGS step = 0.000468665 Function value and RMS = -10088.7409356432 0.0005446052 after 27 LBFGS steps Proposed step size: 0.0025681992 New energy: -10088.7409358956 LBFGS step = 0.002568199 Function value and RMS = -10088.7409358956 0.0016252168 after 28 LBFGS steps Proposed step size: 0.0003875920 New energy: -10088.7409376008 LBFGS step = 0.000387592 Function value and RMS = -10088.7409376008 0.0006085920 after 29 LBFGS steps Proposed step size: 0.0012361899 New energy: -10088.7409385741 LBFGS step = 0.001236190 Function value and RMS = -10088.7409385741 0.0004363568 after 30 LBFGS steps Proposed step size: 0.0021890120 New energy: -10088.7409395492 LBFGS step = 0.002189012 Function value and RMS = -10088.7409395492 0.0005785698 after 31 LBFGS steps Proposed step size: 0.0026129143 New energy: -10088.7409411296 LBFGS step = 0.002612914 Function value and RMS = -10088.7409411296 0.0006477624 after 32 LBFGS steps Proposed step size: 0.0050332686 New energy: -10088.7409418859 LBFGS step = 0.005033269 Function value and RMS = -10088.7409418859 0.0018749251 after 33 LBFGS steps Proposed step size: 0.0012315686 New energy: -10088.7409444852 LBFGS step = 0.001231569 Function value and RMS = -10088.7409444852 0.0005064177 after 34 LBFGS steps Proposed step size: 0.0003203772 New energy: -10088.7409452088 LBFGS step = 0.000320377 Function value and RMS = -10088.7409452088 0.0003881398 after 35 LBFGS steps Proposed step size: 0.0008888071 New energy: -10088.7409463972 LBFGS step = 0.000888807 Function value and RMS = -10088.7409463972 0.0005303127 after 36 LBFGS steps Proposed step size: 0.0022681472 New energy: -10088.7409473946 LBFGS step = 0.002268147 Function value and RMS = -10088.7409473946 0.0011748217 after 37 LBFGS steps Proposed step size: 0.0018520927 New energy: -10088.7409488112 LBFGS step = 0.001852093 Function value and RMS = -10088.7409488112 0.0006047101 after 38 LBFGS steps Proposed step size: 0.0027986801 New energy: -10088.7409501765 LBFGS step = 0.002798680 Function value and RMS = -10088.7409501765 0.0004480322 after 39 LBFGS steps Proposed step size: 0.0022752312 New energy: -10088.7409512168 LBFGS step = 0.002275231 Function value and RMS = -10088.7409512168 0.0005630531 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0014211093 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0005631 Beginning of optimization cycle 56. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.76164 -7.79560 -7.72769 -10088.740955090150 -10088.740955105051 -10088.740951216780 Predicted gradient component = 0.0000074506 Function value and RMS = -7.7955965328 0.0119742024 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.7760170054 ,factor on device: 0.7760170054 ,G norm: 0.7760170054 Proposed step size: 0.0776017005 D,D2,D3,E+,E-,E = 0.49919 0.49879 0.49959 -10088.740950999781 -10088.740950934589 -10088.740951216780 Predicted gradient component = -0.0000325963 New energy: 0.4987916785 Function increased from -7.7955965328 to 0.4987916785 - reducing step size to 0.0060220239 D,D2,D3,E+,E-,E = -7.67875 -7.71656 -7.64095 -10088.740955043584 -10088.740955068730 -10088.740951216780 Predicted gradient component = 0.0000125729 New energy: -7.7165606254 Function increased from -7.7955965328 to -7.7165606254 - reducing step size to 0.0006022024 D,D2,D3,E+,E-,E = -7.74395 -7.79523 -7.69267 -10088.740955074318 -10088.740955103189 -10088.740951216780 Predicted gradient component = 0.0000144355 New energy: -7.7952267524 LBFGS step = 0.000602202 Function value and RMS = -7.7952267524 0.0311745524 after 1 LBFGS steps Eigenvalue % change = 0.004743677 Proposed step size: 0.000432982 D,D2,D3,E+,E-,E = -7.76444 -7.79566 -7.73321 -10088.740955095738 -10088.740955102257 -10088.740951216780 Predicted gradient component = 0.0000032596 New energy: -7.7956625071 LBFGS step = 0.000432982 Function value and RMS = -7.7956625071 0.0005149565 after 2 LBFGS steps Eigenvalue % change = 0.005589707 Proposed step size: 0.000007156 D,D2,D3,E+,E-,E = -7.78120 -7.79566 -7.76674 -10088.740955065936 -10088.740955148824 -10088.740951216780 Predicted gradient component = 0.0000414439 New energy: -7.7956627009 LBFGS step = 0.000007156 Function value and RMS = -7.7956627009 0.0004206191 after 3 LBFGS steps Eigenvalue % change = 0.000002485 Proposed step size: 0.000044810 D,D2,D3,E+,E-,E = -7.72905 -7.79566 -7.66243 -10088.740955066867 -10088.740955095738 -10088.740951216780 Predicted gradient component = 0.0000144355 New energy: -7.7956633974 LBFGS step = 0.000044810 Function value and RMS = -7.7956633974 0.0004300707 after 4 LBFGS steps Eigenvalue % change = 0.000008935 Proposed step size: 0.000041011 D,D2,D3,E+,E-,E = -7.77189 -7.79566 -7.74811 -10088.740955088288 -10088.740955117159 -10088.740951216780 Predicted gradient component = 0.0000144355 New energy: -7.7956630017 LBFGS step = 0.000041011 Function value and RMS = -7.7956630017 0.0014450565 after 5 LBFGS steps Eigenvalue % change = 0.000005077 Proposed step size: 0.000019476 D,D2,D3,E+,E-,E = -7.73463 -7.79566 -7.67360 -10088.740955079906 -10088.740955088288 -10088.740951216780 Predicted gradient component = 0.0000041910 New energy: -7.7956636113 LBFGS step = 0.000019476 Function value and RMS = -7.7956636113 0.0002462813 after 6 LBFGS steps Eigenvalue % change = 0.000007820 Diagonal inverse Hessian elements = 0.0001554726 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.795664 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000001 -7.795664 -0.000000 0.500000 0.000167 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7409512140 0.0005630531 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0037895687 New energy: -10088.7409520866 LBFGS step = 0.003789569 Function value and RMS = -10088.7409520866 0.0013346889 after 1 LBFGS steps Proposed step size: 0.0004570919 New energy: -10088.7409535423 LBFGS step = 0.000457092 Function value and RMS = -10088.7409535423 0.0005526053 after 2 LBFGS steps Proposed step size: 0.0002274166 New energy: -10088.7409544466 LBFGS step = 0.000227417 Function value and RMS = -10088.7409544466 0.0004547773 after 3 LBFGS steps Proposed step size: 0.0004443742 New energy: -10088.7409554366 LBFGS step = 0.000444374 Function value and RMS = -10088.7409554366 0.0005488622 after 4 LBFGS steps Proposed step size: 0.0019211710 New energy: -10088.7409568029 LBFGS step = 0.001921171 Function value and RMS = -10088.7409568029 0.0008018112 after 5 LBFGS steps Proposed step size: 0.0036002206 New energy: -10088.7409581188 LBFGS step = 0.003600221 Function value and RMS = -10088.7409581188 0.0008448106 after 6 LBFGS steps Proposed step size: 0.0006832722 New energy: -10088.7409591600 LBFGS step = 0.000683272 Function value and RMS = -10088.7409591600 0.0004264162 after 7 LBFGS steps Proposed step size: 0.0010861110 New energy: -10088.7409599926 LBFGS step = 0.001086111 Function value and RMS = -10088.7409599926 0.0005015400 after 8 LBFGS steps Proposed step size: 0.0011853175 New energy: -10088.7409608560 LBFGS step = 0.001185317 Function value and RMS = -10088.7409608560 0.0006276558 after 9 LBFGS steps Proposed step size: 0.0032036472 New energy: -10088.7409621459 LBFGS step = 0.003203647 Function value and RMS = -10088.7409621459 0.0010234612 after 10 LBFGS steps Proposed step size: 0.0008413941 New energy: -10088.7409634851 LBFGS step = 0.000841394 Function value and RMS = -10088.7409634851 0.0005215633 after 11 LBFGS steps Proposed step size: 0.0003510185 New energy: -10088.7409642451 LBFGS step = 0.000351019 Function value and RMS = -10088.7409642451 0.0005209040 after 12 LBFGS steps Proposed step size: 0.0011063639 New energy: -10088.7409653794 LBFGS step = 0.001106364 Function value and RMS = -10088.7409653794 0.0006239440 after 13 LBFGS steps Proposed step size: 0.0033230289 New energy: -10088.7409663601 LBFGS step = 0.003323029 Function value and RMS = -10088.7409663601 0.0014830099 after 14 LBFGS steps Proposed step size: 0.0007857480 New energy: -10088.7409680439 LBFGS step = 0.000785748 Function value and RMS = -10088.7409680439 0.0005916516 after 15 LBFGS steps Proposed step size: 0.0011179233 New energy: -10088.7409689389 LBFGS step = 0.001117923 Function value and RMS = -10088.7409689389 0.0004584262 after 16 LBFGS steps Proposed step size: 0.0016362715 New energy: -10088.7409698777 LBFGS step = 0.001636272 Function value and RMS = -10088.7409698777 0.0005539978 after 17 LBFGS steps Proposed step size: 0.0023678212 New energy: -10088.7409713510 LBFGS step = 0.002367821 Function value and RMS = -10088.7409713510 0.0008588310 after 18 LBFGS steps Proposed step size: 0.0041873916 New energy: -10088.7409728430 LBFGS step = 0.004187392 Function value and RMS = -10088.7409728430 0.0007529838 after 19 LBFGS steps Proposed step size: 0.0002402690 New energy: -10088.7409740454 LBFGS step = 0.000240269 Function value and RMS = -10088.7409740454 0.0004684379 after 20 LBFGS steps Proposed step size: 0.0001735973 New energy: -10088.7409751760 LBFGS step = 0.000173597 Function value and RMS = -10088.7409751760 0.0005675971 after 21 LBFGS steps Proposed step size: 0.0014889184 New energy: -10088.7409761827 LBFGS step = 0.001488918 Function value and RMS = -10088.7409761827 0.0007678946 after 22 LBFGS steps Proposed step size: 0.0027738123 New energy: -10088.7409777734 LBFGS step = 0.002773812 Function value and RMS = -10088.7409777734 0.0006278954 after 23 LBFGS steps Proposed step size: 0.0023738832 New energy: -10088.7409789134 LBFGS step = 0.002373883 Function value and RMS = -10088.7409789134 0.0006927251 after 24 LBFGS steps Proposed step size: 0.0017280394 New energy: -10088.7409799583 LBFGS step = 0.001728039 Function value and RMS = -10088.7409799583 0.0005501256 after 25 LBFGS steps Proposed step size: 0.0015167669 New energy: -10088.7409811597 LBFGS step = 0.001516767 Function value and RMS = -10088.7409811597 0.0005955444 after 26 LBFGS steps Proposed step size: 0.0017664473 New energy: -10088.7409821060 LBFGS step = 0.001766447 Function value and RMS = -10088.7409821060 0.0010606040 after 27 LBFGS steps Proposed step size: 0.0005171066 New energy: -10088.7409832580 LBFGS step = 0.000517107 Function value and RMS = -10088.7409832580 0.0005141583 after 28 LBFGS steps Proposed step size: 0.0004504103 New energy: -10088.7409842396 LBFGS step = 0.000450410 Function value and RMS = -10088.7409842396 0.0005061704 after 29 LBFGS steps Proposed step size: 0.0008208131 New energy: -10088.7409850452 LBFGS step = 0.000820813 Function value and RMS = -10088.7409850452 0.0005933767 after 30 LBFGS steps Proposed step size: 0.0029023601 New energy: -10088.7409861041 LBFGS step = 0.002902360 Function value and RMS = -10088.7409861041 0.0013476662 after 31 LBFGS steps Proposed step size: 0.0014076065 New energy: -10088.7409875654 LBFGS step = 0.001407607 Function value and RMS = -10088.7409875654 0.0005494074 after 32 LBFGS steps Proposed step size: 0.0008385467 New energy: -10088.7409883644 LBFGS step = 0.000838547 Function value and RMS = -10088.7409883644 0.0004279354 after 33 LBFGS steps Proposed step size: 0.0012938418 New energy: -10088.7409892613 LBFGS step = 0.001293842 Function value and RMS = -10088.7409892613 0.0005502510 after 34 LBFGS steps Proposed step size: 0.0016979603 New energy: -10088.7409904134 LBFGS step = 0.001697960 Function value and RMS = -10088.7409904134 0.0007418879 after 35 LBFGS steps Proposed step size: 0.0033564962 New energy: -10088.7409918085 LBFGS step = 0.003356496 Function value and RMS = -10088.7409918085 0.0009486986 after 36 LBFGS steps Proposed step size: 0.0006333121 New energy: -10088.7409932166 LBFGS step = 0.000633312 Function value and RMS = -10088.7409932166 0.0005330310 after 37 LBFGS steps Proposed step size: 0.0002614019 New energy: -10088.7409941396 LBFGS step = 0.000261402 Function value and RMS = -10088.7409941396 0.0005469076 after 38 LBFGS steps Proposed step size: 0.0010330622 New energy: -10088.7409952674 LBFGS step = 0.001033062 Function value and RMS = -10088.7409952674 0.0006818753 after 39 LBFGS steps Proposed step size: 0.0026802167 New energy: -10088.7409964809 LBFGS step = 0.002680217 Function value and RMS = -10088.7409964809 0.0009548843 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006139879 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0009549 Beginning of optimization cycle 57. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82777 -7.79598 -7.85955 -10088.741000385024 -10088.741000404581 -10088.740996480919 Predicted gradient component = 0.0000097789 Function value and RMS = -7.7959800466 0.0020958066 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1358237922 ,factor on device: 0.1358237922 ,G norm: 0.1358237922 Proposed step size: 0.0135823792 D,D2,D3,E+,E-,E = -7.91065 -7.78941 -8.03189 -10088.741000441834 -10088.741000430658 -10088.740996480919 Predicted gradient component = -0.0000055879 New energy: -7.7894143506 Function increased from -7.7959800466 to -7.7894143506 - reducing step size to 0.0001844810 D,D2,D3,E+,E-,E = -7.82497 -7.79594 -7.85401 -10088.741000403650 -10088.741000383161 -10088.740996480919 Predicted gradient component = -0.0000102445 New energy: -7.7959369345 LBFGS step = 0.000184481 Function value and RMS = -7.7959369345 0.0099590144 after 1 LBFGS steps Eigenvalue % change = 0.000553008 Proposed step size: 0.000147897 D,D2,D3,E+,E-,E = -7.85757 -7.79598 -7.91915 -10088.741000426002 -10088.741000393406 -10088.740996480919 Predicted gradient component = -0.0000162981 New energy: -7.7959826786 LBFGS step = 0.000147897 Function value and RMS = -7.7959826786 0.0004484924 after 2 LBFGS steps Eigenvalue % change = 0.000586765 Proposed step size: 0.000006745 D,D2,D3,E+,E-,E = -7.84174 -7.79598 -7.88749 -10088.741000401787 -10088.741000401787 -10088.740996480919 Predicted gradient component = 0.0000000000 New energy: -7.7959828398 LBFGS step = 0.000006745 Function value and RMS = -7.7959828398 0.0003501128 after 3 LBFGS steps Eigenvalue % change = 0.000002068 Proposed step size: 0.000034817 D,D2,D3,E+,E-,E = -7.81380 -7.79598 -7.83161 -10088.741000384092 -10088.741000391543 -10088.740996480919 Predicted gradient component = 0.0000037253 New energy: -7.7959831476 LBFGS step = 0.000034817 Function value and RMS = -7.7959831476 0.0005521598 after 4 LBFGS steps Eigenvalue % change = 0.000003948 Proposed step size: 0.000016536 D,D2,D3,E+,E-,E = -7.81752 -7.79598 -7.83906 -10088.741000399925 -10088.741000379436 -10088.740996480919 Predicted gradient component = -0.0000102445 New energy: -7.7959831187 LBFGS step = 0.000016536 Function value and RMS = -7.7959831187 0.0006798525 after 5 LBFGS steps Eigenvalue % change = 0.000000371 Proposed step size: 0.000010887 D,D2,D3,E+,E-,E = -7.81193 -7.79598 -7.82788 -10088.741000392474 -10088.741000381298 -10088.740996480919 Predicted gradient component = -0.0000055879 New energy: -7.7959832808 LBFGS step = 0.000010887 Function value and RMS = -7.7959832808 0.0001435672 after 6 LBFGS steps Eigenvalue % change = 0.000002079 Diagonal inverse Hessian elements = 0.0001733020 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.795983 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.795983 -0.000000 0.500000 0.000380 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7409965070 0.0009548843 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0013563385 New energy: -10088.7409976283 LBFGS step = 0.001356339 Function value and RMS = -10088.7409976283 0.0005136347 after 1 LBFGS steps Proposed step size: 0.0015836545 New energy: -10088.7409986816 LBFGS step = 0.001583654 Function value and RMS = -10088.7409986816 0.0005119505 after 2 LBFGS steps Proposed step size: 0.0014384650 New energy: -10088.7409995161 LBFGS step = 0.001438465 Function value and RMS = -10088.7409995161 0.0006107805 after 3 LBFGS steps Proposed step size: 0.0031296431 New energy: -10088.7410005461 LBFGS step = 0.003129643 Function value and RMS = -10088.7410005461 0.0012899227 after 4 LBFGS steps Proposed step size: 0.0005858885 New energy: -10088.7410019990 LBFGS step = 0.000585889 Function value and RMS = -10088.7410019990 0.0005292935 after 5 LBFGS steps Proposed step size: 0.0000872137 New energy: -10088.7410027068 LBFGS step = 0.000087214 Function value and RMS = -10088.7410027068 0.0004465114 after 6 LBFGS steps Proposed step size: 0.0004843602 New energy: -10088.7410035664 LBFGS step = 0.000484360 Function value and RMS = -10088.7410035664 0.0005426835 after 7 LBFGS steps Proposed step size: 0.0018103167 New energy: -10088.7410048945 LBFGS step = 0.001810317 Function value and RMS = -10088.7410048945 0.0008622835 after 8 LBFGS steps Proposed step size: 0.0023720525 New energy: -10088.7410061825 LBFGS step = 0.002372053 Function value and RMS = -10088.7410061825 0.0006025815 after 9 LBFGS steps Proposed step size: 0.0014990832 New energy: -10088.7410072777 LBFGS step = 0.001499083 Function value and RMS = -10088.7410072777 0.0004649200 after 10 LBFGS steps Proposed step size: 0.0022109399 New energy: -10088.7410084801 LBFGS step = 0.002210940 Function value and RMS = -10088.7410084801 0.0006622667 after 11 LBFGS steps Proposed step size: 0.0012656112 New energy: -10088.7410094431 LBFGS step = 0.001265611 Function value and RMS = -10088.7410094431 0.0008123495 after 12 LBFGS steps Proposed step size: 0.0008856484 New energy: -10088.7410106054 LBFGS step = 0.000885648 Function value and RMS = -10088.7410106054 0.0006349878 after 13 LBFGS steps Proposed step size: 0.0020961602 New energy: -10088.7410122296 LBFGS step = 0.002096160 Function value and RMS = -10088.7410122296 0.0007823241 after 14 LBFGS steps Proposed step size: 0.0011733139 New energy: -10088.7410131721 LBFGS step = 0.001173314 Function value and RMS = -10088.7410131721 0.0007924406 after 15 LBFGS steps Proposed step size: 0.0005893833 New energy: -10088.7410140457 LBFGS step = 0.000589383 Function value and RMS = -10088.7410140457 0.0006258527 after 16 LBFGS steps Proposed step size: 0.0029445308 New energy: -10088.7410162659 LBFGS step = 0.002944531 Function value and RMS = -10088.7410162659 0.0006007855 after 17 LBFGS steps Proposed step size: 0.0018652130 New energy: -10088.7410168266 LBFGS step = 0.001865213 Function value and RMS = -10088.7410168266 0.0010238429 after 18 LBFGS steps Proposed step size: 0.0004384480 New energy: -10088.7410177048 LBFGS step = 0.000438448 Function value and RMS = -10088.7410177048 0.0006218170 after 19 LBFGS steps Proposed step size: 0.0015670923 New energy: -10088.7410193393 LBFGS step = 0.001567092 Function value and RMS = -10088.7410193393 0.0004809127 after 20 LBFGS steps Proposed step size: 0.0010834921 New energy: -10088.7410200872 LBFGS step = 0.001083492 Function value and RMS = -10088.7410200872 0.0005301366 after 21 LBFGS steps Proposed step size: 0.0032350805 New energy: -10088.7410216499 LBFGS step = 0.003235080 Function value and RMS = -10088.7410216499 0.0012900266 after 22 LBFGS steps Proposed step size: 0.0019626858 New energy: -10088.7410233878 LBFGS step = 0.001962686 Function value and RMS = -10088.7410233878 0.0005394112 after 23 LBFGS steps Proposed step size: 0.0001131191 New energy: -10088.7410242446 LBFGS step = 0.000113119 Function value and RMS = -10088.7410242446 0.0004334612 after 24 LBFGS steps Proposed step size: 0.0011244471 New energy: -10088.7410254423 LBFGS step = 0.001124447 Function value and RMS = -10088.7410254423 0.0006387573 after 25 LBFGS steps Proposed step size: 0.0017686251 New energy: -10088.7410264099 LBFGS step = 0.001768625 Function value and RMS = -10088.7410264099 0.0010842331 after 26 LBFGS steps Proposed step size: 0.0010809346 New energy: -10088.7410276262 LBFGS step = 0.001080935 Function value and RMS = -10088.7410276262 0.0006316808 after 27 LBFGS steps Proposed step size: 0.0026113730 New energy: -10088.7410290223 LBFGS step = 0.002611373 Function value and RMS = -10088.7410290223 0.0004865717 after 28 LBFGS steps Proposed step size: 0.0012584728 New energy: -10088.7410298083 LBFGS step = 0.001258473 Function value and RMS = -10088.7410298083 0.0005349891 after 29 LBFGS steps Proposed step size: 0.0050899919 New energy: -10088.7410306595 LBFGS step = 0.005089992 Function value and RMS = -10088.7410306595 0.0016467656 after 30 LBFGS steps Proposed step size: 0.0001247295 New energy: -10088.7410327299 LBFGS step = 0.000124730 Function value and RMS = -10088.7410327299 0.0005111505 after 31 LBFGS steps Proposed step size: 0.0004222603 New energy: -10088.7410333734 LBFGS step = 0.000422260 Function value and RMS = -10088.7410333734 0.0004296225 after 32 LBFGS steps Proposed step size: 0.0006179868 New energy: -10088.7410345133 LBFGS step = 0.000617987 Function value and RMS = -10088.7410345133 0.0005331143 after 33 LBFGS steps Proposed step size: 0.0021660818 New energy: -10088.7410352929 LBFGS step = 0.002166082 Function value and RMS = -10088.7410352929 0.0013827791 after 34 LBFGS steps Proposed step size: 0.0011871526 New energy: -10088.7410366815 LBFGS step = 0.001187153 Function value and RMS = -10088.7410366815 0.0006089754 after 35 LBFGS steps Proposed step size: 0.0018008187 New energy: -10088.7410375262 LBFGS step = 0.001800819 Function value and RMS = -10088.7410375262 0.0004428701 after 36 LBFGS steps Proposed step size: 0.0018911562 New energy: -10088.7410383727 LBFGS step = 0.001891156 Function value and RMS = -10088.7410383727 0.0005388915 after 37 LBFGS steps Proposed step size: 0.0023895784 New energy: -10088.7410397865 LBFGS step = 0.002389578 Function value and RMS = -10088.7410397865 0.0006589905 after 38 LBFGS steps Proposed step size: 0.0050464500 New energy: -10088.7410394661 LBFGS step = 0.005046450 Function value and RMS = -10088.7410394661 0.0018909782 after 39 LBFGS steps Proposed step size: 0.0015984359 New energy: -10088.7410418913 LBFGS step = 0.001598436 Function value and RMS = -10088.7410418913 0.0004739286 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003105860 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004739 Beginning of optimization cycle 58. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.85198 -7.79603 -7.90793 -10088.741045817733 -10088.741045816801 -10088.741041891277 Predicted gradient component = -0.0000004657 Function value and RMS = -7.7960276049 0.0012280927 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0795895024 ,factor on device: 0.0795895024 ,G norm: 0.0795895024 Proposed step size: 0.0079589502 D,D2,D3,E+,E-,E = -7.84732 -7.79549 -7.89916 -10088.741045795381 -10088.741045834497 -10088.741041891277 Predicted gradient component = 0.0000195578 New energy: -7.7954920711 LBFGS step = 0.000633449 Function value and RMS = -7.7954920711 0.0316108089 after 1 LBFGS steps Eigenvalue % change = 0.006869788 Proposed step size: 0.000599859 D,D2,D3,E+,E-,E = -7.82032 -7.79603 -7.84460 -10088.741045792587 -10088.741045810282 -10088.741041891277 Predicted gradient component = 0.0000088476 New energy: -7.7960290888 LBFGS step = 0.000599859 Function value and RMS = -7.7960290888 0.0004425764 after 2 LBFGS steps Eigenvalue % change = 0.006888349 Proposed step size: 0.000008106 D,D2,D3,E+,E-,E = -7.82590 -7.79603 -7.85578 -10088.741045789793 -10088.741045818664 -10088.741041891277 Predicted gradient component = 0.0000144355 New energy: -7.7960292734 LBFGS step = 0.000008106 Function value and RMS = -7.7960292734 0.0003424087 after 3 LBFGS steps Eigenvalue % change = 0.000002367 Proposed step size: 0.000034926 D,D2,D3,E+,E-,E = -7.78027 -7.79603 -7.76451 -10088.741045783274 -10088.741045779549 -10088.741041891277 Predicted gradient component = -0.0000018626 New energy: -7.7960295427 LBFGS step = 0.000034926 Function value and RMS = -7.7960295427 0.0004013778 after 4 LBFGS steps Eigenvalue % change = 0.000003455 Proposed step size: 0.000014791 D,D2,D3,E+,E-,E = -7.82032 -7.79603 -7.84460 -10088.741045801900 -10088.741045800969 -10088.741041891277 Predicted gradient component = -0.0000004657 New energy: -7.7960296835 LBFGS step = 0.000014791 Function value and RMS = -7.7960296835 0.0004202019 after 5 LBFGS steps Eigenvalue % change = 0.000001805 Proposed step size: 0.000003697 D,D2,D3,E+,E-,E = -7.81752 -7.79603 -7.83901 -10088.741045786999 -10088.741045813076 -10088.741041891277 Predicted gradient component = 0.0000130385 New energy: -7.7960297346 LBFGS step = 0.000003697 Function value and RMS = -7.7960297346 0.0002158707 after 6 LBFGS steps Eigenvalue % change = 0.000000656 Diagonal inverse Hessian elements = 0.0001763002 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.796030 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.796030 0.000000 0.500000 0.000083 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7410419006 0.0004739286 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0005069240 New energy: -10088.7410424650 LBFGS step = 0.000506924 Function value and RMS = -10088.7410424650 0.0003907486 after 1 LBFGS steps Proposed step size: 0.0003182817 New energy: -10088.7410434019 LBFGS step = 0.000318282 Function value and RMS = -10088.7410434019 0.0005084296 after 2 LBFGS steps Proposed step size: 0.0019192794 New energy: -10088.7410447486 LBFGS step = 0.001919279 Function value and RMS = -10088.7410447486 0.0006547526 after 3 LBFGS steps Proposed step size: 0.0048759502 New energy: -10088.7410450643 LBFGS step = 0.004875950 Function value and RMS = -10088.7410450643 0.0013540776 after 4 LBFGS steps Proposed step size: 0.0003111338 New energy: -10088.7410466727 LBFGS step = 0.000311134 Function value and RMS = -10088.7410466727 0.0004351855 after 5 LBFGS steps Proposed step size: 0.0007467537 New energy: -10088.7410472548 LBFGS step = 0.000746754 Function value and RMS = -10088.7410472548 0.0004151141 after 6 LBFGS steps Proposed step size: 0.0017163544 New energy: -10088.7410481209 LBFGS step = 0.001716354 Function value and RMS = -10088.7410481209 0.0005654226 after 7 LBFGS steps Proposed step size: 0.0022052852 New energy: -10088.7410493279 LBFGS step = 0.002205285 Function value and RMS = -10088.7410493279 0.0009390778 after 8 LBFGS steps Proposed step size: 0.0025106548 New energy: -10088.7410505600 LBFGS step = 0.002510655 Function value and RMS = -10088.7410505600 0.0005706823 after 9 LBFGS steps Proposed step size: 0.0003000730 New energy: -10088.7410513116 LBFGS step = 0.000300073 Function value and RMS = -10088.7410513116 0.0003997080 after 10 LBFGS steps Proposed step size: 0.0004114446 New energy: -10088.7410522681 LBFGS step = 0.000411445 Function value and RMS = -10088.7410522681 0.0005849822 after 11 LBFGS steps Proposed step size: 0.0015428157 New energy: -10088.7410529805 LBFGS step = 0.001542816 Function value and RMS = -10088.7410529805 0.0008237597 after 12 LBFGS steps Proposed step size: 0.0013390107 New energy: -10088.7410539100 LBFGS step = 0.001339011 Function value and RMS = -10088.7410539100 0.0006234480 after 13 LBFGS steps Proposed step size: 0.0035860572 New energy: -10088.7410554439 LBFGS step = 0.003586057 Function value and RMS = -10088.7410554439 0.0006444851 after 14 LBFGS steps Proposed step size: 0.0021532600 New energy: -10088.7410561172 LBFGS step = 0.002153260 Function value and RMS = -10088.7410561172 0.0007698685 after 15 LBFGS steps Proposed step size: 0.0002302809 New energy: -10088.7410567841 LBFGS step = 0.000230281 Function value and RMS = -10088.7410567841 0.0005672960 after 16 LBFGS steps Proposed step size: 0.0012904779 New energy: -10088.7410584092 LBFGS step = 0.001290478 Function value and RMS = -10088.7410584092 0.0004590171 after 17 LBFGS steps Proposed step size: 0.0011490262 New energy: -10088.7410590705 LBFGS step = 0.001149026 Function value and RMS = -10088.7410590705 0.0006368290 after 18 LBFGS steps Proposed step size: 0.0018131814 New energy: -10088.7410601499 LBFGS step = 0.001813181 Function value and RMS = -10088.7410601499 0.0005467208 after 19 LBFGS steps Proposed step size: 0.0028569095 New energy: -10088.7410613317 LBFGS step = 0.002856909 Function value and RMS = -10088.7410613317 0.0010254797 after 20 LBFGS steps Proposed step size: 0.0019995128 New energy: -10088.7410626514 LBFGS step = 0.001999513 Function value and RMS = -10088.7410626514 0.0004683199 after 21 LBFGS steps Proposed step size: 0.0001733173 New energy: -10088.7410633154 LBFGS step = 0.000173317 Function value and RMS = -10088.7410633154 0.0003986221 after 22 LBFGS steps Proposed step size: 0.0003210654 New energy: -10088.7410643054 LBFGS step = 0.000321065 Function value and RMS = -10088.7410643054 0.0006697286 after 23 LBFGS steps Proposed step size: 0.0016391833 New energy: -10088.7410650942 LBFGS step = 0.001639183 Function value and RMS = -10088.7410650942 0.0008315036 after 24 LBFGS steps Proposed step size: 0.0006307900 New energy: -10088.7410658337 LBFGS step = 0.000630790 Function value and RMS = -10088.7410658337 0.0004712255 after 25 LBFGS steps Proposed step size: 0.0018891954 New energy: -10088.7410667622 LBFGS step = 0.001889195 Function value and RMS = -10088.7410667622 0.0004002891 after 26 LBFGS steps Proposed step size: 0.0011539497 New energy: -10088.7410674104 LBFGS step = 0.001153950 Function value and RMS = -10088.7410674104 0.0004658571 after 27 LBFGS steps Proposed step size: 0.0032458120 New energy: -10088.7410676340 LBFGS step = 0.003245812 Function value and RMS = -10088.7410676340 0.0014465896 after 28 LBFGS steps Proposed step size: 0.0002767555 New energy: -10088.7410691362 LBFGS step = 0.000276756 Function value and RMS = -10088.7410691362 0.0003813920 after 29 LBFGS steps Proposed step size: 0.0003019364 New energy: -10088.7410694081 LBFGS step = 0.000301936 Function value and RMS = -10088.7410694081 0.0003295168 after 30 LBFGS steps Proposed step size: 0.0002487499 New energy: -10088.7410701951 LBFGS step = 0.000248750 Function value and RMS = -10088.7410701951 0.0004377867 after 31 LBFGS steps Proposed step size: 0.0015126721 New energy: -10088.7410709932 LBFGS step = 0.001512672 Function value and RMS = -10088.7410709932 0.0008609257 after 32 LBFGS steps Proposed step size: 0.0014451840 New energy: -10088.7410719190 LBFGS step = 0.001445184 Function value and RMS = -10088.7410719190 0.0004911041 after 33 LBFGS steps Proposed step size: 0.0017499586 New energy: -10088.7410726910 LBFGS step = 0.001749959 Function value and RMS = -10088.7410726910 0.0003871480 after 34 LBFGS steps Proposed step size: 0.0020468372 New energy: -10088.7410734789 LBFGS step = 0.002046837 Function value and RMS = -10088.7410734789 0.0005514106 after 35 LBFGS steps Proposed step size: 0.0021560596 New energy: -10088.7410742864 LBFGS step = 0.002156060 Function value and RMS = -10088.7410742864 0.0007557161 after 36 LBFGS steps Proposed step size: 0.0003550584 New energy: -10088.7410750808 LBFGS step = 0.000355058 Function value and RMS = -10088.7410750808 0.0004782504 after 37 LBFGS steps Proposed step size: 0.0003915011 New energy: -10088.7410760894 LBFGS step = 0.000391501 Function value and RMS = -10088.7410760894 0.0004346270 after 38 LBFGS steps Proposed step size: 0.0007220508 New energy: -10088.7410767665 LBFGS step = 0.000722051 Function value and RMS = -10088.7410767665 0.0005556394 after 39 LBFGS steps Proposed step size: 0.0018034130 New energy: -10088.7410777807 LBFGS step = 0.001803413 Function value and RMS = -10088.7410777807 0.0004834052 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0014733226 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004834 Beginning of optimization cycle 59. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78958 -7.79809 -7.78107 -10088.741081701592 -10088.741081649438 -10088.741077780724 Predicted gradient component = -0.0000260770 Function value and RMS = -7.7980923872 0.0055884790 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.3621748328 ,factor on device: 0.3621748328 ,G norm: 0.3621748328 Proposed step size: 0.0362174833 D,D2,D3,E+,E-,E = -7.41426 -7.41691 -7.41161 -10088.741081463173 -10088.741081512533 -10088.741077780724 Predicted gradient component = 0.0000246800 New energy: -7.4169050825 Function increased from -7.7980923872 to -7.4169050825 - reducing step size to 0.0013117061 D,D2,D3,E+,E-,E = -7.76537 -7.79471 -7.73603 -10088.741081664339 -10088.741081662476 -10088.741077780724 Predicted gradient component = -0.0000009313 New energy: -7.7947073881 Function increased from -7.7980923872 to -7.7947073881 - reducing step size to 0.0001311706 D,D2,D3,E+,E-,E = -7.80541 -7.79810 -7.81273 -10088.741081693210 -10088.741081673652 -10088.741077780724 Predicted gradient component = -0.0000097789 New energy: -7.7981012719 LBFGS step = 0.000131171 Function value and RMS = -7.7981012719 0.0037554970 after 1 LBFGS steps Eigenvalue % change = 0.000113934 Proposed step size: 0.000050087 D,D2,D3,E+,E-,E = -7.84639 -7.79811 -7.89468 -10088.741081717424 -10088.741081690416 -10088.741077780724 Predicted gradient component = -0.0000135042 New energy: -7.7981074777 LBFGS step = 0.000050087 Function value and RMS = -7.7981074777 0.0005208436 after 2 LBFGS steps Eigenvalue % change = 0.000079580 Proposed step size: 0.000007619 D,D2,D3,E+,E-,E = -7.80728 -7.79811 -7.81645 -10088.741081713699 -10088.741081655025 -10088.741077780724 Predicted gradient component = -0.0000293367 New energy: -7.7981077150 LBFGS step = 0.000007619 Function value and RMS = -7.7981077150 0.0004101473 after 3 LBFGS steps Eigenvalue % change = 0.000003044 Proposed step size: 0.000035293 D,D2,D3,E+,E-,E = -7.78865 -7.79811 -7.77919 -10088.741081696004 -10088.741081654094 -10088.741077780724 Predicted gradient component = -0.0000209548 New energy: -7.7981082087 LBFGS step = 0.000035293 Function value and RMS = -7.7981082087 0.0004281885 after 4 LBFGS steps Eigenvalue % change = 0.000006330 Proposed step size: 0.000027918 D,D2,D3,E+,E-,E = -7.80169 -7.79811 -7.80527 -10088.741081703454 -10088.741081659682 -10088.741077780724 Predicted gradient component = -0.0000218861 New energy: -7.7981080547 LBFGS step = 0.000027918 Function value and RMS = -7.7981080547 0.0010826385 after 5 LBFGS steps Eigenvalue % change = 0.000001975 Proposed step size: 0.000012010 D,D2,D3,E+,E-,E = -7.83335 -7.79811 -7.86860 -10088.741081711836 -10088.741081682965 -10088.741077780724 Predicted gradient component = -0.0000144355 New energy: -7.7981083770 LBFGS step = 0.000012010 Function value and RMS = -7.7981083770 0.0002793470 after 6 LBFGS steps Eigenvalue % change = 0.000004133 Diagonal inverse Hessian elements = 0.0001520277 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.798108 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.798108 0.000000 0.500000 0.000194 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7410777593 0.0004834052 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0024684732 New energy: -10088.7410785062 LBFGS step = 0.002468473 Function value and RMS = -10088.7410785062 0.0009130046 after 1 LBFGS steps Proposed step size: 0.0011406661 New energy: -10088.7410794683 LBFGS step = 0.001140666 Function value and RMS = -10088.7410794683 0.0004416102 after 2 LBFGS steps Proposed step size: 0.0008065028 New energy: -10088.7410801789 LBFGS step = 0.000806503 Function value and RMS = -10088.7410801789 0.0004118295 after 3 LBFGS steps Proposed step size: 0.0011744202 New energy: -10088.7410809239 LBFGS step = 0.001174420 Function value and RMS = -10088.7410809239 0.0005148073 after 4 LBFGS steps Proposed step size: 0.0024493294 New energy: -10088.7410812322 LBFGS step = 0.002449329 Function value and RMS = -10088.7410812322 0.0012391256 after 5 LBFGS steps Proposed step size: 0.0001099214 New energy: -10088.7410824466 LBFGS step = 0.000109921 Function value and RMS = -10088.7410824466 0.0004466387 after 6 LBFGS steps Proposed step size: 0.0002498484 New energy: -10088.7410830576 LBFGS step = 0.000249848 Function value and RMS = -10088.7410830576 0.0003580348 after 7 LBFGS steps Proposed step size: 0.0008974738 New energy: -10088.7410836546 LBFGS step = 0.000897474 Function value and RMS = -10088.7410836546 0.0004528869 after 8 LBFGS steps Proposed step size: 0.0016722122 New energy: -10088.7410847293 LBFGS step = 0.001672212 Function value and RMS = -10088.7410847293 0.0005875703 after 9 LBFGS steps Proposed step size: 0.0036917246 New energy: -10088.7410853477 LBFGS step = 0.003691725 Function value and RMS = -10088.7410853477 0.0011369194 after 10 LBFGS steps Proposed step size: 0.0001392628 New energy: -10088.7410865258 LBFGS step = 0.000139263 Function value and RMS = -10088.7410865258 0.0003974963 after 11 LBFGS steps Proposed step size: 0.0001314149 New energy: -10088.7410869971 LBFGS step = 0.000131415 Function value and RMS = -10088.7410869971 0.0003982047 after 12 LBFGS steps Proposed step size: 0.0007892127 New energy: -10088.7410877682 LBFGS step = 0.000789213 Function value and RMS = -10088.7410877682 0.0005041857 after 13 LBFGS steps Proposed step size: 0.0019735833 New energy: -10088.7410887135 LBFGS step = 0.001973583 Function value and RMS = -10088.7410887135 0.0009664335 after 14 LBFGS steps Proposed step size: 0.0018949989 New energy: -10088.7410897361 LBFGS step = 0.001894999 Function value and RMS = -10088.7410897361 0.0004783163 after 15 LBFGS steps Proposed step size: 0.0010596354 New energy: -10088.7410904802 LBFGS step = 0.001059635 Function value and RMS = -10088.7410904802 0.0003772977 after 16 LBFGS steps Proposed step size: 0.0015743262 New energy: -10088.7410914255 LBFGS step = 0.001574326 Function value and RMS = -10088.7410914255 0.0005366243 after 17 LBFGS steps Proposed step size: 0.0019632411 New energy: -10088.7410920365 LBFGS step = 0.001963241 Function value and RMS = -10088.7410920365 0.0009239274 after 18 LBFGS steps Proposed step size: 0.0003854318 New energy: -10088.7410928002 LBFGS step = 0.000385432 Function value and RMS = -10088.7410928002 0.0005092831 after 19 LBFGS steps Proposed step size: 0.0007379171 New energy: -10088.7410936905 LBFGS step = 0.000737917 Function value and RMS = -10088.7410936905 0.0004091245 after 20 LBFGS steps Proposed step size: 0.0007416463 New energy: -10088.7410942912 LBFGS step = 0.000741646 Function value and RMS = -10088.7410942912 0.0004737337 after 21 LBFGS steps Proposed step size: 0.0021599123 New energy: -10088.7410953231 LBFGS step = 0.002159912 Function value and RMS = -10088.7410953231 0.0008933489 after 22 LBFGS steps Proposed step size: 0.0022421268 New energy: -10088.7410965199 LBFGS step = 0.002242127 Function value and RMS = -10088.7410965199 0.0005420800 after 23 LBFGS steps Proposed step size: 0.0004449395 New energy: -10088.7410972305 LBFGS step = 0.000444939 Function value and RMS = -10088.7410972305 0.0003976253 after 24 LBFGS steps Proposed step size: 0.0011070223 New energy: -10088.7410982950 LBFGS step = 0.001107022 Function value and RMS = -10088.7410982950 0.0005905240 after 25 LBFGS steps Proposed step size: 0.0015090827 New energy: -10088.7410988258 LBFGS step = 0.001509083 Function value and RMS = -10088.7410988258 0.0008581727 after 26 LBFGS steps Proposed step size: 0.0004771926 New energy: -10088.7410995504 LBFGS step = 0.000477193 Function value and RMS = -10088.7410995504 0.0005351366 after 27 LBFGS steps Proposed step size: 0.0017420848 New energy: -10088.7411007304 LBFGS step = 0.001742085 Function value and RMS = -10088.7411007304 0.0004167021 after 28 LBFGS steps Proposed step size: 0.0009195873 New energy: -10088.7411013357 LBFGS step = 0.000919587 Function value and RMS = -10088.7411013357 0.0004592676 after 29 LBFGS steps Proposed step size: 0.0038281837 New energy: -10088.7411018545 LBFGS step = 0.003828184 Function value and RMS = -10088.7411018545 0.0013641158 after 30 LBFGS steps Proposed step size: 0.0001091601 New energy: -10088.7411032505 LBFGS step = 0.000109160 Function value and RMS = -10088.7411032505 0.0004096014 after 31 LBFGS steps Proposed step size: 0.0002578502 New energy: -10088.7411036715 LBFGS step = 0.000257850 Function value and RMS = -10088.7411036715 0.0003687584 after 32 LBFGS steps Proposed step size: 0.0005127673 New energy: -10088.7411045656 LBFGS step = 0.000512767 Function value and RMS = -10088.7411045656 0.0004791066 after 33 LBFGS steps Proposed step size: 0.0021436040 New energy: -10088.7411048617 LBFGS step = 0.002143604 Function value and RMS = -10088.7411048617 0.0014029899 after 34 LBFGS steps Proposed step size: 0.0003860354 New energy: -10088.7411061525 LBFGS step = 0.000386035 Function value and RMS = -10088.7411061525 0.0005023774 after 35 LBFGS steps Proposed step size: 0.0009511173 New energy: -10088.7411067020 LBFGS step = 0.000951117 Function value and RMS = -10088.7411067020 0.0003600148 after 36 LBFGS steps Proposed step size: 0.0015336738 New energy: -10088.7411074135 LBFGS step = 0.001533674 Function value and RMS = -10088.7411074135 0.0004553604 after 37 LBFGS steps Proposed step size: 0.0017524665 New energy: -10088.7411084538 LBFGS step = 0.001752467 Function value and RMS = -10088.7411084538 0.0005133703 after 38 LBFGS steps Proposed step size: 0.0041443844 New energy: -10088.7411071695 LBFGS step = 0.004144384 Function value and RMS = -10088.7411071695 0.0021544945 after 39 LBFGS steps Proposed step size: 0.0013845972 New energy: -10088.7411099738 LBFGS step = 0.001384597 Function value and RMS = -10088.7411099738 0.0004069779 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003050693 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004070 Beginning of optimization cycle 60. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.92835 -7.79624 -8.06046 -10088.741113904864 -10088.741113970987 -10088.741109973751 Predicted gradient component = 0.0000330620 Function value and RMS = -7.7962412425 0.0051937123 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.3365910261 ,factor on device: 0.3365910261 ,G norm: 0.3365910261 Proposed step size: 0.0336591026 D,D2,D3,E+,E-,E = -7.62567 -7.51173 -7.73961 -10088.741113747470 -10088.741113825701 -10088.741109973751 Predicted gradient component = 0.0000391155 New energy: -7.5117308651 Function increased from -7.7962412425 to -7.5117308651 - reducing step size to 0.0011329352 D,D2,D3,E+,E-,E = -7.93859 -7.79374 -8.08345 -10088.741113910452 -10088.741113975644 -10088.741109973751 Predicted gradient component = 0.0000325963 New energy: -7.7937389781 Function increased from -7.7962412425 to -7.7937389781 - reducing step size to 0.0001132935 D,D2,D3,E+,E-,E = -7.93766 -7.79625 -8.07907 -10088.741113897413 -10088.741113987751 -10088.741109973751 Predicted gradient component = 0.0000451691 New energy: -7.7962505075 LBFGS step = 0.000113294 Function value and RMS = -7.7962505075 0.0029192053 after 1 LBFGS steps Eigenvalue % change = 0.000118839 Proposed step size: 0.000038341 D,D2,D3,E+,E-,E = -7.92369 -7.79625 -8.05113 -10088.741113892756 -10088.741113978438 -10088.741109973751 Predicted gradient component = 0.0000428408 New energy: -7.7962542553 LBFGS step = 0.000038341 Function value and RMS = -7.7962542553 0.0005119466 after 2 LBFGS steps Eigenvalue % change = 0.000048072 Proposed step size: 0.000007690 D,D2,D3,E+,E-,E = -7.94884 -7.79625 -8.10142 -10088.741113901138 -10088.741113995202 -10088.741109973751 Predicted gradient component = 0.0000470318 New energy: -7.7962544796 LBFGS step = 0.000007690 Function value and RMS = -7.7962544796 0.0004217064 after 3 LBFGS steps Eigenvalue % change = 0.000002877 Proposed step size: 0.000041186 D,D2,D3,E+,E-,E = -7.91904 -7.79626 -8.04182 -10088.741113889031 -10088.741113977507 -10088.741109973751 Predicted gradient component = 0.0000442378 New energy: -7.7962551125 LBFGS step = 0.000041186 Function value and RMS = -7.7962551125 0.0005112513 after 4 LBFGS steps Eigenvalue % change = 0.000008118 Proposed step size: 0.000036008 D,D2,D3,E+,E-,E = -7.91624 -7.79626 -8.03623 -10088.741113887168 -10088.741113976575 -10088.741109973751 Predicted gradient component = 0.0000447035 New energy: -7.7962550723 LBFGS step = 0.000036008 Function value and RMS = -7.7962550723 0.0011553890 after 5 LBFGS steps Eigenvalue % change = 0.000000516 Proposed step size: 0.000011371 D,D2,D3,E+,E-,E = -7.90134 -7.79626 -8.00643 -10088.741113881581 -10088.741113967262 -10088.741109973751 Predicted gradient component = 0.0000428408 New energy: -7.7962554255 LBFGS step = 0.000011371 Function value and RMS = -7.7962554255 0.0003700297 after 6 LBFGS steps Eigenvalue % change = 0.000004530 Proposed step size: 0.000007154 D,D2,D3,E+,E-,E = -7.92556 -7.79626 -8.05485 -10088.741113880649 -10088.741113992408 -10088.741109973751 Predicted gradient component = 0.0000558794 New energy: -7.7962555518 LBFGS step = 0.000007154 Function value and RMS = -7.7962555518 0.0002550449 after 7 LBFGS steps Eigenvalue % change = 0.000001620 Diagonal inverse Hessian elements = 0.0002050852 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.796256 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.796256 0.000000 0.500000 0.000147 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7411099682 0.0004069779 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0002939952 New energy: -10088.7411103845 LBFGS step = 0.000293995 Function value and RMS = -10088.7411103845 0.0003217561 after 1 LBFGS steps Proposed step size: 0.0003234473 New energy: -10088.7411112990 LBFGS step = 0.000323447 Function value and RMS = -10088.7411112990 0.0004224801 after 2 LBFGS steps Proposed step size: 0.0013253484 New energy: -10088.7411121475 LBFGS step = 0.001325348 Function value and RMS = -10088.7411121475 0.0005953123 after 3 LBFGS steps Proposed step size: 0.0034987812 New energy: -10088.7411129437 LBFGS step = 0.003498781 Function value and RMS = -10088.7411129437 0.0009447946 after 4 LBFGS steps Proposed step size: 0.0007066548 New energy: -10088.7411139747 LBFGS step = 0.000706655 Function value and RMS = -10088.7411139747 0.0004167325 after 5 LBFGS steps Proposed step size: 0.0008789340 New energy: -10088.7411146620 LBFGS step = 0.000878934 Function value and RMS = -10088.7411146620 0.0004552474 after 6 LBFGS steps Proposed step size: 0.0012968650 New energy: -10088.7411154378 LBFGS step = 0.001296865 Function value and RMS = -10088.7411154378 0.0005533178 after 7 LBFGS steps Proposed step size: 0.0023741187 New energy: -10088.7411159314 LBFGS step = 0.002374119 Function value and RMS = -10088.7411159314 0.0014033156 after 8 LBFGS steps Proposed step size: 0.0007145482 New energy: -10088.7411173359 LBFGS step = 0.000714548 Function value and RMS = -10088.7411173359 0.0004861354 after 9 LBFGS steps Proposed step size: 0.0002499873 New energy: -10088.7411178825 LBFGS step = 0.000249987 Function value and RMS = -10088.7411178825 0.0003481476 after 10 LBFGS steps Proposed step size: 0.0007109211 New energy: -10088.7411184879 LBFGS step = 0.000710921 Function value and RMS = -10088.7411184879 0.0004631206 after 11 LBFGS steps Proposed step size: 0.0014627906 New energy: -10088.7411193093 LBFGS step = 0.001462791 Function value and RMS = -10088.7411193093 0.0005496889 after 12 LBFGS steps Proposed step size: 0.0033333397 New energy: -10088.7411192572 LBFGS step = 0.003333340 Function value and RMS = -10088.7411192572 0.0014947356 after 13 LBFGS steps Proposed step size: 0.0000697919 New energy: -10088.7411208414 LBFGS step = 0.000069792 Function value and RMS = -10088.7411208414 0.0003816295 after 14 LBFGS steps Proposed step size: 0.0001388466 New energy: -10088.7411211282 LBFGS step = 0.000138847 Function value and RMS = -10088.7411211282 0.0003173338 after 15 LBFGS steps Proposed step size: 0.0007841244 New energy: -10088.7411218369 LBFGS step = 0.000784124 Function value and RMS = -10088.7411218369 0.0004294731 after 16 LBFGS steps Proposed step size: 0.0012668394 New energy: -10088.7411226444 LBFGS step = 0.001266839 Function value and RMS = -10088.7411226444 0.0005995115 after 17 LBFGS steps Proposed step size: 0.0027254297 New energy: -10088.7411233159 LBFGS step = 0.002725430 Function value and RMS = -10088.7411233159 0.0008809696 after 18 LBFGS steps Proposed step size: 0.0002111879 New energy: -10088.7411242034 LBFGS step = 0.000211188 Function value and RMS = -10088.7411242034 0.0003724770 after 19 LBFGS steps Proposed step size: 0.0003304452 New energy: -10088.7411248460 LBFGS step = 0.000330445 Function value and RMS = -10088.7411248460 0.0004071297 after 20 LBFGS steps Proposed step size: 0.0007716467 New energy: -10088.7411253871 LBFGS step = 0.000771647 Function value and RMS = -10088.7411253871 0.0004899271 after 21 LBFGS steps Proposed step size: 0.0021610805 New energy: -10088.7411262775 LBFGS step = 0.002161080 Function value and RMS = -10088.7411262775 0.0009947605 after 22 LBFGS steps Proposed step size: 0.0020007143 New energy: -10088.7411274584 LBFGS step = 0.002000714 Function value and RMS = -10088.7411274584 0.0004894213 after 23 LBFGS steps Proposed step size: 0.0009875063 New energy: -10088.7411283199 LBFGS step = 0.000987506 Function value and RMS = -10088.7411283199 0.0004037120 after 24 LBFGS steps Proposed step size: 0.0016681394 New energy: -10088.7411293499 LBFGS step = 0.001668139 Function value and RMS = -10088.7411293499 0.0005819707 after 25 LBFGS steps Proposed step size: 0.0020880540 New energy: -10088.7411298715 LBFGS step = 0.002088054 Function value and RMS = -10088.7411298715 0.0009860106 after 26 LBFGS steps Proposed step size: 0.0004177248 New energy: -10088.7411307916 LBFGS step = 0.000417725 Function value and RMS = -10088.7411307916 0.0005248075 after 27 LBFGS steps Proposed step size: 0.0009321615 New energy: -10088.7411318002 LBFGS step = 0.000932162 Function value and RMS = -10088.7411318002 0.0004176893 after 28 LBFGS steps Proposed step size: 0.0008825396 New energy: -10088.7411324047 LBFGS step = 0.000882540 Function value and RMS = -10088.7411324047 0.0004854201 after 29 LBFGS steps Proposed step size: 0.0022128593 New energy: -10088.7411334701 LBFGS step = 0.002212859 Function value and RMS = -10088.7411334701 0.0009267621 after 30 LBFGS steps Proposed step size: 0.0020800239 New energy: -10088.7411345700 LBFGS step = 0.002080024 Function value and RMS = -10088.7411345700 0.0004860221 after 31 LBFGS steps Proposed step size: 0.0003686749 New energy: -10088.7411351372 LBFGS step = 0.000368675 Function value and RMS = -10088.7411351372 0.0003840435 after 32 LBFGS steps Proposed step size: 0.0010774226 New energy: -10088.7411363088 LBFGS step = 0.001077423 Function value and RMS = -10088.7411363088 0.0005733475 after 33 LBFGS steps Proposed step size: 0.0016721387 New energy: -10088.7411367372 LBFGS step = 0.001672139 Function value and RMS = -10088.7411367372 0.0010315074 after 34 LBFGS steps Proposed step size: 0.0003439972 New energy: -10088.7411376862 LBFGS step = 0.000343997 Function value and RMS = -10088.7411376862 0.0005346975 after 35 LBFGS steps Proposed step size: 0.0011544093 New energy: -10088.7411385784 LBFGS step = 0.001154409 Function value and RMS = -10088.7411385784 0.0004190110 after 36 LBFGS steps Proposed step size: 0.0011684405 New energy: -10088.7411392098 LBFGS step = 0.001168440 Function value and RMS = -10088.7411392098 0.0004908180 after 37 LBFGS steps Proposed step size: 0.0023115455 New energy: -10088.7411406962 LBFGS step = 0.002311546 Function value and RMS = -10088.7411406962 0.0005893221 after 38 LBFGS steps Proposed step size: 0.0047976712 New energy: -10088.7411379311 LBFGS step = 0.004797671 Function value and RMS = -10088.7411379311 0.0026656083 after 39 LBFGS steps Proposed step size: 0.0016772011 New energy: -10088.7411423996 LBFGS step = 0.001677201 Function value and RMS = -10088.7411423996 0.0004224584 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003100210 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004225 Beginning of optimization cycle 61. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.86036 -7.79744 -7.92329 -10088.741146340035 -10088.741146319546 -10088.741142399609 Predicted gradient component = -0.0000102445 Function value and RMS = -7.7974397545 0.0062755445 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.4067017657 ,factor on device: 0.4067017657 ,G norm: 0.4067017657 Proposed step size: 0.0406701766 D,D2,D3,E+,E-,E = -7.29691 -7.18767 -7.40616 -10088.741146055050 -10088.741146041080 -10088.741142399609 Predicted gradient component = -0.0000069849 New energy: -7.1876678720 Function increased from -7.7974397545 to -7.1876678720 - reducing step size to 0.0016540633 D,D2,D3,E+,E-,E = -7.77747 -7.79195 -7.76300 -10088.741146320477 -10088.741146256216 -10088.741142399609 Predicted gradient component = -0.0000321306 New energy: -7.7919458005 Function increased from -7.7974397545 to -7.7919458005 - reducing step size to 0.0001654063 D,D2,D3,E+,E-,E = -7.85384 -7.79745 -7.91024 -10088.741146339104 -10088.741146313958 -10088.741142399609 Predicted gradient component = -0.0000125729 New energy: -7.7974453414 LBFGS step = 0.000165406 Function value and RMS = -7.7974453414 0.0054801281 after 1 LBFGS steps Eigenvalue % change = 0.000071651 Proposed step size: 0.000074467 D,D2,D3,E+,E-,E = -7.84080 -7.79746 -7.88415 -10088.741146321408 -10088.741146318614 -10088.741142399609 Predicted gradient component = -0.0000013970 New energy: -7.7974586432 LBFGS step = 0.000074467 Function value and RMS = -7.7974586432 0.0005572687 after 2 LBFGS steps Eigenvalue % change = 0.000170591 Proposed step size: 0.000007946 D,D2,D3,E+,E-,E = -7.82218 -7.79746 -7.84690 -10088.741146302782 -10088.741146318614 -10088.741142399609 Predicted gradient component = 0.0000079162 New energy: -7.7974589095 LBFGS step = 0.000007946 Function value and RMS = -7.7974589095 0.0004657551 after 3 LBFGS steps Eigenvalue % change = 0.000003415 Proposed step size: 0.000054746 D,D2,D3,E+,E-,E = -7.86223 -7.79746 -7.92699 -10088.741146341898 -10088.741146319546 -10088.741142399609 Predicted gradient component = -0.0000111759 New energy: -7.7974597993 LBFGS step = 0.000054746 Function value and RMS = -7.7974597993 0.0006009155 after 4 LBFGS steps Eigenvalue % change = 0.000011412 Proposed step size: 0.000051080 D,D2,D3,E+,E-,E = -7.89575 -7.79746 -7.99405 -10088.741146381944 -10088.741146313027 -10088.741142399609 Predicted gradient component = -0.0000344589 New energy: -7.7974596765 LBFGS step = 0.000051080 Function value and RMS = -7.7974596765 0.0015448067 after 5 LBFGS steps Eigenvalue % change = 0.000001575 Proposed step size: 0.000015270 D,D2,D3,E+,E-,E = -7.87526 -7.79746 -7.95307 -10088.741146351211 -10088.741146323271 -10088.741142399609 Predicted gradient component = -0.0000139698 New energy: -7.7974603374 LBFGS step = 0.000015270 Function value and RMS = -7.7974603374 0.0005000122 after 6 LBFGS steps Eigenvalue % change = 0.000008476 Proposed step size: 0.000010729 D,D2,D3,E+,E-,E = -7.85943 -7.79746 -7.92140 -10088.741146339104 -10088.741146319546 -10088.741142399609 Predicted gradient component = -0.0000097789 New energy: -7.7974605361 LBFGS step = 0.000010729 Function value and RMS = -7.7974605361 0.0003409361 after 7 LBFGS steps Eigenvalue % change = 0.000002549 Proposed step size: 0.000044127 D,D2,D3,E+,E-,E = -7.86409 -7.79746 -7.93071 -10088.741146352142 -10088.741146311164 -10088.741142399609 Predicted gradient component = -0.0000204891 New energy: -7.7974609468 LBFGS step = 0.000044127 Function value and RMS = -7.7974609468 0.0004857115 after 8 LBFGS steps Eigenvalue % change = 0.000005267 Proposed step size: 0.000044782 D,D2,D3,E+,E-,E = -7.84546 -7.79746 -7.89346 -10088.741146309301 -10088.741146335378 -10088.741142399609 Predicted gradient component = 0.0000130385 New energy: -7.7974613346 LBFGS step = 0.000044782 Function value and RMS = -7.7974613346 0.0004639089 after 9 LBFGS steps Eigenvalue % change = 0.000004973 Proposed step size: 0.000081016 D,D2,D3,E+,E-,E = -7.89575 -7.79746 -7.99404 -10088.741146354936 -10088.741146340035 -10088.741142399609 Predicted gradient component = -0.0000074506 New energy: -7.7974614669 LBFGS step = 0.000081016 Function value and RMS = -7.7974614669 0.0007403025 after 10 LBFGS steps Eigenvalue % change = 0.000001697 Proposed step size: 0.000023657 D,D2,D3,E+,E-,E = -7.84546 -7.79746 -7.89346 -10088.741146346554 -10088.741146298125 -10088.741142399609 Predicted gradient component = -0.0000242144 New energy: -7.7974615414 LBFGS step = 0.000023657 Function value and RMS = -7.7974615414 0.0007562385 after 11 LBFGS steps Eigenvalue % change = 0.000000955 Proposed step size: 0.000024557 D,D2,D3,E+,E-,E = -7.90320 -7.79746 -8.00894 -10088.741146354936 -10088.741146347485 -10088.741142399609 Predicted gradient component = -0.0000037253 New energy: -7.7974617611 LBFGS step = 0.000024557 Function value and RMS = -7.7974617611 0.0001614393 after 12 LBFGS steps Eigenvalue % change = 0.000002818 Diagonal inverse Hessian elements = 0.0001830786 Reason for termination: Convergence achieved Smallest eigenvalue converged in 12 steps value is -7.797462 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000002 -7.797462 0.000000 0.500000 0.000135 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7411423717 0.0004224584 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001055413 New energy: -10088.7411428085 LBFGS step = 0.000105541 Function value and RMS = -10088.7411428085 0.0003432855 after 1 LBFGS steps Proposed step size: 0.0007140667 New energy: -10088.7411438515 LBFGS step = 0.000714067 Function value and RMS = -10088.7411438515 0.0004347912 after 2 LBFGS steps Proposed step size: 0.0015813026 New energy: -10088.7411447903 LBFGS step = 0.001581303 Function value and RMS = -10088.7411447903 0.0006973891 after 3 LBFGS steps Proposed step size: 0.0023563762 New energy: -10088.7411458250 LBFGS step = 0.002356376 Function value and RMS = -10088.7411458250 0.0005262551 after 4 LBFGS steps Proposed step size: 0.0010857169 New energy: -10088.7411466558 LBFGS step = 0.001085717 Function value and RMS = -10088.7411466558 0.0004011013 after 5 LBFGS steps Proposed step size: 0.0018055931 New energy: -10088.7411475498 LBFGS step = 0.001805593 Function value and RMS = -10088.7411475498 0.0005465202 after 6 LBFGS steps Proposed step size: 0.0006180224 New energy: -10088.7411482222 LBFGS step = 0.000618022 Function value and RMS = -10088.7411482222 0.0005220015 after 7 LBFGS steps Proposed step size: 0.0007964963 New energy: -10088.7411490539 LBFGS step = 0.000796496 Function value and RMS = -10088.7411490539 0.0004772346 after 8 LBFGS steps Proposed step size: 0.0017687453 New energy: -10088.7411497654 LBFGS step = 0.001768745 Function value and RMS = -10088.7411497654 0.0009665692 after 9 LBFGS steps Proposed step size: 0.0006856234 New energy: -10088.7411506930 LBFGS step = 0.000685623 Function value and RMS = -10088.7411506930 0.0004717820 after 10 LBFGS steps Proposed step size: 0.0004502326 New energy: -10088.7411512211 LBFGS step = 0.000450233 Function value and RMS = -10088.7411512211 0.0004374613 after 11 LBFGS steps Proposed step size: 0.0016191132 New energy: -10088.7411521627 LBFGS step = 0.001619113 Function value and RMS = -10088.7411521627 0.0005060645 after 12 LBFGS steps Proposed step size: 0.0017263639 New energy: -10088.7411529105 LBFGS step = 0.001726364 Function value and RMS = -10088.7411529105 0.0008781714 after 13 LBFGS steps Proposed step size: 0.0013105017 New energy: -10088.7411537953 LBFGS step = 0.001310502 Function value and RMS = -10088.7411537953 0.0004934317 after 14 LBFGS steps Proposed step size: 0.0013297844 New energy: -10088.7411546530 LBFGS step = 0.001329784 Function value and RMS = -10088.7411546530 0.0003934789 after 15 LBFGS steps Proposed step size: 0.0009642250 New energy: -10088.7411553022 LBFGS step = 0.000964225 Function value and RMS = -10088.7411553022 0.0005099388 after 16 LBFGS steps Proposed step size: 0.0015903592 New energy: -10088.7411560398 LBFGS step = 0.001590359 Function value and RMS = -10088.7411560398 0.0006938739 after 17 LBFGS steps Proposed step size: 0.0006339527 New energy: -10088.7411567401 LBFGS step = 0.000633953 Function value and RMS = -10088.7411567401 0.0004115173 after 18 LBFGS steps Proposed step size: 0.0007423016 New energy: -10088.7411575373 LBFGS step = 0.000742302 Function value and RMS = -10088.7411575373 0.0004043479 after 19 LBFGS steps Proposed step size: 0.0008957126 New energy: -10088.7411580719 LBFGS step = 0.000895713 Function value and RMS = -10088.7411580719 0.0005467416 after 20 LBFGS steps Proposed step size: 0.0014050087 New energy: -10088.7411588188 LBFGS step = 0.001405009 Function value and RMS = -10088.7411588188 0.0004662999 after 21 LBFGS steps Proposed step size: 0.0014737327 New energy: -10088.7411597306 LBFGS step = 0.001473733 Function value and RMS = -10088.7411597306 0.0004398340 after 22 LBFGS steps Proposed step size: 0.0019529684 New energy: -10088.7411604766 LBFGS step = 0.001952968 Function value and RMS = -10088.7411604766 0.0006826480 after 23 LBFGS steps Proposed step size: 0.0004707185 New energy: -10088.7411611825 LBFGS step = 0.000470718 Function value and RMS = -10088.7411611825 0.0004567618 after 24 LBFGS steps Proposed step size: 0.0002731940 New energy: -10088.7411617767 LBFGS step = 0.000273194 Function value and RMS = -10088.7411617767 0.0004298863 after 25 LBFGS steps Proposed step size: 0.0010397421 New energy: -10088.7411626400 LBFGS step = 0.001039742 Function value and RMS = -10088.7411626400 0.0005693690 after 26 LBFGS steps Proposed step size: 0.0019015894 New energy: -10088.7411633478 LBFGS step = 0.001901589 Function value and RMS = -10088.7411633478 0.0007710142 after 27 LBFGS steps Proposed step size: 0.0009191866 New energy: -10088.7411639914 LBFGS step = 0.000919187 Function value and RMS = -10088.7411639914 0.0004350003 after 28 LBFGS steps Proposed step size: 0.0013040862 New energy: -10088.7411646750 LBFGS step = 0.001304086 Function value and RMS = -10088.7411646750 0.0003984421 after 29 LBFGS steps Proposed step size: 0.0010662812 New energy: -10088.7411652310 LBFGS step = 0.001066281 Function value and RMS = -10088.7411652310 0.0004830707 after 30 LBFGS steps Proposed step size: 0.0022480378 New energy: -10088.7411659760 LBFGS step = 0.002248038 Function value and RMS = -10088.7411659760 0.0009768109 after 31 LBFGS steps Proposed step size: 0.0006312711 New energy: -10088.7411668682 LBFGS step = 0.000631271 Function value and RMS = -10088.7411668682 0.0004471310 after 32 LBFGS steps Proposed step size: 0.0000698961 New energy: -10088.7411674522 LBFGS step = 0.000069896 Function value and RMS = -10088.7411674522 0.0003897931 after 33 LBFGS steps Proposed step size: 0.0005711685 New energy: -10088.7411682028 LBFGS step = 0.000571169 Function value and RMS = -10088.7411682028 0.0004907223 after 34 LBFGS steps Proposed step size: 0.0016399542 New energy: -10088.7411689395 LBFGS step = 0.001639954 Function value and RMS = -10088.7411689395 0.0008748640 after 35 LBFGS steps Proposed step size: 0.0012640993 New energy: -10088.7411698913 LBFGS step = 0.001264099 Function value and RMS = -10088.7411698913 0.0004741007 after 36 LBFGS steps Proposed step size: 0.0014365164 New energy: -10088.7411704836 LBFGS step = 0.001436516 Function value and RMS = -10088.7411704836 0.0003718014 after 37 LBFGS steps Proposed step size: 0.0013297470 New energy: -10088.7411711970 LBFGS step = 0.001329747 Function value and RMS = -10088.7411711970 0.0004865040 after 38 LBFGS steps Proposed step size: 0.0019997575 New energy: -10088.7411719356 LBFGS step = 0.001999758 Function value and RMS = -10088.7411719356 0.0007476279 after 39 LBFGS steps Proposed step size: 0.0009649129 New energy: -10088.7411728613 LBFGS step = 0.000964913 Function value and RMS = -10088.7411728613 0.0004783421 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005618040 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004783 Beginning of optimization cycle 62. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.72811 -7.79738 -7.65884 -10088.741176743992 -10088.741176706739 -10088.741172861308 Predicted gradient component = -0.0000186265 Function value and RMS = -7.7973848076 0.0013154168 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0852487551 ,factor on device: 0.0852487551 ,G norm: 0.0852487551 Proposed step size: 0.0085248755 D,D2,D3,E+,E-,E = -7.79238 -7.79686 -7.78789 -10088.741176778451 -10088.741176736541 -10088.741172861308 Predicted gradient component = -0.0000209548 New energy: -7.7968602068 LBFGS step = 0.000726735 Function value and RMS = -7.7968602068 0.0285232696 after 1 LBFGS steps Eigenvalue % change = 0.006728359 Proposed step size: 0.000677339 D,D2,D3,E+,E-,E = -7.71321 -7.79739 -7.62904 -10088.741176721640 -10088.741176714189 -10088.741172861308 Predicted gradient component = -0.0000037253 New energy: -7.7973870724 LBFGS step = 0.000677339 Function value and RMS = -7.7973870724 0.0004935947 after 2 LBFGS steps Eigenvalue % change = 0.006756951 Proposed step size: 0.000010439 D,D2,D3,E+,E-,E = -7.71973 -7.79739 -7.64208 -10088.741176724434 -10088.741176717915 -10088.741172861308 Predicted gradient component = -0.0000032596 New energy: -7.7973872746 LBFGS step = 0.000010439 Function value and RMS = -7.7973872746 0.0004006798 after 3 LBFGS steps Eigenvalue % change = 0.000002593 Proposed step size: 0.000014026 D,D2,D3,E+,E-,E = -7.72998 -7.79739 -7.66257 -10088.741176735610 -10088.741176716983 -10088.741172861308 Predicted gradient component = -0.0000093132 New energy: -7.7973874795 LBFGS step = 0.000014026 Function value and RMS = -7.7973874795 0.0002919176 after 4 LBFGS steps Eigenvalue % change = 0.000002628 Diagonal inverse Hessian elements = 0.0007949559 Reason for termination: Convergence achieved Smallest eigenvalue converged in 4 steps value is -7.797387 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797387 0.000000 0.500000 0.000227 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7411728548 0.0004783421 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0005790448 New energy: -10088.7411735356 LBFGS step = 0.000579045 Function value and RMS = -10088.7411735356 0.0004117112 after 1 LBFGS steps Proposed step size: 0.0005413275 New energy: -10088.7411741894 LBFGS step = 0.000541328 Function value and RMS = -10088.7411741894 0.0005509868 after 2 LBFGS steps Proposed step size: 0.0008591369 New energy: -10088.7411749344 LBFGS step = 0.000859137 Function value and RMS = -10088.7411749344 0.0004759286 after 3 LBFGS steps Proposed step size: 0.0016062920 New energy: -10088.7411756711 LBFGS step = 0.001606292 Function value and RMS = -10088.7411756711 0.0004655535 after 4 LBFGS steps Proposed step size: 0.0019325023 New energy: -10088.7411763994 LBFGS step = 0.001932502 Function value and RMS = -10088.7411763994 0.0006360220 after 5 LBFGS steps Proposed step size: 0.0005216194 New energy: -10088.7411769023 LBFGS step = 0.000521619 Function value and RMS = -10088.7411769023 0.0004273535 after 6 LBFGS steps Proposed step size: 0.0007392543 New energy: -10088.7411776762 LBFGS step = 0.000739254 Function value and RMS = -10088.7411776762 0.0004274080 after 7 LBFGS steps Proposed step size: 0.0008789532 New energy: -10088.7411783729 LBFGS step = 0.000878953 Function value and RMS = -10088.7411783729 0.0005236301 after 8 LBFGS steps Proposed step size: 0.0016784219 New energy: -10088.7411790742 LBFGS step = 0.001678422 Function value and RMS = -10088.7411790742 0.0006585679 after 9 LBFGS steps Proposed step size: 0.0005884364 New energy: -10088.7411798360 LBFGS step = 0.000588436 Function value and RMS = -10088.7411798360 0.0003817164 after 10 LBFGS steps Proposed step size: 0.0005987883 New energy: -10088.7411802998 LBFGS step = 0.000598788 Function value and RMS = -10088.7411802998 0.0003855937 after 11 LBFGS steps Proposed step size: 0.0009309369 New energy: -10088.7411807748 LBFGS step = 0.000930937 Function value and RMS = -10088.7411807748 0.0004781550 after 12 LBFGS steps Proposed step size: 0.0018465195 New energy: -10088.7411813531 LBFGS step = 0.001846520 Function value and RMS = -10088.7411813531 0.0007262668 after 13 LBFGS steps Proposed step size: 0.0005034644 New energy: -10088.7411819920 LBFGS step = 0.000503464 Function value and RMS = -10088.7411819920 0.0003682325 after 14 LBFGS steps Proposed step size: 0.0005436156 New energy: -10088.7411826421 LBFGS step = 0.000543616 Function value and RMS = -10088.7411826421 0.0003779231 after 15 LBFGS steps Proposed step size: 0.0007415496 New energy: -10088.7411829978 LBFGS step = 0.000741550 Function value and RMS = -10088.7411829978 0.0004464627 after 16 LBFGS steps Proposed step size: 0.0019866506 New energy: -10088.7411835250 LBFGS step = 0.001986651 Function value and RMS = -10088.7411835250 0.0011407327 after 17 LBFGS steps Proposed step size: 0.0005679770 New energy: -10088.7411844898 LBFGS step = 0.000567977 Function value and RMS = -10088.7411844898 0.0004158501 after 18 LBFGS steps Proposed step size: 0.0004269495 New energy: -10088.7411848484 LBFGS step = 0.000426949 Function value and RMS = -10088.7411848484 0.0003263573 after 19 LBFGS steps Proposed step size: 0.0009258773 New energy: -10088.7411854137 LBFGS step = 0.000925877 Function value and RMS = -10088.7411854137 0.0004126883 after 20 LBFGS steps Proposed step size: 0.0013361939 New energy: -10088.7411862006 LBFGS step = 0.001336194 Function value and RMS = -10088.7411862006 0.0004785462 after 21 LBFGS steps Proposed step size: 0.0034082077 New energy: -10088.7411861978 LBFGS step = 0.003408208 Function value and RMS = -10088.7411861978 0.0013023582 after 22 LBFGS steps Proposed step size: 0.0005458679 New energy: -10088.7411875362 LBFGS step = 0.000545868 Function value and RMS = -10088.7411875362 0.0003402811 after 23 LBFGS steps Proposed step size: 0.0000830358 New energy: -10088.7411878416 LBFGS step = 0.000083036 Function value and RMS = -10088.7411878416 0.0003154291 after 24 LBFGS steps Proposed step size: 0.0006111407 New energy: -10088.7411885196 LBFGS step = 0.000611141 Function value and RMS = -10088.7411885196 0.0004169798 after 25 LBFGS steps Proposed step size: 0.0014972373 New energy: -10088.7411889359 LBFGS step = 0.001497237 Function value and RMS = -10088.7411889359 0.0008948723 after 26 LBFGS steps Proposed step size: 0.0011151758 New energy: -10088.7411897993 LBFGS step = 0.001115176 Function value and RMS = -10088.7411897993 0.0004129299 after 27 LBFGS steps Proposed step size: 0.0010827449 New energy: -10088.7411902621 LBFGS step = 0.001082745 Function value and RMS = -10088.7411902621 0.0003254160 after 28 LBFGS steps Proposed step size: 0.0011780001 New energy: -10088.7411908181 LBFGS step = 0.001178000 Function value and RMS = -10088.7411908181 0.0004133756 after 29 LBFGS steps Proposed step size: 0.0017453676 New energy: -10088.7411914747 LBFGS step = 0.001745368 Function value and RMS = -10088.7411914747 0.0007509854 after 30 LBFGS steps Proposed step size: 0.0011103779 New energy: -10088.7411922216 LBFGS step = 0.001110378 Function value and RMS = -10088.7411922216 0.0004336748 after 31 LBFGS steps Proposed step size: 0.0003885490 New energy: -10088.7411928186 LBFGS step = 0.000388549 Function value and RMS = -10088.7411928186 0.0003420641 after 32 LBFGS steps Proposed step size: 0.0006050805 New energy: -10088.7411934827 LBFGS step = 0.000605080 Function value and RMS = -10088.7411934827 0.0005006160 after 33 LBFGS steps Proposed step size: 0.0010127809 New energy: -10088.7411940219 LBFGS step = 0.001012781 Function value and RMS = -10088.7411940219 0.0006578215 after 34 LBFGS steps Proposed step size: 0.0006349313 New energy: -10088.7411945080 LBFGS step = 0.000634931 Function value and RMS = -10088.7411945080 0.0004203314 after 35 LBFGS steps Proposed step size: 0.0017480531 New energy: -10088.7411954459 LBFGS step = 0.001748053 Function value and RMS = -10088.7411954459 0.0003906062 after 36 LBFGS steps Proposed step size: 0.0010313698 New energy: -10088.7411959330 LBFGS step = 0.001031370 Function value and RMS = -10088.7411959330 0.0004727016 after 37 LBFGS steps Proposed step size: 0.0025381623 New energy: -10088.7411969975 LBFGS step = 0.002538162 Function value and RMS = -10088.7411969975 0.0005212640 after 38 LBFGS steps Proposed step size: 0.0011516378 New energy: -10088.7411976065 LBFGS step = 0.001151638 Function value and RMS = -10088.7411976065 0.0006970363 after 39 LBFGS steps Proposed step size: 0.0000756710 New energy: -10088.7411981849 LBFGS step = 0.000075671 Function value and RMS = -10088.7411981849 0.0004273506 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005240232 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004274 Beginning of optimization cycle 63. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77841 -7.79824 -7.75857 -10088.741202083416 -10088.741202064790 -10088.741198184900 Predicted gradient component = -0.0000093132 Function value and RMS = -7.7982406038 0.0054303878 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.3519293533 ,factor on device: 0.3519293533 ,G norm: 0.3519293533 Proposed step size: 0.0351929353 D,D2,D3,E+,E-,E = -7.38539 -7.45039 -7.32038 -10088.741201865487 -10088.741201889701 -10088.741198184900 Predicted gradient component = 0.0000121072 New energy: -7.4503924699 Function increased from -7.7982406038 to -7.4503924699 - reducing step size to 0.0012385427 D,D2,D3,E+,E-,E = -7.70763 -7.79515 -7.62010 -10088.741202034056 -10088.741202043369 -10088.741198184900 Predicted gradient component = 0.0000046566 New energy: -7.7951538109 Function increased from -7.7982406038 to -7.7951538109 - reducing step size to 0.0001238543 D,D2,D3,E+,E-,E = -7.74208 -7.79825 -7.68592 -10088.741202057339 -10088.741202054545 -10088.741198184900 Predicted gradient component = -0.0000013970 New energy: -7.7982489368 LBFGS step = 0.000123854 Function value and RMS = -7.7982489368 0.0035076156 after 1 LBFGS steps Eigenvalue % change = 0.000106857 Proposed step size: 0.000047023 D,D2,D3,E+,E-,E = -7.71880 -7.79825 -7.63935 -10088.741202037781 -10088.741202050820 -10088.741198184900 Predicted gradient component = 0.0000065193 New energy: -7.7982543645 LBFGS step = 0.000047023 Function value and RMS = -7.7982543645 0.0004394832 after 2 LBFGS steps Eigenvalue % change = 0.000069602 Proposed step size: 0.000006286 D,D2,D3,E+,E-,E = -7.70576 -7.79825 -7.61327 -10088.741202034056 -10088.741202041507 -10088.741198184900 Predicted gradient component = 0.0000037253 New energy: -7.7982545270 LBFGS step = 0.000006286 Function value and RMS = -7.7982545270 0.0003787169 after 3 LBFGS steps Eigenvalue % change = 0.000002085 Proposed step size: 0.000050032 D,D2,D3,E+,E-,E = -7.74860 -7.79826 -7.69895 -10088.741202051751 -10088.741202066652 -10088.741198184900 Predicted gradient component = 0.0000074506 New energy: -7.7982550825 LBFGS step = 0.000050032 Function value and RMS = -7.7982550825 0.0004990655 after 4 LBFGS steps Eigenvalue % change = 0.000007123 Proposed step size: 0.000032934 D,D2,D3,E+,E-,E = -7.73370 -7.79825 -7.66915 -10088.741202069446 -10088.741202034056 -10088.741198184900 Predicted gradient component = -0.0000176951 New energy: -7.7982546567 LBFGS step = 0.000032934 Function value and RMS = -7.7982546567 0.0013829593 after 5 LBFGS steps Eigenvalue % change = 0.000005460 Proposed step size: 0.000021935 D,D2,D3,E+,E-,E = -7.71787 -7.79826 -7.63749 -10088.741202033125 -10088.741202054545 -10088.741198184900 Predicted gradient component = 0.0000107102 New energy: -7.7982552388 LBFGS step = 0.000021935 Function value and RMS = -7.7982552388 0.0001881811 after 6 LBFGS steps Eigenvalue % change = 0.000007464 Diagonal inverse Hessian elements = 0.0001631556 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.798255 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798255 0.000000 0.500000 0.000124 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7411981812 0.0004273506 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0002092234 New energy: -10088.7411988117 LBFGS step = 0.000209223 Function value and RMS = -10088.7411988117 0.0003672392 after 1 LBFGS steps Proposed step size: 0.0008940250 New energy: -10088.7411994040 LBFGS step = 0.000894025 Function value and RMS = -10088.7411994040 0.0004488852 after 2 LBFGS steps Proposed step size: 0.0024121480 New energy: -10088.7411999954 LBFGS step = 0.002412148 Function value and RMS = -10088.7411999954 0.0007441185 after 3 LBFGS steps Proposed step size: 0.0008973021 New energy: -10088.7412007172 LBFGS step = 0.000897302 Function value and RMS = -10088.7412007172 0.0003998488 after 4 LBFGS steps Proposed step size: 0.0006955511 New energy: -10088.7412011679 LBFGS step = 0.000695551 Function value and RMS = -10088.7412011679 0.0003936978 after 5 LBFGS steps Proposed step size: 0.0010680156 New energy: -10088.7412018841 LBFGS step = 0.001068016 Function value and RMS = -10088.7412018841 0.0004729627 after 6 LBFGS steps Proposed step size: 0.0016628367 New energy: -10088.7412022091 LBFGS step = 0.001662837 Function value and RMS = -10088.7412022091 0.0009910230 after 7 LBFGS steps Proposed step size: 0.0001318713 New energy: -10088.7412029635 LBFGS step = 0.000131871 Function value and RMS = -10088.7412029635 0.0003886274 after 8 LBFGS steps Proposed step size: 0.0001835006 New energy: -10088.7412033863 LBFGS step = 0.000183501 Function value and RMS = -10088.7412033863 0.0003141635 after 9 LBFGS steps Proposed step size: 0.0005722117 New energy: -10088.7412037468 LBFGS step = 0.000572212 Function value and RMS = -10088.7412037468 0.0004123259 after 10 LBFGS steps Proposed step size: 0.0013463222 New energy: -10088.7412046148 LBFGS step = 0.001346322 Function value and RMS = -10088.7412046148 0.0004965283 after 11 LBFGS steps Proposed step size: 0.0030912070 New energy: -10088.7412040373 LBFGS step = 0.003091207 Function value and RMS = -10088.7412040373 0.0016248858 after 12 LBFGS steps Proposed step size: 0.0004781905 New energy: -10088.7412057556 LBFGS step = 0.000478191 Function value and RMS = -10088.7412057556 0.0003646033 after 13 LBFGS steps Proposed step size: 0.0001231615 New energy: -10088.7412060760 LBFGS step = 0.000123161 Function value and RMS = -10088.7412060760 0.0002908295 after 14 LBFGS steps Proposed step size: 0.0008020688 New energy: -10088.7412067587 LBFGS step = 0.000802069 Function value and RMS = -10088.7412067587 0.0004058177 after 15 LBFGS steps Proposed step size: 0.0010680666 New energy: -10088.7412073696 LBFGS step = 0.001068067 Function value and RMS = -10088.7412073696 0.0004855785 after 16 LBFGS steps Proposed step size: 0.0031145559 New energy: -10088.7412072523 LBFGS step = 0.003114556 Function value and RMS = -10088.7412072523 0.0014274462 after 17 LBFGS steps Proposed step size: 0.0005436318 New energy: -10088.7412087098 LBFGS step = 0.000543632 Function value and RMS = -10088.7412087098 0.0003480710 after 18 LBFGS steps Proposed step size: 0.0000327820 New energy: -10088.7412090460 LBFGS step = 0.000032782 Function value and RMS = -10088.7412090460 0.0003007762 after 19 LBFGS steps Proposed step size: 0.0006847993 New energy: -10088.7412096877 LBFGS step = 0.000684799 Function value and RMS = -10088.7412096877 0.0004075362 after 20 LBFGS steps Proposed step size: 0.0012364781 New energy: -10088.7412102800 LBFGS step = 0.001236478 Function value and RMS = -10088.7412102800 0.0006218344 after 21 LBFGS steps Proposed step size: 0.0019934349 New energy: -10088.7412111033 LBFGS step = 0.001993435 Function value and RMS = -10088.7412111033 0.0004509168 after 22 LBFGS steps Proposed step size: 0.0008148459 New energy: -10088.7412116509 LBFGS step = 0.000814846 Function value and RMS = -10088.7412116509 0.0003391624 after 23 LBFGS steps Proposed step size: 0.0014225010 New energy: -10088.7412124733 LBFGS step = 0.001422501 Function value and RMS = -10088.7412124733 0.0005355294 after 24 LBFGS steps Proposed step size: 0.0010630787 New energy: -10088.7412130153 LBFGS step = 0.001063079 Function value and RMS = -10088.7412130153 0.0006760757 after 25 LBFGS steps Proposed step size: 0.0006134928 New energy: -10088.7412136281 LBFGS step = 0.000613493 Function value and RMS = -10088.7412136281 0.0004869555 after 26 LBFGS steps Proposed step size: 0.0016973381 New energy: -10088.7412146516 LBFGS step = 0.001697338 Function value and RMS = -10088.7412146516 0.0005445570 after 27 LBFGS steps Proposed step size: 0.0008553260 New energy: -10088.7412151266 LBFGS step = 0.000855326 Function value and RMS = -10088.7412151266 0.0006089802 after 28 LBFGS steps Proposed step size: 0.0005152034 New energy: -10088.7412154758 LBFGS step = 0.000515203 Function value and RMS = -10088.7412154758 0.0005131171 after 29 LBFGS steps Proposed step size: 0.0027498900 New energy: -10088.7412167089 LBFGS step = 0.002749890 Function value and RMS = -10088.7412167089 0.0007685530 after 30 LBFGS steps Proposed step size: 0.0011172877 New energy: -10088.7412172705 LBFGS step = 0.001117288 Function value and RMS = -10088.7412172705 0.0007438860 after 31 LBFGS steps Proposed step size: 0.0003393988 New energy: -10088.7412177268 LBFGS step = 0.000339399 Function value and RMS = -10088.7412177268 0.0003848693 after 32 LBFGS steps Proposed step size: 0.0001476698 New energy: -10088.7412181655 LBFGS step = 0.000147670 Function value and RMS = -10088.7412181655 0.0002875643 after 33 LBFGS steps Proposed step size: 0.0008984707 New energy: -10088.7412188351 LBFGS step = 0.000898471 Function value and RMS = -10088.7412188351 0.0004517355 after 34 LBFGS steps Proposed step size: 0.0014531316 New energy: -10088.7412197310 LBFGS step = 0.001453132 Function value and RMS = -10088.7412197310 0.0004960263 after 35 LBFGS steps Proposed step size: 0.0043588068 New energy: -10088.7412176598 LBFGS step = 0.004358807 Function value and RMS = -10088.7412176598 0.0023309019 after 36 LBFGS steps Proposed step size: 0.0010810734 New energy: -10088.7412210340 LBFGS step = 0.001081073 Function value and RMS = -10088.7412210340 0.0004031587 after 37 LBFGS steps Proposed step size: 0.0001174857 New energy: -10088.7412214074 LBFGS step = 0.000117486 Function value and RMS = -10088.7412214074 0.0002974373 after 38 LBFGS steps Proposed step size: 0.0009911461 New energy: -10088.7412222754 LBFGS step = 0.000991146 Function value and RMS = -10088.7412222754 0.0004083353 after 39 LBFGS steps Proposed step size: 0.0011302136 New energy: -10088.7412229599 LBFGS step = 0.001130214 Function value and RMS = -10088.7412229599 0.0005511660 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008237908 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0005512 Beginning of optimization cycle 64. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81938 -7.79878 -7.83999 -10088.741226866841 -10088.741226872429 -10088.741222959943 Predicted gradient component = 0.0000027940 Function value and RMS = -7.7987789701 0.0036309554 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.2353128059 ,factor on device: 0.2353128059 ,G norm: 0.2353128059 Proposed step size: 0.0235312806 D,D2,D3,E+,E-,E = -7.74767 -7.73129 -7.76405 -10088.741226841696 -10088.741226825863 -10088.741222959943 Predicted gradient component = -0.0000079162 New energy: -7.7312944241 Function increased from -7.7987789701 to -7.7312944241 - reducing step size to 0.0005537212 D,D2,D3,E+,E-,E = -7.77002 -7.79822 -7.74183 -10088.741226854734 -10088.741226835176 -10088.741222959943 Predicted gradient component = -0.0000097789 New energy: -7.7982213878 LBFGS step = 0.000553721 Function value and RMS = -7.7982213878 0.0351865852 after 1 LBFGS steps Eigenvalue % change = 0.007150121 Proposed step size: 0.000500172 D,D2,D3,E+,E-,E = -7.78958 -7.79879 -7.78038 -10088.741226864047 -10088.741226845421 -10088.741222959943 Predicted gradient component = -0.0000093132 New energy: -7.7987853311 LBFGS step = 0.000500172 Function value and RMS = -7.7987853311 0.0003379192 after 2 LBFGS steps Eigenvalue % change = 0.007231168 Proposed step size: 0.000004794 D,D2,D3,E+,E-,E = -7.78679 -7.79879 -7.77479 -10088.741226850078 -10088.741226856597 -10088.741222959943 Predicted gradient component = 0.0000032596 New energy: -7.7987854282 LBFGS step = 0.000004794 Function value and RMS = -7.7987854282 0.0002780474 after 3 LBFGS steps Eigenvalue % change = 0.000001245 Diagonal inverse Hessian elements = 0.0004627167 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.798785 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.798785 0.000000 0.500000 0.000121 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7412229171 0.0005511660 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0027314071 New energy: -10088.7412238829 LBFGS step = 0.002731407 Function value and RMS = -10088.7412238829 0.0006535327 after 1 LBFGS steps Proposed step size: 0.0004640632 New energy: -10088.7412246289 LBFGS step = 0.000464063 Function value and RMS = -10088.7412246289 0.0003820576 after 2 LBFGS steps Proposed step size: 0.0003763616 New energy: -10088.7412252640 LBFGS step = 0.000376362 Function value and RMS = -10088.7412252640 0.0004565886 after 3 LBFGS steps Proposed step size: 0.0009989305 New energy: -10088.7412260137 LBFGS step = 0.000998930 Function value and RMS = -10088.7412260137 0.0005777167 after 4 LBFGS steps Proposed step size: 0.0024238865 New energy: -10088.7412267402 LBFGS step = 0.002423886 Function value and RMS = -10088.7412267402 0.0008566628 after 5 LBFGS steps Proposed step size: 0.0005304247 New energy: -10088.7412275421 LBFGS step = 0.000530425 Function value and RMS = -10088.7412275421 0.0003738169 after 6 LBFGS steps Proposed step size: 0.0007304325 New energy: -10088.7412280077 LBFGS step = 0.000730433 Function value and RMS = -10088.7412280077 0.0003885892 after 7 LBFGS steps Proposed step size: 0.0009582404 New energy: -10088.7412285581 LBFGS step = 0.000958240 Function value and RMS = -10088.7412285581 0.0004542614 after 8 LBFGS steps Proposed step size: 0.0022677403 New energy: -10088.7412289968 LBFGS step = 0.002267740 Function value and RMS = -10088.7412289968 0.0011411402 after 9 LBFGS steps Proposed step size: 0.0007647935 New energy: -10088.7412300892 LBFGS step = 0.000764794 Function value and RMS = -10088.7412300892 0.0004179735 after 10 LBFGS steps Proposed step size: 0.0001709857 New energy: -10088.7412305558 LBFGS step = 0.000170986 Function value and RMS = -10088.7412305558 0.0003228888 after 11 LBFGS steps Proposed step size: 0.0005519956 New energy: -10088.7412310559 LBFGS step = 0.000551996 Function value and RMS = -10088.7412310559 0.0004240307 after 12 LBFGS steps Proposed step size: 0.0011545093 New energy: -10088.7412318336 LBFGS step = 0.001154509 Function value and RMS = -10088.7412318336 0.0005425846 after 13 LBFGS steps Proposed step size: 0.0026082841 New energy: -10088.7412322164 LBFGS step = 0.002608284 Function value and RMS = -10088.7412322164 0.0009984521 after 14 LBFGS steps Proposed step size: 0.0003113655 New energy: -10088.7412332240 LBFGS step = 0.000311365 Function value and RMS = -10088.7412332240 0.0003624883 after 15 LBFGS steps Proposed step size: 0.0002761138 New energy: -10088.7412336273 LBFGS step = 0.000276114 Function value and RMS = -10088.7412336273 0.0003541503 after 16 LBFGS steps Proposed step size: 0.0007981397 New energy: -10088.7412341498 LBFGS step = 0.000798140 Function value and RMS = -10088.7412341498 0.0004627743 after 17 LBFGS steps Proposed step size: 0.0017097759 New energy: -10088.7412349163 LBFGS step = 0.001709776 Function value and RMS = -10088.7412349163 0.0007721651 after 18 LBFGS steps Proposed step size: 0.0016016834 New energy: -10088.7412357219 LBFGS step = 0.001601683 Function value and RMS = -10088.7412357219 0.0004548803 after 19 LBFGS steps Proposed step size: 0.0008178981 New energy: -10088.7412362816 LBFGS step = 0.000817898 Function value and RMS = -10088.7412362816 0.0003511260 after 20 LBFGS steps Proposed step size: 0.0011647945 New energy: -10088.7412369549 LBFGS step = 0.001164795 Function value and RMS = -10088.7412369549 0.0005253978 after 21 LBFGS steps Proposed step size: 0.0010875729 New energy: -10088.7412375333 LBFGS step = 0.001087573 Function value and RMS = -10088.7412375333 0.0006038580 after 22 LBFGS steps Proposed step size: 0.0008096621 New energy: -10088.7412381480 LBFGS step = 0.000809662 Function value and RMS = -10088.7412381480 0.0004642201 after 23 LBFGS steps Proposed step size: 0.0019526995 New energy: -10088.7412391016 LBFGS step = 0.001952700 Function value and RMS = -10088.7412391016 0.0006654329 after 24 LBFGS steps Proposed step size: 0.0010177067 New energy: -10088.7412397126 LBFGS step = 0.001017707 Function value and RMS = -10088.7412397126 0.0005826583 after 25 LBFGS steps Proposed step size: 0.0001525622 New energy: -10088.7412400404 LBFGS step = 0.000152562 Function value and RMS = -10088.7412400404 0.0004471669 after 26 LBFGS steps Proposed step size: 0.0015659253 New energy: -10088.7412411338 LBFGS step = 0.001565925 Function value and RMS = -10088.7412411338 0.0004575701 after 27 LBFGS steps Proposed step size: 0.0012987324 New energy: -10088.7412415370 LBFGS step = 0.001298732 Function value and RMS = -10088.7412415370 0.0007143820 after 28 LBFGS steps Proposed step size: 0.0004216452 New energy: -10088.7412420707 LBFGS step = 0.000421645 Function value and RMS = -10088.7412420707 0.0004822971 after 29 LBFGS steps Proposed step size: 0.0017841312 New energy: -10088.7412430728 LBFGS step = 0.001784131 Function value and RMS = -10088.7412430728 0.0003794172 after 30 LBFGS steps Proposed step size: 0.0008830751 New energy: -10088.7412436195 LBFGS step = 0.000883075 Function value and RMS = -10088.7412436195 0.0004082077 after 31 LBFGS steps Proposed step size: 0.0028774160 New energy: -10088.7412435217 LBFGS step = 0.002877416 Function value and RMS = -10088.7412435217 0.0016123936 after 32 LBFGS steps Proposed step size: 0.0001141681 New energy: -10088.7412452139 LBFGS step = 0.000114168 Function value and RMS = -10088.7412452139 0.0004308975 after 33 LBFGS steps Proposed step size: 0.0000481205 New energy: -10088.7412456088 LBFGS step = 0.000048120 Function value and RMS = -10088.7412456088 0.0003120023 after 34 LBFGS steps Proposed step size: 0.0008347562 New energy: -10088.7412464442 LBFGS step = 0.000834756 Function value and RMS = -10088.7412464442 0.0004169843 after 35 LBFGS steps Proposed step size: 0.0013214612 New energy: -10088.7412472209 LBFGS step = 0.001321461 Function value and RMS = -10088.7412472209 0.0005251732 after 36 LBFGS steps Proposed step size: 0.0035687052 New energy: -10088.7412476111 LBFGS step = 0.003568705 Function value and RMS = -10088.7412476111 0.0012121769 after 37 LBFGS steps Proposed step size: 0.0002469211 New energy: -10088.7412487576 LBFGS step = 0.000246921 Function value and RMS = -10088.7412487576 0.0003456309 after 38 LBFGS steps Proposed step size: 0.0000345412 New energy: -10088.7412491124 LBFGS step = 0.000034541 Function value and RMS = -10088.7412491124 0.0003346396 after 39 LBFGS steps Proposed step size: 0.0007724368 New energy: -10088.7412498314 LBFGS step = 0.000772437 Function value and RMS = -10088.7412498314 0.0004397660 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0015319141 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004398 Beginning of optimization cycle 65. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.75419 -7.79870 -7.70969 -10088.741253694519 -10088.741253722459 -10088.741249831393 Predicted gradient component = 0.0000139698 Function value and RMS = -7.7986968845 0.0026804499 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1737130064 ,factor on device: 0.1737130064 ,G norm: 0.1737130064 Proposed step size: 0.0173713006 D,D2,D3,E+,E-,E = -7.74674 -7.77891 -7.71457 -10088.741253703833 -10088.741253705695 -10088.741249831393 Predicted gradient component = 0.0000009313 New energy: -7.7789084622 Function increased from -7.7986968845 to -7.7789084622 - reducing step size to 0.0003017621 D,D2,D3,E+,E-,E = -7.75419 -7.79855 -7.70984 -10088.741253709421 -10088.741253707558 -10088.741249831393 Predicted gradient component = -0.0000009313 New energy: -7.7985461841 LBFGS step = 0.000301762 Function value and RMS = -7.7985461841 0.0184686054 after 1 LBFGS steps Eigenvalue % change = 0.001932416 Proposed step size: 0.000261711 D,D2,D3,E+,E-,E = -7.72905 -7.79870 -7.65939 -10088.741253678687 -10088.741253713146 -10088.741249831393 Predicted gradient component = 0.0000172295 New energy: -7.7987004630 LBFGS step = 0.000261711 Function value and RMS = -7.7987004630 0.0003512190 after 2 LBFGS steps Eigenvalue % change = 0.001978263 Proposed step size: 0.000004984 D,D2,D3,E+,E-,E = -7.71414 -7.79870 -7.62959 -10088.741253683344 -10088.741253693588 -10088.741249831393 Predicted gradient component = 0.0000051223 New energy: -7.7987005750 LBFGS step = 0.000004984 Function value and RMS = -7.7987005750 0.0003046347 after 3 LBFGS steps Eigenvalue % change = 0.000001436 Proposed step size: 0.000050238 D,D2,D3,E+,E-,E = -7.76350 -7.79870 -7.72831 -10088.741253690794 -10088.741253735498 -10088.741249831393 Predicted gradient component = 0.0000223517 New energy: -7.7987009788 LBFGS step = 0.000050238 Function value and RMS = -7.7987009788 0.0005494700 after 4 LBFGS steps Eigenvalue % change = 0.000005178 Proposed step size: 0.000030901 D,D2,D3,E+,E-,E = -7.74395 -7.79870 -7.68919 -10088.741253700107 -10088.741253706627 -10088.741249831393 Predicted gradient component = 0.0000032596 New energy: -7.7987008549 LBFGS step = 0.000030901 Function value and RMS = -7.7987008549 0.0010875891 after 5 LBFGS steps Eigenvalue % change = 0.000001589 Proposed step size: 0.000018731 D,D2,D3,E+,E-,E = -7.71694 -7.79870 -7.63518 -10088.741253684275 -10088.741253695451 -10088.741249831393 Predicted gradient component = 0.0000055879 New energy: -7.7987011737 LBFGS step = 0.000018731 Function value and RMS = -7.7987011737 0.0002550897 after 6 LBFGS steps Eigenvalue % change = 0.000004088 Diagonal inverse Hessian elements = 0.0001654157 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.798701 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798701 0.000000 0.500000 0.000174 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7412498165 0.0004397660 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0019576758 New energy: -10088.7412503138 LBFGS step = 0.001957676 Function value and RMS = -10088.7412503138 0.0010952605 after 1 LBFGS steps Proposed step size: 0.0008930735 New energy: -10088.7412512628 LBFGS step = 0.000893073 Function value and RMS = -10088.7412512628 0.0004681097 after 2 LBFGS steps Proposed step size: 0.0009020194 New energy: -10088.7412519911 LBFGS step = 0.000902019 Function value and RMS = -10088.7412519911 0.0003744547 after 3 LBFGS steps Proposed step size: 0.0013216371 New energy: -10088.7412526291 LBFGS step = 0.001321637 Function value and RMS = -10088.7412526291 0.0004708500 after 4 LBFGS steps Proposed step size: 0.0019411956 New energy: -10088.7412536079 LBFGS step = 0.001941196 Function value and RMS = -10088.7412536079 0.0006556595 after 5 LBFGS steps Proposed step size: 0.0030832329 New energy: -10088.7412543250 LBFGS step = 0.003083233 Function value and RMS = -10088.7412543250 0.0007847271 after 6 LBFGS steps Proposed step size: 0.0000430918 New energy: -10088.7412551697 LBFGS step = 0.000043092 Function value and RMS = -10088.7412551697 0.0003872320 after 7 LBFGS steps Proposed step size: 0.0000604985 New energy: -10088.7412558272 LBFGS step = 0.000060499 Function value and RMS = -10088.7412558272 0.0004377471 after 8 LBFGS steps Proposed step size: 0.0007037675 New energy: -10088.7412564717 LBFGS step = 0.000703768 Function value and RMS = -10088.7412564717 0.0005255506 after 9 LBFGS steps Proposed step size: 0.0026220768 New energy: -10088.7412570789 LBFGS step = 0.002622077 Function value and RMS = -10088.7412570789 0.0011456334 after 10 LBFGS steps Proposed step size: 0.0010302166 New energy: -10088.7412581202 LBFGS step = 0.001030217 Function value and RMS = -10088.7412581202 0.0004238348 after 11 LBFGS steps Proposed step size: 0.0008634919 New energy: -10088.7412586464 LBFGS step = 0.000863492 Function value and RMS = -10088.7412586464 0.0003826749 after 12 LBFGS steps Proposed step size: 0.0013750447 New energy: -10088.7412593067 LBFGS step = 0.001375045 Function value and RMS = -10088.7412593067 0.0004922348 after 13 LBFGS steps Proposed step size: 0.0019108742 New energy: -10088.7412602911 LBFGS step = 0.001910874 Function value and RMS = -10088.7412602911 0.0006202157 after 14 LBFGS steps Proposed step size: 0.0033945385 New energy: -10088.7412605770 LBFGS step = 0.003394539 Function value and RMS = -10088.7412605770 0.0012695157 after 15 LBFGS steps Proposed step size: 0.0007299772 New energy: -10088.7412618538 LBFGS step = 0.000729977 Function value and RMS = -10088.7412618538 0.0003901145 after 16 LBFGS steps Proposed step size: 0.0003104004 New energy: -10088.7412622450 LBFGS step = 0.000310400 Function value and RMS = -10088.7412622450 0.0003587672 after 17 LBFGS steps Proposed step size: 0.0003414701 New energy: -10088.7412629146 LBFGS step = 0.000341470 Function value and RMS = -10088.7412629146 0.0004832633 after 18 LBFGS steps Proposed step size: 0.0014972422 New energy: -10088.7412639344 LBFGS step = 0.001497242 Function value and RMS = -10088.7412639344 0.0005864995 after 19 LBFGS steps Proposed step size: 0.0038318936 New energy: -10088.7412640853 LBFGS step = 0.003831894 Function value and RMS = -10088.7412640853 0.0012323592 after 20 LBFGS steps Proposed step size: 0.0000469560 New energy: -10088.7412653109 LBFGS step = 0.000046956 Function value and RMS = -10088.7412653109 0.0003815999 after 21 LBFGS steps Proposed step size: 0.0005046477 New energy: -10088.7412657589 LBFGS step = 0.000504648 Function value and RMS = -10088.7412657589 0.0003491954 after 22 LBFGS steps Proposed step size: 0.0012548158 New energy: -10088.7412663614 LBFGS step = 0.001254816 Function value and RMS = -10088.7412663614 0.0004887638 after 23 LBFGS steps Proposed step size: 0.0017075460 New energy: -10088.7412672937 LBFGS step = 0.001707546 Function value and RMS = -10088.7412672937 0.0006944660 after 24 LBFGS steps Proposed step size: 0.0026874393 New energy: -10088.7412681719 LBFGS step = 0.002687439 Function value and RMS = -10088.7412681719 0.0006090215 after 25 LBFGS steps Proposed step size: 0.0003091610 New energy: -10088.7412688592 LBFGS step = 0.000309161 Function value and RMS = -10088.7412688592 0.0003805675 after 26 LBFGS steps Proposed step size: 0.0003354430 New energy: -10088.7412697980 LBFGS step = 0.000335443 Function value and RMS = -10088.7412697980 0.0005197995 after 27 LBFGS steps Proposed step size: 0.0008600255 New energy: -10088.7412703326 LBFGS step = 0.000860026 Function value and RMS = -10088.7412703326 0.0006136347 after 28 LBFGS steps Proposed step size: 0.0019502753 New energy: -10088.7412713598 LBFGS step = 0.001950275 Function value and RMS = -10088.7412713598 0.0004807658 after 29 LBFGS steps Proposed step size: 0.0026709049 New energy: -10088.7412722139 LBFGS step = 0.002670905 Function value and RMS = -10088.7412722139 0.0009577347 after 30 LBFGS steps Proposed step size: 0.0011013822 New energy: -10088.7412730977 LBFGS step = 0.001101382 Function value and RMS = -10088.7412730977 0.0004476976 after 31 LBFGS steps Proposed step size: 0.0005449300 New energy: -10088.7412735997 LBFGS step = 0.000544930 Function value and RMS = -10088.7412735997 0.0004215165 after 32 LBFGS steps Proposed step size: 0.0010238638 New energy: -10088.7412743559 LBFGS step = 0.001023864 Function value and RMS = -10088.7412743559 0.0004707208 after 33 LBFGS steps Proposed step size: 0.0020108889 New energy: -10088.7412746865 LBFGS step = 0.002010889 Function value and RMS = -10088.7412746865 0.0011340569 after 34 LBFGS steps Proposed step size: 0.0003580100 New energy: -10088.7412757464 LBFGS step = 0.000358010 Function value and RMS = -10088.7412757464 0.0004540680 after 35 LBFGS steps Proposed step size: 0.0005090423 New energy: -10088.7412762661 LBFGS step = 0.000509042 Function value and RMS = -10088.7412762661 0.0003611307 after 36 LBFGS steps Proposed step size: 0.0011236253 New energy: -10088.7412769645 LBFGS step = 0.001123625 Function value and RMS = -10088.7412769645 0.0004696715 after 37 LBFGS steps Proposed step size: 0.0017650413 New energy: -10088.7412779704 LBFGS step = 0.001765041 Function value and RMS = -10088.7412779704 0.0005244817 after 38 LBFGS steps Proposed step size: 0.0044159936 New energy: -10088.7412770502 LBFGS step = 0.004415994 Function value and RMS = -10088.7412770502 0.0019447599 after 39 LBFGS steps Proposed step size: 0.0010452656 New energy: -10088.7412795452 LBFGS step = 0.001045266 Function value and RMS = -10088.7412795452 0.0003757029 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003052753 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0003757 Beginning of optimization cycle 66. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.83615 -7.79824 -7.87406 -10088.741283457726 -10088.741283468902 -10088.741279545240 Predicted gradient component = 0.0000055879 Function value and RMS = -7.7982390142 0.0006410436 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0415443731 ,factor on device: 0.0415443731 ,G norm: 0.0415443731 Proposed step size: 0.0041544373 D,D2,D3,E+,E-,E = -7.80076 -7.79820 -7.80331 -10088.741283454001 -10088.741283437237 -10088.741279545240 Predicted gradient component = -0.0000083819 New energy: -7.7982029984 LBFGS step = 0.000172593 Function value and RMS = -7.7982029984 0.0083576483 after 1 LBFGS steps Eigenvalue % change = 0.000461847 Proposed step size: 0.000154839 D,D2,D3,E+,E-,E = -7.85198 -7.79824 -7.90572 -10088.741283459589 -10088.741283482872 -10088.741279545240 Predicted gradient component = 0.0000116415 New energy: -7.7982394250 LBFGS step = 0.000154839 Function value and RMS = -7.7982394250 0.0002682969 after 2 LBFGS steps Eigenvalue % change = 0.000467112 Diagonal inverse Hessian elements = 0.0002538213 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798239 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798239 0.000000 0.500000 0.000170 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7412795695 0.0003757029 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000372366 New energy: -10088.7412798740 LBFGS step = 0.000037237 Function value and RMS = -10088.7412798740 0.0003097033 after 1 LBFGS steps Proposed step size: 0.0007022710 New energy: -10088.7412805995 LBFGS step = 0.000702271 Function value and RMS = -10088.7412805995 0.0004115555 after 2 LBFGS steps Proposed step size: 0.0013173979 New energy: -10088.7412815113 LBFGS step = 0.001317398 Function value and RMS = -10088.7412815113 0.0005522726 after 3 LBFGS steps Proposed step size: 0.0032732422 New energy: -10088.7412821837 LBFGS step = 0.003273242 Function value and RMS = -10088.7412821837 0.0008790273 after 4 LBFGS steps Proposed step size: 0.0001411450 New energy: -10088.7412830256 LBFGS step = 0.000141145 Function value and RMS = -10088.7412830256 0.0003495086 after 5 LBFGS steps Proposed step size: 0.0003230708 New energy: -10088.7412835965 LBFGS step = 0.000323071 Function value and RMS = -10088.7412835965 0.0003947427 after 6 LBFGS steps Proposed step size: 0.0009278177 New energy: -10088.7412842494 LBFGS step = 0.000927818 Function value and RMS = -10088.7412842494 0.0004905299 after 7 LBFGS steps Proposed step size: 0.0026661100 New energy: -10088.7412844934 LBFGS step = 0.002666110 Function value and RMS = -10088.7412844934 0.0014330887 after 8 LBFGS steps Proposed step size: 0.0006186411 New energy: -10088.7412859518 LBFGS step = 0.000618641 Function value and RMS = -10088.7412859518 0.0004664516 after 9 LBFGS steps Proposed step size: 0.0005607329 New energy: -10088.7412863998 LBFGS step = 0.000560733 Function value and RMS = -10088.7412863998 0.0003303033 after 10 LBFGS steps Proposed step size: 0.0011676161 New energy: -10088.7412869800 LBFGS step = 0.001167616 Function value and RMS = -10088.7412869800 0.0004163087 after 11 LBFGS steps Proposed step size: 0.0015565266 New energy: -10088.7412877958 LBFGS step = 0.001556527 Function value and RMS = -10088.7412877958 0.0004978501 after 12 LBFGS steps Proposed step size: 0.0038067942 New energy: -10088.7412878498 LBFGS step = 0.003806794 Function value and RMS = -10088.7412878498 0.0013448639 after 13 LBFGS steps Proposed step size: 0.0005410257 New energy: -10088.7412892515 LBFGS step = 0.000541026 Function value and RMS = -10088.7412892515 0.0003599119 after 14 LBFGS steps Proposed step size: 0.0001592742 New energy: -10088.7412895849 LBFGS step = 0.000159274 Function value and RMS = -10088.7412895849 0.0003201698 after 15 LBFGS steps Proposed step size: 0.0005345941 New energy: -10088.7412902694 LBFGS step = 0.000534594 Function value and RMS = -10088.7412902694 0.0004148673 after 16 LBFGS steps Proposed step size: 0.0015673666 New energy: -10088.7412908794 LBFGS step = 0.001567367 Function value and RMS = -10088.7412908794 0.0008200111 after 17 LBFGS steps Proposed step size: 0.0015972957 New energy: -10088.7412916943 LBFGS step = 0.001597296 Function value and RMS = -10088.7412916943 0.0004455577 after 18 LBFGS steps Proposed step size: 0.0014458970 New energy: -10088.7412923826 LBFGS step = 0.001445897 Function value and RMS = -10088.7412923826 0.0003600745 after 19 LBFGS steps Proposed step size: 0.0018476583 New energy: -10088.7412931686 LBFGS step = 0.001847658 Function value and RMS = -10088.7412931686 0.0004946625 after 20 LBFGS steps Proposed step size: 0.0022913363 New energy: -10088.7412937023 LBFGS step = 0.002291336 Function value and RMS = -10088.7412937023 0.0009030369 after 21 LBFGS steps Proposed step size: 0.0003397408 New energy: -10088.7412945628 LBFGS step = 0.000339741 Function value and RMS = -10088.7412945628 0.0004654814 after 22 LBFGS steps Proposed step size: 0.0003341994 New energy: -10088.7412952194 LBFGS step = 0.000334199 Function value and RMS = -10088.7412952194 0.0003751063 after 23 LBFGS steps Proposed step size: 0.0005835681 New energy: -10088.7412957009 LBFGS step = 0.000583568 Function value and RMS = -10088.7412957009 0.0004144215 after 24 LBFGS steps Proposed step size: 0.0017583656 New energy: -10088.7412965298 LBFGS step = 0.001758366 Function value and RMS = -10088.7412965298 0.0005306683 after 25 LBFGS steps Proposed step size: 0.0033420320 New energy: -10088.7412965782 LBFGS step = 0.003342032 Function value and RMS = -10088.7412965782 0.0012122853 after 26 LBFGS steps Proposed step size: 0.0005758157 New energy: -10088.7412976418 LBFGS step = 0.000575816 Function value and RMS = -10088.7412976418 0.0003246890 after 27 LBFGS steps Proposed step size: 0.0001283360 New energy: -10088.7412979323 LBFGS step = 0.000128336 Function value and RMS = -10088.7412979323 0.0002867736 after 28 LBFGS steps Proposed step size: 0.0007842086 New energy: -10088.7412985070 LBFGS step = 0.000784209 Function value and RMS = -10088.7412985070 0.0003790485 after 29 LBFGS steps Proposed step size: 0.0013063030 New energy: -10088.7412990378 LBFGS step = 0.001306303 Function value and RMS = -10088.7412990378 0.0007365483 after 30 LBFGS steps Proposed step size: 0.0013353225 New energy: -10088.7412996981 LBFGS step = 0.001335323 Function value and RMS = -10088.7412996981 0.0003967799 after 31 LBFGS steps Proposed step size: 0.0008917312 New energy: -10088.7413001275 LBFGS step = 0.000891731 Function value and RMS = -10088.7413001275 0.0003208036 after 32 LBFGS steps Proposed step size: 0.0011369335 New energy: -10088.7413007757 LBFGS step = 0.001136933 Function value and RMS = -10088.7413007757 0.0004875516 after 33 LBFGS steps Proposed step size: 0.0012976875 New energy: -10088.7413011380 LBFGS step = 0.001297688 Function value and RMS = -10088.7413011380 0.0005896006 after 34 LBFGS steps Proposed step size: 0.0005456832 New energy: -10088.7413017740 LBFGS step = 0.000545683 Function value and RMS = -10088.7413017740 0.0003860968 after 35 LBFGS steps Proposed step size: 0.0010365033 New energy: -10088.7413025256 LBFGS step = 0.001036503 Function value and RMS = -10088.7413025256 0.0003708143 after 36 LBFGS steps Proposed step size: 0.0008860156 New energy: -10088.7413028963 LBFGS step = 0.000886016 Function value and RMS = -10088.7413028963 0.0005628216 after 37 LBFGS steps Proposed step size: 0.0008973621 New energy: -10088.7413034933 LBFGS step = 0.000897362 Function value and RMS = -10088.7413034933 0.0004452496 after 38 LBFGS steps Proposed step size: 0.0018705450 New energy: -10088.7413042886 LBFGS step = 0.001870545 Function value and RMS = -10088.7413042886 0.0004876655 after 39 LBFGS steps Proposed step size: 0.0016450419 New energy: -10088.7413045783 LBFGS step = 0.001645042 Function value and RMS = -10088.7413045783 0.0007851774 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004224247 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0007852 Beginning of optimization cycle 67. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.86688 -7.79810 -7.93567 -10088.741308498196 -10088.741308525205 -10088.741304578260 Predicted gradient component = 0.0000135042 Function value and RMS = -7.7980964138 0.0020788362 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1347239839 ,factor on device: 0.1347239839 ,G norm: 0.1347239839 Proposed step size: 0.0134723984 D,D2,D3,E+,E-,E = -7.83801 -7.79101 -7.88501 -10088.741308511235 -10088.741308483295 -10088.741304578260 Predicted gradient component = -0.0000139698 New energy: -7.7910120387 Function increased from -7.7980964138 to -7.7910120387 - reducing step size to 0.0001815055 D,D2,D3,E+,E-,E = -7.84453 -7.79805 -7.89101 -10088.741308500990 -10088.741308500059 -10088.741304578260 Predicted gradient component = -0.0000004657 New energy: -7.7980475641 LBFGS step = 0.000181506 Function value and RMS = -7.7980475641 0.0106996799 after 1 LBFGS steps Eigenvalue % change = 0.000626435 Proposed step size: 0.000150096 D,D2,D3,E+,E-,E = -7.83149 -7.79810 -7.86488 -10088.741308495402 -10088.741308492608 -10088.741304578260 Predicted gradient component = -0.0000013970 New energy: -7.7980986092 LBFGS step = 0.000150096 Function value and RMS = -7.7980986092 0.0003471538 after 2 LBFGS steps Eigenvalue % change = 0.000654584 Proposed step size: 0.000004902 D,D2,D3,E+,E-,E = -7.85384 -7.79810 -7.90959 -10088.741308512166 -10088.741308498196 -10088.741304578260 Predicted gradient component = -0.0000069849 New energy: -7.7980986876 LBFGS step = 0.000004902 Function value and RMS = -7.7980986876 0.0003077621 after 3 LBFGS steps Eigenvalue % change = 0.000001005 Proposed step size: 0.000061290 D,D2,D3,E+,E-,E = -7.88644 -7.79810 -7.97478 -10088.741308525205 -10088.741308517754 -10088.741304578260 Predicted gradient component = -0.0000037253 New energy: -7.7980990728 LBFGS step = 0.000061290 Function value and RMS = -7.7980990728 0.0008385523 after 4 LBFGS steps Eigenvalue % change = 0.000004940 Proposed step size: 0.000024112 D,D2,D3,E+,E-,E = -7.82870 -7.79810 -7.85930 -10088.741308486089 -10088.741308499128 -10088.741304578260 Predicted gradient component = 0.0000065193 New energy: -7.7980991624 LBFGS step = 0.000024112 Function value and RMS = -7.7980991624 0.0007217796 after 5 LBFGS steps Eigenvalue % change = 0.000001149 Proposed step size: 0.000015504 D,D2,D3,E+,E-,E = -7.86223 -7.79810 -7.92635 -10088.741308503784 -10088.741308514960 -10088.741304578260 Predicted gradient component = 0.0000055879 New energy: -7.7980993702 LBFGS step = 0.000015504 Function value and RMS = -7.7980993702 0.0002218743 after 6 LBFGS steps Eigenvalue % change = 0.000002665 Diagonal inverse Hessian elements = 0.0001936061 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.798099 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798099 -0.000000 0.500000 0.001810 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7413045773 0.0007851774 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0003312484 New energy: -10088.7413051231 LBFGS step = 0.000331248 Function value and RMS = -10088.7413051231 0.0003725864 after 1 LBFGS steps Proposed step size: 0.0000703190 New energy: -10088.7413054993 LBFGS step = 0.000070319 Function value and RMS = -10088.7413054993 0.0003222026 after 2 LBFGS steps Proposed step size: 0.0007421550 New energy: -10088.7413060358 LBFGS step = 0.000742155 Function value and RMS = -10088.7413060358 0.0004335974 after 3 LBFGS steps Proposed step size: 0.0015313602 New energy: -10088.7413068749 LBFGS step = 0.001531360 Function value and RMS = -10088.7413068749 0.0004815575 after 4 LBFGS steps Proposed step size: 0.0041104123 New energy: -10088.7413054146 LBFGS step = 0.004110412 Function value and RMS = -10088.7413054146 0.0020826587 after 5 LBFGS steps Proposed step size: 0.0008902654 New energy: -10088.7413080726 LBFGS step = 0.000890265 Function value and RMS = -10088.7413080726 0.0003700030 after 6 LBFGS steps Proposed step size: 0.0001780246 New energy: -10088.7413083855 LBFGS step = 0.000178025 Function value and RMS = -10088.7413083855 0.0002853344 after 7 LBFGS steps Proposed step size: 0.0010861149 New energy: -10088.7413090579 LBFGS step = 0.001086115 Function value and RMS = -10088.7413090579 0.0003863088 after 8 LBFGS steps Proposed step size: 0.0012352482 New energy: -10088.7413097844 LBFGS step = 0.001235248 Function value and RMS = -10088.7413097844 0.0004741481 after 9 LBFGS steps Proposed step size: 0.0038967131 New energy: -10088.7413097229 LBFGS step = 0.003896713 Function value and RMS = -10088.7413097229 0.0014101924 after 10 LBFGS steps Proposed step size: 0.0007171241 New energy: -10088.7413113555 LBFGS step = 0.000717124 Function value and RMS = -10088.7413113555 0.0003439827 after 11 LBFGS steps Proposed step size: 0.0000926088 New energy: -10088.7413115846 LBFGS step = 0.000092609 Function value and RMS = -10088.7413115846 0.0003118572 after 12 LBFGS steps Proposed step size: 0.0006723190 New energy: -10088.7413122598 LBFGS step = 0.000672319 Function value and RMS = -10088.7413122598 0.0004002566 after 13 LBFGS steps Proposed step size: 0.0016727141 New energy: -10088.7413128307 LBFGS step = 0.001672714 Function value and RMS = -10088.7413128307 0.0009258366 after 14 LBFGS steps Proposed step size: 0.0012936067 New energy: -10088.7413137089 LBFGS step = 0.001293607 Function value and RMS = -10088.7413137089 0.0004216764 after 15 LBFGS steps Proposed step size: 0.0011116434 New energy: -10088.7413141523 LBFGS step = 0.001111643 Function value and RMS = -10088.7413141523 0.0003304264 after 16 LBFGS steps Proposed step size: 0.0013740951 New energy: -10088.7413147176 LBFGS step = 0.001374095 Function value and RMS = -10088.7413147176 0.0004173215 after 17 LBFGS steps Proposed step size: 0.0018736588 New energy: -10088.7413152559 LBFGS step = 0.001873659 Function value and RMS = -10088.7413152559 0.0007693556 after 18 LBFGS steps Proposed step size: 0.0010054683 New energy: -10088.7413160158 LBFGS step = 0.001005468 Function value and RMS = -10088.7413160158 0.0004365510 after 19 LBFGS steps Proposed step size: 0.0004078744 New energy: -10088.7413166659 LBFGS step = 0.000407874 Function value and RMS = -10088.7413166659 0.0003273010 after 20 LBFGS steps Proposed step size: 0.0004651432 New energy: -10088.7413170887 LBFGS step = 0.000465143 Function value and RMS = -10088.7413170887 0.0004388497 after 21 LBFGS steps Proposed step size: 0.0009657040 New energy: -10088.7413175851 LBFGS step = 0.000965704 Function value and RMS = -10088.7413175851 0.0005576248 after 22 LBFGS steps Proposed step size: 0.0008104962 New energy: -10088.7413181551 LBFGS step = 0.000810496 Function value and RMS = -10088.7413181551 0.0003940998 after 23 LBFGS steps Proposed step size: 0.0017603056 New energy: -10088.7413189309 LBFGS step = 0.001760306 Function value and RMS = -10088.7413189309 0.0003824973 after 24 LBFGS steps Proposed step size: 0.0013473076 New energy: -10088.7413192205 LBFGS step = 0.001347308 Function value and RMS = -10088.7413192205 0.0006428119 after 25 LBFGS steps Proposed step size: 0.0003836645 New energy: -10088.7413196191 LBFGS step = 0.000383664 Function value and RMS = -10088.7413196191 0.0004154054 after 26 LBFGS steps Proposed step size: 0.0009966722 New energy: -10088.7413204201 LBFGS step = 0.000996672 Function value and RMS = -10088.7413204201 0.0003530346 after 27 LBFGS steps Proposed step size: 0.0007335984 New energy: -10088.7413207935 LBFGS step = 0.000733598 Function value and RMS = -10088.7413207935 0.0003870816 after 28 LBFGS steps Proposed step size: 0.0021820465 New energy: -10088.7413212704 LBFGS step = 0.002182047 Function value and RMS = -10088.7413212704 0.0010284556 after 29 LBFGS steps Proposed step size: 0.0004192802 New energy: -10088.7413220750 LBFGS step = 0.000419280 Function value and RMS = -10088.7413220750 0.0003477798 after 30 LBFGS steps Proposed step size: 0.0002590427 New energy: -10088.7413224829 LBFGS step = 0.000259043 Function value and RMS = -10088.7413224829 0.0002990180 after 31 LBFGS steps Proposed step size: 0.0008848125 New energy: -10088.7413229318 LBFGS step = 0.000884813 Function value and RMS = -10088.7413229318 0.0003717506 after 32 LBFGS steps Proposed step size: 0.0013811648 New energy: -10088.7413235167 LBFGS step = 0.001381165 Function value and RMS = -10088.7413235167 0.0006204416 after 33 LBFGS steps Proposed step size: 0.0018972821 New energy: -10088.7413242338 LBFGS step = 0.001897282 Function value and RMS = -10088.7413242338 0.0003865645 after 34 LBFGS steps Proposed step size: 0.0005636002 New energy: -10088.7413246408 LBFGS step = 0.000563600 Function value and RMS = -10088.7413246408 0.0002973803 after 35 LBFGS steps Proposed step size: 0.0010264249 New energy: -10088.7413253337 LBFGS step = 0.001026425 Function value and RMS = -10088.7413253337 0.0004960876 after 36 LBFGS steps Proposed step size: 0.0007770428 New energy: -10088.7413257761 LBFGS step = 0.000777043 Function value and RMS = -10088.7413257761 0.0005533323 after 37 LBFGS steps Proposed step size: 0.0005379919 New energy: -10088.7413262017 LBFGS step = 0.000537992 Function value and RMS = -10088.7413262017 0.0004115390 after 38 LBFGS steps Proposed step size: 0.0019006509 New energy: -10088.7413270175 LBFGS step = 0.001900651 Function value and RMS = -10088.7413270175 0.0005355136 after 39 LBFGS steps Proposed step size: 0.0007535637 New energy: -10088.7413273742 LBFGS step = 0.000753564 Function value and RMS = -10088.7413273742 0.0005815383 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003672994 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0005815 Beginning of optimization cycle 68. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.84267 -7.79741 -7.88792 -10088.741331310943 -10088.741331280209 -10088.741327374242 Predicted gradient component = -0.0000153668 Function value and RMS = -7.7974134575 0.0015719599 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1018746441 ,factor on device: 0.1018746441 ,G norm: 0.1018746441 Proposed step size: 0.0101874644 D,D2,D3,E+,E-,E = -7.77468 -7.79544 -7.75392 -10088.741331275553 -10088.741331247613 -10088.741327374242 Predicted gradient component = -0.0000139698 New energy: -7.7954370397 Function increased from -7.7974134575 to -7.7954370397 - reducing step size to 0.0001037844 D,D2,D3,E+,E-,E = -7.82404 -7.79740 -7.85068 -10088.741331302561 -10088.741331269965 -10088.741327374242 Predicted gradient component = -0.0000162981 New energy: -7.7974002227 LBFGS step = 0.000103784 Function value and RMS = -7.7974002227 0.0052323044 after 1 LBFGS steps Eigenvalue % change = 0.000169733 Proposed step size: 0.000074794 D,D2,D3,E+,E-,E = -7.83987 -7.79741 -7.88233 -10088.741331317462 -10088.741331270896 -10088.741327374242 Predicted gradient component = -0.0000232831 New energy: -7.7974123674 LBFGS step = 0.000074794 Function value and RMS = -7.7974123674 0.0003418534 after 2 LBFGS steps Eigenvalue % change = 0.000155753 Proposed step size: 0.000004567 D,D2,D3,E+,E-,E = -7.83335 -7.79741 -7.86930 -10088.741331305355 -10088.741331276484 -10088.741327374242 Predicted gradient component = -0.0000144355 New energy: -7.7974124629 LBFGS step = 0.000004567 Function value and RMS = -7.7974124629 0.0002715664 after 3 LBFGS steps Eigenvalue % change = 0.000001224 Diagonal inverse Hessian elements = 0.0002795347 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.797412 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.797412 -0.000000 0.500000 0.000111 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7413273491 0.0005815383 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001800337 New energy: -10088.7413277542 LBFGS step = 0.000180034 Function value and RMS = -10088.7413277542 0.0004048499 after 1 LBFGS steps Proposed step size: 0.0012568591 New energy: -10088.7413284369 LBFGS step = 0.001256859 Function value and RMS = -10088.7413284369 0.0003180254 after 2 LBFGS steps Proposed step size: 0.0006284851 New energy: -10088.7413288057 LBFGS step = 0.000628485 Function value and RMS = -10088.7413288057 0.0003668357 after 3 LBFGS steps Proposed step size: 0.0020338794 New energy: -10088.7413295042 LBFGS step = 0.002033879 Function value and RMS = -10088.7413295042 0.0004324218 after 4 LBFGS steps Proposed step size: 0.0008029393 New energy: -10088.7413300360 LBFGS step = 0.000802939 Function value and RMS = -10088.7413300360 0.0005002964 after 5 LBFGS steps Proposed step size: 0.0001187447 New energy: -10088.7413303154 LBFGS step = 0.000118745 Function value and RMS = -10088.7413303154 0.0003795783 after 6 LBFGS steps Proposed step size: 0.0004227563 New energy: -10088.7413309170 LBFGS step = 0.000422756 Function value and RMS = -10088.7413309170 0.0003350616 after 7 LBFGS steps Proposed step size: 0.0009161631 New energy: -10088.7413313501 LBFGS step = 0.000916163 Function value and RMS = -10088.7413313501 0.0004480558 after 8 LBFGS steps Proposed step size: 0.0010119584 New energy: -10088.7413318148 LBFGS step = 0.001011958 Function value and RMS = -10088.7413318148 0.0003857472 after 9 LBFGS steps Proposed step size: 0.0016033477 New energy: -10088.7413324444 LBFGS step = 0.001603348 Function value and RMS = -10088.7413324444 0.0004816621 after 10 LBFGS steps Proposed step size: 0.0009237683 New energy: -10088.7413328970 LBFGS step = 0.000923768 Function value and RMS = -10088.7413328970 0.0004549291 after 11 LBFGS steps Proposed step size: 0.0002713273 New energy: -10088.7413332881 LBFGS step = 0.000271327 Function value and RMS = -10088.7413332881 0.0003492108 after 12 LBFGS steps Proposed step size: 0.0004780917 New energy: -10088.7413339121 LBFGS step = 0.000478092 Function value and RMS = -10088.7413339121 0.0003278500 after 13 LBFGS steps Proposed step size: 0.0010318432 New energy: -10088.7413342968 LBFGS step = 0.001031843 Function value and RMS = -10088.7413342968 0.0006319488 after 14 LBFGS steps Proposed step size: 0.0007945838 New energy: -10088.7413348015 LBFGS step = 0.000794584 Function value and RMS = -10088.7413348015 0.0004055705 after 15 LBFGS steps Proposed step size: 0.0013609034 New energy: -10088.7413354404 LBFGS step = 0.001360903 Function value and RMS = -10088.7413354404 0.0003216234 after 16 LBFGS steps Proposed step size: 0.0009867148 New energy: -10088.7413358241 LBFGS step = 0.000986715 Function value and RMS = -10088.7413358241 0.0004592550 after 17 LBFGS steps Proposed step size: 0.0011860029 New energy: -10088.7413364230 LBFGS step = 0.001186003 Function value and RMS = -10088.7413364230 0.0003893289 after 18 LBFGS steps Proposed step size: 0.0014923151 New energy: -10088.7413372425 LBFGS step = 0.001492315 Function value and RMS = -10088.7413372425 0.0005021663 after 19 LBFGS steps Proposed step size: 0.0018757958 New energy: -10088.7413376169 LBFGS step = 0.001875796 Function value and RMS = -10088.7413376169 0.0007706819 after 20 LBFGS steps Proposed step size: 0.0003178152 New energy: -10088.7413381487 LBFGS step = 0.000317815 Function value and RMS = -10088.7413381487 0.0003437252 after 21 LBFGS steps Proposed step size: 0.0001046093 New energy: -10088.7413386311 LBFGS step = 0.000104609 Function value and RMS = -10088.7413386311 0.0003322659 after 22 LBFGS steps Proposed step size: 0.0009402258 New energy: -10088.7413393250 LBFGS step = 0.000940226 Function value and RMS = -10088.7413393250 0.0004200147 after 23 LBFGS steps Proposed step size: 0.0021286177 New energy: -10088.7413396882 LBFGS step = 0.002128618 Function value and RMS = -10088.7413396882 0.0009594720 after 24 LBFGS steps Proposed step size: 0.0012219219 New energy: -10088.7413404314 LBFGS step = 0.001221922 Function value and RMS = -10088.7413404314 0.0004045138 after 25 LBFGS steps Proposed step size: 0.0010472782 New energy: -10088.7413409688 LBFGS step = 0.001047278 Function value and RMS = -10088.7413409688 0.0003207992 after 26 LBFGS steps Proposed step size: 0.0013909331 New energy: -10088.7413415536 LBFGS step = 0.001390933 Function value and RMS = -10088.7413415536 0.0004274092 after 27 LBFGS steps Proposed step size: 0.0018136530 New energy: -10088.7413423071 LBFGS step = 0.001813653 Function value and RMS = -10088.7413423071 0.0006669281 after 28 LBFGS steps Proposed step size: 0.0018411553 New energy: -10088.7413430782 LBFGS step = 0.001841155 Function value and RMS = -10088.7413430782 0.0004385496 after 29 LBFGS steps Proposed step size: 0.0002658718 New energy: -10088.7413435662 LBFGS step = 0.000265872 Function value and RMS = -10088.7413435662 0.0003203216 after 30 LBFGS steps Proposed step size: 0.0005295454 New energy: -10088.7413441902 LBFGS step = 0.000529545 Function value and RMS = -10088.7413441902 0.0005487812 after 31 LBFGS steps Proposed step size: 0.0006928638 New energy: -10088.7413446736 LBFGS step = 0.000692864 Function value and RMS = -10088.7413446736 0.0005000946 after 32 LBFGS steps Proposed step size: 0.0009683991 New energy: -10088.7413451858 LBFGS step = 0.000968399 Function value and RMS = -10088.7413451858 0.0004305306 after 33 LBFGS steps Proposed step size: 0.0029108092 New energy: -10088.7413461572 LBFGS step = 0.002910809 Function value and RMS = -10088.7413461572 0.0005234371 after 34 LBFGS steps Proposed step size: 0.0019566786 New energy: -10088.7413463658 LBFGS step = 0.001956679 Function value and RMS = -10088.7413463658 0.0008495249 after 35 LBFGS steps Proposed step size: 0.0003301509 New energy: -10088.7413469171 LBFGS step = 0.000330151 Function value and RMS = -10088.7413469171 0.0004184834 after 36 LBFGS steps Proposed step size: 0.0000705620 New energy: -10088.7413473390 LBFGS step = 0.000070562 Function value and RMS = -10088.7413473390 0.0003195497 after 37 LBFGS steps Proposed step size: 0.0004936321 New energy: -10088.7413478987 LBFGS step = 0.000493632 Function value and RMS = -10088.7413478987 0.0004204029 after 38 LBFGS steps Proposed step size: 0.0012282493 New energy: -10088.7413486606 LBFGS step = 0.001228249 Function value and RMS = -10088.7413486606 0.0004390833 after 39 LBFGS steps Proposed step size: 0.0035076119 New energy: -10088.7413478624 LBFGS step = 0.003507612 Function value and RMS = -10088.7413478624 0.0018874710 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003986132 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0018875 Beginning of optimization cycle 69. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.92835 -7.79733 -8.05937 -10088.741351847537 -10088.741351805627 -10088.741347862408 Predicted gradient component = -0.0000209548 Function value and RMS = -7.7973301951 0.0024517690 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1588927901 ,factor on device: 0.1588927901 ,G norm: 0.1588927901 Proposed step size: 0.0158892790 D,D2,D3,E+,E-,E = -7.85571 -7.78411 -7.92730 -10088.741351814009 -10088.741351766512 -10088.741347862408 Predicted gradient component = -0.0000237487 New energy: -7.7841082915 Function increased from -7.7973301951 to -7.7841082915 - reducing step size to 0.0002524692 D,D2,D3,E+,E-,E = -7.88271 -7.79723 -7.96819 -10088.741351787932 -10088.741351819597 -10088.741347862408 Predicted gradient component = 0.0000158325 New energy: -7.7972341057 LBFGS step = 0.000252469 Function value and RMS = -7.7972341057 0.0147813280 after 1 LBFGS steps Eigenvalue % change = 0.001232352 Proposed step size: 0.000213345 D,D2,D3,E+,E-,E = -7.87806 -7.79733 -7.95878 -10088.741351820529 -10088.741351782344 -10088.741347862408 Predicted gradient component = -0.0000190921 New energy: -7.7973334368 LBFGS step = 0.000213345 Function value and RMS = -7.7973334368 0.0004453598 after 2 LBFGS steps Eigenvalue % change = 0.001273911 Proposed step size: 0.000006466 D,D2,D3,E+,E-,E = -7.88271 -7.79733 -7.96809 -10088.741351829842 -10088.741351777688 -10088.741347862408 Predicted gradient component = -0.0000260770 New energy: -7.7973336221 LBFGS step = 0.000006466 Function value and RMS = -7.7973336221 0.0003712349 after 3 LBFGS steps Eigenvalue % change = 0.000002376 Proposed step size: 0.000048334 D,D2,D3,E+,E-,E = -7.86316 -7.79733 -7.92898 -10088.741351819597 -10088.741351768374 -10088.741347862408 Predicted gradient component = -0.0000256114 New energy: -7.7973341182 LBFGS step = 0.000048334 Function value and RMS = -7.7973341182 0.0005830461 after 4 LBFGS steps Eigenvalue % change = 0.000006363 Proposed step size: 0.000031684 D,D2,D3,E+,E-,E = -7.87154 -7.79733 -7.94574 -10088.741351807490 -10088.741351788864 -10088.741347862408 Predicted gradient component = -0.0000093132 New energy: -7.7973339329 LBFGS step = 0.000031684 Function value and RMS = -7.7973339329 0.0011539137 after 5 LBFGS steps Eigenvalue % change = 0.000002377 Proposed step size: 0.000018290 D,D2,D3,E+,E-,E = -7.91438 -7.79733 -8.03142 -10088.741351841018 -10088.741351798177 -10088.741347862408 Predicted gradient component = -0.0000214204 New energy: -7.7973343335 LBFGS step = 0.000018290 Function value and RMS = -7.7973343335 0.0002662208 after 6 LBFGS steps Eigenvalue % change = 0.000005137 Diagonal inverse Hessian elements = 0.0001644566 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.797334 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797334 0.000000 0.500000 0.000018 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7413478810 0.0018874710 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001221492 New energy: -10088.7413499579 LBFGS step = 0.000122149 Function value and RMS = -10088.7413499579 0.0003922103 after 1 LBFGS steps Proposed step size: 0.0002865237 New energy: -10088.7413503192 LBFGS step = 0.000286524 Function value and RMS = -10088.7413503192 0.0002648119 after 2 LBFGS steps Proposed step size: 0.0012268207 New energy: -10088.7413509004 LBFGS step = 0.001226821 Function value and RMS = -10088.7413509004 0.0003404150 after 3 LBFGS steps Proposed step size: 0.0012473884 New energy: -10088.7413515123 LBFGS step = 0.001247388 Function value and RMS = -10088.7413515123 0.0004114300 after 4 LBFGS steps Proposed step size: 0.0034850743 New energy: -10088.7413512887 LBFGS step = 0.003485074 Function value and RMS = -10088.7413512887 0.0013455478 after 5 LBFGS steps Proposed step size: 0.0010401122 New energy: -10088.7413525693 LBFGS step = 0.001040112 Function value and RMS = -10088.7413525693 0.0002933898 after 6 LBFGS steps Proposed step size: 0.0001504163 New energy: -10088.7413528394 LBFGS step = 0.000150416 Function value and RMS = -10088.7413528394 0.0002679783 after 7 LBFGS steps Proposed step size: 0.0004338742 New energy: -10088.7413534196 LBFGS step = 0.000433874 Function value and RMS = -10088.7413534196 0.0003477305 after 8 LBFGS steps Proposed step size: 0.0016344383 New energy: -10088.7413537120 LBFGS step = 0.001634438 Function value and RMS = -10088.7413537120 0.0010183998 after 9 LBFGS steps Proposed step size: 0.0007773667 New energy: -10088.7413544599 LBFGS step = 0.000777367 Function value and RMS = -10088.7413544599 0.0003829833 after 10 LBFGS steps Proposed step size: 0.0009585496 New energy: -10088.7413548436 LBFGS step = 0.000958550 Function value and RMS = -10088.7413548436 0.0002737146 after 11 LBFGS steps Proposed step size: 0.0012560448 New energy: -10088.7413552245 LBFGS step = 0.001256045 Function value and RMS = -10088.7413552245 0.0003207769 after 12 LBFGS steps Proposed step size: 0.0013446733 New energy: -10088.7413557852 LBFGS step = 0.001344673 Function value and RMS = -10088.7413557852 0.0003887277 after 13 LBFGS steps Proposed step size: 0.0027815652 New energy: -10088.7413554909 LBFGS step = 0.002781565 Function value and RMS = -10088.7413554909 0.0012258858 after 14 LBFGS steps Proposed step size: 0.0010894299 New energy: -10088.7413565777 LBFGS step = 0.001089430 Function value and RMS = -10088.7413565777 0.0002723612 after 15 LBFGS steps Proposed step size: 0.0003219758 New energy: -10088.7413568348 LBFGS step = 0.000321976 Function value and RMS = -10088.7413568348 0.0002423997 after 16 LBFGS steps Proposed step size: 0.0000767504 New energy: -10088.7413572455 LBFGS step = 0.000076750 Function value and RMS = -10088.7413572455 0.0003235634 after 17 LBFGS steps Proposed step size: 0.0007920197 New energy: -10088.7413576245 LBFGS step = 0.000792020 Function value and RMS = -10088.7413576245 0.0006511953 after 18 LBFGS steps Proposed step size: 0.0012505644 New energy: -10088.7413582103 LBFGS step = 0.001250564 Function value and RMS = -10088.7413582103 0.0003327637 after 19 LBFGS steps Proposed step size: 0.0012600184 New energy: -10088.7413584609 LBFGS step = 0.001260018 Function value and RMS = -10088.7413584609 0.0002659768 after 20 LBFGS steps Proposed step size: 0.0015229666 New energy: -10088.7413589125 LBFGS step = 0.001522967 Function value and RMS = -10088.7413589125 0.0003877887 after 21 LBFGS steps Proposed step size: 0.0014080559 New energy: -10088.7413592990 LBFGS step = 0.001408056 Function value and RMS = -10088.7413592990 0.0005363753 after 22 LBFGS steps Proposed step size: 0.0001390161 New energy: -10088.7413596297 LBFGS step = 0.000139016 Function value and RMS = -10088.7413596297 0.0003313653 after 23 LBFGS steps Proposed step size: 0.0002076331 New energy: -10088.7413602285 LBFGS step = 0.000207633 Function value and RMS = -10088.7413602285 0.0002862015 after 24 LBFGS steps Proposed step size: 0.0002415665 New energy: -10088.7413603980 LBFGS step = 0.000241566 Function value and RMS = -10088.7413603980 0.0003910112 after 25 LBFGS steps Proposed step size: 0.0007608622 New energy: -10088.7413609214 LBFGS step = 0.000760862 Function value and RMS = -10088.7413609214 0.0003622754 after 26 LBFGS steps Proposed step size: 0.0017437065 New energy: -10088.7413613601 LBFGS step = 0.001743707 Function value and RMS = -10088.7413613601 0.0006403452 after 27 LBFGS steps Proposed step size: 0.0014416213 New energy: -10088.7413619393 LBFGS step = 0.001441621 Function value and RMS = -10088.7413619393 0.0003075859 after 28 LBFGS steps Proposed step size: 0.0006523321 New energy: -10088.7413622504 LBFGS step = 0.000652332 Function value and RMS = -10088.7413622504 0.0002879249 after 29 LBFGS steps Proposed step size: 0.0009134972 New energy: -10088.7413627692 LBFGS step = 0.000913497 Function value and RMS = -10088.7413627692 0.0004735172 after 30 LBFGS steps Proposed step size: 0.0012855551 New energy: -10088.7413631901 LBFGS step = 0.001285555 Function value and RMS = -10088.7413631901 0.0005242705 after 31 LBFGS steps Proposed step size: 0.0001011040 New energy: -10088.7413636083 LBFGS step = 0.000101104 Function value and RMS = -10088.7413636083 0.0003342209 after 32 LBFGS steps Proposed step size: 0.0005029233 New energy: -10088.7413642528 LBFGS step = 0.000502923 Function value and RMS = -10088.7413642528 0.0003458534 after 33 LBFGS steps Proposed step size: 0.0010125394 New energy: -10088.7413646597 LBFGS step = 0.001012539 Function value and RMS = -10088.7413646597 0.0005097063 after 34 LBFGS steps Proposed step size: 0.0015282428 New energy: -10088.7413652632 LBFGS step = 0.001528243 Function value and RMS = -10088.7413652632 0.0003979367 after 35 LBFGS steps Proposed step size: 0.0020923164 New energy: -10088.7413657559 LBFGS step = 0.002092316 Function value and RMS = -10088.7413657559 0.0007216135 after 36 LBFGS steps Proposed step size: 0.0009790975 New energy: -10088.7413664488 LBFGS step = 0.000979098 Function value and RMS = -10088.7413664488 0.0003360071 after 37 LBFGS steps Proposed step size: 0.0002681283 New energy: -10088.7413667785 LBFGS step = 0.000268128 Function value and RMS = -10088.7413667785 0.0003396030 after 38 LBFGS steps Proposed step size: 0.0008880727 New energy: -10088.7413674938 LBFGS step = 0.000888073 Function value and RMS = -10088.7413674938 0.0004481716 after 39 LBFGS steps Proposed step size: 0.0020330227 New energy: -10088.7413673019 LBFGS step = 0.002033023 Function value and RMS = -10088.7413673019 0.0012831833 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004058456 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0012832 Beginning of optimization cycle 70. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81752 -7.79631 -7.83874 -10088.741371206008 -10088.741371215321 -10088.741367301904 Predicted gradient component = 0.0000046566 Function value and RMS = -7.7963051008 0.0031367444 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.2032842715 ,factor on device: 0.2032842715 ,G norm: 0.2032842715 Proposed step size: 0.0203284272 D,D2,D3,E+,E-,E = -7.78213 -7.76073 -7.80354 -10088.741371165961 -10088.741371219978 -10088.741367301904 Predicted gradient component = 0.0000270084 New energy: -7.7607263151 Function increased from -7.7963051008 to -7.7607263151 - reducing step size to 0.0004132450 D,D2,D3,E+,E-,E = -7.77561 -7.79603 -7.75520 -10088.741371152923 -10088.741371226497 -10088.741367301904 Predicted gradient component = 0.0000367872 New energy: -7.7960251505 LBFGS step = 0.000413245 Function value and RMS = -7.7960251505 0.0249057677 after 1 LBFGS steps Eigenvalue % change = 0.003590936 Proposed step size: 0.000363181 D,D2,D3,E+,E-,E = -7.82963 -7.79631 -7.86295 -10088.741371196695 -10088.741371236742 -10088.741367301904 Predicted gradient component = 0.0000200234 New energy: -7.7963104122 LBFGS step = 0.000363181 Function value and RMS = -7.7963104122 0.0005328239 after 2 LBFGS steps Eigenvalue % change = 0.003658932 Proposed step size: 0.000007775 D,D2,D3,E+,E-,E = -7.81938 -7.79631 -7.84246 -10088.741371184587 -10088.741371238604 -10088.741367301904 Predicted gradient component = 0.0000270084 New energy: -7.7963106348 LBFGS step = 0.000007775 Function value and RMS = -7.7963106348 0.0004517360 after 3 LBFGS steps Eigenvalue % change = 0.000002855 Proposed step size: 0.000066159 D,D2,D3,E+,E-,E = -7.79424 -7.79631 -7.79217 -10088.741371184587 -10088.741371213458 -10088.741367301904 Predicted gradient component = 0.0000144355 New energy: -7.7963115208 LBFGS step = 0.000066159 Function value and RMS = -7.7963115208 0.0008954295 after 4 LBFGS steps Eigenvalue % change = 0.000011364 Proposed step size: 0.000039815 D,D2,D3,E+,E-,E = -7.79796 -7.79631 -7.79962 -10088.741371167824 -10088.741371233948 -10088.741367301904 Predicted gradient component = 0.0000330620 New energy: -7.7963116194 LBFGS step = 0.000039815 Function value and RMS = -7.7963116194 0.0011453007 after 5 LBFGS steps Eigenvalue % change = 0.000001264 Proposed step size: 0.000018003 D,D2,D3,E+,E-,E = -7.80262 -7.79631 -7.80893 -10088.741371187381 -10088.741371219046 -10088.741367301904 Predicted gradient component = 0.0000158325 New energy: -7.7963120244 LBFGS step = 0.000018003 Function value and RMS = -7.7963120244 0.0003860511 after 6 LBFGS steps Eigenvalue % change = 0.000005195 Proposed step size: 0.000007785 D,D2,D3,E+,E-,E = -7.76723 -7.79631 -7.73815 -10088.741371168755 -10088.741371202283 -10088.741367301904 Predicted gradient component = 0.0000167638 New energy: -7.7963121909 LBFGS step = 0.000007785 Function value and RMS = -7.7963121909 0.0002778018 after 7 LBFGS steps Eigenvalue % change = 0.000002136 Diagonal inverse Hessian elements = 0.0002406806 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.796312 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.796312 0.000000 0.500000 0.000159 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7413673354 0.0012831833 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0003187744 New energy: -10088.7413683645 LBFGS step = 0.000318774 Function value and RMS = -10088.7413683645 0.0003725591 after 1 LBFGS steps Proposed step size: 0.0002993719 New energy: -10088.7413686384 LBFGS step = 0.000299372 Function value and RMS = -10088.7413686384 0.0002710796 after 2 LBFGS steps Proposed step size: 0.0011384522 New energy: -10088.7413692074 LBFGS step = 0.001138452 Function value and RMS = -10088.7413692074 0.0003701451 after 3 LBFGS steps Proposed step size: 0.0012776249 New energy: -10088.7413697140 LBFGS step = 0.001277625 Function value and RMS = -10088.7413697140 0.0004110129 after 4 LBFGS steps Proposed step size: 0.0032430603 New energy: -10088.7413692512 LBFGS step = 0.003243060 Function value and RMS = -10088.7413692512 0.0016912033 after 5 LBFGS steps Proposed step size: 0.0002116433 New energy: -10088.7413709145 LBFGS step = 0.000211643 Function value and RMS = -10088.7413709145 0.0003682976 after 6 LBFGS steps Proposed step size: 0.0000457964 New energy: -10088.7413712246 LBFGS step = 0.000045796 Function value and RMS = -10088.7413712246 0.0002536141 after 7 LBFGS steps Proposed step size: 0.0005744375 New energy: -10088.7413717601 LBFGS step = 0.000574437 Function value and RMS = -10088.7413717601 0.0003286390 after 8 LBFGS steps Proposed step size: 0.0009990258 New energy: -10088.7413722789 LBFGS step = 0.000999026 Function value and RMS = -10088.7413722789 0.0004170667 after 9 LBFGS steps Proposed step size: 0.0025280135 New energy: -10088.7413725778 LBFGS step = 0.002528013 Function value and RMS = -10088.7413725778 0.0007740779 after 10 LBFGS steps Proposed step size: 0.0001824963 New energy: -10088.7413732531 LBFGS step = 0.000182496 Function value and RMS = -10088.7413732531 0.0002696460 after 11 LBFGS steps Proposed step size: 0.0000988861 New energy: -10088.7413734188 LBFGS step = 0.000098886 Function value and RMS = -10088.7413734188 0.0002863083 after 12 LBFGS steps Proposed step size: 0.0006051833 New energy: -10088.7413738575 LBFGS step = 0.000605183 Function value and RMS = -10088.7413738575 0.0003869060 after 13 LBFGS steps Proposed step size: 0.0016198490 New energy: -10088.7413741089 LBFGS step = 0.001619849 Function value and RMS = -10088.7413741089 0.0010108596 after 14 LBFGS steps Proposed step size: 0.0005664754 New energy: -10088.7413747953 LBFGS step = 0.000566475 Function value and RMS = -10088.7413747953 0.0003672758 after 15 LBFGS steps Proposed step size: 0.0005563063 New energy: -10088.7413751343 LBFGS step = 0.000556306 Function value and RMS = -10088.7413751343 0.0002699956 after 16 LBFGS steps Proposed step size: 0.0008634329 New energy: -10088.7413755041 LBFGS step = 0.000863433 Function value and RMS = -10088.7413755041 0.0003272244 after 17 LBFGS steps Proposed step size: 0.0012082425 New energy: -10088.7413760349 LBFGS step = 0.001208242 Function value and RMS = -10088.7413760349 0.0003845476 after 18 LBFGS steps Proposed step size: 0.0027611466 New energy: -10088.7413756242 LBFGS step = 0.002761147 Function value and RMS = -10088.7413756242 0.0014668011 after 19 LBFGS steps Proposed step size: 0.0005917630 New energy: -10088.7413770212 LBFGS step = 0.000591763 Function value and RMS = -10088.7413770212 0.0003183468 after 20 LBFGS steps Proposed step size: 0.0001212770 New energy: -10088.7413771721 LBFGS step = 0.000121277 Function value and RMS = -10088.7413771721 0.0002453279 after 21 LBFGS steps Proposed step size: 0.0003326243 New energy: -10088.7413776359 LBFGS step = 0.000332624 Function value and RMS = -10088.7413776359 0.0003195182 after 22 LBFGS steps Proposed step size: 0.0009121235 New energy: -10088.7413781350 LBFGS step = 0.000912123 Function value and RMS = -10088.7413781350 0.0003842475 after 23 LBFGS steps Proposed step size: 0.0028238879 New energy: -10088.7413775688 LBFGS step = 0.002823888 Function value and RMS = -10088.7413775688 0.0015216326 after 24 LBFGS steps Proposed step size: 0.0002237958 New energy: -10088.7413790943 LBFGS step = 0.000223796 Function value and RMS = -10088.7413790943 0.0003228020 after 25 LBFGS steps Proposed step size: 0.0002556948 New energy: -10088.7413792303 LBFGS step = 0.000255695 Function value and RMS = -10088.7413792303 0.0002467896 after 26 LBFGS steps Proposed step size: 0.0010275611 New energy: -10088.7413797053 LBFGS step = 0.001027561 Function value and RMS = -10088.7413797053 0.0003330703 after 27 LBFGS steps Proposed step size: 0.0011382544 New energy: -10088.7413802436 LBFGS step = 0.001138254 Function value and RMS = -10088.7413802436 0.0004471264 after 28 LBFGS steps Proposed step size: 0.0024634398 New energy: -10088.7413806822 LBFGS step = 0.002463440 Function value and RMS = -10088.7413806822 0.0007131168 after 29 LBFGS steps Proposed step size: 0.0001058163 New energy: -10088.7413812689 LBFGS step = 0.000105816 Function value and RMS = -10088.7413812689 0.0003025435 after 30 LBFGS steps Proposed step size: 0.0000914396 New energy: -10088.7413815949 LBFGS step = 0.000091440 Function value and RMS = -10088.7413815949 0.0003260766 after 31 LBFGS steps Proposed step size: 0.0004551243 New energy: -10088.7413819795 LBFGS step = 0.000455124 Function value and RMS = -10088.7413819795 0.0004048679 after 32 LBFGS steps Proposed step size: 0.0016481875 New energy: -10088.7413823996 LBFGS step = 0.001648187 Function value and RMS = -10088.7413823996 0.0008977655 after 33 LBFGS steps Proposed step size: 0.0010534221 New energy: -10088.7413830580 LBFGS step = 0.001053422 Function value and RMS = -10088.7413830580 0.0003746006 after 34 LBFGS steps Proposed step size: 0.0009094604 New energy: -10088.7413834808 LBFGS step = 0.000909460 Function value and RMS = -10088.7413834808 0.0002911313 after 35 LBFGS steps Proposed step size: 0.0011505298 New energy: -10088.7413838832 LBFGS step = 0.001150530 Function value and RMS = -10088.7413838832 0.0003617691 after 36 LBFGS steps Proposed step size: 0.0013976683 New energy: -10088.7413844792 LBFGS step = 0.001397668 Function value and RMS = -10088.7413844792 0.0004991020 after 37 LBFGS steps Proposed step size: 0.0023083217 New energy: -10088.7413850240 LBFGS step = 0.002308322 Function value and RMS = -10088.7413850240 0.0006427639 after 38 LBFGS steps Proposed step size: 0.0001690236 New energy: -10088.7413855959 LBFGS step = 0.000169024 Function value and RMS = -10088.7413855959 0.0003067796 after 39 LBFGS steps Proposed step size: 0.0002476483 New energy: -10088.7413858613 LBFGS step = 0.000247648 Function value and RMS = -10088.7413858613 0.0003435319 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008406365 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0003435 Beginning of optimization cycle 71. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.79517 -7.79742 -7.79292 -10088.741389730014 -10088.741389787756 -10088.741385861300 Predicted gradient component = 0.0000288710 Function value and RMS = -7.7974159241 0.0011919272 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0772457082 ,factor on device: 0.0772457082 ,G norm: 0.0772457082 Proposed step size: 0.0077245708 D,D2,D3,E+,E-,E = -7.79890 -7.79700 -7.80079 -10088.741389736533 -10088.741389784962 -10088.741385861300 Predicted gradient component = 0.0000242144 New energy: -7.7970006415 LBFGS step = 0.000596690 Function value and RMS = -7.7970006415 0.0272199683 after 1 LBFGS steps Eigenvalue % change = 0.005326183 Proposed step size: 0.000558551 D,D2,D3,E+,E-,E = -7.77002 -7.79742 -7.74263 -10088.741389735602 -10088.741389757022 -10088.741385861300 Predicted gradient component = 0.0000107102 New energy: -7.7974175668 LBFGS step = 0.000558551 Function value and RMS = -7.7974175668 0.0005004097 after 2 LBFGS steps Eigenvalue % change = 0.005346967 Proposed step size: 0.000009894 D,D2,D3,E+,E-,E = -7.77747 -7.79742 -7.75753 -10088.741389720701 -10088.741389779374 -10088.741385861300 Predicted gradient component = 0.0000293367 New energy: -7.7974178163 LBFGS step = 0.000009894 Function value and RMS = -7.7974178163 0.0004164987 after 3 LBFGS steps Eigenvalue % change = 0.000003200 Proposed step size: 0.000067047 D,D2,D3,E+,E-,E = -7.78120 -7.79742 -7.76498 -10088.741389726289 -10088.741389777511 -10088.741385861300 Predicted gradient component = 0.0000256114 New energy: -7.7974184602 LBFGS step = 0.000067047 Function value and RMS = -7.7974184602 0.0007393413 after 4 LBFGS steps Eigenvalue % change = 0.000008257 Proposed step size: 0.000032222 D,D2,D3,E+,E-,E = -7.78120 -7.79742 -7.76498 -10088.741389736533 -10088.741389767267 -10088.741385861300 Predicted gradient component = 0.0000153668 New energy: -7.7974186782 LBFGS step = 0.000032222 Function value and RMS = -7.7974186782 0.0008654356 after 5 LBFGS steps Eigenvalue % change = 0.000002796 Proposed step size: 0.000010407 D,D2,D3,E+,E-,E = -7.78679 -7.79742 -7.77616 -10088.741389730014 -10088.741389779374 -10088.741385861300 Predicted gradient component = 0.0000246800 New energy: -7.7974189295 LBFGS step = 0.000010407 Function value and RMS = -7.7974189295 0.0003834682 after 6 LBFGS steps Eigenvalue % change = 0.000003223 Proposed step size: 0.000010532 D,D2,D3,E+,E-,E = -7.77747 -7.79742 -7.75753 -10088.741389738396 -10088.741389761679 -10088.741385861300 Predicted gradient component = 0.0000116415 New energy: -7.7974190961 LBFGS step = 0.000010532 Function value and RMS = -7.7974190961 0.0002416347 after 7 LBFGS steps Eigenvalue % change = 0.000002137 Diagonal inverse Hessian elements = 0.0002207787 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.797419 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.797419 0.000000 0.500000 0.000126 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7413858706 0.0003435319 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0003961475 New energy: -10088.7413863633 LBFGS step = 0.000396147 Function value and RMS = -10088.7413863633 0.0004128650 after 1 LBFGS steps Proposed step size: 0.0017637436 New energy: -10088.7413866771 LBFGS step = 0.001763744 Function value and RMS = -10088.7413866771 0.0009229855 after 2 LBFGS steps Proposed step size: 0.0009743901 New energy: -10088.7413874213 LBFGS step = 0.000974390 Function value and RMS = -10088.7413874213 0.0003315572 after 3 LBFGS steps Proposed step size: 0.0007944913 New energy: -10088.7413876615 LBFGS step = 0.000794491 Function value and RMS = -10088.7413876615 0.0002863229 after 4 LBFGS steps Proposed step size: 0.0012124907 New energy: -10088.7413880844 LBFGS step = 0.001212491 Function value and RMS = -10088.7413880844 0.0003444727 after 5 LBFGS steps Proposed step size: 0.0013991078 New energy: -10088.7413886497 LBFGS step = 0.001399108 Function value and RMS = -10088.7413886497 0.0005297115 after 6 LBFGS steps Proposed step size: 0.0016122874 New energy: -10088.7413891861 LBFGS step = 0.001612287 Function value and RMS = -10088.7413891861 0.0004245282 after 7 LBFGS steps Proposed step size: 0.0001119662 New energy: -10088.7413895484 LBFGS step = 0.000111966 Function value and RMS = -10088.7413895484 0.0002889668 after 8 LBFGS steps Proposed step size: 0.0002128391 New energy: -10088.7413900867 LBFGS step = 0.000212839 Function value and RMS = -10088.7413900867 0.0003826610 after 9 LBFGS steps Proposed step size: 0.0006746164 New energy: -10088.7413904909 LBFGS step = 0.000674616 Function value and RMS = -10088.7413904909 0.0005104907 after 10 LBFGS steps Proposed step size: 0.0014914635 New energy: -10088.7413910264 LBFGS step = 0.001491463 Function value and RMS = -10088.7413910264 0.0004018331 after 11 LBFGS steps Proposed step size: 0.0024701649 New energy: -10088.7413914585 LBFGS step = 0.002470165 Function value and RMS = -10088.7413914585 0.0008820772 after 12 LBFGS steps Proposed step size: 0.0007539328 New energy: -10088.7413920593 LBFGS step = 0.000753933 Function value and RMS = -10088.7413920593 0.0003574641 after 13 LBFGS steps Proposed step size: 0.0002087282 New energy: -10088.7413923489 LBFGS step = 0.000208728 Function value and RMS = -10088.7413923489 0.0003172217 after 14 LBFGS steps Proposed step size: 0.0006802051 New energy: -10088.7413929226 LBFGS step = 0.000680205 Function value and RMS = -10088.7413929226 0.0003706583 after 15 LBFGS steps Proposed step size: 0.0011146837 New energy: -10088.7413932774 LBFGS step = 0.001114684 Function value and RMS = -10088.7413932774 0.0006779427 after 16 LBFGS steps Proposed step size: 0.0007257987 New energy: -10088.7413938101 LBFGS step = 0.000725799 Function value and RMS = -10088.7413938101 0.0003591706 after 17 LBFGS steps Proposed step size: 0.0007193282 New energy: -10088.7413942972 LBFGS step = 0.000719328 Function value and RMS = -10088.7413942972 0.0002792899 after 18 LBFGS steps Proposed step size: 0.0009205873 New energy: -10088.7413946697 LBFGS step = 0.000920587 Function value and RMS = -10088.7413946697 0.0003977239 after 19 LBFGS steps Proposed step size: 0.0013202400 New energy: -10088.7413950292 LBFGS step = 0.001320240 Function value and RMS = -10088.7413950292 0.0004836251 after 20 LBFGS steps Proposed step size: 0.0007031369 New energy: -10088.7413954828 LBFGS step = 0.000703137 Function value and RMS = -10088.7413954828 0.0003284364 after 21 LBFGS steps Proposed step size: 0.0012407723 New energy: -10088.7413961506 LBFGS step = 0.001240772 Function value and RMS = -10088.7413961506 0.0003539959 after 22 LBFGS steps Proposed step size: 0.0009668300 New energy: -10088.7413964514 LBFGS step = 0.000966830 Function value and RMS = -10088.7413964514 0.0005643722 after 23 LBFGS steps Proposed step size: 0.0006585813 New energy: -10088.7413968975 LBFGS step = 0.000658581 Function value and RMS = -10088.7413968975 0.0003788233 after 24 LBFGS steps Proposed step size: 0.0010498554 New energy: -10088.7413975075 LBFGS step = 0.001049855 Function value and RMS = -10088.7413975075 0.0003381476 after 25 LBFGS steps Proposed step size: 0.0008571000 New energy: -10088.7413980244 LBFGS step = 0.000857100 Function value and RMS = -10088.7413980244 0.0005101621 after 26 LBFGS steps Proposed step size: 0.0006890668 New energy: -10088.7413983997 LBFGS step = 0.000689067 Function value and RMS = -10088.7413983997 0.0003942975 after 27 LBFGS steps Proposed step size: 0.0013470770 New energy: -10088.7413990898 LBFGS step = 0.001347077 Function value and RMS = -10088.7413990898 0.0003460170 after 28 LBFGS steps Proposed step size: 0.0013140463 New energy: -10088.7413993990 LBFGS step = 0.001314046 Function value and RMS = -10088.7413993990 0.0007145632 after 29 LBFGS steps Proposed step size: 0.0002977663 New energy: -10088.7413998609 LBFGS step = 0.000297766 Function value and RMS = -10088.7413998609 0.0003787805 after 30 LBFGS steps Proposed step size: 0.0004715905 New energy: -10088.7414003136 LBFGS step = 0.000471591 Function value and RMS = -10088.7414003136 0.0003269524 after 31 LBFGS steps Proposed step size: 0.0007383407 New energy: -10088.7414006609 LBFGS step = 0.000738341 Function value and RMS = -10088.7414006609 0.0003738760 after 32 LBFGS steps Proposed step size: 0.0013962806 New energy: -10088.7414013334 LBFGS step = 0.001396281 Function value and RMS = -10088.7414013334 0.0004358604 after 33 LBFGS steps Proposed step size: 0.0028992078 New energy: -10088.7414010018 LBFGS step = 0.002899208 Function value and RMS = -10088.7414010018 0.0012969710 after 34 LBFGS steps Proposed step size: 0.0006865889 New energy: -10088.7414022265 LBFGS step = 0.000686589 Function value and RMS = -10088.7414022265 0.0002822799 after 35 LBFGS steps Proposed step size: 0.0000207993 New energy: -10088.7414023764 LBFGS step = 0.000020799 Function value and RMS = -10088.7414023764 0.0002414913 after 36 LBFGS steps Proposed step size: 0.0006136601 New energy: -10088.7414028570 LBFGS step = 0.000613660 Function value and RMS = -10088.7414028570 0.0003284733 after 37 LBFGS steps Proposed step size: 0.0011267151 New energy: -10088.7414031653 LBFGS step = 0.001126715 Function value and RMS = -10088.7414031653 0.0006799204 after 38 LBFGS steps Proposed step size: 0.0009384041 New energy: -10088.7414037446 LBFGS step = 0.000938404 Function value and RMS = -10088.7414037446 0.0003560129 after 39 LBFGS steps Proposed step size: 0.0010342859 New energy: -10088.7414040584 LBFGS step = 0.001034286 Function value and RMS = -10088.7414040584 0.0002845780 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007128574 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0002846 Beginning of optimization cycle 72. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77375 -7.79776 -7.74974 -10088.741407919675 -10088.741407970898 -10088.741404058412 Predicted gradient component = 0.0000256114 Function value and RMS = -7.7977601976 0.0031688868 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.2053673356 ,factor on device: 0.2053673356 ,G norm: 0.2053673356 Proposed step size: 0.0205367336 D,D2,D3,E+,E-,E = -7.74674 -7.75913 -7.73436 -10088.741407930851 -10088.741407932714 -10088.741404058412 Predicted gradient component = 0.0000009313 New energy: -7.7591265992 Function increased from -7.7977601976 to -7.7591265992 - reducing step size to 0.0004217574 D,D2,D3,E+,E-,E = -7.79424 -7.79745 -7.79103 -10088.741407942958 -10088.741407968104 -10088.741404058412 Predicted gradient component = 0.0000125729 New energy: -7.7974518112 LBFGS step = 0.000421757 Function value and RMS = -7.7974518112 0.0263745803 after 1 LBFGS steps Eigenvalue % change = 0.003954963 Proposed step size: 0.000373846 D,D2,D3,E+,E-,E = -7.76164 -7.79777 -7.72552 -10088.741407930851 -10088.741407947615 -10088.741404058412 Predicted gradient component = 0.0000083819 New energy: -7.7977652289 LBFGS step = 0.000373846 Function value and RMS = -7.7977652289 0.0004575222 after 2 LBFGS steps Eigenvalue % change = 0.004019327 Proposed step size: 0.000006494 D,D2,D3,E+,E-,E = -7.82404 -7.79777 -7.85032 -10088.741407958791 -10088.741407982074 -10088.741404058412 Predicted gradient component = 0.0000116415 New energy: -7.7977654256 LBFGS step = 0.000006494 Function value and RMS = -7.7977654256 0.0003781425 after 3 LBFGS steps Eigenvalue % change = 0.000002521 Proposed step size: 0.000046250 D,D2,D3,E+,E-,E = -7.83522 -7.79777 -7.87267 -10088.741407977417 -10088.741407974623 -10088.741404058412 Predicted gradient component = -0.0000013970 New energy: -7.7977659124 LBFGS step = 0.000046250 Function value and RMS = -7.7977659124 0.0006496870 after 4 LBFGS steps Eigenvalue % change = 0.000006243 Proposed step size: 0.000030768 D,D2,D3,E+,E-,E = -7.80448 -7.79777 -7.81120 -10088.741407953203 -10088.741407968104 -10088.741404058412 Predicted gradient component = 0.0000074506 New energy: -7.7977658677 LBFGS step = 0.000030768 Function value and RMS = -7.7977658677 0.0009488298 after 5 LBFGS steps Eigenvalue % change = 0.000000573 Proposed step size: 0.000014223 D,D2,D3,E+,E-,E = -7.83801 -7.79777 -7.87826 -10088.741407968104 -10088.741407986730 -10088.741404058412 Predicted gradient component = 0.0000093132 New energy: -7.7977661557 LBFGS step = 0.000014223 Function value and RMS = -7.7977661557 0.0002812692 after 6 LBFGS steps Eigenvalue % change = 0.000003693 Diagonal inverse Hessian elements = 0.0001687207 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.797766 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797766 0.000000 0.500000 0.000228 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7414040267 0.0002845780 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0010059504 New energy: -10088.7414045213 LBFGS step = 0.001005950 Function value and RMS = -10088.7414045213 0.0003608417 after 1 LBFGS steps Proposed step size: 0.0016853259 New energy: -10088.7414048929 LBFGS step = 0.001685326 Function value and RMS = -10088.7414048929 0.0006930912 after 2 LBFGS steps Proposed step size: 0.0007676731 New energy: -10088.7414055020 LBFGS step = 0.000767673 Function value and RMS = -10088.7414055020 0.0003654562 after 3 LBFGS steps Proposed step size: 0.0002507397 New energy: -10088.7414057981 LBFGS step = 0.000250740 Function value and RMS = -10088.7414057981 0.0002949761 after 4 LBFGS steps Proposed step size: 0.0005181128 New energy: -10088.7414063141 LBFGS step = 0.000518113 Function value and RMS = -10088.7414063141 0.0003496014 after 5 LBFGS steps Proposed step size: 0.0010735633 New energy: -10088.7414066019 LBFGS step = 0.001073563 Function value and RMS = -10088.7414066019 0.0006512217 after 6 LBFGS steps Proposed step size: 0.0006673901 New energy: -10088.7414070563 LBFGS step = 0.000667390 Function value and RMS = -10088.7414070563 0.0003373802 after 7 LBFGS steps Proposed step size: 0.0007771349 New energy: -10088.7414074354 LBFGS step = 0.000777135 Function value and RMS = -10088.7414074354 0.0002743665 after 8 LBFGS steps Proposed step size: 0.0007938483 New energy: -10088.7414077278 LBFGS step = 0.000793848 Function value and RMS = -10088.7414077278 0.0003287176 after 9 LBFGS steps Proposed step size: 0.0014106788 New energy: -10088.7414080873 LBFGS step = 0.001410679 Function value and RMS = -10088.7414080873 0.0005955070 after 10 LBFGS steps Proposed step size: 0.0009551069 New energy: -10088.7414086433 LBFGS step = 0.000955107 Function value and RMS = -10088.7414086433 0.0003700203 after 11 LBFGS steps Proposed step size: 0.0003655113 New energy: -10088.7414090503 LBFGS step = 0.000365511 Function value and RMS = -10088.7414090503 0.0002983051 after 12 LBFGS steps Proposed step size: 0.0006497958 New energy: -10088.7414094890 LBFGS step = 0.000649796 Function value and RMS = -10088.7414094890 0.0004476800 after 13 LBFGS steps Proposed step size: 0.0008795494 New energy: -10088.7414099267 LBFGS step = 0.000879549 Function value and RMS = -10088.7414099267 0.0005080903 after 14 LBFGS steps Proposed step size: 0.0006852272 New energy: -10088.7414102918 LBFGS step = 0.000685227 Function value and RMS = -10088.7414102918 0.0003919861 after 15 LBFGS steps Proposed step size: 0.0022120899 New energy: -10088.7414111877 LBFGS step = 0.002212090 Function value and RMS = -10088.7414111877 0.0004440209 after 16 LBFGS steps Proposed step size: 0.0015574932 New energy: -10088.7414114159 LBFGS step = 0.001557493 Function value and RMS = -10088.7414114159 0.0007516374 after 17 LBFGS steps Proposed step size: 0.0001083366 New energy: -10088.7414117903 LBFGS step = 0.000108337 Function value and RMS = -10088.7414117903 0.0003770541 after 18 LBFGS steps Proposed step size: 0.0003195865 New energy: -10088.7414122652 LBFGS step = 0.000319587 Function value and RMS = -10088.7414122652 0.0002967984 after 19 LBFGS steps Proposed step size: 0.0008177911 New energy: -10088.7414126918 LBFGS step = 0.000817791 Function value and RMS = -10088.7414126918 0.0003933164 after 20 LBFGS steps Proposed step size: 0.0013437929 New energy: -10088.7414134201 LBFGS step = 0.001343793 Function value and RMS = -10088.7414134201 0.0004042049 after 21 LBFGS steps Proposed step size: 0.0037913467 New energy: -10088.7414120948 LBFGS step = 0.003791347 Function value and RMS = -10088.7414120948 0.0020981228 after 22 LBFGS steps Proposed step size: 0.0007026074 New energy: -10088.7414145637 LBFGS step = 0.000702607 Function value and RMS = -10088.7414145637 0.0003882463 after 23 LBFGS steps Proposed step size: 0.0001395856 New energy: -10088.7414147910 LBFGS step = 0.000139586 Function value and RMS = -10088.7414147910 0.0002615114 after 24 LBFGS steps Proposed step size: 0.0010771854 New energy: -10088.7414154205 LBFGS step = 0.001077185 Function value and RMS = -10088.7414154205 0.0003042672 after 25 LBFGS steps Proposed step size: 0.0012481766 New energy: -10088.7414159188 LBFGS step = 0.001248177 Function value and RMS = -10088.7414159188 0.0003814066 after 26 LBFGS steps Proposed step size: 0.0030801548 New energy: -10088.7414161619 LBFGS step = 0.003080155 Function value and RMS = -10088.7414161619 0.0009058159 after 27 LBFGS steps Proposed step size: 0.0003936978 New energy: -10088.7414169889 LBFGS step = 0.000393698 Function value and RMS = -10088.7414169889 0.0002884612 after 28 LBFGS steps Proposed step size: 0.0001122304 New energy: -10088.7414171528 LBFGS step = 0.000112230 Function value and RMS = -10088.7414171528 0.0002770530 after 29 LBFGS steps Proposed step size: 0.0004925789 New energy: -10088.7414177209 LBFGS step = 0.000492579 Function value and RMS = -10088.7414177209 0.0004275224 after 30 LBFGS steps Proposed step size: 0.0014438600 New energy: -10088.7414180301 LBFGS step = 0.001443860 Function value and RMS = -10088.7414180301 0.0007263533 after 31 LBFGS steps Proposed step size: 0.0006181843 New energy: -10088.7414185479 LBFGS step = 0.000618184 Function value and RMS = -10088.7414185479 0.0003271162 after 32 LBFGS steps Proposed step size: 0.0010155530 New energy: -10088.7414188767 LBFGS step = 0.001015553 Function value and RMS = -10088.7414188767 0.0002993937 after 33 LBFGS steps Proposed step size: 0.0009854568 New energy: -10088.7414192287 LBFGS step = 0.000985457 Function value and RMS = -10088.7414192287 0.0003661216 after 34 LBFGS steps Proposed step size: 0.0020350226 New energy: -10088.7414199589 LBFGS step = 0.002035023 Function value and RMS = -10088.7414199589 0.0007324325 after 35 LBFGS steps Proposed step size: 0.0016154474 New energy: -10088.7414205521 LBFGS step = 0.001615447 Function value and RMS = -10088.7414205521 0.0004065518 after 36 LBFGS steps Proposed step size: 0.0000946752 New energy: -10088.7414209954 LBFGS step = 0.000094675 Function value and RMS = -10088.7414209954 0.0002938393 after 37 LBFGS steps Proposed step size: 0.0002578669 New energy: -10088.7414216315 LBFGS step = 0.000257867 Function value and RMS = -10088.7414216315 0.0004245820 after 38 LBFGS steps Proposed step size: 0.0008102372 New energy: -10088.7414219547 LBFGS step = 0.000810237 Function value and RMS = -10088.7414219547 0.0006745242 after 39 LBFGS steps Proposed step size: 0.0006302178 New energy: -10088.7414223393 LBFGS step = 0.000630218 Function value and RMS = -10088.7414223393 0.0004111366 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004000809 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004111 Beginning of optimization cycle 73. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.97771 -7.79894 -8.15648 -10088.741426317953 -10088.741426338442 -10088.741422339343 Predicted gradient component = 0.0000102445 Function value and RMS = -7.7989405760 0.0041727900 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.2704276982 ,factor on device: 0.2704276982 ,G norm: 0.2704276982 Proposed step size: 0.0270427698 D,D2,D3,E+,E-,E = -7.82870 -7.67905 -7.97834 -10088.741426246241 -10088.741426261142 -10088.741422339343 Predicted gradient component = 0.0000074506 New energy: -7.6790531046 Function increased from -7.7989405760 to -7.6790531046 - reducing step size to 0.0007313114 D,D2,D3,E+,E-,E = -7.98237 -7.79792 -8.16681 -10088.741426321678 -10088.741426339373 -10088.741422339343 Predicted gradient component = 0.0000088476 New energy: -7.7979195794 Function increased from -7.7989405760 to -7.7979195794 - reducing step size to 0.0000731311 D,D2,D3,E+,E-,E = -7.94791 -7.79895 -8.09687 -10088.741426293738 -10088.741426332854 -10088.741422339343 Predicted gradient component = 0.0000195578 New energy: -7.7989481637 LBFGS step = 0.000073131 Function value and RMS = -7.7989481637 0.0012227767 after 1 LBFGS steps Eigenvalue % change = 0.000097290 Proposed step size: 0.000015131 D,D2,D3,E+,E-,E = -7.98050 -7.79895 -8.16206 -10088.741426308639 -10088.741426350549 -10088.741422339343 Predicted gradient component = 0.0000209548 New energy: -7.7989488456 LBFGS step = 0.000015131 Function value and RMS = -7.7989488456 0.0004378124 after 2 LBFGS steps Eigenvalue % change = 0.000008745 Proposed step size: 0.000008696 D,D2,D3,E+,E-,E = -7.96746 -7.79895 -8.13598 -10088.741426319815 -10088.741426326334 -10088.741422339343 Predicted gradient component = 0.0000032596 New energy: -7.7989490620 LBFGS step = 0.000008696 Function value and RMS = -7.7989490620 0.0003806423 after 3 LBFGS steps Eigenvalue % change = 0.000002774 Proposed step size: 0.000030275 D,D2,D3,E+,E-,E = -7.94604 -7.79895 -8.09314 -10088.741426295601 -10088.741426329128 -10088.741422339343 Predicted gradient component = 0.0000167638 New energy: -7.7989494695 LBFGS step = 0.000030275 Function value and RMS = -7.7989494695 0.0004312314 after 4 LBFGS steps Eigenvalue % change = 0.000005225 Proposed step size: 0.000034836 D,D2,D3,E+,E-,E = -7.95536 -7.79895 -8.11177 -10088.741426280700 -10088.741426353343 -10088.741422339343 Predicted gradient component = 0.0000363216 New energy: -7.7989494860 LBFGS step = 0.000034836 Function value and RMS = -7.7989494860 0.0009911606 after 5 LBFGS steps Eigenvalue % change = 0.000000211 Proposed step size: 0.000007667 D,D2,D3,E+,E-,E = -7.95536 -7.79895 -8.11177 -10088.741426291876 -10088.741426342167 -10088.741422339343 Predicted gradient component = 0.0000251457 New energy: -7.7989497750 LBFGS step = 0.000007667 Function value and RMS = -7.7989497750 0.0003029335 after 6 LBFGS steps Eigenvalue % change = 0.000003705 Proposed step size: 0.000006420 D,D2,D3,E+,E-,E = -7.96653 -7.79895 -8.13412 -10088.741426280700 -10088.741426364519 -10088.741422339343 Predicted gradient component = 0.0000419095 New energy: -7.7989498561 LBFGS step = 0.000006420 Function value and RMS = -7.7989498561 0.0001917804 after 7 LBFGS steps Eigenvalue % change = 0.000001040 Diagonal inverse Hessian elements = 0.0002160669 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.798950 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798950 0.000000 0.500000 0.000042 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7414223654 0.0004111366 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0019418259 New energy: -10088.7414230295 LBFGS step = 0.001941826 Function value and RMS = -10088.7414230295 0.0003343377 after 1 LBFGS steps Proposed step size: 0.0010180470 New energy: -10088.7414234411 LBFGS step = 0.001018047 Function value and RMS = -10088.7414234411 0.0003830798 after 2 LBFGS steps Proposed step size: 0.0027120906 New energy: -10088.7414239692 LBFGS step = 0.002712091 Function value and RMS = -10088.7414239692 0.0010216388 after 3 LBFGS steps Proposed step size: 0.0006514404 New energy: -10088.7414247813 LBFGS step = 0.000651440 Function value and RMS = -10088.7414247813 0.0003509954 after 4 LBFGS steps Proposed step size: 0.0003092795 New energy: -10088.7414250532 LBFGS step = 0.000309279 Function value and RMS = -10088.7414250532 0.0002946730 after 5 LBFGS steps Proposed step size: 0.0001539924 New energy: -10088.7414256679 LBFGS step = 0.000153992 Function value and RMS = -10088.7414256679 0.0003862725 after 6 LBFGS steps Proposed step size: 0.0013258408 New energy: -10088.7414261708 LBFGS step = 0.001325841 Function value and RMS = -10088.7414261708 0.0007525266 after 7 LBFGS steps Proposed step size: 0.0011245024 New energy: -10088.7414267622 LBFGS step = 0.001124502 Function value and RMS = -10088.7414267622 0.0004283834 after 8 LBFGS steps Proposed step size: 0.0018533486 New energy: -10088.7414274318 LBFGS step = 0.001853349 Function value and RMS = -10088.7414274318 0.0003186620 after 9 LBFGS steps Proposed step size: 0.0016054060 New energy: -10088.7414279198 LBFGS step = 0.001605406 Function value and RMS = -10088.7414279198 0.0004030921 after 10 LBFGS steps Proposed step size: 0.0025131937 New energy: -10088.7414284153 LBFGS step = 0.002513194 Function value and RMS = -10088.7414284153 0.0008369458 after 11 LBFGS steps Proposed step size: 0.0006104260 New energy: -10088.7414291557 LBFGS step = 0.000610426 Function value and RMS = -10088.7414291557 0.0004236883 after 12 LBFGS steps Proposed step size: 0.0001215015 New energy: -10088.7414297117 LBFGS step = 0.000121501 Function value and RMS = -10088.7414297117 0.0003572131 after 13 LBFGS steps Proposed step size: 0.0003532791 New energy: -10088.7414302193 LBFGS step = 0.000353279 Function value and RMS = -10088.7414302193 0.0004008497 after 14 LBFGS steps Proposed step size: 0.0015687552 New energy: -10088.7414309485 LBFGS step = 0.001568755 Function value and RMS = -10088.7414309485 0.0006938158 after 15 LBFGS steps Proposed step size: 0.0017589701 New energy: -10088.7414316274 LBFGS step = 0.001758970 Function value and RMS = -10088.7414316274 0.0004310467 after 16 LBFGS steps Proposed step size: 0.0009479054 New energy: -10088.7414321601 LBFGS step = 0.000947905 Function value and RMS = -10088.7414321601 0.0003294894 after 17 LBFGS steps Proposed step size: 0.0018266005 New energy: -10088.7414327720 LBFGS step = 0.001826601 Function value and RMS = -10088.7414327720 0.0005330311 after 18 LBFGS steps Proposed step size: 0.0009216124 New energy: -10088.7414332759 LBFGS step = 0.000921612 Function value and RMS = -10088.7414332759 0.0004842894 after 19 LBFGS steps Proposed step size: 0.0005259683 New energy: -10088.7414337723 LBFGS step = 0.000525968 Function value and RMS = -10088.7414337723 0.0004304963 after 20 LBFGS steps Proposed step size: 0.0017377560 New energy: -10088.7414346514 LBFGS step = 0.001737756 Function value and RMS = -10088.7414346514 0.0006668228 after 21 LBFGS steps Proposed step size: 0.0013310316 New energy: -10088.7414350882 LBFGS step = 0.001331032 Function value and RMS = -10088.7414350882 0.0006597868 after 22 LBFGS steps Proposed step size: 0.0000219749 New energy: -10088.7414354095 LBFGS step = 0.000021975 Function value and RMS = -10088.7414354095 0.0004111745 after 23 LBFGS steps Proposed step size: 0.0010801124 New energy: -10088.7414363008 LBFGS step = 0.001080112 Function value and RMS = -10088.7414363008 0.0003463411 after 24 LBFGS steps Proposed step size: 0.0012261853 New energy: -10088.7414367702 LBFGS step = 0.001226185 Function value and RMS = -10088.7414367702 0.0004018891 after 25 LBFGS steps Proposed step size: 0.0027960752 New energy: -10088.7414367171 LBFGS step = 0.002796075 Function value and RMS = -10088.7414367171 0.0014902000 after 26 LBFGS steps Proposed step size: 0.0007984373 New energy: -10088.7414380684 LBFGS step = 0.000798437 Function value and RMS = -10088.7414380684 0.0004045478 after 27 LBFGS steps Proposed step size: 0.0002220865 New energy: -10088.7414384596 LBFGS step = 0.000222086 Function value and RMS = -10088.7414384596 0.0002879743 after 28 LBFGS steps Proposed step size: 0.0007714232 New energy: -10088.7414390678 LBFGS step = 0.000771423 Function value and RMS = -10088.7414390678 0.0004001189 after 29 LBFGS steps Proposed step size: 0.0012360072 New energy: -10088.7414396359 LBFGS step = 0.001236007 Function value and RMS = -10088.7414396359 0.0004623680 after 30 LBFGS steps Proposed step size: 0.0036395882 New energy: -10088.7414384941 LBFGS step = 0.003639588 Function value and RMS = -10088.7414384941 0.0020876133 after 31 LBFGS steps Proposed step size: 0.0004153008 New energy: -10088.7414411223 LBFGS step = 0.000415301 Function value and RMS = -10088.7414411223 0.0003931637 after 32 LBFGS steps Proposed step size: 0.0001354134 New energy: -10088.7414414417 LBFGS step = 0.000135413 Function value and RMS = -10088.7414414417 0.0003022479 after 33 LBFGS steps Proposed step size: 0.0011808564 New energy: -10088.7414421914 LBFGS step = 0.001180856 Function value and RMS = -10088.7414421914 0.0003928985 after 34 LBFGS steps Proposed step size: 0.0015621568 New energy: -10088.7414429849 LBFGS step = 0.001562157 Function value and RMS = -10088.7414429849 0.0005245407 after 35 LBFGS steps Proposed step size: 0.0038682535 New energy: -10088.7414433118 LBFGS step = 0.003868253 Function value and RMS = -10088.7414433118 0.0011542325 after 36 LBFGS steps Proposed step size: 0.0003970971 New energy: -10088.7414444592 LBFGS step = 0.000397097 Function value and RMS = -10088.7414444592 0.0003532455 after 37 LBFGS steps Proposed step size: 0.0000517004 New energy: -10088.7414447330 LBFGS step = 0.000051700 Function value and RMS = -10088.7414447330 0.0003123230 after 38 LBFGS steps Proposed step size: 0.0007780994 New energy: -10088.7414452368 LBFGS step = 0.000778099 Function value and RMS = -10088.7414452368 0.0004189940 after 39 LBFGS steps Proposed step size: 0.0018001633 New energy: -10088.7414458618 LBFGS step = 0.001800163 Function value and RMS = -10088.7414458618 0.0007683535 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005836468 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0007684 Beginning of optimization cycle 74. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78399 -7.79861 -7.76938 -10088.741449735127 -10088.741449772380 -10088.741445861757 Predicted gradient component = 0.0000186265 Function value and RMS = -7.7986110926 0.0071274284 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.4619101534 ,factor on device: 0.4619101534 ,G norm: 0.4619101534 Proposed step size: 0.0461910153 D,D2,D3,E+,E-,E = -6.78748 -6.75886 -6.81610 -10088.741449279711 -10088.741449231282 -10088.741445861757 Predicted gradient component = -0.0000242144 New energy: -6.7588624016 Function increased from -7.7986110926 to -6.7588624016 - reducing step size to 0.0021336099 D,D2,D3,E+,E-,E = -7.76350 -7.78910 -7.73791 -10088.741449724883 -10088.741449762136 -10088.741445861757 Predicted gradient component = 0.0000186265 New energy: -7.7890959127 Function increased from -7.7986110926 to -7.7890959127 - reducing step size to 0.0002133610 D,D2,D3,E+,E-,E = -7.80914 -7.79860 -7.81967 -10088.741449734196 -10088.741449798457 -10088.741445861757 Predicted gradient component = 0.0000321306 New energy: -7.7986046431 LBFGS step = 0.000213361 Function value and RMS = -7.7986046431 0.0081774102 after 1 LBFGS steps Eigenvalue % change = 0.000082701 Proposed step size: 0.000112783 D,D2,D3,E+,E-,E = -7.82125 -7.79863 -7.84386 -10088.741449749097 -10088.741449795663 -10088.741445861757 Predicted gradient component = 0.0000232831 New energy: -7.7986344888 LBFGS step = 0.000112783 Function value and RMS = -7.7986344888 0.0002830893 after 2 LBFGS steps Eigenvalue % change = 0.000382704 Diagonal inverse Hessian elements = 0.0002131537 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798634 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000001 -7.798634 -0.000000 0.500000 0.000061 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7414458496 0.0007683535 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0016435794 New energy: -10088.7414465109 LBFGS step = 0.001643579 Function value and RMS = -10088.7414465109 0.0004248014 after 1 LBFGS steps Proposed step size: 0.0011475141 New energy: -10088.7414470371 LBFGS step = 0.001147514 Function value and RMS = -10088.7414470371 0.0003197960 after 2 LBFGS steps Proposed step size: 0.0012817354 New energy: -10088.7414475987 LBFGS step = 0.001281735 Function value and RMS = -10088.7414475987 0.0004477534 after 3 LBFGS steps Proposed step size: 0.0015608472 New energy: -10088.7414480681 LBFGS step = 0.001560847 Function value and RMS = -10088.7414480681 0.0006235515 after 4 LBFGS steps Proposed step size: 0.0009774883 New energy: -10088.7414487991 LBFGS step = 0.000977488 Function value and RMS = -10088.7414487991 0.0004676874 after 5 LBFGS steps Proposed step size: 0.0016162186 New energy: -10088.7414495265 LBFGS step = 0.001616219 Function value and RMS = -10088.7414495265 0.0004828768 after 6 LBFGS steps Proposed step size: 0.0011094266 New energy: -10088.7414500425 LBFGS step = 0.001109427 Function value and RMS = -10088.7414500425 0.0005948150 after 7 LBFGS steps Proposed step size: 0.0001745993 New energy: -10088.7414504495 LBFGS step = 0.000174599 Function value and RMS = -10088.7414504495 0.0004081121 after 8 LBFGS steps Proposed step size: 0.0012398457 New energy: -10088.7414512439 LBFGS step = 0.001239846 Function value and RMS = -10088.7414512439 0.0003451043 after 9 LBFGS steps Proposed step size: 0.0011713960 New energy: -10088.7414516220 LBFGS step = 0.001171396 Function value and RMS = -10088.7414516220 0.0004139661 after 10 LBFGS steps Proposed step size: 0.0027921764 New energy: -10088.7414522357 LBFGS step = 0.002792176 Function value and RMS = -10088.7414522357 0.0005553937 after 11 LBFGS steps Proposed step size: 0.0008789198 New energy: -10088.7414528467 LBFGS step = 0.000878920 Function value and RMS = -10088.7414528467 0.0003732242 after 12 LBFGS steps Proposed step size: 0.0003923392 New energy: -10088.7414533393 LBFGS step = 0.000392339 Function value and RMS = -10088.7414533393 0.0003686615 after 13 LBFGS steps Proposed step size: 0.0006358449 New energy: -10088.7414538143 LBFGS step = 0.000635845 Function value and RMS = -10088.7414538143 0.0005038679 after 14 LBFGS steps Proposed step size: 0.0010899708 New energy: -10088.7414545184 LBFGS step = 0.001089971 Function value and RMS = -10088.7414545184 0.0004535198 after 15 LBFGS steps Proposed step size: 0.0005982365 New energy: -10088.7414548416 LBFGS step = 0.000598236 Function value and RMS = -10088.7414548416 0.0003255330 after 16 LBFGS steps Proposed step size: 0.0013970613 New energy: -10088.7414553165 LBFGS step = 0.001397061 Function value and RMS = -10088.7414553165 0.0003725796 after 17 LBFGS steps Proposed step size: 0.0011127727 New energy: -10088.7414557841 LBFGS step = 0.001112773 Function value and RMS = -10088.7414557841 0.0004818934 after 18 LBFGS steps Proposed step size: 0.0010276187 New energy: -10088.7414561883 LBFGS step = 0.001027619 Function value and RMS = -10088.7414561883 0.0004093142 after 19 LBFGS steps Proposed step size: 0.0021338866 New energy: -10088.7414568048 LBFGS step = 0.002133887 Function value and RMS = -10088.7414568048 0.0008268693 after 20 LBFGS steps Proposed step size: 0.0002959918 New energy: -10088.7414574008 LBFGS step = 0.000295992 Function value and RMS = -10088.7414574008 0.0003634936 after 21 LBFGS steps Proposed step size: 0.0001929221 New energy: -10088.7414577454 LBFGS step = 0.000192922 Function value and RMS = -10088.7414577454 0.0003193627 after 22 LBFGS steps Proposed step size: 0.0005183491 New energy: -10088.7414583154 LBFGS step = 0.000518349 Function value and RMS = -10088.7414583154 0.0004169473 after 23 LBFGS steps Proposed step size: 0.0016572122 New energy: -10088.7414584234 LBFGS step = 0.001657212 Function value and RMS = -10088.7414584234 0.0009348220 after 24 LBFGS steps Proposed step size: 0.0001891897 New energy: -10088.7414590167 LBFGS step = 0.000189190 Function value and RMS = -10088.7414590167 0.0003499169 after 25 LBFGS steps Proposed step size: 0.0006869621 New energy: -10088.7414593101 LBFGS step = 0.000686962 Function value and RMS = -10088.7414593101 0.0002478667 after 26 LBFGS steps Proposed step size: 0.0011903360 New energy: -10088.7414595904 LBFGS step = 0.001190336 Function value and RMS = -10088.7414595904 0.0003337464 after 27 LBFGS steps Proposed step size: 0.0011062368 New energy: -10088.7414599732 LBFGS step = 0.001106237 Function value and RMS = -10088.7414599732 0.0003755788 after 28 LBFGS steps Proposed step size: 0.0016769482 New energy: -10088.7414603224 LBFGS step = 0.001676948 Function value and RMS = -10088.7414603224 0.0010737803 after 29 LBFGS steps Proposed step size: 0.0004040077 New energy: -10088.7414611904 LBFGS step = 0.000404008 Function value and RMS = -10088.7414611904 0.0003282510 after 30 LBFGS steps Proposed step size: 0.0002112851 New energy: -10088.7414613329 LBFGS step = 0.000211285 Function value and RMS = -10088.7414613329 0.0002250576 after 31 LBFGS steps Proposed step size: 0.0000964569 New energy: -10088.7414617566 LBFGS step = 0.000096457 Function value and RMS = -10088.7414617566 0.0003000635 after 32 LBFGS steps Proposed step size: 0.0006950012 New energy: -10088.7414622502 LBFGS step = 0.000695001 Function value and RMS = -10088.7414622502 0.0003965338 after 33 LBFGS steps Proposed step size: 0.0018494417 New energy: -10088.7414624998 LBFGS step = 0.001849442 Function value and RMS = -10088.7414624998 0.0008196238 after 34 LBFGS steps Proposed step size: 0.0006720471 New energy: -10088.7414632142 LBFGS step = 0.000672047 Function value and RMS = -10088.7414632142 0.0002883358 after 35 LBFGS steps Proposed step size: 0.0004960809 New energy: -10088.7414634312 LBFGS step = 0.000496081 Function value and RMS = -10088.7414634312 0.0002872094 after 36 LBFGS steps Proposed step size: 0.0009505667 New energy: -10088.7414638428 LBFGS step = 0.000950567 Function value and RMS = -10088.7414638428 0.0003714807 after 37 LBFGS steps Proposed step size: 0.0018317163 New energy: -10088.7414641557 LBFGS step = 0.001831716 Function value and RMS = -10088.7414641557 0.0008948050 after 38 LBFGS steps Proposed step size: 0.0001631857 New energy: -10088.7414647071 LBFGS step = 0.000163186 Function value and RMS = -10088.7414647071 0.0003417672 after 39 LBFGS steps Proposed step size: 0.0001388770 New energy: -10088.7414649688 LBFGS step = 0.000138877 Function value and RMS = -10088.7414649688 0.0002683056 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005725263 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0002683 Beginning of optimization cycle 75. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.85384 -7.79699 -7.91069 -10088.741468899883 -10088.741468891501 -10088.741464968771 Predicted gradient component = -0.0000041910 Function value and RMS = -7.7969930400 0.0051129798 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.3313589597 ,factor on device: 0.3313589597 ,G norm: 0.3313589597 Proposed step size: 0.0331358960 D,D2,D3,E+,E-,E = -7.62288 -7.52529 -7.72046 -10088.741468792781 -10088.741468767636 -10088.741464968771 Predicted gradient component = -0.0000125729 New energy: -7.5252857252 Function increased from -7.7969930400 to -7.5252857252 - reducing step size to 0.0010979876 D,D2,D3,E+,E-,E = -7.89110 -7.79460 -7.98759 -10088.741468935274 -10088.741468893364 -10088.741464968771 Predicted gradient component = -0.0000209548 New energy: -7.7946030915 Function increased from -7.7969930400 to -7.7946030915 - reducing step size to 0.0001097988 D,D2,D3,E+,E-,E = -7.83242 -7.79700 -7.86784 -10088.741468899883 -10088.741468870081 -10088.741464968771 Predicted gradient component = -0.0000149012 New energy: -7.7970018935 LBFGS step = 0.000109799 Function value and RMS = -7.7970018935 0.0027932415 after 1 LBFGS steps Eigenvalue % change = 0.000113550 Proposed step size: 0.000037237 D,D2,D3,E+,E-,E = -7.84267 -7.79701 -7.88833 -10088.741468914784 -10088.741468865424 -10088.741464968771 Predicted gradient component = -0.0000246800 New energy: -7.7970053544 LBFGS step = 0.000037237 Function value and RMS = -7.7970053544 0.0004056176 after 2 LBFGS steps Eigenvalue % change = 0.000044388 Proposed step size: 0.000005906 D,D2,D3,E+,E-,E = -7.85291 -7.79701 -7.90882 -10088.741468926892 -10088.741468863562 -10088.741464968771 Predicted gradient component = -0.0000316650 New energy: -7.7970055191 LBFGS step = 0.000005906 Function value and RMS = -7.7970055191 0.0003511486 after 3 LBFGS steps Eigenvalue % change = 0.000002112 Proposed step size: 0.000044665 D,D2,D3,E+,E-,E = -7.87061 -7.79701 -7.94421 -10088.741468920372 -10088.741468887776 -10088.741464968771 Predicted gradient component = -0.0000162981 New energy: -7.7970060455 LBFGS step = 0.000044665 Function value and RMS = -7.7970060455 0.0003507513 after 4 LBFGS steps Eigenvalue % change = 0.000006751 Proposed step size: 0.000032293 D,D2,D3,E+,E-,E = -7.82683 -7.79701 -7.85666 -10088.741468911991 -10088.741468852386 -10088.741464968771 Predicted gradient component = -0.0000298023 New energy: -7.7970055752 LBFGS step = 0.000032293 Function value and RMS = -7.7970055752 0.0014108941 after 5 LBFGS steps Eigenvalue % change = 0.000006031 Proposed step size: 0.000018850 D,D2,D3,E+,E-,E = -7.87620 -7.79701 -7.95538 -10088.741468919441 -10088.741468894295 -10088.741464968771 Predicted gradient component = -0.0000125729 New energy: -7.7970061563 LBFGS step = 0.000018850 Function value and RMS = -7.7970061563 0.0001781685 after 6 LBFGS steps Eigenvalue % change = 0.000007453 Diagonal inverse Hessian elements = 0.0001555288 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.797006 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.797006 -0.000000 0.500000 0.000185 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7414649948 0.0002683056 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0004494429 New energy: -10088.7414653720 LBFGS step = 0.000449443 Function value and RMS = -10088.7414653720 0.0003340679 after 1 LBFGS steps Proposed step size: 0.0011036901 New energy: -10088.7414658712 LBFGS step = 0.001103690 Function value and RMS = -10088.7414658712 0.0004076214 after 2 LBFGS steps Proposed step size: 0.0026526716 New energy: -10088.7414656822 LBFGS step = 0.002652672 Function value and RMS = -10088.7414656822 0.0012716460 after 3 LBFGS steps Proposed step size: 0.0002973060 New energy: -10088.7414668603 LBFGS step = 0.000297306 Function value and RMS = -10088.7414668603 0.0002985288 after 4 LBFGS steps Proposed step size: 0.0001326768 New energy: -10088.7414669553 LBFGS step = 0.000132677 Function value and RMS = -10088.7414669553 0.0002428601 after 5 LBFGS steps Proposed step size: 0.0007508522 New energy: -10088.7414674154 LBFGS step = 0.000750852 Function value and RMS = -10088.7414674154 0.0003272363 after 6 LBFGS steps Proposed step size: 0.0011869311 New energy: -10088.7414678745 LBFGS step = 0.001186931 Function value and RMS = -10088.7414678745 0.0004758098 after 7 LBFGS steps Proposed step size: 0.0020825971 New energy: -10088.7414683476 LBFGS step = 0.002082597 Function value and RMS = -10088.7414683476 0.0004783101 after 8 LBFGS steps Proposed step size: 0.0003356608 New energy: -10088.7414687397 LBFGS step = 0.000335661 Function value and RMS = -10088.7414687397 0.0002709991 after 9 LBFGS steps Proposed step size: 0.0004370068 New energy: -10088.7414691923 LBFGS step = 0.000437007 Function value and RMS = -10088.7414691923 0.0003354985 after 10 LBFGS steps Proposed step size: 0.0004907956 New energy: -10088.7414694484 LBFGS step = 0.000490796 Function value and RMS = -10088.7414694484 0.0004100531 after 11 LBFGS steps Proposed step size: 0.0012622624 New energy: -10088.7414699877 LBFGS step = 0.001262262 Function value and RMS = -10088.7414699877 0.0004014159 after 12 LBFGS steps Proposed step size: 0.0011149592 New energy: -10088.7414704403 LBFGS step = 0.001114959 Function value and RMS = -10088.7414704403 0.0004661966 after 13 LBFGS steps Proposed step size: 0.0007690942 New energy: -10088.7414707150 LBFGS step = 0.000769094 Function value and RMS = -10088.7414707150 0.0003450586 after 14 LBFGS steps Proposed step size: 0.0005704359 New energy: -10088.7414711490 LBFGS step = 0.000570436 Function value and RMS = -10088.7414711490 0.0003347665 after 15 LBFGS steps Proposed step size: 0.0008581410 New energy: -10088.7414715141 LBFGS step = 0.000858141 Function value and RMS = -10088.7414715141 0.0005101592 after 16 LBFGS steps Proposed step size: 0.0008846319 New energy: -10088.7414720310 LBFGS step = 0.000884632 Function value and RMS = -10088.7414720310 0.0003304051 after 17 LBFGS steps Proposed step size: 0.0004229662 New energy: -10088.7414723281 LBFGS step = 0.000422966 Function value and RMS = -10088.7414723281 0.0002834565 after 18 LBFGS steps Proposed step size: 0.0009663955 New energy: -10088.7414727556 LBFGS step = 0.000966395 Function value and RMS = -10088.7414727556 0.0004946497 after 19 LBFGS steps Proposed step size: 0.0007706486 New energy: -10088.7414730927 LBFGS step = 0.000770649 Function value and RMS = -10088.7414730927 0.0004318970 after 20 LBFGS steps Proposed step size: 0.0003777235 New energy: -10088.7414734261 LBFGS step = 0.000377724 Function value and RMS = -10088.7414734261 0.0003196374 after 21 LBFGS steps Proposed step size: 0.0012051675 New energy: -10088.7414739830 LBFGS step = 0.001205168 Function value and RMS = -10088.7414739830 0.0004038039 after 22 LBFGS steps Proposed step size: 0.0008879001 New energy: -10088.7414743165 LBFGS step = 0.000887900 Function value and RMS = -10088.7414743165 0.0005943111 after 23 LBFGS steps Proposed step size: 0.0003373205 New energy: -10088.7414746424 LBFGS step = 0.000337321 Function value and RMS = -10088.7414746424 0.0004270735 after 24 LBFGS steps Proposed step size: 0.0013872982 New energy: -10088.7414754657 LBFGS step = 0.001387298 Function value and RMS = -10088.7414754657 0.0003304898 after 25 LBFGS steps Proposed step size: 0.0006432427 New energy: -10088.7414757246 LBFGS step = 0.000643243 Function value and RMS = -10088.7414757246 0.0003977472 after 26 LBFGS steps Proposed step size: 0.0015868485 New energy: -10088.7414764855 LBFGS step = 0.001586848 Function value and RMS = -10088.7414764855 0.0003531113 after 27 LBFGS steps Proposed step size: 0.0017211496 New energy: -10088.7414769176 LBFGS step = 0.001721150 Function value and RMS = -10088.7414769176 0.0008987428 after 28 LBFGS steps Proposed step size: 0.0006049487 New energy: -10088.7414775928 LBFGS step = 0.000604949 Function value and RMS = -10088.7414775928 0.0003783324 after 29 LBFGS steps Proposed step size: 0.0003615083 New energy: -10088.7414779477 LBFGS step = 0.000361508 Function value and RMS = -10088.7414779477 0.0002767759 after 30 LBFGS steps Proposed step size: 0.0005440704 New energy: -10088.7414783537 LBFGS step = 0.000544070 Function value and RMS = -10088.7414783537 0.0003325891 after 31 LBFGS steps Proposed step size: 0.0015627044 New energy: -10088.7414788688 LBFGS step = 0.001562704 Function value and RMS = -10088.7414788688 0.0007462071 after 32 LBFGS steps Proposed step size: 0.0013513932 New energy: -10088.7414795868 LBFGS step = 0.001351393 Function value and RMS = -10088.7414795868 0.0003730503 after 33 LBFGS steps Proposed step size: 0.0006909894 New energy: -10088.7414799817 LBFGS step = 0.000690989 Function value and RMS = -10088.7414799817 0.0002860616 after 34 LBFGS steps Proposed step size: 0.0010480171 New energy: -10088.7414804129 LBFGS step = 0.001048017 Function value and RMS = -10088.7414804129 0.0004142415 after 35 LBFGS steps Proposed step size: 0.0012342832 New energy: -10088.7414808897 LBFGS step = 0.001234283 Function value and RMS = -10088.7414808897 0.0005844727 after 36 LBFGS steps Proposed step size: 0.0004501074 New energy: -10088.7414813172 LBFGS step = 0.000450107 Function value and RMS = -10088.7414813172 0.0003788764 after 37 LBFGS steps Proposed step size: 0.0011389901 New energy: -10088.7414820762 LBFGS step = 0.001138990 Function value and RMS = -10088.7414820762 0.0003350616 after 38 LBFGS steps Proposed step size: 0.0008039860 New energy: -10088.7414824273 LBFGS step = 0.000803986 Function value and RMS = -10088.7414824273 0.0004561282 after 39 LBFGS steps Proposed step size: 0.0012228888 New energy: -10088.7414830532 LBFGS step = 0.001222889 Function value and RMS = -10088.7414830532 0.0003825419 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0023537908 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0003825 Beginning of optimization cycle 76. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.62753 -7.79714 -7.45792 -10088.741486861371 -10088.741486872546 -10088.741483053192 Predicted gradient component = 0.0000055879 Function value and RMS = -7.7971423377 0.0013708765 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0888429525 ,factor on device: 0.0888429525 ,G norm: 0.0888429525 Proposed step size: 0.0088842953 D,D2,D3,E+,E-,E = -7.61542 -7.79578 -7.43507 -10088.741486876272 -10088.741486845538 -10088.741483053192 Predicted gradient component = -0.0000153668 New energy: -7.7957792234 Function increased from -7.7971423377 to -7.7957792234 - reducing step size to 0.0000789307 D,D2,D3,E+,E-,E = -7.62194 -7.79714 -7.44675 -10088.741486896761 -10088.741486831568 -10088.741483053192 Predicted gradient component = -0.0000325963 New energy: -7.7971350285 LBFGS step = 0.000078931 Function value and RMS = -7.7971350285 0.0042882367 after 1 LBFGS steps Eigenvalue % change = 0.000093742 Proposed step size: 0.000059381 D,D2,D3,E+,E-,E = -7.60984 -7.79714 -7.42253 -10088.741486868821 -10088.741486847401 -10088.741483053192 Predicted gradient component = -0.0000107102 New energy: -7.7971431789 LBFGS step = 0.000059381 Function value and RMS = -7.7971431789 0.0001156727 after 2 LBFGS steps Eigenvalue % change = 0.000104530 Diagonal inverse Hessian elements = 0.0002131830 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797143 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797143 0.000000 0.500000 0.000637 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7414830439 0.0003825419 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0020805773 New energy: -10088.7414832609 LBFGS step = 0.002080577 Function value and RMS = -10088.7414832609 0.0009762791 after 1 LBFGS steps Proposed step size: 0.0004735691 New energy: -10088.7414840469 LBFGS step = 0.000473569 Function value and RMS = -10088.7414840469 0.0003120549 after 2 LBFGS steps Proposed step size: 0.0000321230 New energy: -10088.7414843086 LBFGS step = 0.000032123 Function value and RMS = -10088.7414843086 0.0002682383 after 3 LBFGS steps Proposed step size: 0.0006410316 New energy: -10088.7414848311 LBFGS step = 0.000641032 Function value and RMS = -10088.7414848311 0.0003512304 after 4 LBFGS steps Proposed step size: 0.0014920856 New energy: -10088.7414852120 LBFGS step = 0.001492086 Function value and RMS = -10088.7414852120 0.0008015628 after 5 LBFGS steps Proposed step size: 0.0009638180 New energy: -10088.7414856954 LBFGS step = 0.000963818 Function value and RMS = -10088.7414856954 0.0003968981 after 6 LBFGS steps Proposed step size: 0.0011259203 New energy: -10088.7414861713 LBFGS step = 0.001125920 Function value and RMS = -10088.7414861713 0.0002831626 after 7 LBFGS steps Proposed step size: 0.0010222999 New energy: -10088.7414866090 LBFGS step = 0.001022300 Function value and RMS = -10088.7414866090 0.0003512164 after 8 LBFGS steps Proposed step size: 0.0016542620 New energy: -10088.7414869219 LBFGS step = 0.001654262 Function value and RMS = -10088.7414869219 0.0007697199 after 9 LBFGS steps Proposed step size: 0.0004218417 New energy: -10088.7414874611 LBFGS step = 0.000421842 Function value and RMS = -10088.7414874611 0.0003515772 after 10 LBFGS steps Proposed step size: 0.0002169242 New energy: -10088.7414879203 LBFGS step = 0.000216924 Function value and RMS = -10088.7414879203 0.0002944057 after 11 LBFGS steps Proposed step size: 0.0005230778 New energy: -10088.7414881578 LBFGS step = 0.000523078 Function value and RMS = -10088.7414881578 0.0003592004 after 12 LBFGS steps Proposed step size: 0.0013528503 New energy: -10088.7414888693 LBFGS step = 0.001352850 Function value and RMS = -10088.7414888693 0.0005782867 after 13 LBFGS steps Proposed step size: 0.0019274432 New energy: -10088.7414895128 LBFGS step = 0.001927443 Function value and RMS = -10088.7414895128 0.0004396820 after 14 LBFGS steps Proposed step size: 0.0006128440 New energy: -10088.7414899888 LBFGS step = 0.000612844 Function value and RMS = -10088.7414899888 0.0003019272 after 15 LBFGS steps Proposed step size: 0.0010348836 New energy: -10088.7414905047 LBFGS step = 0.001034884 Function value and RMS = -10088.7414905047 0.0004045060 after 16 LBFGS steps Proposed step size: 0.0007488321 New energy: -10088.7414908689 LBFGS step = 0.000748832 Function value and RMS = -10088.7414908689 0.0004854989 after 17 LBFGS steps Proposed step size: 0.0008470900 New energy: -10088.7414914314 LBFGS step = 0.000847090 Function value and RMS = -10088.7414914314 0.0004115766 after 18 LBFGS steps Proposed step size: 0.0022733281 New energy: -10088.7414919436 LBFGS step = 0.002273328 Function value and RMS = -10088.7414919436 0.0008990196 after 19 LBFGS steps Proposed step size: 0.0003979139 New energy: -10088.7414925983 LBFGS step = 0.000397914 Function value and RMS = -10088.7414925983 0.0003635311 after 20 LBFGS steps Proposed step size: 0.0000219787 New energy: -10088.7414928963 LBFGS step = 0.000021979 Function value and RMS = -10088.7414928963 0.0003159862 after 21 LBFGS steps Proposed step size: 0.0011202649 New energy: -10088.7414936563 LBFGS step = 0.001120265 Function value and RMS = -10088.7414936563 0.0004163336 after 22 LBFGS steps Proposed step size: 0.0018015252 New energy: -10088.7414936339 LBFGS step = 0.001801525 Function value and RMS = -10088.7414936339 0.0010127184 after 23 LBFGS steps Proposed step size: 0.0000900851 New energy: -10088.7414942961 LBFGS step = 0.000090085 Function value and RMS = -10088.7414942961 0.0003795567 after 24 LBFGS steps Proposed step size: 0.0005163893 New energy: -10088.7414945867 LBFGS step = 0.000516389 Function value and RMS = -10088.7414945867 0.0002569692 after 25 LBFGS steps Proposed step size: 0.0010628745 New energy: -10088.7414951641 LBFGS step = 0.001062874 Function value and RMS = -10088.7414951641 0.0003455818 after 26 LBFGS steps Proposed step size: 0.0010803125 New energy: -10088.7414956484 LBFGS step = 0.001080312 Function value and RMS = -10088.7414956484 0.0003722488 after 27 LBFGS steps Proposed step size: 0.0025269297 New energy: -10088.7414960191 LBFGS step = 0.002526930 Function value and RMS = -10088.7414960191 0.0011210504 after 28 LBFGS steps Proposed step size: 0.0005534742 New energy: -10088.7414969560 LBFGS step = 0.000553474 Function value and RMS = -10088.7414969560 0.0003376882 after 29 LBFGS steps Proposed step size: 0.0000366727 New energy: -10088.7414973248 LBFGS step = 0.000036673 Function value and RMS = -10088.7414973248 0.0002475939 after 30 LBFGS steps Proposed step size: 0.0004974386 New energy: -10088.7414977206 LBFGS step = 0.000497439 Function value and RMS = -10088.7414977206 0.0003313515 after 31 LBFGS steps Proposed step size: 0.0011463147 New energy: -10088.7414982039 LBFGS step = 0.001146315 Function value and RMS = -10088.7414982039 0.0005691949 after 32 LBFGS steps Proposed step size: 0.0019606838 New energy: -10088.7414988987 LBFGS step = 0.001960684 Function value and RMS = -10088.7414988987 0.0003795325 after 33 LBFGS steps Proposed step size: 0.0008341797 New energy: -10088.7414993383 LBFGS step = 0.000834180 Function value and RMS = -10088.7414993383 0.0002683256 after 34 LBFGS steps Proposed step size: 0.0012516294 New energy: -10088.7414997788 LBFGS step = 0.001251629 Function value and RMS = -10088.7414997788 0.0004295526 after 35 LBFGS steps Proposed step size: 0.0009065204 New energy: -10088.7415001728 LBFGS step = 0.000906520 Function value and RMS = -10088.7415001728 0.0005109056 after 36 LBFGS steps Proposed step size: 0.0003887053 New energy: -10088.7415005406 LBFGS step = 0.000388705 Function value and RMS = -10088.7415005406 0.0003783359 after 37 LBFGS steps Proposed step size: 0.0013820578 New energy: -10088.7415012047 LBFGS step = 0.001382058 Function value and RMS = -10088.7415012047 0.0004252578 after 38 LBFGS steps Proposed step size: 0.0008593536 New energy: -10088.7415014971 LBFGS step = 0.000859354 Function value and RMS = -10088.7415014971 0.0005667950 after 39 LBFGS steps Proposed step size: 0.0002025559 New energy: -10088.7415018193 LBFGS step = 0.000202556 Function value and RMS = -10088.7415018193 0.0003784778 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003961896 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0003785 Beginning of optimization cycle 77. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.76816 -7.79815 -7.73818 -10088.741505687125 -10088.741505719721 -10088.741501819342 Predicted gradient component = 0.0000162981 Function value and RMS = -7.7981481323 0.0012159017 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0787994395 ,factor on device: 0.0787994395 ,G norm: 0.0787994395 Proposed step size: 0.0078799440 D,D2,D3,E+,E-,E = -7.74954 -7.79734 -7.70173 -10088.741505661048 -10088.741505727172 -10088.741501819342 Predicted gradient component = 0.0000330620 New energy: -7.7973398387 Function increased from -7.7981481323 to -7.7973398387 - reducing step size to 0.0000620935 D,D2,D3,E+,E-,E = -7.75792 -7.79814 -7.71769 -10088.741505675018 -10088.741505721584 -10088.741501819342 Predicted gradient component = 0.0000232831 New energy: -7.7981444343 LBFGS step = 0.000062094 Function value and RMS = -7.7981444343 0.0031611425 after 1 LBFGS steps Eigenvalue % change = 0.000047421 Proposed step size: 0.000043824 D,D2,D3,E+,E-,E = -7.77934 -7.79815 -7.76053 -10088.741505688988 -10088.741505729035 -10088.741501819342 Predicted gradient component = 0.0000200234 New energy: -7.7981488573 LBFGS step = 0.000043824 Function value and RMS = -7.7981488573 0.0001857101 after 2 LBFGS steps Eigenvalue % change = 0.000056718 Diagonal inverse Hessian elements = 0.0002144141 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798149 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.798149 0.000000 0.500000 0.000152 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7415018156 0.0003784778 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0013677714 New energy: -10088.7415024145 LBFGS step = 0.001367771 Function value and RMS = -10088.7415024145 0.0003013720 after 1 LBFGS steps Proposed step size: 0.0007876107 New energy: -10088.7415027944 LBFGS step = 0.000787611 Function value and RMS = -10088.7415027944 0.0003274450 after 2 LBFGS steps Proposed step size: 0.0031114347 New energy: -10088.7415026482 LBFGS step = 0.003111435 Function value and RMS = -10088.7415026482 0.0013594160 after 3 LBFGS steps Proposed step size: 0.0001039059 New energy: -10088.7415038235 LBFGS step = 0.000103906 Function value and RMS = -10088.7415038235 0.0003063490 after 4 LBFGS steps Proposed step size: 0.0000725634 New energy: -10088.7415040517 LBFGS step = 0.000072563 Function value and RMS = -10088.7415040517 0.0002375256 after 5 LBFGS steps Proposed step size: 0.0005900996 New energy: -10088.7415045202 LBFGS step = 0.000590100 Function value and RMS = -10088.7415045202 0.0003035218 after 6 LBFGS steps Proposed step size: 0.0011098240 New energy: -10088.7415050780 LBFGS step = 0.001109824 Function value and RMS = -10088.7415050780 0.0004702719 after 7 LBFGS steps Proposed step size: 0.0025301495 New energy: -10088.7415056033 LBFGS step = 0.002530150 Function value and RMS = -10088.7415056033 0.0005632261 after 8 LBFGS steps Proposed step size: 0.0005779694 New energy: -10088.7415061453 LBFGS step = 0.000577969 Function value and RMS = -10088.7415061453 0.0003030554 after 9 LBFGS steps Proposed step size: 0.0004699644 New energy: -10088.7415065486 LBFGS step = 0.000469964 Function value and RMS = -10088.7415065486 0.0003318706 after 10 LBFGS steps Proposed step size: 0.0007661964 New energy: -10088.7415069034 LBFGS step = 0.000766196 Function value and RMS = -10088.7415069034 0.0004149707 after 11 LBFGS steps Proposed step size: 0.0020219016 New energy: -10088.7415073384 LBFGS step = 0.002021902 Function value and RMS = -10088.7415073384 0.0008170930 after 12 LBFGS steps Proposed step size: 0.0003068993 New energy: -10088.7415078599 LBFGS step = 0.000306899 Function value and RMS = -10088.7415078599 0.0003233293 after 13 LBFGS steps Proposed step size: 0.0002001038 New energy: -10088.7415081514 LBFGS step = 0.000200104 Function value and RMS = -10088.7415081514 0.0002783328 after 14 LBFGS steps Proposed step size: 0.0006238987 New energy: -10088.7415085258 LBFGS step = 0.000623899 Function value and RMS = -10088.7415085258 0.0003379234 after 15 LBFGS steps Proposed step size: 0.0013438239 New energy: -10088.7415090697 LBFGS step = 0.001343824 Function value and RMS = -10088.7415090697 0.0005790009 after 16 LBFGS steps Proposed step size: 0.0015127417 New energy: -10088.7415096238 LBFGS step = 0.001512742 Function value and RMS = -10088.7415096238 0.0003871942 after 17 LBFGS steps Proposed step size: 0.0006853175 New energy: -10088.7415099991 LBFGS step = 0.000685317 Function value and RMS = -10088.7415099991 0.0002853636 after 18 LBFGS steps Proposed step size: 0.0007812410 New energy: -10088.7415104043 LBFGS step = 0.000781241 Function value and RMS = -10088.7415104043 0.0003623669 after 19 LBFGS steps Proposed step size: 0.0005965725 New energy: -10088.7415107284 LBFGS step = 0.000596573 Function value and RMS = -10088.7415107284 0.0004141989 after 20 LBFGS steps Proposed step size: 0.0007883786 New energy: -10088.7415111549 LBFGS step = 0.000788379 Function value and RMS = -10088.7415111549 0.0003401894 after 21 LBFGS steps Proposed step size: 0.0012552308 New energy: -10088.7415116085 LBFGS step = 0.001255231 Function value and RMS = -10088.7415116085 0.0004556431 after 22 LBFGS steps Proposed step size: 0.0005820127 New energy: -10088.7415119624 LBFGS step = 0.000582013 Function value and RMS = -10088.7415119624 0.0003507285 after 23 LBFGS steps Proposed step size: 0.0003639270 New energy: -10088.7415121747 LBFGS step = 0.000363927 Function value and RMS = -10088.7415121747 0.0003219791 after 24 LBFGS steps Proposed step size: 0.0010329380 New energy: -10088.7415127456 LBFGS step = 0.001032938 Function value and RMS = -10088.7415127456 0.0003884364 after 25 LBFGS steps Proposed step size: 0.0014272855 New energy: -10088.7415127819 LBFGS step = 0.001427285 Function value and RMS = -10088.7415127819 0.0008048163 after 26 LBFGS steps Proposed step size: 0.0001752117 New energy: -10088.7415132346 LBFGS step = 0.000175212 Function value and RMS = -10088.7415132346 0.0003070171 after 27 LBFGS steps Proposed step size: 0.0002210866 New energy: -10088.7415134571 LBFGS step = 0.000221087 Function value and RMS = -10088.7415134571 0.0002319207 after 28 LBFGS steps Proposed step size: 0.0007477494 New energy: -10088.7415138194 LBFGS step = 0.000747749 Function value and RMS = -10088.7415138194 0.0003244102 after 29 LBFGS steps Proposed step size: 0.0010300478 New energy: -10088.7415142609 LBFGS step = 0.001030048 Function value and RMS = -10088.7415142609 0.0003633794 after 30 LBFGS steps Proposed step size: 0.0031374186 New energy: -10088.7415136080 LBFGS step = 0.003137419 Function value and RMS = -10088.7415136080 0.0016148349 after 31 LBFGS steps Proposed step size: 0.0007679415 New energy: -10088.7415151829 LBFGS step = 0.000767941 Function value and RMS = -10088.7415151829 0.0003058728 after 32 LBFGS steps Proposed step size: 0.0000273627 New energy: -10088.7415153701 LBFGS step = 0.000027363 Function value and RMS = -10088.7415153701 0.0002274211 after 33 LBFGS steps Proposed step size: 0.0006633026 New energy: -10088.7415159130 LBFGS step = 0.000663303 Function value and RMS = -10088.7415159130 0.0002953780 after 34 LBFGS steps Proposed step size: 0.0009196450 New energy: -10088.7415162455 LBFGS step = 0.000919645 Function value and RMS = -10088.7415162455 0.0004262438 after 35 LBFGS steps Proposed step size: 0.0021587959 New energy: -10088.7415168462 LBFGS step = 0.002158796 Function value and RMS = -10088.7415168462 0.0004378255 after 36 LBFGS steps Proposed step size: 0.0005490521 New energy: -10088.7415171862 LBFGS step = 0.000549052 Function value and RMS = -10088.7415171862 0.0003027975 after 37 LBFGS steps Proposed step size: 0.0006042030 New energy: -10088.7415177180 LBFGS step = 0.000604203 Function value and RMS = -10088.7415177180 0.0003635248 after 38 LBFGS steps Proposed step size: 0.0007840829 New energy: -10088.7415180607 LBFGS step = 0.000784083 Function value and RMS = -10088.7415180607 0.0004823581 after 39 LBFGS steps Proposed step size: 0.0011689449 New energy: -10088.7415186204 LBFGS step = 0.001168945 Function value and RMS = -10088.7415186204 0.0003431665 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007748748 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0003432 Beginning of optimization cycle 78. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78958 -7.79828 -7.78088 -10088.741522524506 -10088.741522505879 -10088.741518620402 Predicted gradient component = -0.0000093132 Function value and RMS = -7.7982792797 0.0008889650 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0576115186 ,factor on device: 0.0576115186 ,G norm: 0.0576115186 Proposed step size: 0.0057611519 D,D2,D3,E+,E-,E = -7.72998 -7.79808 -7.66187 -10088.741522490047 -10088.741522480734 -10088.741518620402 Predicted gradient component = -0.0000046566 New energy: -7.7980804885 LBFGS step = 0.000331909 Function value and RMS = -7.7980804885 0.0208568191 after 1 LBFGS steps Eigenvalue % change = 0.002549233 Proposed step size: 0.000315534 D,D2,D3,E+,E-,E = -7.78027 -7.79828 -7.76226 -10088.741522521712 -10088.741522499360 -10088.741518620402 Predicted gradient component = -0.0000111759 New energy: -7.7982797805 LBFGS step = 0.000315534 Function value and RMS = -7.7982797805 0.0002692735 after 2 LBFGS steps Eigenvalue % change = 0.002555590 Proposed step size: 0.000004069 D,D2,D3,E+,E-,E = -7.78958 -7.79828 -7.78088 -10088.741522548720 -10088.741522481665 -10088.741518620402 Predicted gradient component = -0.0000335276 New energy: -7.7982798650 LBFGS step = 0.000004069 Function value and RMS = -7.7982798650 0.0002287313 after 3 LBFGS steps Eigenvalue % change = 0.000001083 Diagonal inverse Hessian elements = 0.0006900563 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.798280 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798280 0.000000 0.500000 0.000155 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7415185980 0.0003431665 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0010203985 New energy: -10088.7415190805 LBFGS step = 0.001020398 Function value and RMS = -10088.7415190805 0.0003600619 after 1 LBFGS steps Proposed step size: 0.0012032144 New energy: -10088.7415194921 LBFGS step = 0.001203214 Function value and RMS = -10088.7415194921 0.0004045356 after 2 LBFGS steps Proposed step size: 0.0006790740 New energy: -10088.7415198758 LBFGS step = 0.000679074 Function value and RMS = -10088.7415198758 0.0003552690 after 3 LBFGS steps Proposed step size: 0.0013790810 New energy: -10088.7415204132 LBFGS step = 0.001379081 Function value and RMS = -10088.7415204132 0.0004553877 after 4 LBFGS steps Proposed step size: 0.0008297758 New energy: -10088.7415208928 LBFGS step = 0.000829776 Function value and RMS = -10088.7415208928 0.0004477347 after 5 LBFGS steps Proposed step size: 0.0003168966 New energy: -10088.7415211368 LBFGS step = 0.000316897 Function value and RMS = -10088.7415211368 0.0003572593 after 6 LBFGS steps Proposed step size: 0.0012626561 New energy: -10088.7415218009 LBFGS step = 0.001262656 Function value and RMS = -10088.7415218009 0.0003608336 after 7 LBFGS steps Proposed step size: 0.0014422050 New energy: -10088.7415222060 LBFGS step = 0.001442205 Function value and RMS = -10088.7415222060 0.0005544842 after 8 LBFGS steps Proposed step size: 0.0007968678 New energy: -10088.7415226530 LBFGS step = 0.000796868 Function value and RMS = -10088.7415226530 0.0003950320 after 9 LBFGS steps Proposed step size: 0.0016424177 New energy: -10088.7415232025 LBFGS step = 0.001642418 Function value and RMS = -10088.7415232025 0.0003935610 after 10 LBFGS steps Proposed step size: 0.0007413431 New energy: -10088.7415235676 LBFGS step = 0.000741343 Function value and RMS = -10088.7415235676 0.0004193851 after 11 LBFGS steps Proposed step size: 0.0004827465 New energy: -10088.7415239122 LBFGS step = 0.000482746 Function value and RMS = -10088.7415239122 0.0003578590 after 12 LBFGS steps Proposed step size: 0.0015629454 New energy: -10088.7415244849 LBFGS step = 0.001562945 Function value and RMS = -10088.7415244849 0.0006000840 after 13 LBFGS steps Proposed step size: 0.0008490192 New energy: -10088.7415248649 LBFGS step = 0.000849019 Function value and RMS = -10088.7415248649 0.0004313427 after 14 LBFGS steps Proposed step size: 0.0001449617 New energy: -10088.7415252505 LBFGS step = 0.000144962 Function value and RMS = -10088.7415252505 0.0003208253 after 15 LBFGS steps Proposed step size: 0.0013553802 New energy: -10088.7415258158 LBFGS step = 0.001355380 Function value and RMS = -10088.7415258158 0.0003455972 after 16 LBFGS steps Proposed step size: 0.0013927457 New energy: -10088.7415260198 LBFGS step = 0.001392746 Function value and RMS = -10088.7415260198 0.0006095921 after 17 LBFGS steps Proposed step size: 0.0005597272 New energy: -10088.7415265003 LBFGS step = 0.000559727 Function value and RMS = -10088.7415265003 0.0004167344 after 18 LBFGS steps Proposed step size: 0.0020008239 New energy: -10088.7415272957 LBFGS step = 0.002000824 Function value and RMS = -10088.7415272957 0.0003157206 after 19 LBFGS steps Proposed step size: 0.0008698167 New energy: -10088.7415276114 LBFGS step = 0.000869817 Function value and RMS = -10088.7415276114 0.0003723766 after 20 LBFGS steps Proposed step size: 0.0023669142 New energy: -10088.7415283117 LBFGS step = 0.002366914 Function value and RMS = -10088.7415283117 0.0003985162 after 21 LBFGS steps Proposed step size: 0.0010395726 New energy: -10088.7415287141 LBFGS step = 0.001039573 Function value and RMS = -10088.7415287141 0.0005942127 after 22 LBFGS steps Proposed step size: 0.0002149662 New energy: -10088.7415291481 LBFGS step = 0.000214966 Function value and RMS = -10088.7415291481 0.0003915190 after 23 LBFGS steps Proposed step size: 0.0007670254 New energy: -10088.7415297609 LBFGS step = 0.000767025 Function value and RMS = -10088.7415297609 0.0003123875 after 24 LBFGS steps Proposed step size: 0.0012130318 New energy: -10088.7415301763 LBFGS step = 0.001213032 Function value and RMS = -10088.7415301763 0.0004180979 after 25 LBFGS steps Proposed step size: 0.0022669325 New energy: -10088.7415307639 LBFGS step = 0.002266932 Function value and RMS = -10088.7415307639 0.0004173423 after 26 LBFGS steps Proposed step size: 0.0013621781 New energy: -10088.7415312538 LBFGS step = 0.001362178 Function value and RMS = -10088.7415312538 0.0003798469 after 27 LBFGS steps Proposed step size: 0.0013218231 New energy: -10088.7415317837 LBFGS step = 0.001321823 Function value and RMS = -10088.7415317837 0.0003871159 after 28 LBFGS steps Proposed step size: 0.0010617230 New energy: -10088.7415322037 LBFGS step = 0.001061723 Function value and RMS = -10088.7415322037 0.0004567607 after 29 LBFGS steps Proposed step size: 0.0003853279 New energy: -10088.7415325940 LBFGS step = 0.000385328 Function value and RMS = -10088.7415325940 0.0003367349 after 30 LBFGS steps Proposed step size: 0.0010271448 New energy: -10088.7415331835 LBFGS step = 0.001027145 Function value and RMS = -10088.7415331835 0.0003759737 after 31 LBFGS steps Proposed step size: 0.0013878946 New energy: -10088.7415336519 LBFGS step = 0.001387895 Function value and RMS = -10088.7415336519 0.0004692178 after 32 LBFGS steps Proposed step size: 0.0014513696 New energy: -10088.7415341754 LBFGS step = 0.001451370 Function value and RMS = -10088.7415341754 0.0003697454 after 33 LBFGS steps Proposed step size: 0.0024810254 New energy: -10088.7415346466 LBFGS step = 0.002481025 Function value and RMS = -10088.7415346466 0.0006459741 after 34 LBFGS steps Proposed step size: 0.0007663405 New energy: -10088.7415351849 LBFGS step = 0.000766340 Function value and RMS = -10088.7415351849 0.0003595905 after 35 LBFGS steps Proposed step size: 0.0000499531 New energy: -10088.7415355155 LBFGS step = 0.000049953 Function value and RMS = -10088.7415355155 0.0003250268 after 36 LBFGS steps Proposed step size: 0.0006084537 New energy: -10088.7415360892 LBFGS step = 0.000608454 Function value and RMS = -10088.7415360892 0.0005115640 after 37 LBFGS steps Proposed step size: 0.0013830536 New energy: -10088.7415365167 LBFGS step = 0.001383054 Function value and RMS = -10088.7415365167 0.0006182867 after 38 LBFGS steps Proposed step size: 0.0004310300 New energy: -10088.7415367914 LBFGS step = 0.000431030 Function value and RMS = -10088.7415367914 0.0003636037 after 39 LBFGS steps Proposed step size: 0.0016560881 New energy: -10088.7415374862 LBFGS step = 0.001656088 Function value and RMS = -10088.7415374862 0.0003231301 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007521510 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0003231 Beginning of optimization cycle 79. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.74674 -7.79773 -7.69575 -10088.741541363299 -10088.741541355848 -10088.741537486203 Predicted gradient component = -0.0000037253 Function value and RMS = -7.7977298980 0.0013792474 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0893854508 ,factor on device: 0.0893854508 ,G norm: 0.0893854508 Proposed step size: 0.0089385451 D,D2,D3,E+,E-,E = -7.78027 -7.79686 -7.76368 -10088.741541394964 -10088.741541357711 -10088.741537486203 Predicted gradient component = -0.0000186265 New energy: -7.7968573616 Function increased from -7.7977298980 to -7.7968573616 - reducing step size to 0.0000798976 D,D2,D3,E+,E-,E = -7.74488 -7.79773 -7.69203 -10088.741541351192 -10088.741541366093 -10088.741537486203 Predicted gradient component = 0.0000074506 New energy: -7.7977275735 LBFGS step = 0.000079898 Function value and RMS = -7.7977275735 0.0030744534 after 1 LBFGS steps Eigenvalue % change = 0.000029810 Proposed step size: 0.000044219 D,D2,D3,E+,E-,E = -7.74302 -7.79773 -7.68830 -10088.741541342810 -10088.741541372612 -10088.741537486203 Predicted gradient component = 0.0000149012 New energy: -7.7977317739 LBFGS step = 0.000044219 Function value and RMS = -7.7977317739 0.0005268307 after 2 LBFGS steps Eigenvalue % change = 0.000053867 Proposed step size: 0.000009236 D,D2,D3,E+,E-,E = -7.71880 -7.79773 -7.63987 -10088.741541336291 -10088.741541354917 -10088.741537486203 Predicted gradient component = 0.0000093132 New energy: -7.7977319975 LBFGS step = 0.000009236 Function value and RMS = -7.7977319975 0.0003757722 after 3 LBFGS steps Eigenvalue % change = 0.000002867 Proposed step size: 0.000036663 D,D2,D3,E+,E-,E = -7.73370 -7.79773 -7.66967 -10088.741541358642 -10088.741541347466 -10088.741537486203 Predicted gradient component = -0.0000055879 New energy: -7.7977324413 LBFGS step = 0.000036663 Function value and RMS = -7.7977324413 0.0004557910 after 4 LBFGS steps Eigenvalue % change = 0.000005692 Proposed step size: 0.000024028 D,D2,D3,E+,E-,E = -7.75512 -7.79773 -7.71251 -10088.741541355848 -10088.741541371681 -10088.741537486203 Predicted gradient component = 0.0000079162 New energy: -7.7977323739 LBFGS step = 0.000024028 Function value and RMS = -7.7977323739 0.0008653873 after 5 LBFGS steps Eigenvalue % change = 0.000000865 Proposed step size: 0.000010550 D,D2,D3,E+,E-,E = -7.77189 -7.79773 -7.74604 -10088.741541375406 -10088.741541368887 -10088.741537486203 Predicted gradient component = -0.0000032596 New energy: -7.7977325887 LBFGS step = 0.000010550 Function value and RMS = -7.7977325887 0.0002256896 after 6 LBFGS steps Eigenvalue % change = 0.000002754 Diagonal inverse Hessian elements = 0.0001586231 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.797733 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797733 0.000000 0.500000 0.000035 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7415374871 0.0003231301 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0013406680 New energy: -10088.7415378913 LBFGS step = 0.001340668 Function value and RMS = -10088.7415378913 0.0003846476 after 1 LBFGS steps Proposed step size: 0.0029352515 New energy: -10088.7415382061 LBFGS step = 0.002935251 Function value and RMS = -10088.7415382061 0.0011452359 after 2 LBFGS steps Proposed step size: 0.0009242646 New energy: -10088.7415391719 LBFGS step = 0.000924265 Function value and RMS = -10088.7415391719 0.0003788899 after 3 LBFGS steps Proposed step size: 0.0001420441 New energy: -10088.7415395621 LBFGS step = 0.000142044 Function value and RMS = -10088.7415395621 0.0002848277 after 4 LBFGS steps Proposed step size: 0.0006952620 New energy: -10088.7415400371 LBFGS step = 0.000695262 Function value and RMS = -10088.7415400371 0.0003713123 after 5 LBFGS steps Proposed step size: 0.0015147427 New energy: -10088.7415407412 LBFGS step = 0.001514743 Function value and RMS = -10088.7415407412 0.0004976078 after 6 LBFGS steps Proposed step size: 0.0032833074 New energy: -10088.7415412683 LBFGS step = 0.003283307 Function value and RMS = -10088.7415412683 0.0007262353 after 7 LBFGS steps Proposed step size: 0.0001619787 New energy: -10088.7415418336 LBFGS step = 0.000161979 Function value and RMS = -10088.7415418336 0.0002934058 after 8 LBFGS steps Proposed step size: 0.0002462786 New energy: -10088.7415421465 LBFGS step = 0.000246279 Function value and RMS = -10088.7415421465 0.0003116450 after 9 LBFGS steps Proposed step size: 0.0007377345 New energy: -10088.7415426131 LBFGS step = 0.000737734 Function value and RMS = -10088.7415426131 0.0003929407 after 10 LBFGS steps Proposed step size: 0.0020470390 New energy: -10088.7415428171 LBFGS step = 0.002047039 Function value and RMS = -10088.7415428171 0.0009652956 after 11 LBFGS steps Proposed step size: 0.0003639252 New energy: -10088.7415435715 LBFGS step = 0.000363925 Function value and RMS = -10088.7415435715 0.0003336607 after 12 LBFGS steps Proposed step size: 0.0003908592 New energy: -10088.7415437931 LBFGS step = 0.000390859 Function value and RMS = -10088.7415437931 0.0002703469 after 13 LBFGS steps Proposed step size: 0.0007792877 New energy: -10088.7415441638 LBFGS step = 0.000779288 Function value and RMS = -10088.7415441638 0.0003430298 after 14 LBFGS steps Proposed step size: 0.0012549192 New energy: -10088.7415447142 LBFGS step = 0.001254919 Function value and RMS = -10088.7415447142 0.0004237440 after 15 LBFGS steps Proposed step size: 0.0025636636 New energy: -10088.7415446918 LBFGS step = 0.002563664 Function value and RMS = -10088.7415446918 0.0009911452 after 16 LBFGS steps Proposed step size: 0.0004577253 New energy: -10088.7415455421 LBFGS step = 0.000457725 Function value and RMS = -10088.7415455421 0.0002874116 after 17 LBFGS steps Proposed step size: 0.0000937722 New energy: -10088.7415457554 LBFGS step = 0.000093772 Function value and RMS = -10088.7415457554 0.0002603458 after 18 LBFGS steps Proposed step size: 0.0004085859 New energy: -10088.7415461475 LBFGS step = 0.000408586 Function value and RMS = -10088.7415461475 0.0003656589 after 19 LBFGS steps Proposed step size: 0.0011243014 New energy: -10088.7415466886 LBFGS step = 0.001124301 Function value and RMS = -10088.7415466886 0.0005442688 after 20 LBFGS steps Proposed step size: 0.0020223540 New energy: -10088.7415471831 LBFGS step = 0.002022354 Function value and RMS = -10088.7415471831 0.0004870938 after 21 LBFGS steps Proposed step size: 0.0006959951 New energy: -10088.7415477782 LBFGS step = 0.000695995 Function value and RMS = -10088.7415477782 0.0002866108 after 22 LBFGS steps Proposed step size: 0.0010476061 New energy: -10088.7415481173 LBFGS step = 0.001047606 Function value and RMS = -10088.7415481173 0.0003661956 after 23 LBFGS steps Proposed step size: 0.0007565755 New energy: -10088.7415484972 LBFGS step = 0.000756575 Function value and RMS = -10088.7415484972 0.0004549570 after 24 LBFGS steps Proposed step size: 0.0012285572 New energy: -10088.7415490048 LBFGS step = 0.001228557 Function value and RMS = -10088.7415490048 0.0003702825 after 25 LBFGS steps Proposed step size: 0.0012071394 New energy: -10088.7415493894 LBFGS step = 0.001207139 Function value and RMS = -10088.7415493894 0.0006235432 after 26 LBFGS steps Proposed step size: 0.0004343052 New energy: -10088.7415498942 LBFGS step = 0.000434305 Function value and RMS = -10088.7415498942 0.0003205461 after 27 LBFGS steps Proposed step size: 0.0002423725 New energy: -10088.7415503208 LBFGS step = 0.000242372 Function value and RMS = -10088.7415503208 0.0003095241 after 28 LBFGS steps Proposed step size: 0.0007601050 New energy: -10088.7415506495 LBFGS step = 0.000760105 Function value and RMS = -10088.7415506495 0.0003567424 after 29 LBFGS steps Proposed step size: 0.0016923347 New energy: -10088.7415507892 LBFGS step = 0.001692335 Function value and RMS = -10088.7415507892 0.0008837716 after 30 LBFGS steps Proposed step size: 0.0001835472 New energy: -10088.7415512986 LBFGS step = 0.000183547 Function value and RMS = -10088.7415512986 0.0003089531 after 31 LBFGS steps Proposed step size: 0.0003489689 New energy: -10088.7415515082 LBFGS step = 0.000348969 Function value and RMS = -10088.7415515082 0.0002486995 after 32 LBFGS steps Proposed step size: 0.0007209124 New energy: -10088.7415518546 LBFGS step = 0.000720912 Function value and RMS = -10088.7415518546 0.0003173932 after 33 LBFGS steps Proposed step size: 0.0008966756 New energy: -10088.7415522784 LBFGS step = 0.000896676 Function value and RMS = -10088.7415522784 0.0003503133 after 34 LBFGS steps Proposed step size: 0.0024186494 New energy: -10088.7415517215 LBFGS step = 0.002418649 Function value and RMS = -10088.7415517215 0.0014563826 after 35 LBFGS steps Proposed step size: 0.0007050218 New energy: -10088.7415530514 LBFGS step = 0.000705022 Function value and RMS = -10088.7415530514 0.0002742652 after 36 LBFGS steps Proposed step size: 0.0000448514 New energy: -10088.7415532023 LBFGS step = 0.000044851 Function value and RMS = -10088.7415532023 0.0002184071 after 37 LBFGS steps Proposed step size: 0.0004613731 New energy: -10088.7415535739 LBFGS step = 0.000461373 Function value and RMS = -10088.7415535739 0.0002873807 after 38 LBFGS steps Proposed step size: 0.0008430972 New energy: -10088.7415539762 LBFGS step = 0.000843097 Function value and RMS = -10088.7415539762 0.0004364944 after 39 LBFGS steps Proposed step size: 0.0019219419 New energy: -10088.7415544838 LBFGS step = 0.001921942 Function value and RMS = -10088.7415544838 0.0004141644 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009141860 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004142 Beginning of optimization cycle 80. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.70669 -7.79689 -7.61649 -10088.741558301263 -10088.741558372974 -10088.741554483771 Predicted gradient component = 0.0000358559 Function value and RMS = -7.7968948198 0.0053646298 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.3476677450 ,factor on device: 0.3476677450 ,G norm: 0.3476677450 Proposed step size: 0.0347667745 D,D2,D3,E+,E-,E = -7.48038 -7.47179 -7.48897 -10088.741558199748 -10088.741558248177 -10088.741554483771 Predicted gradient component = 0.0000242144 New energy: -7.4717936786 Function increased from -7.7968948198 to -7.4717936786 - reducing step size to 0.0012087286 D,D2,D3,E+,E-,E = -7.76164 -7.79402 -7.72926 -10088.741558323614 -10088.741558405571 -10088.741554483771 Predicted gradient component = 0.0000409782 New energy: -7.7940215508 Function increased from -7.7968948198 to -7.7940215508 - reducing step size to 0.0001208729 D,D2,D3,E+,E-,E = -7.74767 -7.79690 -7.69844 -10088.741558340378 -10088.741558374837 -10088.741554483771 Predicted gradient component = 0.0000172295 New energy: -7.7969039225 LBFGS step = 0.000120873 Function value and RMS = -7.7969039225 0.0032573059 after 1 LBFGS steps Eigenvalue % change = 0.000116749 Proposed step size: 0.000043588 D,D2,D3,E+,E-,E = -7.71321 -7.79691 -7.62952 -10088.741558306850 -10088.741558373906 -10088.741554483771 Predicted gradient component = 0.0000335276 New energy: -7.7969086024 LBFGS step = 0.000043588 Function value and RMS = -7.7969086024 0.0004376289 after 2 LBFGS steps Eigenvalue % change = 0.000060022 Proposed step size: 0.000006382 D,D2,D3,E+,E-,E = -7.71042 -7.79691 -7.62393 -10088.741558306850 -10088.741558371112 -10088.741554483771 Predicted gradient component = 0.0000321306 New energy: -7.7969087748 LBFGS step = 0.000006382 Function value and RMS = -7.7969087748 0.0003537555 after 3 LBFGS steps Eigenvalue % change = 0.000002211 Proposed step size: 0.000033188 D,D2,D3,E+,E-,E = -7.71321 -7.79691 -7.62952 -10088.741558306850 -10088.741558373906 -10088.741554483771 Predicted gradient component = 0.0000335276 New energy: -7.7969092370 LBFGS step = 0.000033188 Function value and RMS = -7.7969092370 0.0003225208 after 4 LBFGS steps Eigenvalue % change = 0.000005927 Proposed step size: 0.000028261 D,D2,D3,E+,E-,E = -7.72066 -7.79691 -7.64442 -10088.741558301263 -10088.741558386944 -10088.741554483771 Predicted gradient component = 0.0000428408 New energy: -7.7969091606 LBFGS step = 0.000028261 Function value and RMS = -7.7969091606 0.0009403506 after 5 LBFGS steps Eigenvalue % change = 0.000000979 Proposed step size: 0.000007346 D,D2,D3,E+,E-,E = -7.73091 -7.79691 -7.66491 -10088.741558317095 -10088.741558381356 -10088.741554483771 Predicted gradient component = 0.0000321306 New energy: -7.7969094107 LBFGS step = 0.000007346 Function value and RMS = -7.7969094107 0.0002940081 after 6 LBFGS steps Eigenvalue % change = 0.000003208 Diagonal inverse Hessian elements = 0.0001469015 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.796909 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.796909 0.000000 0.500000 0.000239 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7415544791 0.0004141644 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0006830101 New energy: -10088.7415549792 LBFGS step = 0.000683010 Function value and RMS = -10088.7415549792 0.0002917090 after 1 LBFGS steps Proposed step size: 0.0007860356 New energy: -10088.7415553154 LBFGS step = 0.000786036 Function value and RMS = -10088.7415553154 0.0003431558 after 2 LBFGS steps Proposed step size: 0.0007237669 New energy: -10088.7415557615 LBFGS step = 0.000723767 Function value and RMS = -10088.7415557615 0.0004432442 after 3 LBFGS steps Proposed step size: 0.0007813212 New energy: -10088.7415561145 LBFGS step = 0.000781321 Function value and RMS = -10088.7415561145 0.0003216459 after 4 LBFGS steps Proposed step size: 0.0011747015 New energy: -10088.7415565979 LBFGS step = 0.001174701 Function value and RMS = -10088.7415565979 0.0005214455 after 5 LBFGS steps Proposed step size: 0.0005647236 New energy: -10088.7415568978 LBFGS step = 0.000564724 Function value and RMS = -10088.7415568978 0.0003374821 after 6 LBFGS steps Proposed step size: 0.0002479007 New energy: -10088.7415572247 LBFGS step = 0.000247901 Function value and RMS = -10088.7415572247 0.0003126173 after 7 LBFGS steps Proposed step size: 0.0012399637 New energy: -10088.7415577425 LBFGS step = 0.001239964 Function value and RMS = -10088.7415577425 0.0004833539 after 8 LBFGS steps Proposed step size: 0.0015718315 New energy: -10088.7415579362 LBFGS step = 0.001571831 Function value and RMS = -10088.7415579362 0.0006461976 after 9 LBFGS steps Proposed step size: 0.0000489455 New energy: -10088.7415583320 LBFGS step = 0.000048946 Function value and RMS = -10088.7415583320 0.0003048204 after 10 LBFGS steps Proposed step size: 0.0004052808 New energy: -10088.7415586729 LBFGS step = 0.000405281 Function value and RMS = -10088.7415586729 0.0002480333 after 11 LBFGS steps Proposed step size: 0.0007913669 New energy: -10088.7415592363 LBFGS step = 0.000791367 Function value and RMS = -10088.7415592363 0.0003304102 after 12 LBFGS steps Proposed step size: 0.0013278338 New energy: -10088.7415597010 LBFGS step = 0.001327834 Function value and RMS = -10088.7415597010 0.0004998280 after 13 LBFGS steps Proposed step size: 0.0021655581 New energy: -10088.7415601443 LBFGS step = 0.002165558 Function value and RMS = -10088.7415601443 0.0005076963 after 14 LBFGS steps Proposed step size: 0.0000310337 New energy: -10088.7415605085 LBFGS step = 0.000031034 Function value and RMS = -10088.7415605085 0.0002611165 after 15 LBFGS steps Proposed step size: 0.0001724140 New energy: -10088.7415609434 LBFGS step = 0.000172414 Function value and RMS = -10088.7415609434 0.0003255958 after 16 LBFGS steps Proposed step size: 0.0006193673 New energy: -10088.7415612480 LBFGS step = 0.000619367 Function value and RMS = -10088.7415612480 0.0004003505 after 17 LBFGS steps Proposed step size: 0.0019370630 New energy: -10088.7415616279 LBFGS step = 0.001937063 Function value and RMS = -10088.7415616279 0.0007630627 after 18 LBFGS steps Proposed step size: 0.0007276862 New energy: -10088.7415622566 LBFGS step = 0.000727686 Function value and RMS = -10088.7415622566 0.0002997801 after 19 LBFGS steps Proposed step size: 0.0005419038 New energy: -10088.7415625453 LBFGS step = 0.000541904 Function value and RMS = -10088.7415625453 0.0003050653 after 20 LBFGS steps Proposed step size: 0.0009047407 New energy: -10088.7415628936 LBFGS step = 0.000904741 Function value and RMS = -10088.7415628936 0.0003715997 after 21 LBFGS steps Proposed step size: 0.0016638646 New energy: -10088.7415634356 LBFGS step = 0.001663865 Function value and RMS = -10088.7415634356 0.0007096963 after 22 LBFGS steps Proposed step size: 0.0011312672 New energy: -10088.7415639497 LBFGS step = 0.001131267 Function value and RMS = -10088.7415639497 0.0003424333 after 23 LBFGS steps Proposed step size: 0.0003787244 New energy: -10088.7415643083 LBFGS step = 0.000378724 Function value and RMS = -10088.7415643083 0.0002657723 after 24 LBFGS steps Proposed step size: 0.0006399072 New energy: -10088.7415647274 LBFGS step = 0.000639907 Function value and RMS = -10088.7415647274 0.0003750507 after 25 LBFGS steps Proposed step size: 0.0010563562 New energy: -10088.7415650450 LBFGS step = 0.001056356 Function value and RMS = -10088.7415650450 0.0005663116 after 26 LBFGS steps Proposed step size: 0.0008912815 New energy: -10088.7415655386 LBFGS step = 0.000891282 Function value and RMS = -10088.7415655386 0.0003813886 after 27 LBFGS steps Proposed step size: 0.0015347536 New energy: -10088.7415661672 LBFGS step = 0.001534754 Function value and RMS = -10088.7415661672 0.0003342805 after 28 LBFGS steps Proposed step size: 0.0010643536 New energy: -10088.7415664690 LBFGS step = 0.001064354 Function value and RMS = -10088.7415664690 0.0004689676 after 29 LBFGS steps Proposed step size: 0.0005311101 New energy: -10088.7415667465 LBFGS step = 0.000531110 Function value and RMS = -10088.7415667465 0.0003553470 after 30 LBFGS steps Proposed step size: 0.0012718013 New energy: -10088.7415673612 LBFGS step = 0.001271801 Function value and RMS = -10088.7415673612 0.0003522168 after 31 LBFGS steps Proposed step size: 0.0008499281 New energy: -10088.7415676443 LBFGS step = 0.000849928 Function value and RMS = -10088.7415676443 0.0005883554 after 32 LBFGS steps Proposed step size: 0.0002569898 New energy: -10088.7415679712 LBFGS step = 0.000256990 Function value and RMS = -10088.7415679712 0.0003598706 after 33 LBFGS steps Proposed step size: 0.0006942036 New energy: -10088.7415683717 LBFGS step = 0.000694204 Function value and RMS = -10088.7415683717 0.0003008031 after 34 LBFGS steps Proposed step size: 0.0007365983 New energy: -10088.7415687237 LBFGS step = 0.000736598 Function value and RMS = -10088.7415687237 0.0003424794 after 35 LBFGS steps Proposed step size: 0.0016215012 New energy: -10088.7415692918 LBFGS step = 0.001621501 Function value and RMS = -10088.7415692918 0.0006206149 after 36 LBFGS steps Proposed step size: 0.0015714960 New energy: -10088.7415698031 LBFGS step = 0.001571496 Function value and RMS = -10088.7415698031 0.0003734063 after 37 LBFGS steps Proposed step size: 0.0001473538 New energy: -10088.7415700695 LBFGS step = 0.000147354 Function value and RMS = -10088.7415700695 0.0002690655 after 38 LBFGS steps Proposed step size: 0.0005640826 New energy: -10088.7415706003 LBFGS step = 0.000564083 Function value and RMS = -10088.7415706003 0.0003872753 after 39 LBFGS steps Proposed step size: 0.0010045150 New energy: -10088.7415709309 LBFGS step = 0.001004515 Function value and RMS = -10088.7415709309 0.0006039699 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004313339 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0006040 Beginning of optimization cycle 81. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80541 -7.79675 -7.81407 -10088.741574847139 -10088.741574820131 -10088.741570930928 Predicted gradient component = -0.0000135042 Function value and RMS = -7.7967540746 0.0052987199 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.3433962994 ,factor on device: 0.3433962994 ,G norm: 0.3433962994 Proposed step size: 0.0343396299 D,D2,D3,E+,E-,E = -7.44313 -7.49300 -7.39326 -10088.741574649699 -10088.741574655287 -10088.741570930928 Predicted gradient component = 0.0000027940 New energy: -7.4930012229 Function increased from -7.7967540746 to -7.4930012229 - reducing step size to 0.0011792102 D,D2,D3,E+,E-,E = -7.79983 -7.79408 -7.80557 -10088.741574831307 -10088.741574830376 -10088.741570930928 Predicted gradient component = -0.0000004657 New energy: -7.7940806248 Function increased from -7.7967540746 to -7.7940806248 - reducing step size to 0.0001179210 D,D2,D3,E+,E-,E = -7.81007 -7.79676 -7.82338 -10088.741574846208 -10088.741574825719 -10088.741570930928 Predicted gradient component = -0.0000102445 New energy: -7.7967638082 LBFGS step = 0.000117921 Function value and RMS = -7.7967638082 0.0031104478 after 1 LBFGS steps Eigenvalue % change = 0.000124841 Proposed step size: 0.000040271 D,D2,D3,E+,E-,E = -7.81752 -7.79677 -7.83828 -10088.741574847139 -10088.741574832238 -10088.741570930928 Predicted gradient component = -0.0000074506 New energy: -7.7967680879 LBFGS step = 0.000040271 Function value and RMS = -7.7967680879 0.0006303559 after 2 LBFGS steps Eigenvalue % change = 0.000054891 Proposed step size: 0.000009812 D,D2,D3,E+,E-,E = -7.83522 -7.79677 -7.87367 -10088.741574867629 -10088.741574829444 -10088.741570930928 Predicted gradient component = -0.0000190921 New energy: -7.7967684289 LBFGS step = 0.000009812 Function value and RMS = -7.7967684289 0.0005099976 after 3 LBFGS steps Eigenvalue % change = 0.000004373 Proposed step size: 0.000045413 D,D2,D3,E+,E-,E = -7.81380 -7.79677 -7.83082 -10088.741574849002 -10088.741574826650 -10088.741570930928 Predicted gradient component = -0.0000111759 New energy: -7.7967692636 LBFGS step = 0.000045413 Function value and RMS = -7.7967692636 0.0005827265 after 4 LBFGS steps Eigenvalue % change = 0.000010705 Proposed step size: 0.000040980 D,D2,D3,E+,E-,E = -7.81193 -7.79677 -7.82710 -10088.741574837826 -10088.741574835964 -10088.741570930928 Predicted gradient component = -0.0000009313 New energy: -7.7967690948 LBFGS step = 0.000040980 Function value and RMS = -7.7967690948 0.0013930261 after 5 LBFGS steps Eigenvalue % change = 0.000002165 Proposed step size: 0.000013234 D,D2,D3,E+,E-,E = -7.80914 -7.79677 -7.82151 -10088.741574851796 -10088.741574819200 -10088.741570930928 Predicted gradient component = -0.0000162981 New energy: -7.7967696677 LBFGS step = 0.000013234 Function value and RMS = -7.7967696677 0.0004287074 after 6 LBFGS steps Eigenvalue % change = 0.000007348 Proposed step size: 0.000007883 D,D2,D3,E+,E-,E = -7.82870 -7.79677 -7.86063 -10088.741574828513 -10088.741574862041 -10088.741570930928 Predicted gradient component = 0.0000167638 New energy: -7.7967697835 LBFGS step = 0.000007883 Function value and RMS = -7.7967697835 0.0002992387 after 7 LBFGS steps Eigenvalue % change = 0.000001486 Diagonal inverse Hessian elements = 0.0002028626 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.796770 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.796770 0.000000 0.500000 0.000109 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7415709253 0.0006039699 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0004095497 New energy: -10088.7415713016 LBFGS step = 0.000409550 Function value and RMS = -10088.7415713016 0.0003688914 after 1 LBFGS steps Proposed step size: 0.0013598940 New energy: -10088.7415717952 LBFGS step = 0.001359894 Function value and RMS = -10088.7415717952 0.0002840843 after 2 LBFGS steps Proposed step size: 0.0007242106 New energy: -10088.7415720234 LBFGS step = 0.000724211 Function value and RMS = -10088.7415720234 0.0003138891 after 3 LBFGS steps Proposed step size: 0.0023972402 New energy: -10088.7415721696 LBFGS step = 0.002397240 Function value and RMS = -10088.7415721696 0.0010253811 after 4 LBFGS steps Proposed step size: 0.0000812899 New energy: -10088.7415728774 LBFGS step = 0.000081290 Function value and RMS = -10088.7415728774 0.0002685855 after 5 LBFGS steps Proposed step size: 0.0001395465 New energy: -10088.7415729640 LBFGS step = 0.000139547 Function value and RMS = -10088.7415729640 0.0002297796 after 6 LBFGS steps Proposed step size: 0.0003502269 New energy: -10088.7415734567 LBFGS step = 0.000350227 Function value and RMS = -10088.7415734567 0.0003013558 after 7 LBFGS steps Proposed step size: 0.0010284944 New energy: -10088.7415737389 LBFGS step = 0.001028494 Function value and RMS = -10088.7415737389 0.0006129253 after 8 LBFGS steps Proposed step size: 0.0009288107 New energy: -10088.7415742027 LBFGS step = 0.000928811 Function value and RMS = -10088.7415742027 0.0003194064 after 9 LBFGS steps Proposed step size: 0.0009788524 New energy: -10088.7415745491 LBFGS step = 0.000978852 Function value and RMS = -10088.7415745491 0.0002486768 after 10 LBFGS steps Proposed step size: 0.0011031218 New energy: -10088.7415748928 LBFGS step = 0.001103122 Function value and RMS = -10088.7415748928 0.0003502403 after 11 LBFGS steps Proposed step size: 0.0012426963 New energy: -10088.7415751833 LBFGS step = 0.001242696 Function value and RMS = -10088.7415751833 0.0005657130 after 12 LBFGS steps Proposed step size: 0.0004316202 New energy: -10088.7415755717 LBFGS step = 0.000431620 Function value and RMS = -10088.7415755717 0.0003354597 after 13 LBFGS steps Proposed step size: 0.0003001562 New energy: -10088.7415760867 LBFGS step = 0.000300156 Function value and RMS = -10088.7415760867 0.0002945776 after 14 LBFGS steps Proposed step size: 0.0004267329 New energy: -10088.7415764518 LBFGS step = 0.000426733 Function value and RMS = -10088.7415764518 0.0003759276 after 15 LBFGS steps Proposed step size: 0.0012232478 New energy: -10088.7415769538 LBFGS step = 0.001223248 Function value and RMS = -10088.7415769538 0.0004435545 after 16 LBFGS steps Proposed step size: 0.0009994686 New energy: -10088.7415773543 LBFGS step = 0.000999469 Function value and RMS = -10088.7415773543 0.0003421600 after 17 LBFGS steps Proposed step size: 0.0012260107 New energy: -10088.7415777827 LBFGS step = 0.001226011 Function value and RMS = -10088.7415777827 0.0003547949 after 18 LBFGS steps Proposed step size: 0.0010137668 New energy: -10088.7415782018 LBFGS step = 0.001013767 Function value and RMS = -10088.7415782018 0.0004105880 after 19 LBFGS steps Proposed step size: 0.0006661053 New energy: -10088.7415785734 LBFGS step = 0.000666105 Function value and RMS = -10088.7415785734 0.0003351288 after 20 LBFGS steps Proposed step size: 0.0010850150 New energy: -10088.7415790623 LBFGS step = 0.001085015 Function value and RMS = -10088.7415790623 0.0004572839 after 21 LBFGS steps Proposed step size: 0.0005321328 New energy: -10088.7415794553 LBFGS step = 0.000532133 Function value and RMS = -10088.7415794553 0.0003630623 after 22 LBFGS steps Proposed step size: 0.0002993820 New energy: -10088.7415797692 LBFGS step = 0.000299382 Function value and RMS = -10088.7415797692 0.0003340262 after 23 LBFGS steps Proposed step size: 0.0012944965 New energy: -10088.7415802870 LBFGS step = 0.001294496 Function value and RMS = -10088.7415802870 0.0005272062 after 24 LBFGS steps Proposed step size: 0.0012935028 New energy: -10088.7415806856 LBFGS step = 0.001293503 Function value and RMS = -10088.7415806856 0.0004859682 after 25 LBFGS steps Proposed step size: 0.0003913650 New energy: -10088.7415810917 LBFGS step = 0.000391365 Function value and RMS = -10088.7415810917 0.0003454950 after 26 LBFGS steps Proposed step size: 0.0014229775 New energy: -10088.7415817156 LBFGS step = 0.001422978 Function value and RMS = -10088.7415817156 0.0003324649 after 27 LBFGS steps Proposed step size: 0.0010413345 New energy: -10088.7415819913 LBFGS step = 0.001041335 Function value and RMS = -10088.7415819913 0.0004970874 after 28 LBFGS steps Proposed step size: 0.0008157771 New energy: -10088.7415824821 LBFGS step = 0.000815777 Function value and RMS = -10088.7415824821 0.0003633150 after 29 LBFGS steps Proposed step size: 0.0012239468 New energy: -10088.7415829021 LBFGS step = 0.001223947 Function value and RMS = -10088.7415829021 0.0004533633 after 30 LBFGS steps Proposed step size: 0.0006752243 New energy: -10088.7415833278 LBFGS step = 0.000675224 Function value and RMS = -10088.7415833278 0.0003853367 after 31 LBFGS steps Proposed step size: 0.0002532410 New energy: -10088.7415836258 LBFGS step = 0.000253241 Function value and RMS = -10088.7415836258 0.0003336530 after 32 LBFGS steps Proposed step size: 0.0015044178 New energy: -10088.7415840356 LBFGS step = 0.001504418 Function value and RMS = -10088.7415840356 0.0007207714 after 33 LBFGS steps Proposed step size: 0.0009867747 New energy: -10088.7415846065 LBFGS step = 0.000986775 Function value and RMS = -10088.7415846065 0.0004137206 after 34 LBFGS steps Proposed step size: 0.0001628965 New energy: -10088.7415847937 LBFGS step = 0.000162897 Function value and RMS = -10088.7415847937 0.0002945623 after 35 LBFGS steps Proposed step size: 0.0010467504 New energy: -10088.7415853590 LBFGS step = 0.001046750 Function value and RMS = -10088.7415853590 0.0002598225 after 36 LBFGS steps Proposed step size: 0.0013190644 New energy: -10088.7415856002 LBFGS step = 0.001319064 Function value and RMS = -10088.7415856002 0.0006205496 after 37 LBFGS steps Proposed step size: 0.0003997434 New energy: -10088.7415860435 LBFGS step = 0.000399743 Function value and RMS = -10088.7415860435 0.0003611342 after 38 LBFGS steps Proposed step size: 0.0008755476 New energy: -10088.7415865539 LBFGS step = 0.000875548 Function value and RMS = -10088.7415865539 0.0002762171 after 39 LBFGS steps Proposed step size: 0.0007091127 New energy: -10088.7415867569 LBFGS step = 0.000709113 Function value and RMS = -10088.7415867569 0.0003276342 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0020410415 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0003276 Beginning of optimization cycle 82. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.83522 -7.79615 -7.87428 -10088.741590659134 -10088.741590689868 -10088.741586756893 Predicted gradient component = 0.0000153668 Function value and RMS = -7.7961487042 0.0018268236 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1183917032 ,factor on device: 0.1183917032 ,G norm: 0.1183917032 Proposed step size: 0.0118391703 D,D2,D3,E+,E-,E = -7.82032 -7.79330 -7.84733 -10088.741590659134 -10088.741590674967 -10088.741586756893 Predicted gradient component = 0.0000079162 New energy: -7.7933029599 Function increased from -7.7961487042 to -7.7933029599 - reducing step size to 0.0001401660 D,D2,D3,E+,E-,E = -7.86409 -7.79614 -7.93204 -10088.741590687074 -10088.741590690799 -10088.741586756893 Predicted gradient component = 0.0000018626 New energy: -7.7961351490 LBFGS step = 0.000140166 Function value and RMS = -7.7961351490 0.0058734501 after 1 LBFGS steps Eigenvalue % change = 0.000173871 Proposed step size: 0.000094884 D,D2,D3,E+,E-,E = -7.88923 -7.79615 -7.98232 -10088.741590687074 -10088.741590715945 -10088.741586756893 Predicted gradient component = 0.0000144355 New energy: -7.7961517206 LBFGS step = 0.000094884 Function value and RMS = -7.7961517206 0.0006361949 after 2 LBFGS steps Eigenvalue % change = 0.000212561 Proposed step size: 0.000010980 D,D2,D3,E+,E-,E = -7.85757 -7.79615 -7.91899 -10088.741590676829 -10088.741590694524 -10088.741586756893 Predicted gradient component = 0.0000088476 New energy: -7.7961520977 LBFGS step = 0.000010980 Function value and RMS = -7.7961520977 0.0005018384 after 3 LBFGS steps Eigenvalue % change = 0.000004838 Proposed step size: 0.000066265 D,D2,D3,E+,E-,E = -7.83801 -7.79615 -7.87987 -10088.741590672173 -10088.741590679623 -10088.741586756893 Predicted gradient component = 0.0000037253 New energy: -7.7961531010 LBFGS step = 0.000066265 Function value and RMS = -7.7961531010 0.0008096554 after 4 LBFGS steps Eigenvalue % change = 0.000012868 Proposed step size: 0.000044582 D,D2,D3,E+,E-,E = -7.85198 -7.79615 -7.90781 -10088.741590683348 -10088.741590682417 -10088.741586756893 Predicted gradient component = -0.0000004657 New energy: -7.7961531764 LBFGS step = 0.000044582 Function value and RMS = -7.7961531764 0.0012750177 after 5 LBFGS steps Eigenvalue % change = 0.000000968 Proposed step size: 0.000015650 D,D2,D3,E+,E-,E = -7.84639 -7.79615 -7.89663 -10088.741590670310 -10088.741590689868 -10088.741586756893 Predicted gradient component = 0.0000097789 New energy: -7.7961536289 LBFGS step = 0.000015650 Function value and RMS = -7.7961536289 0.0004511576 after 6 LBFGS steps Eigenvalue % change = 0.000005804 Proposed step size: 0.000009495 D,D2,D3,E+,E-,E = -7.87154 -7.79615 -7.94692 -10088.741590698250 -10088.741590687074 -10088.741586756893 Predicted gradient component = -0.0000055879 New energy: -7.7961538153 LBFGS step = 0.000009495 Function value and RMS = -7.7961538153 0.0003047465 after 7 LBFGS steps Eigenvalue % change = 0.000002391 Proposed step size: 0.000036140 D,D2,D3,E+,E-,E = -7.84919 -7.79615 -7.90222 -10088.741590685211 -10088.741590677761 -10088.741586756893 Predicted gradient component = -0.0000037253 New energy: -7.7961541612 LBFGS step = 0.000036140 Function value and RMS = -7.7961541612 0.0004210676 after 8 LBFGS steps Eigenvalue % change = 0.000004437 Proposed step size: 0.000035935 D,D2,D3,E+,E-,E = -7.81845 -7.79615 -7.84075 -10088.741590649821 -10088.741590682417 -10088.741586756893 Predicted gradient component = 0.0000162981 New energy: -7.7961544576 LBFGS step = 0.000035935 Function value and RMS = -7.7961544576 0.0003806659 after 9 LBFGS steps Eigenvalue % change = 0.000003803 Proposed step size: 0.000068996 D,D2,D3,E+,E-,E = -7.80448 -7.79615 -7.81281 -10088.741590617225 -10088.741590701044 -10088.741586756893 Predicted gradient component = 0.0000419095 New energy: -7.7961545344 LBFGS step = 0.000068996 Function value and RMS = -7.7961545344 0.0009860513 after 10 LBFGS steps Eigenvalue % change = 0.000000984 Proposed step size: 0.000012896 D,D2,D3,E+,E-,E = -7.85757 -7.79615 -7.91898 -10088.741590679623 -10088.741590691730 -10088.741586756893 Predicted gradient component = 0.0000060536 New energy: -7.7961548015 LBFGS step = 0.000012896 Function value and RMS = -7.7961548015 0.0002138254 after 11 LBFGS steps Eigenvalue % change = 0.000003427 Diagonal inverse Hessian elements = 0.0001518709 Reason for termination: Convergence achieved Smallest eigenvalue converged in 11 steps value is -7.796155 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.796155 0.000000 0.500000 0.000165 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7415867830 0.0003276342 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0017072318 New energy: -10088.7415871676 LBFGS step = 0.001707232 Function value and RMS = -10088.7415871676 0.0008604452 after 1 LBFGS steps Proposed step size: 0.0006877202 New energy: -10088.7415877422 LBFGS step = 0.000687720 Function value and RMS = -10088.7415877422 0.0003242928 after 2 LBFGS steps Proposed step size: 0.0002634934 New energy: -10088.7415880347 LBFGS step = 0.000263493 Function value and RMS = -10088.7415880347 0.0002610052 after 3 LBFGS steps Proposed step size: 0.0006524139 New energy: -10088.7415884444 LBFGS step = 0.000652414 Function value and RMS = -10088.7415884444 0.0003443390 after 4 LBFGS steps Proposed step size: 0.0011808338 New energy: -10088.7415889502 LBFGS step = 0.001180834 Function value and RMS = -10088.7415889502 0.0004739843 after 5 LBFGS steps Proposed step size: 0.0022284672 New energy: -10088.7415894102 LBFGS step = 0.002228467 Function value and RMS = -10088.7415894102 0.0005999618 after 6 LBFGS steps Proposed step size: 0.0003620635 New energy: -10088.7415899187 LBFGS step = 0.000362064 Function value and RMS = -10088.7415899187 0.0002905875 after 7 LBFGS steps Proposed step size: 0.0003413485 New energy: -10088.7415901860 LBFGS step = 0.000341348 Function value and RMS = -10088.7415901860 0.0003190149 after 8 LBFGS steps Proposed step size: 0.0007591754 New energy: -10088.7415905427 LBFGS step = 0.000759175 Function value and RMS = -10088.7415905427 0.0003952010 after 9 LBFGS steps Proposed step size: 0.0021433182 New energy: -10088.7415908827 LBFGS step = 0.002143318 Function value and RMS = -10088.7415908827 0.0009078987 after 10 LBFGS steps Proposed step size: 0.0004078150 New energy: -10088.7415915793 LBFGS step = 0.000407815 Function value and RMS = -10088.7415915793 0.0003258997 after 11 LBFGS steps Proposed step size: 0.0004262818 New energy: -10088.7415918251 LBFGS step = 0.000426282 Function value and RMS = -10088.7415918251 0.0002755764 after 12 LBFGS steps Proposed step size: 0.0008518407 New energy: -10088.7415922098 LBFGS step = 0.000851841 Function value and RMS = -10088.7415922098 0.0003488812 after 13 LBFGS steps Proposed step size: 0.0015052038 New energy: -10088.7415927202 LBFGS step = 0.001505204 Function value and RMS = -10088.7415927202 0.0004690566 after 14 LBFGS steps Proposed step size: 0.0026370052 New energy: -10088.7415929465 LBFGS step = 0.002637005 Function value and RMS = -10088.7415929465 0.0007023334 after 15 LBFGS steps Proposed step size: 0.0000306108 New energy: -10088.7415935239 LBFGS step = 0.000030611 Function value and RMS = -10088.7415935239 0.0002868827 after 16 LBFGS steps Proposed step size: 0.0000550053 New energy: -10088.7415938033 LBFGS step = 0.000055005 Function value and RMS = -10088.7415938033 0.0003091494 after 17 LBFGS steps Proposed step size: 0.0005906101 New energy: -10088.7415941339 LBFGS step = 0.000590610 Function value and RMS = -10088.7415941339 0.0003836856 after 18 LBFGS steps Proposed step size: 0.0016607203 New energy: -10088.7415946750 LBFGS step = 0.001660720 Function value and RMS = -10088.7415946750 0.0007563145 after 19 LBFGS steps Proposed step size: 0.0015067287 New energy: -10088.7415951937 LBFGS step = 0.001506729 Function value and RMS = -10088.7415951937 0.0003462204 after 20 LBFGS steps Proposed step size: 0.0007510921 New energy: -10088.7415955747 LBFGS step = 0.000751092 Function value and RMS = -10088.7415955747 0.0002679248 after 21 LBFGS steps Proposed step size: 0.0011003360 New energy: -10088.7415959220 LBFGS step = 0.001100336 Function value and RMS = -10088.7415959220 0.0003687027 after 22 LBFGS steps Proposed step size: 0.0013267092 New energy: -10088.7415963383 LBFGS step = 0.001326709 Function value and RMS = -10088.7415963383 0.0006030885 after 23 LBFGS steps Proposed step size: 0.0006830720 New energy: -10088.7415967556 LBFGS step = 0.000683072 Function value and RMS = -10088.7415967556 0.0003906782 after 24 LBFGS steps Proposed step size: 0.0007895493 New energy: -10088.7415972650 LBFGS step = 0.000789549 Function value and RMS = -10088.7415972650 0.0002804601 after 25 LBFGS steps Proposed step size: 0.0006502569 New energy: -10088.7415976757 LBFGS step = 0.000650257 Function value and RMS = -10088.7415976757 0.0003708813 after 26 LBFGS steps Proposed step size: 0.0011311527 New energy: -10088.7415980492 LBFGS step = 0.001131153 Function value and RMS = -10088.7415980492 0.0004084547 after 27 LBFGS steps Proposed step size: 0.0012040889 New energy: -10088.7415984962 LBFGS step = 0.001204089 Function value and RMS = -10088.7415984962 0.0004173705 after 28 LBFGS steps Proposed step size: 0.0011477452 New energy: -10088.7415989246 LBFGS step = 0.001147745 Function value and RMS = -10088.7415989246 0.0003157625 after 29 LBFGS steps Proposed step size: 0.0008289722 New energy: -10088.7415992524 LBFGS step = 0.000828972 Function value and RMS = -10088.7415992524 0.0003529754 after 30 LBFGS steps Proposed step size: 0.0009140868 New energy: -10088.7415997274 LBFGS step = 0.000914087 Function value and RMS = -10088.7415997274 0.0004260001 after 31 LBFGS steps Proposed step size: 0.0012352401 New energy: -10088.7416001540 LBFGS step = 0.001235240 Function value and RMS = -10088.7416001540 0.0003927198 after 32 LBFGS steps Proposed step size: 0.0007194765 New energy: -10088.7416005842 LBFGS step = 0.000719476 Function value and RMS = -10088.7416005842 0.0003239835 after 33 LBFGS steps Proposed step size: 0.0009290651 New energy: -10088.7416010462 LBFGS step = 0.000929065 Function value and RMS = -10088.7416010462 0.0003935621 after 34 LBFGS steps Proposed step size: 0.0007839239 New energy: -10088.7416015249 LBFGS step = 0.000783924 Function value and RMS = -10088.7416015249 0.0003951514 after 35 LBFGS steps Proposed step size: 0.0008499457 New energy: -10088.7416020203 LBFGS step = 0.000849946 Function value and RMS = -10088.7416020203 0.0003153228 after 36 LBFGS steps Proposed step size: 0.0012077605 New energy: -10088.7416023361 LBFGS step = 0.001207761 Function value and RMS = -10088.7416023361 0.0003938185 after 37 LBFGS steps Proposed step size: 0.0007579140 New energy: -10088.7416027440 LBFGS step = 0.000757914 Function value and RMS = -10088.7416027440 0.0003668991 after 38 LBFGS steps Proposed step size: 0.0006525427 New energy: -10088.7416031193 LBFGS step = 0.000652543 Function value and RMS = -10088.7416031193 0.0003357595 after 39 LBFGS steps Proposed step size: 0.0011239972 New energy: -10088.7416035729 LBFGS step = 0.001123997 Function value and RMS = -10088.7416035729 0.0004227066 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009374997 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004227 Beginning of optimization cycle 83. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78493 -7.79650 -7.77335 -10088.741607459262 -10088.741607471369 -10088.741603572853 Predicted gradient component = 0.0000060536 Function value and RMS = -7.7965003999 0.0045359444 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.2939627979 ,factor on device: 0.2939627979 ,G norm: 0.2939627979 Proposed step size: 0.0293962798 D,D2,D3,E+,E-,E = -7.65081 -7.63399 -7.66764 -10088.741607393138 -10088.741607403383 -10088.741603572853 Predicted gradient component = 0.0000051223 New energy: -7.6339876256 Function increased from -7.7965003999 to -7.6339876256 - reducing step size to 0.0008641413 D,D2,D3,E+,E-,E = -7.79890 -7.79510 -7.80269 -10088.741607430391 -10088.741607514210 -10088.741603572853 Predicted gradient component = 0.0000419095 New energy: -7.7951037739 Function increased from -7.7965003999 to -7.7951037739 - reducing step size to 0.0000864141 D,D2,D3,E+,E-,E = -7.80448 -7.79651 -7.81246 -10088.741607456468 -10088.741607493721 -10088.741603572853 Predicted gradient component = 0.0000186265 New energy: -7.7965092586 LBFGS step = 0.000086414 Function value and RMS = -7.7965092586 0.0017208977 after 1 LBFGS steps Eigenvalue % change = 0.000113624 Proposed step size: 0.000021259 D,D2,D3,E+,E-,E = -7.83708 -7.79651 -7.87765 -10088.741607469507 -10088.741607513279 -10088.741603572853 Predicted gradient component = 0.0000218861 New energy: -7.7965106118 LBFGS step = 0.000021259 Function value and RMS = -7.7965106118 0.0005235124 after 2 LBFGS steps Eigenvalue % change = 0.000017356 Proposed step size: 0.000009771 D,D2,D3,E+,E-,E = -7.84360 -7.79651 -7.89069 -10088.741607476026 -10088.741607513279 -10088.741603572853 Predicted gradient component = 0.0000186265 New energy: -7.7965108972 LBFGS step = 0.000009771 Function value and RMS = -7.7965108972 0.0003994688 after 3 LBFGS steps Eigenvalue % change = 0.000003660 Proposed step size: 0.000025055 D,D2,D3,E+,E-,E = -7.84174 -7.79651 -7.88696 -10088.741607483476 -10088.741607503965 -10088.741603572853 Predicted gradient component = 0.0000102445 New energy: -7.7965112356 LBFGS step = 0.000025055 Function value and RMS = -7.7965112356 0.0003147598 after 4 LBFGS steps Eigenvalue % change = 0.000004341 Proposed step size: 0.000021556 D,D2,D3,E+,E-,E = -7.81845 -7.79651 -7.84039 -10088.741607466713 -10088.741607497446 -10088.741603572853 Predicted gradient component = 0.0000153668 New energy: -7.7965111835 LBFGS step = 0.000021556 Function value and RMS = -7.7965111835 0.0008372179 after 5 LBFGS steps Eigenvalue % change = 0.000000669 Proposed step size: 0.000007572 D,D2,D3,E+,E-,E = -7.83987 -7.79651 -7.88324 -10088.741607478820 -10088.741607506759 -10088.741603572853 Predicted gradient component = 0.0000139698 New energy: -7.7965113590 LBFGS step = 0.000007572 Function value and RMS = -7.7965113590 0.0002047452 after 6 LBFGS steps Eigenvalue % change = 0.000002251 Diagonal inverse Hessian elements = 0.0001509068 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.796511 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.796511 0.000000 0.500000 0.000152 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416035458 0.0004227066 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0009425068 New energy: -10088.7416039482 LBFGS step = 0.000942507 Function value and RMS = -10088.7416039482 0.0004671042 after 1 LBFGS steps Proposed step size: 0.0002203554 New energy: -10088.7416041577 LBFGS step = 0.000220355 Function value and RMS = -10088.7416041577 0.0003063858 after 2 LBFGS steps Proposed step size: 0.0007015522 New energy: -10088.7416045601 LBFGS step = 0.000701552 Function value and RMS = -10088.7416045601 0.0002772281 after 3 LBFGS steps Proposed step size: 0.0009992470 New energy: -10088.7416049335 LBFGS step = 0.000999247 Function value and RMS = -10088.7416049335 0.0003525243 after 4 LBFGS steps Proposed step size: 0.0020423298 New energy: -10088.7416052809 LBFGS step = 0.002042330 Function value and RMS = -10088.7416052809 0.0005380171 after 5 LBFGS steps Proposed step size: 0.0005322641 New energy: -10088.7416056683 LBFGS step = 0.000532264 Function value and RMS = -10088.7416056683 0.0002976592 after 6 LBFGS steps Proposed step size: 0.0003169922 New energy: -10088.7416059216 LBFGS step = 0.000316992 Function value and RMS = -10088.7416059216 0.0002929081 after 7 LBFGS steps Proposed step size: 0.0006034367 New energy: -10088.7416063845 LBFGS step = 0.000603437 Function value and RMS = -10088.7416063845 0.0003446942 after 8 LBFGS steps Proposed step size: 0.0015446488 New energy: -10088.7416065782 LBFGS step = 0.001544649 Function value and RMS = -10088.7416065782 0.0008246481 after 9 LBFGS steps Proposed step size: 0.0001939193 New energy: -10088.7416070327 LBFGS step = 0.000193919 Function value and RMS = -10088.7416070327 0.0002936407 after 10 LBFGS steps Proposed step size: 0.0002928371 New energy: -10088.7416072153 LBFGS step = 0.000292837 Function value and RMS = -10088.7416072153 0.0002257314 after 11 LBFGS steps Proposed step size: 0.0006121457 New energy: -10088.7416074518 LBFGS step = 0.000612146 Function value and RMS = -10088.7416074518 0.0002851199 after 12 LBFGS steps Proposed step size: 0.0009214832 New energy: -10088.7416078513 LBFGS step = 0.000921483 Function value and RMS = -10088.7416078513 0.0003811516 after 13 LBFGS steps Proposed step size: 0.0019669648 New energy: -10088.7416080106 LBFGS step = 0.001966965 Function value and RMS = -10088.7416080106 0.0006565531 after 14 LBFGS steps Proposed step size: 0.0001302306 New energy: -10088.7416085070 LBFGS step = 0.000130231 Function value and RMS = -10088.7416085070 0.0002410594 after 15 LBFGS steps Proposed step size: 0.0000471176 New energy: -10088.7416086476 LBFGS step = 0.000047118 Function value and RMS = -10088.7416086476 0.0002456969 after 16 LBFGS steps Proposed step size: 0.0003559649 New energy: -10088.7416089727 LBFGS step = 0.000355965 Function value and RMS = -10088.7416089727 0.0003019184 after 17 LBFGS steps Proposed step size: 0.0010831553 New energy: -10088.7416092101 LBFGS step = 0.001083155 Function value and RMS = -10088.7416092101 0.0006344950 after 18 LBFGS steps Proposed step size: 0.0009180481 New energy: -10088.7416097140 LBFGS step = 0.000918048 Function value and RMS = -10088.7416097140 0.0002845988 after 19 LBFGS steps Proposed step size: 0.0006664576 New energy: -10088.7416099627 LBFGS step = 0.000666458 Function value and RMS = -10088.7416099627 0.0002339639 after 20 LBFGS steps Proposed step size: 0.0009311611 New energy: -10088.7416101480 LBFGS step = 0.000931161 Function value and RMS = -10088.7416101480 0.0003095247 after 21 LBFGS steps Proposed step size: 0.0012209364 New energy: -10088.7416104637 LBFGS step = 0.001220936 Function value and RMS = -10088.7416104637 0.0005125229 after 22 LBFGS steps Proposed step size: 0.0007284802 New energy: -10088.7416108325 LBFGS step = 0.000728480 Function value and RMS = -10088.7416108325 0.0003119130 after 23 LBFGS steps Proposed step size: 0.0004880779 New energy: -10088.7416112116 LBFGS step = 0.000488078 Function value and RMS = -10088.7416112116 0.0002530907 after 24 LBFGS steps Proposed step size: 0.0005618387 New energy: -10088.7416114435 LBFGS step = 0.000561839 Function value and RMS = -10088.7416114435 0.0003941241 after 25 LBFGS steps Proposed step size: 0.0006434237 New energy: -10088.7416117731 LBFGS step = 0.000643424 Function value and RMS = -10088.7416117731 0.0003478985 after 26 LBFGS steps Proposed step size: 0.0009475380 New energy: -10088.7416121885 LBFGS step = 0.000947538 Function value and RMS = -10088.7416121885 0.0002912567 after 27 LBFGS steps Proposed step size: 0.0018081089 New energy: -10088.7416123385 LBFGS step = 0.001808109 Function value and RMS = -10088.7416123385 0.0006509356 after 28 LBFGS steps Proposed step size: 0.0003289455 New energy: -10088.7416127361 LBFGS step = 0.000328945 Function value and RMS = -10088.7416127361 0.0002803651 after 29 LBFGS steps Proposed step size: 0.0001538501 New energy: -10088.7416128656 LBFGS step = 0.000153850 Function value and RMS = -10088.7416128656 0.0002597446 after 30 LBFGS steps Proposed step size: 0.0006993760 New energy: -10088.7416132893 LBFGS step = 0.000699376 Function value and RMS = -10088.7416132893 0.0003140397 after 31 LBFGS steps Proposed step size: 0.0010463588 New energy: -10088.7416136181 LBFGS step = 0.001046359 Function value and RMS = -10088.7416136181 0.0005031309 after 32 LBFGS steps Proposed step size: 0.0011382085 New energy: -10088.7416139646 LBFGS step = 0.001138208 Function value and RMS = -10088.7416139646 0.0002848537 after 33 LBFGS steps Proposed step size: 0.0008176720 New energy: -10088.7416143501 LBFGS step = 0.000817672 Function value and RMS = -10088.7416143501 0.0002416723 after 34 LBFGS steps Proposed step size: 0.0010010835 New energy: -10088.7416146016 LBFGS step = 0.001001084 Function value and RMS = -10088.7416146016 0.0003982728 after 35 LBFGS steps Proposed step size: 0.0006125885 New energy: -10088.7416147962 LBFGS step = 0.000612589 Function value and RMS = -10088.7416147962 0.0003253304 after 36 LBFGS steps Proposed step size: 0.0005012305 New energy: -10088.7416151213 LBFGS step = 0.000501231 Function value and RMS = -10088.7416151213 0.0002771586 after 37 LBFGS steps Proposed step size: 0.0009570722 New energy: -10088.7416154761 LBFGS step = 0.000957072 Function value and RMS = -10088.7416154761 0.0004120922 after 38 LBFGS steps Proposed step size: 0.0007488551 New energy: -10088.7416157499 LBFGS step = 0.000748855 Function value and RMS = -10088.7416157499 0.0003681818 after 39 LBFGS steps Proposed step size: 0.0002744250 New energy: -10088.7416159296 LBFGS step = 0.000274425 Function value and RMS = -10088.7416159296 0.0002728937 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006942997 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0002729 Beginning of optimization cycle 84. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.76630 -7.79774 -7.73486 -10088.741619839333 -10088.741619786248 -10088.741615929641 Predicted gradient component = -0.0000265427 Function value and RMS = -7.7977354621 0.0020027840 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1297952352 ,factor on device: 0.1297952352 ,G norm: 0.1297952352 Proposed step size: 0.0129795235 D,D2,D3,E+,E-,E = -7.78306 -7.79167 -7.77446 -10088.741619834676 -10088.741619807668 -10088.741615929641 Predicted gradient component = -0.0000135042 New energy: -7.7916654023 Function increased from -7.7977354621 to -7.7916654023 - reducing step size to 0.0001684680 D,D2,D3,E+,E-,E = -7.75885 -7.79769 -7.72000 -10088.741619817913 -10088.741619800217 -10088.741615929641 Predicted gradient component = -0.0000088476 New energy: -7.7976944440 LBFGS step = 0.000168468 Function value and RMS = -7.7976944440 0.0097518689 after 1 LBFGS steps Eigenvalue % change = 0.000526029 Proposed step size: 0.000138312 D,D2,D3,E+,E-,E = -7.77747 -7.79774 -7.75721 -10088.741619865410 -10088.741619771346 -10088.741615929641 Predicted gradient component = -0.0000470318 New energy: -7.7977374642 LBFGS step = 0.000138312 Function value and RMS = -7.7977374642 0.0002698796 after 2 LBFGS steps Eigenvalue % change = 0.000551702 Diagonal inverse Hessian elements = 0.0002171986 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797737 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.797737 0.000000 0.500000 0.000133 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416159548 0.0002728937 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0008986077 New energy: -10088.7416162686 LBFGS step = 0.000898608 Function value and RMS = -10088.7416162686 0.0003005240 after 1 LBFGS steps Proposed step size: 0.0006178826 New energy: -10088.7416164745 LBFGS step = 0.000617883 Function value and RMS = -10088.7416164745 0.0003845539 after 2 LBFGS steps Proposed step size: 0.0004101063 New energy: -10088.7416166579 LBFGS step = 0.000410106 Function value and RMS = -10088.7416166579 0.0003141422 after 3 LBFGS steps Proposed step size: 0.0012053700 New energy: -10088.7416170798 LBFGS step = 0.001205370 Function value and RMS = -10088.7416170798 0.0004262117 after 4 LBFGS steps Proposed step size: 0.0006370478 New energy: -10088.7416173443 LBFGS step = 0.000637048 Function value and RMS = -10088.7416173443 0.0003841524 after 5 LBFGS steps Proposed step size: 0.0000483273 New energy: -10088.7416175120 LBFGS step = 0.000048327 Function value and RMS = -10088.7416175120 0.0002544778 after 6 LBFGS steps Proposed step size: 0.0004493032 New energy: -10088.7416177951 LBFGS step = 0.000449303 Function value and RMS = -10088.7416177951 0.0002257882 after 7 LBFGS steps Proposed step size: 0.0005995417 New energy: -10088.7416180950 LBFGS step = 0.000599542 Function value and RMS = -10088.7416180950 0.0002617280 after 8 LBFGS steps Proposed step size: 0.0015923248 New energy: -10088.7416180409 LBFGS step = 0.001592325 Function value and RMS = -10088.7416180409 0.0009033488 after 9 LBFGS steps Proposed step size: 0.0003053553 New energy: -10088.7416185746 LBFGS step = 0.000305355 Function value and RMS = -10088.7416185746 0.0002423101 after 10 LBFGS steps Proposed step size: 0.0001057622 New energy: -10088.7416187162 LBFGS step = 0.000105762 Function value and RMS = -10088.7416187162 0.0001925223 after 11 LBFGS steps Proposed step size: 0.0005140725 New energy: -10088.7416190403 LBFGS step = 0.000514073 Function value and RMS = -10088.7416190403 0.0002702581 after 12 LBFGS steps Proposed step size: 0.0008742811 New energy: -10088.7416193038 LBFGS step = 0.000874281 Function value and RMS = -10088.7416193038 0.0004326065 after 13 LBFGS steps Proposed step size: 0.0011100529 New energy: -10088.7416196996 LBFGS step = 0.001110053 Function value and RMS = -10088.7416196996 0.0002842341 after 14 LBFGS steps Proposed step size: 0.0005814977 New energy: -10088.7416199418 LBFGS step = 0.000581498 Function value and RMS = -10088.7416199418 0.0002296001 after 15 LBFGS steps Proposed step size: 0.0009298671 New energy: -10088.7416202575 LBFGS step = 0.000929867 Function value and RMS = -10088.7416202575 0.0004428171 after 16 LBFGS steps Proposed step size: 0.0003242757 New energy: -10088.7416204121 LBFGS step = 0.000324276 Function value and RMS = -10088.7416204121 0.0002886461 after 17 LBFGS steps Proposed step size: 0.0003322552 New energy: -10088.7416207129 LBFGS step = 0.000332255 Function value and RMS = -10088.7416207129 0.0002615791 after 18 LBFGS steps Proposed step size: 0.0008813855 New energy: -10088.7416209681 LBFGS step = 0.000881385 Function value and RMS = -10088.7416209681 0.0002939781 after 19 LBFGS steps Proposed step size: 0.0008994097 New energy: -10088.7416211665 LBFGS step = 0.000899410 Function value and RMS = -10088.7416211665 0.0005194137 after 20 LBFGS steps Proposed step size: 0.0004229923 New energy: -10088.7416213872 LBFGS step = 0.000422992 Function value and RMS = -10088.7416213872 0.0002864036 after 21 LBFGS steps Proposed step size: 0.0005453302 New energy: -10088.7416215269 LBFGS step = 0.000545330 Function value and RMS = -10088.7416215269 0.0002265774 after 22 LBFGS steps Proposed step size: 0.0004473581 New energy: -10088.7416217998 LBFGS step = 0.000447358 Function value and RMS = -10088.7416217998 0.0002636864 after 23 LBFGS steps Proposed step size: 0.0009587189 New energy: -10088.7416219832 LBFGS step = 0.000958719 Function value and RMS = -10088.7416219832 0.0004249866 after 24 LBFGS steps Proposed step size: 0.0008625052 New energy: -10088.7416223176 LBFGS step = 0.000862505 Function value and RMS = -10088.7416223176 0.0002896619 after 25 LBFGS steps Proposed step size: 0.0000928656 New energy: -10088.7416225513 LBFGS step = 0.000092866 Function value and RMS = -10088.7416225513 0.0001966246 after 26 LBFGS steps Proposed step size: 0.0003253691 New energy: -10088.7416227208 LBFGS step = 0.000325369 Function value and RMS = -10088.7416227208 0.0002640776 after 27 LBFGS steps Proposed step size: 0.0005443393 New energy: -10088.7416229602 LBFGS step = 0.000544339 Function value and RMS = -10088.7416229602 0.0003882146 after 28 LBFGS steps Proposed step size: 0.0005454164 New energy: -10088.7416231036 LBFGS step = 0.000545416 Function value and RMS = -10088.7416231036 0.0002808418 after 29 LBFGS steps Proposed step size: 0.0010777059 New energy: -10088.7416233988 LBFGS step = 0.001077706 Function value and RMS = -10088.7416233988 0.0002998780 after 30 LBFGS steps Proposed step size: 0.0006028405 New energy: -10088.7416235609 LBFGS step = 0.000602841 Function value and RMS = -10088.7416235609 0.0003170074 after 31 LBFGS steps Proposed step size: 0.0001098532 New energy: -10088.7416237341 LBFGS step = 0.000109853 Function value and RMS = -10088.7416237341 0.0002536087 after 32 LBFGS steps Proposed step size: 0.0006192081 New energy: -10088.7416241234 LBFGS step = 0.000619208 Function value and RMS = -10088.7416241234 0.0003282528 after 33 LBFGS steps Proposed step size: 0.0005577309 New energy: -10088.7416242883 LBFGS step = 0.000557731 Function value and RMS = -10088.7416242883 0.0004026678 after 34 LBFGS steps Proposed step size: 0.0001054243 New energy: -10088.7416243330 LBFGS step = 0.000105424 Function value and RMS = -10088.7416243330 0.0002549958 after 35 LBFGS steps Proposed step size: 0.0006869949 New energy: -10088.7416246589 LBFGS step = 0.000686995 Function value and RMS = -10088.7416246589 0.0001973634 after 36 LBFGS steps Proposed step size: 0.0005898400 New energy: -10088.7416248722 LBFGS step = 0.000589840 Function value and RMS = -10088.7416248722 0.0002392242 after 37 LBFGS steps Proposed step size: 0.0012305001 New energy: -10088.7416251423 LBFGS step = 0.001230500 Function value and RMS = -10088.7416251423 0.0005219728 after 38 LBFGS steps Proposed step size: 0.0011181192 New energy: -10088.7416254878 LBFGS step = 0.001118119 Function value and RMS = -10088.7416254878 0.0002480086 after 39 LBFGS steps Proposed step size: 0.0000491470 New energy: -10088.7416255996 LBFGS step = 0.000049147 Function value and RMS = -10088.7416255996 0.0001881635 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008847989 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001882 Beginning of optimization cycle 85. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80262 -7.79892 -7.80632 -10088.741629496217 -10088.741629505530 -10088.741625599563 Predicted gradient component = 0.0000046566 Function value and RMS = -7.7989245435 0.0009322025 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0604136282 ,factor on device: 0.0604136282 ,G norm: 0.0604136282 Proposed step size: 0.0060413628 D,D2,D3,E+,E-,E = -7.81659 -7.79874 -7.83444 -10088.741629511118 -10088.741629504599 -10088.741625599563 Predicted gradient component = -0.0000032596 New energy: -7.7987422661 LBFGS step = 0.000364981 Function value and RMS = -7.7987422661 0.0193331622 after 1 LBFGS steps Eigenvalue % change = 0.002337268 Proposed step size: 0.000340199 D,D2,D3,E+,E-,E = -7.80635 -7.79893 -7.81377 -10088.741629521362 -10088.741629484110 -10088.741625599563 Predicted gradient component = -0.0000186265 New energy: -7.7989254075 LBFGS step = 0.000340199 Function value and RMS = -7.7989254075 0.0004079972 after 2 LBFGS steps Eigenvalue % change = 0.002348290 Proposed step size: 0.000007170 D,D2,D3,E+,E-,E = -7.78586 -7.79893 -7.77279 -10088.741629498079 -10088.741629486904 -10088.741625599563 Predicted gradient component = -0.0000055879 New energy: -7.7989255456 LBFGS step = 0.000007170 Function value and RMS = -7.7989255456 0.0003341669 after 3 LBFGS steps Eigenvalue % change = 0.000001771 Proposed step size: 0.000048085 D,D2,D3,E+,E-,E = -7.79331 -7.79893 -7.78769 -10088.741629504599 -10088.741629487835 -10088.741625599563 Predicted gradient component = -0.0000083819 New energy: -7.7989260318 LBFGS step = 0.000048085 Function value and RMS = -7.7989260318 0.0003622056 after 4 LBFGS steps Eigenvalue % change = 0.000006235 Proposed step size: 0.000040833 D,D2,D3,E+,E-,E = -7.78865 -7.79893 -7.77838 -10088.741629505530 -10088.741629482247 -10088.741625599563 Predicted gradient component = -0.0000116415 New energy: -7.7989256933 LBFGS step = 0.000040833 Function value and RMS = -7.7989256933 0.0013586103 after 5 LBFGS steps Eigenvalue % change = 0.000004341 Proposed step size: 0.000017612 D,D2,D3,E+,E-,E = -7.75792 -7.79893 -7.71691 -10088.741629483178 -10088.741629473865 -10088.741625599563 Predicted gradient component = -0.0000046566 New energy: -7.7989262101 LBFGS step = 0.000017612 Function value and RMS = -7.7989262101 0.0003140808 after 6 LBFGS steps Eigenvalue % change = 0.000006626 Proposed step size: 0.000006261 D,D2,D3,E+,E-,E = -7.79331 -7.79893 -7.78769 -10088.741629481316 -10088.741629511118 -10088.741625599563 Predicted gradient component = 0.0000149012 New energy: -7.7989262844 LBFGS step = 0.000006261 Function value and RMS = -7.7989262844 0.0002344453 after 7 LBFGS steps Eigenvalue % change = 0.000000953 Diagonal inverse Hessian elements = 0.0002482275 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.798926 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.798926 0.000000 0.500000 0.000190 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416256061 0.0001881635 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0002273644 New energy: -10088.7416259237 LBFGS step = 0.000227364 Function value and RMS = -10088.7416259237 0.0002721919 after 1 LBFGS steps Proposed step size: 0.0007115180 New energy: -10088.7416260177 LBFGS step = 0.000711518 Function value and RMS = -10088.7416260177 0.0005376851 after 2 LBFGS steps Proposed step size: 0.0002632053 New energy: -10088.7416263018 LBFGS step = 0.000263205 Function value and RMS = -10088.7416263018 0.0002609405 after 3 LBFGS steps Proposed step size: 0.0006920057 New energy: -10088.7416263772 LBFGS step = 0.000692006 Function value and RMS = -10088.7416263772 0.0001977260 after 4 LBFGS steps Proposed step size: 0.0006092730 New energy: -10088.7416264983 LBFGS step = 0.000609273 Function value and RMS = -10088.7416264983 0.0002291334 after 5 LBFGS steps Proposed step size: 0.0009997550 New energy: -10088.7416268615 LBFGS step = 0.000999755 Function value and RMS = -10088.7416268615 0.0002525386 after 6 LBFGS steps Proposed step size: 0.0016835791 New energy: -10088.7416264117 LBFGS step = 0.001683579 Function value and RMS = -10088.7416264117 0.0012127373 after 7 LBFGS steps Proposed step size: 0.0004652324 New energy: -10088.7416272415 LBFGS step = 0.000465232 Function value and RMS = -10088.7416272415 0.0002176347 after 8 LBFGS steps Proposed step size: 0.0001002566 New energy: -10088.7416273728 LBFGS step = 0.000100257 Function value and RMS = -10088.7416273728 0.0001583016 after 9 LBFGS steps Proposed step size: 0.0001765984 New energy: -10088.7416275749 LBFGS step = 0.000176598 Function value and RMS = -10088.7416275749 0.0002036820 after 10 LBFGS steps Proposed step size: 0.0005577507 New energy: -10088.7416278850 LBFGS step = 0.000557751 Function value and RMS = -10088.7416278850 0.0003587770 after 11 LBFGS steps Proposed step size: 0.0006932020 New energy: -10088.7416281048 LBFGS step = 0.000693202 Function value and RMS = -10088.7416281048 0.0002320632 after 12 LBFGS steps Proposed step size: 0.0008005297 New energy: -10088.7416283321 LBFGS step = 0.000800530 Function value and RMS = -10088.7416283321 0.0001971666 after 13 LBFGS steps Proposed step size: 0.0010613888 New energy: -10088.7416283945 LBFGS step = 0.001061389 Function value and RMS = -10088.7416283945 0.0004002970 after 14 LBFGS steps Proposed step size: 0.0002080865 New energy: -10088.7416286496 LBFGS step = 0.000208087 Function value and RMS = -10088.7416286496 0.0002292939 after 15 LBFGS steps Proposed step size: 0.0001011155 New energy: -10088.7416287698 LBFGS step = 0.000101116 Function value and RMS = -10088.7416287698 0.0002084214 after 16 LBFGS steps Proposed step size: 0.0002685492 New energy: -10088.7416288787 LBFGS step = 0.000268549 Function value and RMS = -10088.7416288787 0.0002269972 after 17 LBFGS steps Proposed step size: 0.0006949766 New energy: -10088.7416291079 LBFGS step = 0.000694977 Function value and RMS = -10088.7416291079 0.0003870159 after 18 LBFGS steps Proposed step size: 0.0006575386 New energy: -10088.7416293398 LBFGS step = 0.000657539 Function value and RMS = -10088.7416293398 0.0002259192 after 19 LBFGS steps Proposed step size: 0.0004720936 New energy: -10088.7416294906 LBFGS step = 0.000472094 Function value and RMS = -10088.7416294906 0.0001923669 after 20 LBFGS steps Proposed step size: 0.0007273341 New energy: -10088.7416296815 LBFGS step = 0.000727334 Function value and RMS = -10088.7416296815 0.0003032471 after 21 LBFGS steps Proposed step size: 0.0005382171 New energy: -10088.7416298166 LBFGS step = 0.000538217 Function value and RMS = -10088.7416298166 0.0003014875 after 22 LBFGS steps Proposed step size: 0.0001445778 New energy: -10088.7416301072 LBFGS step = 0.000144578 Function value and RMS = -10088.7416301072 0.0002218393 after 23 LBFGS steps Proposed step size: 0.0004148649 New energy: -10088.7416303018 LBFGS step = 0.000414865 Function value and RMS = -10088.7416303018 0.0002798583 after 24 LBFGS steps Proposed step size: 0.0003312417 New energy: -10088.7416303754 LBFGS step = 0.000331242 Function value and RMS = -10088.7416303754 0.0003389584 after 25 LBFGS steps Proposed step size: 0.0001517231 New energy: -10088.7416304834 LBFGS step = 0.000151723 Function value and RMS = -10088.7416304834 0.0002400277 after 26 LBFGS steps Proposed step size: 0.0007380257 New energy: -10088.7416307926 LBFGS step = 0.000738026 Function value and RMS = -10088.7416307926 0.0002066973 after 27 LBFGS steps Proposed step size: 0.0003376740 New energy: -10088.7416308997 LBFGS step = 0.000337674 Function value and RMS = -10088.7416308997 0.0002309023 after 28 LBFGS steps Proposed step size: 0.0009921268 New energy: -10088.7416311754 LBFGS step = 0.000992127 Function value and RMS = -10088.7416311754 0.0002747671 after 29 LBFGS steps Proposed step size: 0.0003675568 New energy: -10088.7416313197 LBFGS step = 0.000367557 Function value and RMS = -10088.7416313197 0.0004125488 after 30 LBFGS steps Proposed step size: 0.0000196792 New energy: -10088.7416314073 LBFGS step = 0.000019679 Function value and RMS = -10088.7416314073 0.0002318809 after 31 LBFGS steps Proposed step size: 0.0001117716 New energy: -10088.7416316466 LBFGS step = 0.000111772 Function value and RMS = -10088.7416316466 0.0001793258 after 32 LBFGS steps Proposed step size: 0.0003425628 New energy: -10088.7416318338 LBFGS step = 0.000342563 Function value and RMS = -10088.7416318338 0.0002159083 after 33 LBFGS steps Proposed step size: 0.0008504175 New energy: -10088.7416320248 LBFGS step = 0.000850417 Function value and RMS = -10088.7416320248 0.0003998020 after 34 LBFGS steps Proposed step size: 0.0009525181 New energy: -10088.7416322771 LBFGS step = 0.000952518 Function value and RMS = -10088.7416322771 0.0002744800 after 35 LBFGS steps Proposed step size: 0.0001442412 New energy: -10088.7416324513 LBFGS step = 0.000144241 Function value and RMS = -10088.7416324513 0.0001812539 after 36 LBFGS steps Proposed step size: 0.0003853542 New energy: -10088.7416326432 LBFGS step = 0.000385354 Function value and RMS = -10088.7416326432 0.0002393068 after 37 LBFGS steps Proposed step size: 0.0004092503 New energy: -10088.7416327316 LBFGS step = 0.000409250 Function value and RMS = -10088.7416327316 0.0003308411 after 38 LBFGS steps Proposed step size: 0.0003523527 New energy: -10088.7416329915 LBFGS step = 0.000352353 Function value and RMS = -10088.7416329915 0.0002527650 after 39 LBFGS steps Proposed step size: 0.0008427314 New energy: -10088.7416331582 LBFGS step = 0.000842731 Function value and RMS = -10088.7416331582 0.0003452032 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006926233 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0003452 Beginning of optimization cycle 86. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.74395 -7.79782 -7.69007 -10088.741637043655 -10088.741637016647 -10088.741633158177 Predicted gradient component = -0.0000135042 Function value and RMS = -7.7978232674 0.0006850248 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0443946803 ,factor on device: 0.0443946803 ,G norm: 0.0443946803 Proposed step size: 0.0044394680 D,D2,D3,E+,E-,E = -7.74395 -7.79775 -7.69014 -10088.741637027822 -10088.741637032479 -10088.741633158177 Predicted gradient component = 0.0000023283 New energy: -7.7977500162 LBFGS step = 0.000197089 Function value and RMS = -7.7977500162 0.0127833905 after 1 LBFGS steps Eigenvalue % change = 0.000939389 Proposed step size: 0.000185689 D,D2,D3,E+,E-,E = -7.76537 -7.79782 -7.73291 -10088.741637043655 -10088.741637038067 -10088.741633158177 Predicted gradient component = -0.0000027940 New energy: -7.7978235485 LBFGS step = 0.000185689 Function value and RMS = -7.7978235485 0.0001752117 after 2 LBFGS steps Eigenvalue % change = 0.000942984 Diagonal inverse Hessian elements = 0.0002158256 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797824 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797824 0.000000 0.500000 0.000214 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416331675 0.0003452032 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0004821183 New energy: -10088.7416333426 LBFGS step = 0.000482118 Function value and RMS = -10088.7416333426 0.0002960969 after 1 LBFGS steps Proposed step size: 0.0000818365 New energy: -10088.7416334664 LBFGS step = 0.000081836 Function value and RMS = -10088.7416334664 0.0002315072 after 2 LBFGS steps Proposed step size: 0.0007327476 New energy: -10088.7416337887 LBFGS step = 0.000732748 Function value and RMS = -10088.7416337887 0.0002520418 after 3 LBFGS steps Proposed step size: 0.0006095996 New energy: -10088.7416339461 LBFGS step = 0.000609600 Function value and RMS = -10088.7416339461 0.0004196780 after 4 LBFGS steps Proposed step size: 0.0001052218 New energy: -10088.7416339600 LBFGS step = 0.000105222 Function value and RMS = -10088.7416339600 0.0002499405 after 5 LBFGS steps Proposed step size: 0.0004541046 New energy: -10088.7416342515 LBFGS step = 0.000454105 Function value and RMS = -10088.7416342515 0.0001913240 after 6 LBFGS steps Proposed step size: 0.0003705607 New energy: -10088.7416344406 LBFGS step = 0.000370561 Function value and RMS = -10088.7416344406 0.0002238271 after 7 LBFGS steps Proposed step size: 0.0010056110 New energy: -10088.7416347163 LBFGS step = 0.001005611 Function value and RMS = -10088.7416347163 0.0003691992 after 8 LBFGS steps Proposed step size: 0.0013972353 New energy: -10088.7416348103 LBFGS step = 0.001397235 Function value and RMS = -10088.7416348103 0.0005142335 after 9 LBFGS steps Proposed step size: 0.0003780513 New energy: -10088.7416351344 LBFGS step = 0.000378051 Function value and RMS = -10088.7416351344 0.0001717496 after 10 LBFGS steps Proposed step size: 0.0000632450 New energy: -10088.7416352276 LBFGS step = 0.000063245 Function value and RMS = -10088.7416352276 0.0001660299 after 11 LBFGS steps Proposed step size: 0.0001993747 New energy: -10088.7416353654 LBFGS step = 0.000199375 Function value and RMS = -10088.7416353654 0.0002218508 after 12 LBFGS steps Proposed step size: 0.0006716909 New energy: -10088.7416354595 LBFGS step = 0.000671691 Function value and RMS = -10088.7416354595 0.0005125193 after 13 LBFGS steps Proposed step size: 0.0003986681 New energy: -10088.7416356076 LBFGS step = 0.000398668 Function value and RMS = -10088.7416356076 0.0002085759 after 14 LBFGS steps Proposed step size: 0.0003841510 New energy: -10088.7416357556 LBFGS step = 0.000384151 Function value and RMS = -10088.7416357556 0.0001602055 after 15 LBFGS steps Proposed step size: 0.0004732843 New energy: -10088.7416358376 LBFGS step = 0.000473284 Function value and RMS = -10088.7416358376 0.0001975767 after 16 LBFGS steps Proposed step size: 0.0005610379 New energy: -10088.7416360844 LBFGS step = 0.000561038 Function value and RMS = -10088.7416360844 0.0002408545 after 17 LBFGS steps Proposed step size: 0.0010585651 New energy: -10088.7416360769 LBFGS step = 0.001058565 Function value and RMS = -10088.7416360769 0.0006675115 after 18 LBFGS steps Proposed step size: 0.0002790498 New energy: -10088.7416363955 LBFGS step = 0.000279050 Function value and RMS = -10088.7416363955 0.0001777398 after 19 LBFGS steps Proposed step size: 0.0001179888 New energy: -10088.7416365044 LBFGS step = 0.000117989 Function value and RMS = -10088.7416365044 0.0001478570 after 20 LBFGS steps Proposed step size: 0.0000645352 New energy: -10088.7416365463 LBFGS step = 0.000064535 Function value and RMS = -10088.7416365463 0.0002004884 after 21 LBFGS steps Proposed step size: 0.0004215069 New energy: -10088.7416368173 LBFGS step = 0.000421507 Function value and RMS = -10088.7416368173 0.0002715068 after 22 LBFGS steps Proposed step size: 0.0010705090 New energy: -10088.7416368546 LBFGS step = 0.001070509 Function value and RMS = -10088.7416368546 0.0004235172 after 23 LBFGS steps Proposed step size: 0.0002609695 New energy: -10088.7416370912 LBFGS step = 0.000260970 Function value and RMS = -10088.7416370912 0.0001768299 after 24 LBFGS steps Proposed step size: 0.0003285454 New energy: -10088.7416372225 LBFGS step = 0.000328545 Function value and RMS = -10088.7416372225 0.0001910334 after 25 LBFGS steps Proposed step size: 0.0004145652 New energy: -10088.7416373752 LBFGS step = 0.000414565 Function value and RMS = -10088.7416373752 0.0002366385 after 26 LBFGS steps Proposed step size: 0.0007619073 New energy: -10088.7416374842 LBFGS step = 0.000761907 Function value and RMS = -10088.7416374842 0.0004978773 after 27 LBFGS steps Proposed step size: 0.0003523636 New energy: -10088.7416377841 LBFGS step = 0.000352364 Function value and RMS = -10088.7416377841 0.0002039032 after 28 LBFGS steps Proposed step size: 0.0000550227 New energy: -10088.7416378688 LBFGS step = 0.000055023 Function value and RMS = -10088.7416378688 0.0001627086 after 29 LBFGS steps Proposed step size: 0.0001671603 New energy: -10088.7416379564 LBFGS step = 0.000167160 Function value and RMS = -10088.7416379564 0.0002164452 after 30 LBFGS steps Proposed step size: 0.0004516373 New energy: -10088.7416381622 LBFGS step = 0.000451637 Function value and RMS = -10088.7416381622 0.0003294662 after 31 LBFGS steps Proposed step size: 0.0005996838 New energy: -10088.7416383680 LBFGS step = 0.000599684 Function value and RMS = -10088.7416383680 0.0002319166 after 32 LBFGS steps Proposed step size: 0.0005936158 New energy: -10088.7416384611 LBFGS step = 0.000593616 Function value and RMS = -10088.7416384611 0.0001750678 after 33 LBFGS steps Proposed step size: 0.0007960590 New energy: -10088.7416386288 LBFGS step = 0.000796059 Function value and RMS = -10088.7416386288 0.0003431921 after 34 LBFGS steps Proposed step size: 0.0003497072 New energy: -10088.7416388579 LBFGS step = 0.000349707 Function value and RMS = -10088.7416388579 0.0002386799 after 35 LBFGS steps Proposed step size: 0.0001141196 New energy: -10088.7416389054 LBFGS step = 0.000114120 Function value and RMS = -10088.7416389054 0.0001984687 after 36 LBFGS steps Proposed step size: 0.0003471259 New energy: -10088.7416392080 LBFGS step = 0.000347126 Function value and RMS = -10088.7416392080 0.0002732241 after 37 LBFGS steps Proposed step size: 0.0004138401 New energy: -10088.7416392490 LBFGS step = 0.000413840 Function value and RMS = -10088.7416392490 0.0003457534 after 38 LBFGS steps Proposed step size: 0.0000417751 New energy: -10088.7416394083 LBFGS step = 0.000041775 Function value and RMS = -10088.7416394083 0.0002046566 after 39 LBFGS steps Proposed step size: 0.0003402332 New energy: -10088.7416395852 LBFGS step = 0.000340233 Function value and RMS = -10088.7416395852 0.0001640384 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006249141 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001640 Beginning of optimization cycle 87. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.70390 -7.79812 -7.60968 -10088.741643426009 -10088.741643448360 -10088.741639585234 Predicted gradient component = 0.0000111759 Function value and RMS = -7.7981215903 0.0008083574 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0523875487 ,factor on device: 0.0523875487 ,G norm: 0.0523875487 Proposed step size: 0.0052387549 D,D2,D3,E+,E-,E = -7.69552 -7.79797 -7.59306 -10088.741643423215 -10088.741643442772 -10088.741639585234 Predicted gradient component = 0.0000097789 New energy: -7.7979735752 LBFGS step = 0.000274446 Function value and RMS = -7.7979735752 0.0180651890 after 1 LBFGS steps Eigenvalue % change = 0.001898122 Proposed step size: 0.000261571 D,D2,D3,E+,E-,E = -7.64430 -7.79812 -7.49047 -10088.741643403657 -10088.741643411107 -10088.741639585234 Predicted gradient component = 0.0000037253 New energy: -7.7981219485 LBFGS step = 0.000261571 Function value and RMS = -7.7981219485 0.0001732086 after 2 LBFGS steps Eigenvalue % change = 0.001902680 Proposed step size: 0.000002505 D,D2,D3,E+,E-,E = -7.63498 -7.79812 -7.47184 -10088.741643386893 -10088.741643418558 -10088.741639585234 Predicted gradient component = 0.0000158325 New energy: -7.7981219856 LBFGS step = 0.000002505 Function value and RMS = -7.7981219856 0.0001595901 after 3 LBFGS steps Eigenvalue % change = 0.000000476 Diagonal inverse Hessian elements = 0.0007222010 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.798122 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798122 0.000000 0.500000 0.000185 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416395713 0.0001640384 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0003726491 New energy: -10088.7416396206 LBFGS step = 0.000372649 Function value and RMS = -10088.7416396206 0.0001967871 after 1 LBFGS steps Proposed step size: 0.0006597416 New energy: -10088.7416398898 LBFGS step = 0.000659742 Function value and RMS = -10088.7416398898 0.0002894032 after 2 LBFGS steps Proposed step size: 0.0012796244 New energy: -10088.7416399308 LBFGS step = 0.001279624 Function value and RMS = -10088.7416399308 0.0004701782 after 3 LBFGS steps Proposed step size: 0.0003065956 New energy: -10088.7416401505 LBFGS step = 0.000306596 Function value and RMS = -10088.7416401505 0.0001594996 after 4 LBFGS steps Proposed step size: 0.0000847000 New energy: -10088.7416401682 LBFGS step = 0.000084700 Function value and RMS = -10088.7416401682 0.0001623075 after 5 LBFGS steps Proposed step size: 0.0001548572 New energy: -10088.7416404206 LBFGS step = 0.000154857 Function value and RMS = -10088.7416404206 0.0002151748 after 6 LBFGS steps Proposed step size: 0.0006532975 New energy: -10088.7416404579 LBFGS step = 0.000653297 Function value and RMS = -10088.7416404579 0.0004848540 after 7 LBFGS steps Proposed step size: 0.0005378614 New energy: -10088.7416407624 LBFGS step = 0.000537861 Function value and RMS = -10088.7416407624 0.0002212601 after 8 LBFGS steps Proposed step size: 0.0004637420 New energy: -10088.7416408677 LBFGS step = 0.000463742 Function value and RMS = -10088.7416408677 0.0001667914 after 9 LBFGS steps Proposed step size: 0.0005763775 New energy: -10088.7416410279 LBFGS step = 0.000576377 Function value and RMS = -10088.7416410279 0.0002020437 after 10 LBFGS steps Proposed step size: 0.0005629545 New energy: -10088.7416411461 LBFGS step = 0.000562955 Function value and RMS = -10088.7416411461 0.0002824692 after 11 LBFGS steps Proposed step size: 0.0008954011 New energy: -10088.7416413967 LBFGS step = 0.000895401 Function value and RMS = -10088.7416413967 0.0003138149 after 12 LBFGS steps Proposed step size: 0.0000528382 New energy: -10088.7416415345 LBFGS step = 0.000052838 Function value and RMS = -10088.7416415345 0.0001759567 after 13 LBFGS steps Proposed step size: 0.0001048534 New energy: -10088.7416416276 LBFGS step = 0.000104853 Function value and RMS = -10088.7416416276 0.0002057563 after 14 LBFGS steps Proposed step size: 0.0002197115 New energy: -10088.7416417692 LBFGS step = 0.000219712 Function value and RMS = -10088.7416417692 0.0002513559 after 15 LBFGS steps Proposed step size: 0.0008193458 New energy: -10088.7416419238 LBFGS step = 0.000819346 Function value and RMS = -10088.7416419238 0.0003646720 after 16 LBFGS steps Proposed step size: 0.0005331167 New energy: -10088.7416421361 LBFGS step = 0.000533117 Function value and RMS = -10088.7416421361 0.0002033910 after 17 LBFGS steps Proposed step size: 0.0004187095 New energy: -10088.7416422674 LBFGS step = 0.000418710 Function value and RMS = -10088.7416422674 0.0001935465 after 18 LBFGS steps Proposed step size: 0.0004853097 New energy: -10088.7416424369 LBFGS step = 0.000485310 Function value and RMS = -10088.7416424369 0.0002314554 after 19 LBFGS steps Proposed step size: 0.0006846747 New energy: -10088.7416425245 LBFGS step = 0.000684675 Function value and RMS = -10088.7416425245 0.0004281964 after 20 LBFGS steps Proposed step size: 0.0001592093 New energy: -10088.7416426754 LBFGS step = 0.000159209 Function value and RMS = -10088.7416426754 0.0002068053 after 21 LBFGS steps Proposed step size: 0.0000466266 New energy: -10088.7416428635 LBFGS step = 0.000046627 Function value and RMS = -10088.7416428635 0.0001641794 after 22 LBFGS steps Proposed step size: 0.0001160592 New energy: -10088.7416429687 LBFGS step = 0.000116059 Function value and RMS = -10088.7416429687 0.0002010070 after 23 LBFGS steps Proposed step size: 0.0004768240 New energy: -10088.7416431261 LBFGS step = 0.000476824 Function value and RMS = -10088.7416431261 0.0003046791 after 24 LBFGS steps Proposed step size: 0.0007449844 New energy: -10088.7416433264 LBFGS step = 0.000744984 Function value and RMS = -10088.7416433264 0.0002674228 after 25 LBFGS steps Proposed step size: 0.0003516605 New energy: -10088.7416434353 LBFGS step = 0.000351660 Function value and RMS = -10088.7416434353 0.0001708826 after 26 LBFGS steps Proposed step size: 0.0005663389 New energy: -10088.7416436076 LBFGS step = 0.000566339 Function value and RMS = -10088.7416436076 0.0002128993 after 27 LBFGS steps Proposed step size: 0.0003005726 New energy: -10088.7416437203 LBFGS step = 0.000300573 Function value and RMS = -10088.7416437203 0.0002781132 after 28 LBFGS steps Proposed step size: 0.0004253984 New energy: -10088.7416439960 LBFGS step = 0.000425398 Function value and RMS = -10088.7416439960 0.0002224150 after 29 LBFGS steps Proposed step size: 0.0004771780 New energy: -10088.7416440342 LBFGS step = 0.000477178 Function value and RMS = -10088.7416440342 0.0003706888 after 30 LBFGS steps Proposed step size: 0.0000703829 New energy: -10088.7416441981 LBFGS step = 0.000070383 Function value and RMS = -10088.7416441981 0.0001969772 after 31 LBFGS steps Proposed step size: 0.0000890828 New energy: -10088.7416443629 LBFGS step = 0.000089083 Function value and RMS = -10088.7416443629 0.0001828713 after 32 LBFGS steps Proposed step size: 0.0003550264 New energy: -10088.7416445119 LBFGS step = 0.000355026 Function value and RMS = -10088.7416445119 0.0002134417 after 33 LBFGS steps Proposed step size: 0.0006973757 New energy: -10088.7416445697 LBFGS step = 0.000697376 Function value and RMS = -10088.7416445697 0.0004394937 after 34 LBFGS steps Proposed step size: 0.0001250500 New energy: -10088.7416447736 LBFGS step = 0.000125050 Function value and RMS = -10088.7416447736 0.0001860600 after 35 LBFGS steps Proposed step size: 0.0002075743 New energy: -10088.7416447913 LBFGS step = 0.000207574 Function value and RMS = -10088.7416447913 0.0001617145 after 36 LBFGS steps Proposed step size: 0.0003185731 New energy: -10088.7416449198 LBFGS step = 0.000318573 Function value and RMS = -10088.7416449198 0.0002015339 after 37 LBFGS steps Proposed step size: 0.0004493137 New energy: -10088.7416451229 LBFGS step = 0.000449314 Function value and RMS = -10088.7416451229 0.0002354674 after 38 LBFGS steps Proposed step size: 0.0010932316 New energy: -10088.7416450595 LBFGS step = 0.001093232 Function value and RMS = -10088.7416450595 0.0006564926 after 39 LBFGS steps Proposed step size: 0.0002967987 New energy: -10088.7416453985 LBFGS step = 0.000296799 Function value and RMS = -10088.7416453985 0.0001600852 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003235784 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001601 Beginning of optimization cycle 88. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77747 -7.79817 -7.75678 -10088.741649324074 -10088.741649250500 -10088.741645398550 Predicted gradient component = -0.0000367872 Function value and RMS = -7.7981717543 0.0014823383 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0960664991 ,factor on device: 0.0960664991 ,G norm: 0.0960664991 Proposed step size: 0.0096066499 D,D2,D3,E+,E-,E = -7.71508 -7.79632 -7.63384 -10088.741649285890 -10088.741649226286 -10088.741645398550 Predicted gradient component = -0.0000298023 New energy: -7.7963167601 Function increased from -7.7981717543 to -7.7963167601 - reducing step size to 0.0000922877 D,D2,D3,E+,E-,E = -7.75419 -7.79816 -7.71022 -10088.741649313830 -10088.741649237461 -10088.741645398550 Predicted gradient component = -0.0000381842 New energy: -7.7981612052 LBFGS step = 0.000092288 Function value and RMS = -7.7981612052 0.0051052397 after 1 LBFGS steps Eigenvalue % change = 0.000135276 Proposed step size: 0.000070868 D,D2,D3,E+,E-,E = -7.72160 -7.79817 -7.64502 -10088.741649293341 -10088.741649225354 -10088.741645398550 Predicted gradient component = -0.0000339933 New energy: -7.7981727945 LBFGS step = 0.000070868 Function value and RMS = -7.7981727945 0.0001683495 after 2 LBFGS steps Eigenvalue % change = 0.000148615 Diagonal inverse Hessian elements = 0.0002138373 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798173 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000001 -7.798173 -0.000000 0.500000 0.000109 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416454032 0.0001600852 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000289136 New energy: -10088.7416455178 LBFGS step = 0.000028914 Function value and RMS = -10088.7416455178 0.0001417378 after 1 LBFGS steps Proposed step size: 0.0002038511 New energy: -10088.7416455783 LBFGS step = 0.000203851 Function value and RMS = -10088.7416455783 0.0001913762 after 2 LBFGS steps Proposed step size: 0.0004311702 New energy: -10088.7416457506 LBFGS step = 0.000431170 Function value and RMS = -10088.7416457506 0.0003732688 after 3 LBFGS steps Proposed step size: 0.0004839207 New energy: -10088.7416459369 LBFGS step = 0.000483921 Function value and RMS = -10088.7416459369 0.0001951718 after 4 LBFGS steps Proposed step size: 0.0003798404 New energy: -10088.7416460179 LBFGS step = 0.000379840 Function value and RMS = -10088.7416460179 0.0001491101 after 5 LBFGS steps Proposed step size: 0.0003729551 New energy: -10088.7416462013 LBFGS step = 0.000372955 Function value and RMS = -10088.7416462013 0.0002040645 after 6 LBFGS steps Proposed step size: 0.0004929536 New energy: -10088.7416462377 LBFGS step = 0.000492954 Function value and RMS = -10088.7416462377 0.0003707125 after 7 LBFGS steps Proposed step size: 0.0000788905 New energy: -10088.7416463960 LBFGS step = 0.000078891 Function value and RMS = -10088.7416463960 0.0001987793 after 8 LBFGS steps Proposed step size: 0.0000607977 New energy: -10088.7416465068 LBFGS step = 0.000060798 Function value and RMS = -10088.7416465068 0.0001610162 after 9 LBFGS steps Proposed step size: 0.0001450629 New energy: -10088.7416466493 LBFGS step = 0.000145063 Function value and RMS = -10088.7416466493 0.0001849966 after 10 LBFGS steps Proposed step size: 0.0004533786 New energy: -10088.7416467024 LBFGS step = 0.000453379 Function value and RMS = -10088.7416467024 0.0003492899 after 11 LBFGS steps Proposed step size: 0.0004301353 New energy: -10088.7416469269 LBFGS step = 0.000430135 Function value and RMS = -10088.7416469269 0.0001872442 after 12 LBFGS steps Proposed step size: 0.0002293004 New energy: -10088.7416469604 LBFGS step = 0.000229300 Function value and RMS = -10088.7416469604 0.0001493729 after 13 LBFGS steps Proposed step size: 0.0003886144 New energy: -10088.7416471969 LBFGS step = 0.000388614 Function value and RMS = -10088.7416471969 0.0002234366 after 14 LBFGS steps Proposed step size: 0.0003658337 New energy: -10088.7416472333 LBFGS step = 0.000365834 Function value and RMS = -10088.7416472333 0.0002837293 after 15 LBFGS steps Proposed step size: 0.0001006963 New energy: -10088.7416473571 LBFGS step = 0.000100696 Function value and RMS = -10088.7416473571 0.0001949488 after 16 LBFGS steps Proposed step size: 0.0003220530 New energy: -10088.7416474968 LBFGS step = 0.000322053 Function value and RMS = -10088.7416474968 0.0001762003 after 17 LBFGS steps Proposed step size: 0.0002517698 New energy: -10088.7416475844 LBFGS step = 0.000251770 Function value and RMS = -10088.7416475844 0.0002344876 after 18 LBFGS steps Proposed step size: 0.0003294044 New energy: -10088.7416477734 LBFGS step = 0.000329404 Function value and RMS = -10088.7416477734 0.0002051891 after 19 LBFGS steps Proposed step size: 0.0008079128 New energy: -10088.7416478135 LBFGS step = 0.000807913 Function value and RMS = -10088.7416478135 0.0004777457 after 20 LBFGS steps Proposed step size: 0.0003407771 New energy: -10088.7416481217 LBFGS step = 0.000340777 Function value and RMS = -10088.7416481217 0.0001649543 after 21 LBFGS steps Proposed step size: 0.0000392173 New energy: -10088.7416481385 LBFGS step = 0.000039217 Function value and RMS = -10088.7416481385 0.0001440168 after 22 LBFGS steps Proposed step size: 0.0002118098 New energy: -10088.7416483369 LBFGS step = 0.000211810 Function value and RMS = -10088.7416483369 0.0002408364 after 23 LBFGS steps Proposed step size: 0.0005569743 New energy: -10088.7416483173 LBFGS step = 0.000556974 Function value and RMS = -10088.7416483173 0.0004047147 after 24 LBFGS steps Proposed step size: 0.0000118721 New energy: -10088.7416485082 LBFGS step = 0.000011872 Function value and RMS = -10088.7416485082 0.0001569945 after 25 LBFGS steps Proposed step size: 0.0001786397 New energy: -10088.7416485930 LBFGS step = 0.000178640 Function value and RMS = -10088.7416485930 0.0001262653 after 26 LBFGS steps Proposed step size: 0.0003388555 New energy: -10088.7416486749 LBFGS step = 0.000338856 Function value and RMS = -10088.7416486749 0.0001702361 after 27 LBFGS steps Proposed step size: 0.0004506888 New energy: -10088.7416488305 LBFGS step = 0.000450689 Function value and RMS = -10088.7416488305 0.0002630810 after 28 LBFGS steps Proposed step size: 0.0007598218 New energy: -10088.7416489106 LBFGS step = 0.000759822 Function value and RMS = -10088.7416489106 0.0002397232 after 29 LBFGS steps Proposed step size: 0.0000400050 New energy: -10088.7416490950 LBFGS step = 0.000040005 Function value and RMS = -10088.7416490950 0.0001434129 after 30 LBFGS steps Proposed step size: 0.0000416052 New energy: -10088.7416491993 LBFGS step = 0.000041605 Function value and RMS = -10088.7416491993 0.0001791679 after 31 LBFGS steps Proposed step size: 0.0002263222 New energy: -10088.7416492617 LBFGS step = 0.000226322 Function value and RMS = -10088.7416492617 0.0002379194 after 32 LBFGS steps Proposed step size: 0.0004143842 New energy: -10088.7416494824 LBFGS step = 0.000414384 Function value and RMS = -10088.7416494824 0.0001738178 after 33 LBFGS steps Proposed step size: 0.0005972858 New energy: -10088.7416495597 LBFGS step = 0.000597286 Function value and RMS = -10088.7416495597 0.0002602994 after 34 LBFGS steps Proposed step size: 0.0005722648 New energy: -10088.7416497283 LBFGS step = 0.000572265 Function value and RMS = -10088.7416497283 0.0002117606 after 35 LBFGS steps Proposed step size: 0.0000118379 New energy: -10088.7416497888 LBFGS step = 0.000011838 Function value and RMS = -10088.7416497888 0.0001519595 after 36 LBFGS steps Proposed step size: 0.0001020259 New energy: -10088.7416499546 LBFGS step = 0.000102026 Function value and RMS = -10088.7416499546 0.0001667064 after 37 LBFGS steps Proposed step size: 0.0003159327 New energy: -10088.7416499956 LBFGS step = 0.000315933 Function value and RMS = -10088.7416499956 0.0002916303 after 38 LBFGS steps Proposed step size: 0.0002271984 New energy: -10088.7416501082 LBFGS step = 0.000227198 Function value and RMS = -10088.7416501082 0.0002082401 after 39 LBFGS steps Proposed step size: 0.0006338118 New energy: -10088.7416502638 LBFGS step = 0.000633812 Function value and RMS = -10088.7416502638 0.0001796942 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009056521 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001797 Beginning of optimization cycle 89. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.94511 -7.79664 -8.09358 -10088.741654252633 -10088.741654220037 -10088.741650263779 Predicted gradient component = -0.0000162981 Function value and RMS = -7.7966438532 0.0021151638 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1370782807 ,factor on device: 0.1370782807 ,G norm: 0.1370782807 Proposed step size: 0.0137078281 D,D2,D3,E+,E-,E = -7.89389 -7.78884 -7.99894 -10088.741654203273 -10088.741654218175 -10088.741650263779 Predicted gradient component = 0.0000074506 New energy: -7.7888365449 Function increased from -7.7966438532 to -7.7888365449 - reducing step size to 0.0001879046 D,D2,D3,E+,E-,E = -7.91904 -7.79659 -8.04148 -10088.741654239595 -10088.741654206999 -10088.741650263779 Predicted gradient component = -0.0000162981 New energy: -7.7965889962 LBFGS step = 0.000187905 Function value and RMS = -7.7965889962 0.0112562685 after 1 LBFGS steps Eigenvalue % change = 0.000703602 Proposed step size: 0.000157469 D,D2,D3,E+,E-,E = -7.92928 -7.79665 -8.06191 -10088.741654254496 -10088.741654202342 -10088.741650263779 Predicted gradient component = -0.0000260770 New energy: -7.7966460046 LBFGS step = 0.000157469 Function value and RMS = -7.7966460046 0.0001838485 after 2 LBFGS steps Eigenvalue % change = 0.000731191 Diagonal inverse Hessian elements = 0.0002149118 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.796646 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000001 -7.796646 -0.000000 0.500000 0.000071 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416502750 0.0001796942 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0004116577 New energy: -10088.7416503523 LBFGS step = 0.000411658 Function value and RMS = -10088.7416503523 0.0002689162 after 1 LBFGS steps Proposed step size: 0.0001784226 New energy: -10088.7416504454 LBFGS step = 0.000178423 Function value and RMS = -10088.7416504454 0.0001960316 after 2 LBFGS steps Proposed step size: 0.0004208198 New energy: -10088.7416506456 LBFGS step = 0.000420820 Function value and RMS = -10088.7416506456 0.0001715651 after 3 LBFGS steps Proposed step size: 0.0003101852 New energy: -10088.7416507425 LBFGS step = 0.000310185 Function value and RMS = -10088.7416507425 0.0002597159 after 4 LBFGS steps Proposed step size: 0.0002865027 New energy: -10088.7416508980 LBFGS step = 0.000286503 Function value and RMS = -10088.7416508980 0.0001974741 after 5 LBFGS steps Proposed step size: 0.0005164164 New energy: -10088.7416510535 LBFGS step = 0.000516416 Function value and RMS = -10088.7416510535 0.0002176065 after 6 LBFGS steps Proposed step size: 0.0005453353 New energy: -10088.7416511402 LBFGS step = 0.000545335 Function value and RMS = -10088.7416511402 0.0003747533 after 7 LBFGS steps Proposed step size: 0.0000394561 New energy: -10088.7416512426 LBFGS step = 0.000039456 Function value and RMS = -10088.7416512426 0.0001737768 after 8 LBFGS steps Proposed step size: 0.0000867357 New energy: -10088.7416513357 LBFGS step = 0.000086736 Function value and RMS = -10088.7416513357 0.0001478576 after 9 LBFGS steps Proposed step size: 0.0002450918 New energy: -10088.7416514698 LBFGS step = 0.000245092 Function value and RMS = -10088.7416514698 0.0001850801 after 10 LBFGS steps Proposed step size: 0.0004792461 New energy: -10088.7416516095 LBFGS step = 0.000479246 Function value and RMS = -10088.7416516095 0.0002249809 after 11 LBFGS steps Proposed step size: 0.0011087852 New energy: -10088.7416515779 LBFGS step = 0.001108785 Function value and RMS = -10088.7416515779 0.0006099964 after 12 LBFGS steps Proposed step size: 0.0001965866 New energy: -10088.7416518973 LBFGS step = 0.000196587 Function value and RMS = -10088.7416518973 0.0001587891 after 13 LBFGS steps Proposed step size: 0.0000144401 New energy: -10088.7416518992 LBFGS step = 0.000014440 Function value and RMS = -10088.7416518992 0.0001381005 after 14 LBFGS steps Proposed step size: 0.0002248905 New energy: -10088.7416520249 LBFGS step = 0.000224890 Function value and RMS = -10088.7416520249 0.0001829244 after 15 LBFGS steps Proposed step size: 0.0004545793 New energy: -10088.7416521842 LBFGS step = 0.000454579 Function value and RMS = -10088.7416521842 0.0002525012 after 16 LBFGS steps Proposed step size: 0.0009361082 New energy: -10088.7416523583 LBFGS step = 0.000936108 Function value and RMS = -10088.7416523583 0.0003829122 after 17 LBFGS steps Proposed step size: 0.0000566640 New energy: -10088.7416524244 LBFGS step = 0.000056664 Function value and RMS = -10088.7416524244 0.0001387204 after 18 LBFGS steps Proposed step size: 0.0000539141 New energy: -10088.7416525139 LBFGS step = 0.000053914 Function value and RMS = -10088.7416525139 0.0001410256 after 19 LBFGS steps Proposed step size: 0.0002128864 New energy: -10088.7416525735 LBFGS step = 0.000212886 Function value and RMS = -10088.7416525735 0.0001793767 after 20 LBFGS steps Proposed step size: 0.0004949724 New energy: -10088.7416527169 LBFGS step = 0.000494972 Function value and RMS = -10088.7416527169 0.0003885590 after 21 LBFGS steps Proposed step size: 0.0003516854 New energy: -10088.7416528678 LBFGS step = 0.000351685 Function value and RMS = -10088.7416528678 0.0001737753 after 22 LBFGS steps Proposed step size: 0.0002329960 New energy: -10088.7416529171 LBFGS step = 0.000232996 Function value and RMS = -10088.7416529171 0.0001392338 after 23 LBFGS steps Proposed step size: 0.0003134638 New energy: -10088.7416530205 LBFGS step = 0.000313464 Function value and RMS = -10088.7416530205 0.0001830038 after 24 LBFGS steps Proposed step size: 0.0004708349 New energy: -10088.7416531714 LBFGS step = 0.000470835 Function value and RMS = -10088.7416531714 0.0002737892 after 25 LBFGS steps Proposed step size: 0.0004326845 New energy: -10088.7416532720 LBFGS step = 0.000432685 Function value and RMS = -10088.7416532720 0.0001958367 after 26 LBFGS steps Proposed step size: 0.0002132835 New energy: -10088.7416533446 LBFGS step = 0.000213283 Function value and RMS = -10088.7416533446 0.0001527066 after 27 LBFGS steps Proposed step size: 0.0003778671 New energy: -10088.7416534591 LBFGS step = 0.000377867 Function value and RMS = -10088.7416534591 0.0002803926 after 28 LBFGS steps Proposed step size: 0.0001340782 New energy: -10088.7416535979 LBFGS step = 0.000134078 Function value and RMS = -10088.7416535979 0.0002047525 after 29 LBFGS steps Proposed step size: 0.0002206580 New energy: -10088.7416537190 LBFGS step = 0.000220658 Function value and RMS = -10088.7416537190 0.0001859094 after 30 LBFGS steps Proposed step size: 0.0005366144 New energy: -10088.7416538913 LBFGS step = 0.000536614 Function value and RMS = -10088.7416538913 0.0001960376 after 31 LBFGS steps Proposed step size: 0.0005859999 New energy: -10088.7416539518 LBFGS step = 0.000586000 Function value and RMS = -10088.7416539518 0.0003628563 after 32 LBFGS steps Proposed step size: 0.0001854850 New energy: -10088.7416540673 LBFGS step = 0.000185485 Function value and RMS = -10088.7416540673 0.0001974621 after 33 LBFGS steps Proposed step size: 0.0002493413 New energy: -10088.7416541995 LBFGS step = 0.000249341 Function value and RMS = -10088.7416541995 0.0001654335 after 34 LBFGS steps Proposed step size: 0.0002750421 New energy: -10088.7416543011 LBFGS step = 0.000275042 Function value and RMS = -10088.7416543011 0.0001883372 after 35 LBFGS steps Proposed step size: 0.0005022071 New energy: -10088.7416544380 LBFGS step = 0.000502207 Function value and RMS = -10088.7416544380 0.0002653145 after 36 LBFGS steps Proposed step size: 0.0007453891 New energy: -10088.7416545125 LBFGS step = 0.000745389 Function value and RMS = -10088.7416545125 0.0002505846 after 37 LBFGS steps Proposed step size: 0.0000770457 New energy: -10088.7416546941 LBFGS step = 0.000077046 Function value and RMS = -10088.7416546941 0.0001465210 after 38 LBFGS steps Proposed step size: 0.0001612619 New energy: -10088.7416547332 LBFGS step = 0.000161262 Function value and RMS = -10088.7416547332 0.0001736666 after 39 LBFGS steps Proposed step size: 0.0002751700 New energy: -10088.7416549195 LBFGS step = 0.000275170 Function value and RMS = -10088.7416549195 0.0002270942 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006962356 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0002271 Beginning of optimization cycle 90. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.68248 -7.79639 -7.56857 -10088.741658746265 -10088.741658775136 -10088.741654919460 Predicted gradient component = 0.0000144355 Function value and RMS = -7.7963917930 0.0002547913 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0165123631 ,factor on device: 0.0165123631 ,G norm: 0.0165123631 Proposed step size: 0.0016512363 D,D2,D3,E+,E-,E = -7.68341 -7.79639 -7.57043 -10088.741658753715 -10088.741658768617 -10088.741654919460 Predicted gradient component = 0.0000074506 New energy: -7.7963914668 LBFGS step = 0.000027266 Function value and RMS = -7.7963914668 0.0010853213 after 1 LBFGS steps Eigenvalue % change = 0.000004184 Proposed step size: 0.000015883 D,D2,D3,E+,E-,E = -7.68807 -7.79639 -7.57974 -10088.741658760235 -10088.741658766754 -10088.741654919460 Predicted gradient component = 0.0000032596 New energy: -7.7963919351 LBFGS step = 0.000015883 Function value and RMS = -7.7963919351 0.0002005437 after 2 LBFGS steps Eigenvalue % change = 0.000006006 Diagonal inverse Hessian elements = 0.0002144230 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.796392 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.796392 -0.000000 0.500000 0.000183 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416549344 0.0002270942 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0005902612 New energy: -10088.7416550126 LBFGS step = 0.000590261 Function value and RMS = -10088.7416550126 0.0001840936 after 1 LBFGS steps Proposed step size: 0.0004947732 New energy: -10088.7416551206 LBFGS step = 0.000494773 Function value and RMS = -10088.7416551206 0.0002257923 after 2 LBFGS steps Proposed step size: 0.0004744363 New energy: -10088.7416553199 LBFGS step = 0.000474436 Function value and RMS = -10088.7416553199 0.0001863539 after 3 LBFGS steps Proposed step size: 0.0002197753 New energy: -10088.7416554233 LBFGS step = 0.000219775 Function value and RMS = -10088.7416554233 0.0001809922 after 4 LBFGS steps Proposed step size: 0.0003985738 New energy: -10088.7416555686 LBFGS step = 0.000398574 Function value and RMS = -10088.7416555686 0.0002736633 after 5 LBFGS steps Proposed step size: 0.0003184641 New energy: -10088.7416556394 LBFGS step = 0.000318464 Function value and RMS = -10088.7416556394 0.0001911826 after 6 LBFGS steps Proposed step size: 0.0001343223 New energy: -10088.7416557726 LBFGS step = 0.000134322 Function value and RMS = -10088.7416557726 0.0001621697 after 7 LBFGS steps Proposed step size: 0.0004679657 New energy: -10088.7416558526 LBFGS step = 0.000467966 Function value and RMS = -10088.7416558526 0.0002642240 after 8 LBFGS steps Proposed step size: 0.0004822867 New energy: -10088.7416559625 LBFGS step = 0.000482287 Function value and RMS = -10088.7416559625 0.0002367614 after 9 LBFGS steps Proposed step size: 0.0001380596 New energy: -10088.7416561171 LBFGS step = 0.000138060 Function value and RMS = -10088.7416561171 0.0001695534 after 10 LBFGS steps Proposed step size: 0.0004625773 New energy: -10088.7416562457 LBFGS step = 0.000462577 Function value and RMS = -10088.7416562457 0.0001790106 after 11 LBFGS steps Proposed step size: 0.0003349234 New energy: -10088.7416562885 LBFGS step = 0.000334923 Function value and RMS = -10088.7416562885 0.0002747214 after 12 LBFGS steps Proposed step size: 0.0001720049 New energy: -10088.7416563816 LBFGS step = 0.000172005 Function value and RMS = -10088.7416563816 0.0002092739 after 13 LBFGS steps Proposed step size: 0.0005512854 New energy: -10088.7416566387 LBFGS step = 0.000551285 Function value and RMS = -10088.7416566387 0.0002273803 after 14 LBFGS steps Proposed step size: 0.0003208630 New energy: -10088.7416567197 LBFGS step = 0.000320863 Function value and RMS = -10088.7416567197 0.0002585893 after 15 LBFGS steps Proposed step size: 0.0001367586 New energy: -10088.7416568240 LBFGS step = 0.000136759 Function value and RMS = -10088.7416568240 0.0002020419 after 16 LBFGS steps Proposed step size: 0.0007595028 New energy: -10088.7416569833 LBFGS step = 0.000759503 Function value and RMS = -10088.7416569833 0.0002262116 after 17 LBFGS steps Proposed step size: 0.0003642658 New energy: -10088.7416570960 LBFGS step = 0.000364266 Function value and RMS = -10088.7416570960 0.0003136034 after 18 LBFGS steps Proposed step size: 0.0000917410 New energy: -10088.7416571993 LBFGS step = 0.000091741 Function value and RMS = -10088.7416571993 0.0002194817 after 19 LBFGS steps Proposed step size: 0.0005505372 New energy: -10088.7416573949 LBFGS step = 0.000550537 Function value and RMS = -10088.7416573949 0.0001692918 after 20 LBFGS steps Proposed step size: 0.0002950083 New energy: -10088.7416575216 LBFGS step = 0.000295008 Function value and RMS = -10088.7416575216 0.0001903684 after 21 LBFGS steps Proposed step size: 0.0011001477 New energy: -10088.7416577283 LBFGS step = 0.001100148 Function value and RMS = -10088.7416577283 0.0003398059 after 22 LBFGS steps Proposed step size: 0.0001759533 New energy: -10088.7416578736 LBFGS step = 0.000175953 Function value and RMS = -10088.7416578736 0.0002086715 after 23 LBFGS steps Proposed step size: 0.0000270157 New energy: -10088.7416579183 LBFGS step = 0.000027016 Function value and RMS = -10088.7416579183 0.0001902731 after 24 LBFGS steps Proposed step size: 0.0002704789 New energy: -10088.7416581884 LBFGS step = 0.000270479 Function value and RMS = -10088.7416581884 0.0002324081 after 25 LBFGS steps Proposed step size: 0.0007646577 New energy: -10088.7416582061 LBFGS step = 0.000764658 Function value and RMS = -10088.7416582061 0.0004678231 after 26 LBFGS steps Proposed step size: 0.0001444155 New energy: -10088.7416584203 LBFGS step = 0.000144416 Function value and RMS = -10088.7416584203 0.0001929033 after 27 LBFGS steps Proposed step size: 0.0003564300 New energy: -10088.7416585283 LBFGS step = 0.000356430 Function value and RMS = -10088.7416585283 0.0001463085 after 28 LBFGS steps Proposed step size: 0.0003887820 New energy: -10088.7416585637 LBFGS step = 0.000388782 Function value and RMS = -10088.7416585637 0.0001748163 after 29 LBFGS steps Proposed step size: 0.0006033023 New energy: -10088.7416588254 LBFGS step = 0.000603302 Function value and RMS = -10088.7416588254 0.0002467484 after 30 LBFGS steps Proposed step size: 0.0010550380 New energy: -10088.7416588152 LBFGS step = 0.001055038 Function value and RMS = -10088.7416588152 0.0004939027 after 31 LBFGS steps Proposed step size: 0.0003618782 New energy: -10088.7416589865 LBFGS step = 0.000361878 Function value and RMS = -10088.7416589865 0.0001434255 after 32 LBFGS steps Proposed step size: 0.0001122895 New energy: -10088.7416589996 LBFGS step = 0.000112290 Function value and RMS = -10088.7416589996 0.0001329841 after 33 LBFGS steps Proposed step size: 0.0000857625 New energy: -10088.7416591262 LBFGS step = 0.000085762 Function value and RMS = -10088.7416591262 0.0001809268 after 34 LBFGS steps Proposed step size: 0.0004332254 New energy: -10088.7416592613 LBFGS step = 0.000433225 Function value and RMS = -10088.7416592613 0.0003128905 after 35 LBFGS steps Proposed step size: 0.0006574428 New energy: -10088.7416593758 LBFGS step = 0.000657443 Function value and RMS = -10088.7416593758 0.0001919955 after 36 LBFGS steps Proposed step size: 0.0004665515 New energy: -10088.7416595696 LBFGS step = 0.000466551 Function value and RMS = -10088.7416595696 0.0001452139 after 37 LBFGS steps Proposed step size: 0.0006487897 New energy: -10088.7416596496 LBFGS step = 0.000648790 Function value and RMS = -10088.7416596496 0.0002487863 after 38 LBFGS steps Proposed step size: 0.0002711934 New energy: -10088.7416598331 LBFGS step = 0.000271193 Function value and RMS = -10088.7416598331 0.0002219091 after 39 LBFGS steps Proposed step size: 0.0001064663 New energy: -10088.7416599076 LBFGS step = 0.000106466 Function value and RMS = -10088.7416599076 0.0001925194 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0010201038 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001925 Beginning of optimization cycle 91. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.74022 -7.79657 -7.68387 -10088.741663808003 -10088.741663747467 -10088.741659907624 Predicted gradient component = -0.0000302680 Function value and RMS = -7.7965738784 0.0013257083 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0859157154 ,factor on device: 0.0859157154 ,G norm: 0.0859157154 Proposed step size: 0.0085915715 D,D2,D3,E+,E-,E = -7.79517 -7.79540 -7.79494 -10088.741663835011 -10088.741663775407 -10088.741659907624 Predicted gradient component = -0.0000298023 New energy: -7.7953974904 Function increased from -7.7965738784 to -7.7953974904 - reducing step size to 0.0000738151 D,D2,D3,E+,E-,E = -7.75140 -7.79657 -7.70623 -10088.741663791239 -10088.741663775407 -10088.741659907624 Predicted gradient component = -0.0000079162 New energy: -7.7965678385 LBFGS step = 0.000073815 Function value and RMS = -7.7965678385 0.0039384849 after 1 LBFGS steps Eigenvalue % change = 0.000077469 Proposed step size: 0.000054578 D,D2,D3,E+,E-,E = -7.73743 -7.79657 -7.67828 -10088.741663795896 -10088.741663756780 -10088.741659907624 Predicted gradient component = -0.0000195578 New energy: -7.7965747350 LBFGS step = 0.000054578 Function value and RMS = -7.7965747350 0.0001599610 after 2 LBFGS steps Eigenvalue % change = 0.000088455 Diagonal inverse Hessian elements = 0.0002137516 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.796575 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.796575 -0.000000 0.500000 0.000421 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416599076 0.0001925194 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0002711220 New energy: -10088.7416600054 LBFGS step = 0.000271122 Function value and RMS = -10088.7416600054 0.0002832463 after 1 LBFGS steps Proposed step size: 0.0003427743 New energy: -10088.7416601330 LBFGS step = 0.000342774 Function value and RMS = -10088.7416601330 0.0002850513 after 2 LBFGS steps Proposed step size: 0.0001591205 New energy: -10088.7416602531 LBFGS step = 0.000159120 Function value and RMS = -10088.7416602531 0.0002086788 after 3 LBFGS steps Proposed step size: 0.0008432830 New energy: -10088.7416605568 LBFGS step = 0.000843283 Function value and RMS = -10088.7416605568 0.0001900840 after 4 LBFGS steps Proposed step size: 0.0004695252 New energy: -10088.7416606368 LBFGS step = 0.000469525 Function value and RMS = -10088.7416606368 0.0002524801 after 5 LBFGS steps Proposed step size: 0.0006056471 New energy: -10088.7416607663 LBFGS step = 0.000605647 Function value and RMS = -10088.7416607663 0.0002068130 after 6 LBFGS steps Proposed step size: 0.0006480900 New energy: -10088.7416608557 LBFGS step = 0.000648090 Function value and RMS = -10088.7416608557 0.0004122044 after 7 LBFGS steps Proposed step size: 0.0002353503 New energy: -10088.7416611770 LBFGS step = 0.000235350 Function value and RMS = -10088.7416611770 0.0001747992 after 8 LBFGS steps Proposed step size: 0.0000760434 New energy: -10088.7416611742 LBFGS step = 0.000076043 Function value and RMS = -10088.7416611742 0.0001657982 after 9 LBFGS steps Proposed step size: 0.0001518612 New energy: -10088.7416613894 LBFGS step = 0.000151861 Function value and RMS = -10088.7416613894 0.0002360936 after 10 LBFGS steps Proposed step size: 0.0007409008 New energy: -10088.7416613800 LBFGS step = 0.000740901 Function value and RMS = -10088.7416613800 0.0005257353 after 11 LBFGS steps Proposed step size: 0.0000961600 New energy: -10088.7416615970 LBFGS step = 0.000096160 Function value and RMS = -10088.7416615970 0.0001929679 after 12 LBFGS steps Proposed step size: 0.0003393102 New energy: -10088.7416616622 LBFGS step = 0.000339310 Function value and RMS = -10088.7416616622 0.0001451702 after 13 LBFGS steps Proposed step size: 0.0005643813 New energy: -10088.7416618615 LBFGS step = 0.000564381 Function value and RMS = -10088.7416618615 0.0001912087 after 14 LBFGS steps Proposed step size: 0.0005909477 New energy: -10088.7416619416 LBFGS step = 0.000590948 Function value and RMS = -10088.7416619416 0.0002332055 after 15 LBFGS steps Proposed step size: 0.0017130691 New energy: -10088.7416618979 LBFGS step = 0.001713069 Function value and RMS = -10088.7416618979 0.0007162643 after 16 LBFGS steps Proposed step size: 0.0006543371 New energy: -10088.7416622890 LBFGS step = 0.000654337 Function value and RMS = -10088.7416622890 0.0001629185 after 17 LBFGS steps Proposed step size: 0.0001472526 New energy: -10088.7416623691 LBFGS step = 0.000147253 Function value and RMS = -10088.7416623691 0.0001403772 after 18 LBFGS steps Proposed step size: 0.0001184813 New energy: -10088.7416625116 LBFGS step = 0.000118481 Function value and RMS = -10088.7416625116 0.0001939411 after 19 LBFGS steps Proposed step size: 0.0004350724 New energy: -10088.7416626187 LBFGS step = 0.000435072 Function value and RMS = -10088.7416626187 0.0003751376 after 20 LBFGS steps Proposed step size: 0.0006192952 New energy: -10088.7416628078 LBFGS step = 0.000619295 Function value and RMS = -10088.7416628078 0.0002062412 after 21 LBFGS steps Proposed step size: 0.0006803506 New energy: -10088.7416629689 LBFGS step = 0.000680351 Function value and RMS = -10088.7416629689 0.0001597875 after 22 LBFGS steps Proposed step size: 0.0005974103 New energy: -10088.7416630927 LBFGS step = 0.000597410 Function value and RMS = -10088.7416630927 0.0002218440 after 23 LBFGS steps Proposed step size: 0.0006607740 New energy: -10088.7416632762 LBFGS step = 0.000660774 Function value and RMS = -10088.7416632762 0.0003307811 after 24 LBFGS steps Proposed step size: 0.0000384174 New energy: -10088.7416633368 LBFGS step = 0.000038417 Function value and RMS = -10088.7416633368 0.0001931912 after 25 LBFGS steps Proposed step size: 0.0001669297 New energy: -10088.7416634196 LBFGS step = 0.000166930 Function value and RMS = -10088.7416634196 0.0001765584 after 26 LBFGS steps Proposed step size: 0.0001282770 New energy: -10088.7416636543 LBFGS step = 0.000128277 Function value and RMS = -10088.7416636543 0.0002058332 after 27 LBFGS steps Proposed step size: 0.0006470167 New energy: -10088.7416637521 LBFGS step = 0.000647017 Function value and RMS = -10088.7416637521 0.0004373705 after 28 LBFGS steps Proposed step size: 0.0003821531 New energy: -10088.7416639943 LBFGS step = 0.000382153 Function value and RMS = -10088.7416639943 0.0001827276 after 29 LBFGS steps Proposed step size: 0.0003334073 New energy: -10088.7416640148 LBFGS step = 0.000333407 Function value and RMS = -10088.7416640148 0.0001727162 after 30 LBFGS steps Proposed step size: 0.0005472271 New energy: -10088.7416642038 LBFGS step = 0.000547227 Function value and RMS = -10088.7416642038 0.0002011880 after 31 LBFGS steps Proposed step size: 0.0007815429 New energy: -10088.7416643035 LBFGS step = 0.000781543 Function value and RMS = -10088.7416643035 0.0004656084 after 32 LBFGS steps Proposed step size: 0.0002662207 New energy: -10088.7416644953 LBFGS step = 0.000266221 Function value and RMS = -10088.7416644953 0.0002134627 after 33 LBFGS steps Proposed step size: 0.0000998387 New energy: -10088.7416645875 LBFGS step = 0.000099839 Function value and RMS = -10088.7416645875 0.0001590356 after 34 LBFGS steps Proposed step size: 0.0001812373 New energy: -10088.7416647328 LBFGS step = 0.000181237 Function value and RMS = -10088.7416647328 0.0001924401 after 35 LBFGS steps Proposed step size: 0.0005808928 New energy: -10088.7416648334 LBFGS step = 0.000580893 Function value and RMS = -10088.7416648334 0.0003091089 after 36 LBFGS steps Proposed step size: 0.0007101004 New energy: -10088.7416650793 LBFGS step = 0.000710100 Function value and RMS = -10088.7416650793 0.0002125222 after 37 LBFGS steps Proposed step size: 0.0003106735 New energy: -10088.7416651724 LBFGS step = 0.000310674 Function value and RMS = -10088.7416651724 0.0001512688 after 38 LBFGS steps Proposed step size: 0.0005699348 New energy: -10088.7416652637 LBFGS step = 0.000569935 Function value and RMS = -10088.7416652637 0.0002237129 after 39 LBFGS steps Proposed step size: 0.0003513011 New energy: -10088.7416654136 LBFGS step = 0.000351301 Function value and RMS = -10088.7416654136 0.0002683265 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004489948 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0002683 Beginning of optimization cycle 92. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78865 -7.79637 -7.78093 -10088.741669299081 -10088.741669316776 -10088.741665413603 Predicted gradient component = 0.0000088476 Function value and RMS = -7.7963735697 0.0007974935 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0516834846 ,factor on device: 0.0516834846 ,G norm: 0.0516834846 Proposed step size: 0.0051683485 D,D2,D3,E+,E-,E = -7.78213 -7.79625 -7.76802 -10088.741669289768 -10088.741669319570 -10088.741665413603 Predicted gradient component = 0.0000149012 New energy: -7.7962451271 LBFGS step = 0.000267118 Function value and RMS = -7.7962451271 0.0167762640 after 1 LBFGS steps Eigenvalue % change = 0.001647493 Proposed step size: 0.000252639 D,D2,D3,E+,E-,E = -7.79610 -7.79637 -7.79583 -10088.741669293493 -10088.741669329815 -10088.741665413603 Predicted gradient component = 0.0000181608 New energy: -7.7963739871 LBFGS step = 0.000252639 Function value and RMS = -7.7963739871 0.0002390884 after 2 LBFGS steps Eigenvalue % change = 0.001652820 Proposed step size: 0.000003605 D,D2,D3,E+,E-,E = -7.78306 -7.79637 -7.76975 -10088.741669281386 -10088.741669328883 -10088.741665413603 Predicted gradient component = 0.0000237487 New energy: -7.7963740413 LBFGS step = 0.000003605 Function value and RMS = -7.7963740413 0.0002072592 after 3 LBFGS steps Eigenvalue % change = 0.000000695 Diagonal inverse Hessian elements = 0.0008298513 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.796374 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.796374 -0.000000 0.500000 0.000265 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416654164 0.0002683265 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0002190810 New energy: -10088.7416655263 LBFGS step = 0.000219081 Function value and RMS = -10088.7416655263 0.0002101652 after 1 LBFGS steps Proposed step size: 0.0007163509 New energy: -10088.7416657610 LBFGS step = 0.000716351 Function value and RMS = -10088.7416657610 0.0002860257 after 2 LBFGS steps Proposed step size: 0.0003192534 New energy: -10088.7416658876 LBFGS step = 0.000319253 Function value and RMS = -10088.7416658876 0.0002697021 after 3 LBFGS steps Proposed step size: 0.0000800779 New energy: -10088.7416659156 LBFGS step = 0.000080078 Function value and RMS = -10088.7416659156 0.0002046376 after 4 LBFGS steps Proposed step size: 0.0007278847 New energy: -10088.7416661410 LBFGS step = 0.000727885 Function value and RMS = -10088.7416661410 0.0001977326 after 5 LBFGS steps Proposed step size: 0.0003995735 New energy: -10088.7416662313 LBFGS step = 0.000399574 Function value and RMS = -10088.7416662313 0.0002911782 after 6 LBFGS steps Proposed step size: 0.0002365779 New energy: -10088.7416663086 LBFGS step = 0.000236578 Function value and RMS = -10088.7416663086 0.0002270696 after 7 LBFGS steps Proposed step size: 0.0009919533 New energy: -10088.7416665889 LBFGS step = 0.000991953 Function value and RMS = -10088.7416665889 0.0002193675 after 8 LBFGS steps Proposed step size: 0.0002770080 New energy: -10088.7416665964 LBFGS step = 0.000277008 Function value and RMS = -10088.7416665964 0.0003044802 after 9 LBFGS steps Proposed step size: 0.0000187825 New energy: -10088.7416667985 LBFGS step = 0.000018783 Function value and RMS = -10088.7416667985 0.0002050565 after 10 LBFGS steps Proposed step size: 0.0003265678 New energy: -10088.7416668851 LBFGS step = 0.000326568 Function value and RMS = -10088.7416668851 0.0001750711 after 11 LBFGS steps Proposed step size: 0.0003286329 New energy: -10088.7416670453 LBFGS step = 0.000328633 Function value and RMS = -10088.7416670453 0.0001907060 after 12 LBFGS steps Proposed step size: 0.0011478079 New energy: -10088.7416670239 LBFGS step = 0.001147808 Function value and RMS = -10088.7416670239 0.0008401168 after 13 LBFGS steps Proposed step size: 0.0001585251 New energy: -10088.7416673014 LBFGS step = 0.000158525 Function value and RMS = -10088.7416673014 0.0001871784 after 14 LBFGS steps Proposed step size: 0.0000589853 New energy: -10088.7416674737 LBFGS step = 0.000058985 Function value and RMS = -10088.7416674737 0.0001354810 after 15 LBFGS steps Proposed step size: 0.0003350647 New energy: -10088.7416676376 LBFGS step = 0.000335065 Function value and RMS = -10088.7416676376 0.0001769276 after 16 LBFGS steps Proposed step size: 0.0004827235 New energy: -10088.7416677503 LBFGS step = 0.000482724 Function value and RMS = -10088.7416677503 0.0002554193 after 17 LBFGS steps Proposed step size: 0.0009772890 New energy: -10088.7416679384 LBFGS step = 0.000977289 Function value and RMS = -10088.7416679384 0.0002890070 after 18 LBFGS steps Proposed step size: 0.0001513806 New energy: -10088.7416681014 LBFGS step = 0.000151381 Function value and RMS = -10088.7416681014 0.0001656189 after 19 LBFGS steps Proposed step size: 0.0001902624 New energy: -10088.7416682113 LBFGS step = 0.000190262 Function value and RMS = -10088.7416682113 0.0002060533 after 20 LBFGS steps Proposed step size: 0.0003922430 New energy: -10088.7416683454 LBFGS step = 0.000392243 Function value and RMS = -10088.7416683454 0.0002699694 after 21 LBFGS steps Proposed step size: 0.0010219780 New energy: -10088.7416685550 LBFGS step = 0.001021978 Function value and RMS = -10088.7416685550 0.0003753193 after 22 LBFGS steps Proposed step size: 0.0003572074 New energy: -10088.7416687375 LBFGS step = 0.000357207 Function value and RMS = -10088.7416687375 0.0001878733 after 23 LBFGS steps Proposed step size: 0.0004017662 New energy: -10088.7416689219 LBFGS step = 0.000401766 Function value and RMS = -10088.7416689219 0.0002048228 after 24 LBFGS steps Proposed step size: 0.0004576985 New energy: -10088.7416689815 LBFGS step = 0.000457699 Function value and RMS = -10088.7416689815 0.0002477644 after 25 LBFGS steps Proposed step size: 0.0012188449 New energy: -10088.7416691659 LBFGS step = 0.001218845 Function value and RMS = -10088.7416691659 0.0005630575 after 26 LBFGS steps Proposed step size: 0.0003078343 New energy: -10088.7416694053 LBFGS step = 0.000307834 Function value and RMS = -10088.7416694053 0.0002197896 after 27 LBFGS steps Proposed step size: 0.0001304916 New energy: -10088.7416695533 LBFGS step = 0.000130492 Function value and RMS = -10088.7416695533 0.0001763353 after 28 LBFGS steps Proposed step size: 0.0003353752 New energy: -10088.7416697340 LBFGS step = 0.000335375 Function value and RMS = -10088.7416697340 0.0002158680 after 29 LBFGS steps Proposed step size: 0.0006450895 New energy: -10088.7416699119 LBFGS step = 0.000645090 Function value and RMS = -10088.7416699119 0.0002973312 after 30 LBFGS steps Proposed step size: 0.0011696290 New energy: -10088.7416700907 LBFGS step = 0.001169629 Function value and RMS = -10088.7416700907 0.0003305554 after 31 LBFGS steps Proposed step size: 0.0002306771 New energy: -10088.7416702481 LBFGS step = 0.000230677 Function value and RMS = -10088.7416702481 0.0001815152 after 32 LBFGS steps Proposed step size: 0.0003151862 New energy: -10088.7416704111 LBFGS step = 0.000315186 Function value and RMS = -10088.7416704111 0.0002176553 after 33 LBFGS steps Proposed step size: 0.0004015532 New energy: -10088.7416704921 LBFGS step = 0.000401553 Function value and RMS = -10088.7416704921 0.0002577087 after 34 LBFGS steps Proposed step size: 0.0012567446 New energy: -10088.7416707147 LBFGS step = 0.001256745 Function value and RMS = -10088.7416707147 0.0005232977 after 35 LBFGS steps Proposed step size: 0.0003012020 New energy: -10088.7416710174 LBFGS step = 0.000301202 Function value and RMS = -10088.7416710174 0.0002065925 after 36 LBFGS steps Proposed step size: 0.0001998707 New energy: -10088.7416711152 LBFGS step = 0.000199871 Function value and RMS = -10088.7416711152 0.0002074836 after 37 LBFGS steps Proposed step size: 0.0004897079 New energy: -10088.7416712893 LBFGS step = 0.000489708 Function value and RMS = -10088.7416712893 0.0002588812 after 38 LBFGS steps Proposed step size: 0.0009873889 New energy: -10088.7416714933 LBFGS step = 0.000987389 Function value and RMS = -10088.7416714933 0.0004324861 after 39 LBFGS steps Proposed step size: 0.0009181735 New energy: -10088.7416717792 LBFGS step = 0.000918173 Function value and RMS = -10088.7416717792 0.0002301088 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005790133 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0002301 Beginning of optimization cycle 93. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.84080 -7.79632 -7.88529 -10088.741675728932 -10088.741675670259 -10088.741671779193 Predicted gradient component = -0.0000293367 Function value and RMS = -7.7963221342 0.0013686397 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0886979879 ,factor on device: 0.0886979879 ,G norm: 0.0886979879 Proposed step size: 0.0088697988 D,D2,D3,E+,E-,E = -7.79051 -7.79511 -7.78592 -10088.741675712168 -10088.741675636731 -10088.741671779193 Predicted gradient component = -0.0000377186 New energy: -7.7951116414 Function increased from -7.7963221342 to -7.7951116414 - reducing step size to 0.0000786733 D,D2,D3,E+,E-,E = -7.82963 -7.79632 -7.86294 -10088.741675709374 -10088.741675678641 -10088.741671779193 Predicted gradient component = -0.0000153668 New energy: -7.7963163440 LBFGS step = 0.000078673 Function value and RMS = -7.7963163440 0.0039495151 after 1 LBFGS steps Eigenvalue % change = 0.000074268 Proposed step size: 0.000055788 D,D2,D3,E+,E-,E = -7.81473 -7.79632 -7.83313 -10088.741675708443 -10088.741675664671 -10088.741671779193 Predicted gradient component = -0.0000218861 New energy: -7.7963232312 LBFGS step = 0.000055788 Function value and RMS = -7.7963232312 0.0003124003 after 2 LBFGS steps Eigenvalue % change = 0.000088339 Proposed step size: 0.000004584 D,D2,D3,E+,E-,E = -7.83987 -7.79632 -7.88342 -10088.741675722413 -10088.741675675847 -10088.741671779193 Predicted gradient component = -0.0000232831 New energy: -7.7963233199 LBFGS step = 0.000004584 Function value and RMS = -7.7963233199 0.0002592966 after 3 LBFGS steps Eigenvalue % change = 0.000001138 Diagonal inverse Hessian elements = 0.0006101511 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.796323 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.796323 0.000000 0.500000 0.000015 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416717662 0.0002301088 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0003688555 New energy: -10088.7416719701 LBFGS step = 0.000368856 Function value and RMS = -10088.7416719701 0.0001879621 after 1 LBFGS steps Proposed step size: 0.0006284009 New energy: -10088.7416722029 LBFGS step = 0.000628401 Function value and RMS = -10088.7416722029 0.0003049091 after 2 LBFGS steps Proposed step size: 0.0006904480 New energy: -10088.7416723687 LBFGS step = 0.000690448 Function value and RMS = -10088.7416723687 0.0003975611 after 3 LBFGS steps Proposed step size: 0.0003786391 New energy: -10088.7416725745 LBFGS step = 0.000378639 Function value and RMS = -10088.7416725745 0.0002627453 after 4 LBFGS steps Proposed step size: 0.0008341231 New energy: -10088.7416727953 LBFGS step = 0.000834123 Function value and RMS = -10088.7416727953 0.0002270317 after 5 LBFGS steps Proposed step size: 0.0004437802 New energy: -10088.7416729741 LBFGS step = 0.000443780 Function value and RMS = -10088.7416729741 0.0002884717 after 6 LBFGS steps Proposed step size: 0.0006487283 New energy: -10088.7416731566 LBFGS step = 0.000648728 Function value and RMS = -10088.7416731566 0.0002766447 after 7 LBFGS steps Proposed step size: 0.0015400524 New energy: -10088.7416731566 LBFGS step = 0.001540052 Function value and RMS = -10088.7416731566 0.0008605592 after 8 LBFGS steps Proposed step size: 0.0000186422 New energy: -10088.7416736437 LBFGS step = 0.000018642 Function value and RMS = -10088.7416736437 0.0002228673 after 9 LBFGS steps Proposed step size: 0.0000171476 New energy: -10088.7416737387 LBFGS step = 0.000017148 Function value and RMS = -10088.7416737387 0.0001694472 after 10 LBFGS steps Proposed step size: 0.0004081863 New energy: -10088.7416739827 LBFGS step = 0.000408186 Function value and RMS = -10088.7416739827 0.0002238017 after 11 LBFGS steps Proposed step size: 0.0007239253 New energy: -10088.7416742239 LBFGS step = 0.000723925 Function value and RMS = -10088.7416742239 0.0002922898 after 12 LBFGS steps Proposed step size: 0.0014422757 New energy: -10088.7416743822 LBFGS step = 0.001442276 Function value and RMS = -10088.7416743822 0.0003601499 after 13 LBFGS steps Proposed step size: 0.0001901869 New energy: -10088.7416746449 LBFGS step = 0.000190187 Function value and RMS = -10088.7416746449 0.0001839369 after 14 LBFGS steps Proposed step size: 0.0002246549 New energy: -10088.7416747008 LBFGS step = 0.000224655 Function value and RMS = -10088.7416747008 0.0002124271 after 15 LBFGS steps Proposed step size: 0.0004337842 New energy: -10088.7416749513 LBFGS step = 0.000433784 Function value and RMS = -10088.7416749513 0.0002706482 after 16 LBFGS steps Proposed step size: 0.0010645375 New energy: -10088.7416750379 LBFGS step = 0.001064538 Function value and RMS = -10088.7416750379 0.0005074412 after 17 LBFGS steps Proposed step size: 0.0002599167 New energy: -10088.7416753415 LBFGS step = 0.000259917 Function value and RMS = -10088.7416753415 0.0002067411 after 18 LBFGS steps Proposed step size: 0.0002766432 New energy: -10088.7416753927 LBFGS step = 0.000276643 Function value and RMS = -10088.7416753927 0.0002033703 after 19 LBFGS steps Proposed step size: 0.0005254259 New energy: -10088.7416756172 LBFGS step = 0.000525426 Function value and RMS = -10088.7416756172 0.0002540545 after 20 LBFGS steps Proposed step size: 0.0011395456 New energy: -10088.7416758966 LBFGS step = 0.001139546 Function value and RMS = -10088.7416758966 0.0005138616 after 21 LBFGS steps Proposed step size: 0.0007437049 New energy: -10088.7416760875 LBFGS step = 0.000743705 Function value and RMS = -10088.7416760875 0.0002371982 after 22 LBFGS steps Proposed step size: 0.0003385012 New energy: -10088.7416762859 LBFGS step = 0.000338501 Function value and RMS = -10088.7416762859 0.0001806574 after 23 LBFGS steps Proposed step size: 0.0004755105 New energy: -10088.7416765448 LBFGS step = 0.000475511 Function value and RMS = -10088.7416765448 0.0002419246 after 24 LBFGS steps Proposed step size: 0.0007406922 New energy: -10088.7416766630 LBFGS step = 0.000740692 Function value and RMS = -10088.7416766630 0.0004236796 after 25 LBFGS steps Proposed step size: 0.0004306226 New energy: -10088.7416768475 LBFGS step = 0.000430623 Function value and RMS = -10088.7416768475 0.0002494504 after 26 LBFGS steps Proposed step size: 0.0006107489 New energy: -10088.7416770849 LBFGS step = 0.000610749 Function value and RMS = -10088.7416770849 0.0001993724 after 27 LBFGS steps Proposed step size: 0.0005092486 New energy: -10088.7416771390 LBFGS step = 0.000509249 Function value and RMS = -10088.7416771390 0.0002482204 after 28 LBFGS steps Proposed step size: 0.0011642263 New energy: -10088.7416774919 LBFGS step = 0.001164226 Function value and RMS = -10088.7416774919 0.0004009819 after 29 LBFGS steps Proposed step size: 0.0005133011 New energy: -10088.7416777210 LBFGS step = 0.000513301 Function value and RMS = -10088.7416777210 0.0002392321 after 30 LBFGS steps Proposed step size: 0.0003721538 New energy: -10088.7416778896 LBFGS step = 0.000372154 Function value and RMS = -10088.7416778896 0.0002177966 after 31 LBFGS steps Proposed step size: 0.0005070497 New energy: -10088.7416780591 LBFGS step = 0.000507050 Function value and RMS = -10088.7416780591 0.0002871384 after 32 LBFGS steps Proposed step size: 0.0007650200 New energy: -10088.7416782370 LBFGS step = 0.000765020 Function value and RMS = -10088.7416782370 0.0003175043 after 33 LBFGS steps Proposed step size: 0.0004786001 New energy: -10088.7416784558 LBFGS step = 0.000478600 Function value and RMS = -10088.7416784558 0.0002266529 after 34 LBFGS steps Proposed step size: 0.0008596567 New energy: -10088.7416787716 LBFGS step = 0.000859657 Function value and RMS = -10088.7416787716 0.0002590640 after 35 LBFGS steps Proposed step size: 0.0005849634 New energy: -10088.7416788908 LBFGS step = 0.000584963 Function value and RMS = -10088.7416788908 0.0003100241 after 36 LBFGS steps Proposed step size: 0.0004617722 New energy: -10088.7416791031 LBFGS step = 0.000461772 Function value and RMS = -10088.7416791031 0.0002536114 after 37 LBFGS steps Proposed step size: 0.0011693446 New energy: -10088.7416793825 LBFGS step = 0.001169345 Function value and RMS = -10088.7416793825 0.0004323104 after 38 LBFGS steps Proposed step size: 0.0003936582 New energy: -10088.7416795744 LBFGS step = 0.000393658 Function value and RMS = -10088.7416795744 0.0002741349 after 39 LBFGS steps Proposed step size: 0.0000550024 New energy: -10088.7416797318 LBFGS step = 0.000055002 Function value and RMS = -10088.7416797318 0.0002233590 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008655416 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0002234 Beginning of optimization cycle 94. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78213 -7.79693 -7.76733 -10088.741683602333 -10088.741683643311 -10088.741679731756 Predicted gradient component = 0.0000204891 Function value and RMS = -7.7969331990 0.0023850117 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1545664271 ,factor on device: 0.1545664271 ,G norm: 0.1545664271 Proposed step size: 0.0154566427 D,D2,D3,E+,E-,E = -7.80821 -7.78450 -7.83192 -10088.741683632135 -10088.741683639586 -10088.741679731756 Predicted gradient component = 0.0000037253 New energy: -7.7844986639 Function increased from -7.7969331990 to -7.7844986639 - reducing step size to 0.0002389078 D,D2,D3,E+,E-,E = -7.82963 -7.79684 -7.86242 -10088.741683626547 -10088.741683666594 -10088.741679731756 Predicted gradient component = 0.0000200234 New energy: -7.7968420946 LBFGS step = 0.000238908 Function value and RMS = -7.7968420946 0.0144345798 after 1 LBFGS steps Eigenvalue % change = 0.001168477 Proposed step size: 0.000203557 D,D2,D3,E+,E-,E = -7.79983 -7.79694 -7.80272 -10088.741683610715 -10088.741683652624 -10088.741679731756 Predicted gradient component = 0.0000209548 New energy: -7.7969359842 LBFGS step = 0.000203557 Function value and RMS = -7.7969359842 0.0003015942 after 2 LBFGS steps Eigenvalue % change = 0.001204185 Proposed step size: 0.000004262 D,D2,D3,E+,E-,E = -7.81473 -7.79694 -7.83252 -10088.741683621891 -10088.741683656350 -10088.741679731756 Predicted gradient component = 0.0000172295 New energy: -7.7969360717 LBFGS step = 0.000004262 Function value and RMS = -7.7969360717 0.0002604587 after 3 LBFGS steps Eigenvalue % change = 0.000001123 Diagonal inverse Hessian elements = 0.0007517108 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.796936 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.796936 0.000000 0.500000 0.000096 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416796917 0.0002233590 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0007201579 New energy: -10088.7416800456 LBFGS step = 0.000720158 Function value and RMS = -10088.7416800456 0.0002701376 after 1 LBFGS steps Proposed step size: 0.0010651120 New energy: -10088.7416801676 LBFGS step = 0.001065112 Function value and RMS = -10088.7416801676 0.0005014255 after 2 LBFGS steps Proposed step size: 0.0001857834 New energy: -10088.7416802915 LBFGS step = 0.000185783 Function value and RMS = -10088.7416802915 0.0002571961 after 3 LBFGS steps Proposed step size: 0.0005623493 New energy: -10088.7416805439 LBFGS step = 0.000562349 Function value and RMS = -10088.7416805439 0.0001827829 after 4 LBFGS steps Proposed step size: 0.0005796441 New energy: -10088.7416806398 LBFGS step = 0.000579644 Function value and RMS = -10088.7416806398 0.0002256447 after 5 LBFGS steps Proposed step size: 0.0009920490 New energy: -10088.7416809890 LBFGS step = 0.000992049 Function value and RMS = -10088.7416809890 0.0002529697 after 6 LBFGS steps Proposed step size: 0.0019631944 New energy: -10088.7416802393 LBFGS step = 0.001963194 Function value and RMS = -10088.7416802393 0.0013122802 after 7 LBFGS steps Proposed step size: 0.0006694180 New energy: -10088.7416812871 LBFGS step = 0.000669418 Function value and RMS = -10088.7416812871 0.0002152273 after 8 LBFGS steps Proposed step size: 0.0000184278 New energy: -10088.7416813737 LBFGS step = 0.000018428 Function value and RMS = -10088.7416813737 0.0001612920 after 9 LBFGS steps Proposed step size: 0.0004163606 New energy: -10088.7416815776 LBFGS step = 0.000416361 Function value and RMS = -10088.7416815776 0.0002072627 after 10 LBFGS steps Proposed step size: 0.0007377013 New energy: -10088.7416817704 LBFGS step = 0.000737701 Function value and RMS = -10088.7416817704 0.0002868815 after 11 LBFGS steps Proposed step size: 0.0016155058 New energy: -10088.7416820750 LBFGS step = 0.001615506 Function value and RMS = -10088.7416820750 0.0003333058 after 12 LBFGS steps Proposed step size: 0.0003948263 New energy: -10088.7416823041 LBFGS step = 0.000394826 Function value and RMS = -10088.7416823041 0.0002294241 after 13 LBFGS steps Proposed step size: 0.0003602176 New energy: -10088.7416824400 LBFGS step = 0.000360218 Function value and RMS = -10088.7416824400 0.0002415071 after 14 LBFGS steps Proposed step size: 0.0005885059 New energy: -10088.7416826896 LBFGS step = 0.000588506 Function value and RMS = -10088.7416826896 0.0002752125 after 15 LBFGS steps Proposed step size: 0.0012854806 New energy: -10088.7416827437 LBFGS step = 0.001285481 Function value and RMS = -10088.7416827437 0.0006898542 after 16 LBFGS steps Proposed step size: 0.0000577464 New energy: -10088.7416830789 LBFGS step = 0.000057746 Function value and RMS = -10088.7416830789 0.0002009141 after 17 LBFGS steps Proposed step size: 0.0001040350 New energy: -10088.7416830640 LBFGS step = 0.000104035 Function value and RMS = -10088.7416830640 0.0001681016 after 18 LBFGS steps Proposed step size: 0.0004940840 New energy: -10088.7416832615 LBFGS step = 0.000494084 Function value and RMS = -10088.7416832615 0.0002292329 after 19 LBFGS steps Proposed step size: 0.0008404389 New energy: -10088.7416835474 LBFGS step = 0.000840439 Function value and RMS = -10088.7416835474 0.0002848057 after 20 LBFGS steps Proposed step size: 0.0018790123 New energy: -10088.7416835725 LBFGS step = 0.001879012 Function value and RMS = -10088.7416835725 0.0006844148 after 21 LBFGS steps Proposed step size: 0.0001618658 New energy: -10088.7416839357 LBFGS step = 0.000161866 Function value and RMS = -10088.7416839357 0.0001897013 after 22 LBFGS steps Proposed step size: 0.0000140014 New energy: -10088.7416840158 LBFGS step = 0.000014001 Function value and RMS = -10088.7416840158 0.0001699809 after 23 LBFGS steps Proposed step size: 0.0003632071 New energy: -10088.7416842096 LBFGS step = 0.000363207 Function value and RMS = -10088.7416842096 0.0002360761 after 24 LBFGS steps Proposed step size: 0.0007165354 New energy: -10088.7416844023 LBFGS step = 0.000716535 Function value and RMS = -10088.7416844023 0.0003573803 after 25 LBFGS steps Proposed step size: 0.0012807761 New energy: -10088.7416846706 LBFGS step = 0.001280776 Function value and RMS = -10088.7416846706 0.0002856654 after 26 LBFGS steps Proposed step size: 0.0005274408 New energy: -10088.7416848233 LBFGS step = 0.000527441 Function value and RMS = -10088.7416848233 0.0001893697 after 27 LBFGS steps Proposed step size: 0.0006832408 New energy: -10088.7416849863 LBFGS step = 0.000683241 Function value and RMS = -10088.7416849863 0.0002463945 after 28 LBFGS steps Proposed step size: 0.0005369228 New energy: -10088.7416851511 LBFGS step = 0.000536923 Function value and RMS = -10088.7416851511 0.0002877926 after 29 LBFGS steps Proposed step size: 0.0008958301 New energy: -10088.7416853653 LBFGS step = 0.000895830 Function value and RMS = -10088.7416853653 0.0002435719 after 30 LBFGS steps Proposed step size: 0.0014393428 New energy: -10088.7416854259 LBFGS step = 0.001439343 Function value and RMS = -10088.7416854259 0.0005772557 after 31 LBFGS steps Proposed step size: 0.0000348971 New energy: -10088.7416857509 LBFGS step = 0.000034897 Function value and RMS = -10088.7416857509 0.0002244848 after 32 LBFGS steps Proposed step size: 0.0000846571 New energy: -10088.7416859027 LBFGS step = 0.000084657 Function value and RMS = -10088.7416859027 0.0002046020 after 33 LBFGS steps Proposed step size: 0.0005930493 New energy: -10088.7416860694 LBFGS step = 0.000593049 Function value and RMS = -10088.7416860694 0.0002530275 after 34 LBFGS steps Proposed step size: 0.0010806722 New energy: -10088.7416863646 LBFGS step = 0.001080672 Function value and RMS = -10088.7416863646 0.0003032163 after 35 LBFGS steps Proposed step size: 0.0021097575 New energy: -10088.7416865183 LBFGS step = 0.002109758 Function value and RMS = -10088.7416865183 0.0005077166 after 36 LBFGS steps Proposed step size: 0.0000841288 New energy: -10088.7416867623 LBFGS step = 0.000084129 Function value and RMS = -10088.7416867623 0.0001847516 after 37 LBFGS steps Proposed step size: 0.0000456092 New energy: -10088.7416868648 LBFGS step = 0.000045609 Function value and RMS = -10088.7416868648 0.0001922902 after 38 LBFGS steps Proposed step size: 0.0003714506 New energy: -10088.7416870594 LBFGS step = 0.000371451 Function value and RMS = -10088.7416870594 0.0002421322 after 39 LBFGS steps Proposed step size: 0.0010030590 New energy: -10088.7416871022 LBFGS step = 0.001003059 Function value and RMS = -10088.7416871022 0.0006036222 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004642055 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0006036 Beginning of optimization cycle 95. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78399 -7.79693 -7.77106 -10088.741691005416 -10088.741690983064 -10088.741687102243 Predicted gradient component = -0.0000111759 Function value and RMS = -7.7969310423 0.0014674332 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0951005419 ,factor on device: 0.0951005419 ,G norm: 0.0951005419 Proposed step size: 0.0095100542 D,D2,D3,E+,E-,E = -7.84174 -7.79540 -7.88807 -10088.741691047326 -10088.741690998897 -10088.741687102243 Predicted gradient component = -0.0000242144 New energy: -7.7954040956 Function increased from -7.7969310423 to -7.7954040956 - reducing step size to 0.0000904411 D,D2,D3,E+,E-,E = -7.80821 -7.79692 -7.81949 -10088.741691026837 -10088.741690985858 -10088.741687102243 Predicted gradient component = -0.0000204891 New energy: -7.7969235254 LBFGS step = 0.000090441 Function value and RMS = -7.7969235254 0.0044835630 after 1 LBFGS steps Eigenvalue % change = 0.000096409 Proposed step size: 0.000064087 D,D2,D3,E+,E-,E = -7.81473 -7.79693 -7.83252 -10088.741691022180 -10088.741690997034 -10088.741687102243 Predicted gradient component = -0.0000125729 New energy: -7.7969324178 LBFGS step = 0.000064087 Function value and RMS = -7.7969324178 0.0004005486 after 2 LBFGS steps Eigenvalue % change = 0.000114051 Proposed step size: 0.000006025 D,D2,D3,E+,E-,E = -7.80914 -7.79693 -7.82135 -10088.741691008210 -10088.741691005416 -10088.741687102243 Predicted gradient component = -0.0000013970 New energy: -7.7969325769 LBFGS step = 0.000006025 Function value and RMS = -7.7969325769 0.0003294317 after 3 LBFGS steps Eigenvalue % change = 0.000002040 Proposed step size: 0.000042116 D,D2,D3,E+,E-,E = -7.81938 -7.79693 -7.84184 -10088.741691025905 -10088.741690997966 -10088.741687102243 Predicted gradient component = -0.0000139698 New energy: -7.7969330397 LBFGS step = 0.000042116 Function value and RMS = -7.7969330397 0.0003882096 after 4 LBFGS steps Eigenvalue % change = 0.000005936 Proposed step size: 0.000032466 D,D2,D3,E+,E-,E = -7.82311 -7.79693 -7.84929 -10088.741691015661 -10088.741691011935 -10088.741687102243 Predicted gradient component = -0.0000018626 New energy: -7.7969326811 LBFGS step = 0.000032466 Function value and RMS = -7.7969326811 0.0013042921 after 5 LBFGS steps Eigenvalue % change = 0.000004599 Proposed step size: 0.000018040 D,D2,D3,E+,E-,E = -7.83335 -7.79693 -7.86978 -10088.741691028699 -10088.741691009142 -10088.741687102243 Predicted gradient component = -0.0000097789 New energy: -7.7969331742 LBFGS step = 0.000018040 Function value and RMS = -7.7969331742 0.0002473013 after 6 LBFGS steps Eigenvalue % change = 0.000006324 Diagonal inverse Hessian elements = 0.0001518397 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.796933 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.796933 0.000000 0.500000 0.000116 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416870892 0.0006036222 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0004106415 New energy: -10088.7416873965 LBFGS step = 0.000410641 Function value and RMS = -10088.7416873965 0.0002290606 after 1 LBFGS steps Proposed step size: 0.0004347193 New energy: -10088.7416875632 LBFGS step = 0.000434719 Function value and RMS = -10088.7416875632 0.0001737187 after 2 LBFGS steps Proposed step size: 0.0006485434 New energy: -10088.7416876955 LBFGS step = 0.000648543 Function value and RMS = -10088.7416876955 0.0002222991 after 3 LBFGS steps Proposed step size: 0.0008571969 New energy: -10088.7416878855 LBFGS step = 0.000857197 Function value and RMS = -10088.7416878855 0.0002487945 after 4 LBFGS steps Proposed step size: 0.0020554791 New energy: -10088.7416876759 LBFGS step = 0.002055479 Function value and RMS = -10088.7416876759 0.0009968334 after 5 LBFGS steps Proposed step size: 0.0004947861 New energy: -10088.7416882534 LBFGS step = 0.000494786 Function value and RMS = -10088.7416882534 0.0002029720 after 6 LBFGS steps Proposed step size: 0.0000715348 New energy: -10088.7416883558 LBFGS step = 0.000071535 Function value and RMS = -10088.7416883558 0.0001606171 after 7 LBFGS steps Proposed step size: 0.0003027025 New energy: -10088.7416885523 LBFGS step = 0.000302703 Function value and RMS = -10088.7416885523 0.0002161052 after 8 LBFGS steps Proposed step size: 0.0007651589 New energy: -10088.7416888224 LBFGS step = 0.000765159 Function value and RMS = -10088.7416888224 0.0002641600 after 9 LBFGS steps Proposed step size: 0.0020505227 New energy: -10088.7416887591 LBFGS step = 0.002050523 Function value and RMS = -10088.7416887591 0.0007765474 after 10 LBFGS steps Proposed step size: 0.0002300375 New energy: -10088.7416892154 LBFGS step = 0.000230037 Function value and RMS = -10088.7416892154 0.0001742620 after 11 LBFGS steps Proposed step size: 0.0001118692 New energy: -10088.7416892955 LBFGS step = 0.000111869 Function value and RMS = -10088.7416892955 0.0001521048 after 12 LBFGS steps Proposed step size: 0.0005264326 New energy: -10088.7416893886 LBFGS step = 0.000526433 Function value and RMS = -10088.7416893886 0.0002079187 after 13 LBFGS steps Proposed step size: 0.0008082965 New energy: -10088.7416895432 LBFGS step = 0.000808296 Function value and RMS = -10088.7416895432 0.0004103580 after 14 LBFGS steps Proposed step size: 0.0005900641 New energy: -10088.7416897090 LBFGS step = 0.000590064 Function value and RMS = -10088.7416897090 0.0002255341 after 15 LBFGS steps Proposed step size: 0.0004671377 New energy: -10088.7416899614 LBFGS step = 0.000467138 Function value and RMS = -10088.7416899614 0.0001757561 after 16 LBFGS steps Proposed step size: 0.0005365773 New energy: -10088.7416900825 LBFGS step = 0.000536577 Function value and RMS = -10088.7416900825 0.0002345104 after 17 LBFGS steps Proposed step size: 0.0008248655 New energy: -10088.7416902352 LBFGS step = 0.000824865 Function value and RMS = -10088.7416902352 0.0003833425 after 18 LBFGS steps Proposed step size: 0.0003319380 New energy: -10088.7416904038 LBFGS step = 0.000331938 Function value and RMS = -10088.7416904038 0.0002021952 after 19 LBFGS steps Proposed step size: 0.0003897953 New energy: -10088.7416904550 LBFGS step = 0.000389795 Function value and RMS = -10088.7416904550 0.0001765694 after 20 LBFGS steps Proposed step size: 0.0004141981 New energy: -10088.7416905873 LBFGS step = 0.000414198 Function value and RMS = -10088.7416905873 0.0002060656 after 21 LBFGS steps Proposed step size: 0.0008971010 New energy: -10088.7416908033 LBFGS step = 0.000897101 Function value and RMS = -10088.7416908033 0.0003564298 after 22 LBFGS steps Proposed step size: 0.0007191633 New energy: -10088.7416909253 LBFGS step = 0.000719163 Function value and RMS = -10088.7416909253 0.0002113223 after 23 LBFGS steps Proposed step size: 0.0001501360 New energy: -10088.7416910771 LBFGS step = 0.000150136 Function value and RMS = -10088.7416910771 0.0001728201 after 24 LBFGS steps Proposed step size: 0.0004997491 New energy: -10088.7416912345 LBFGS step = 0.000499749 Function value and RMS = -10088.7416912345 0.0002861467 after 25 LBFGS steps Proposed step size: 0.0005278016 New energy: -10088.7416914245 LBFGS step = 0.000527802 Function value and RMS = -10088.7416914245 0.0003303664 after 26 LBFGS steps Proposed step size: 0.0003525889 New energy: -10088.7416915167 LBFGS step = 0.000352589 Function value and RMS = -10088.7416915167 0.0002343544 after 27 LBFGS steps Proposed step size: 0.0010478748 New energy: -10088.7416918147 LBFGS step = 0.001047875 Function value and RMS = -10088.7416918147 0.0002216614 after 28 LBFGS steps Proposed step size: 0.0005164013 New energy: -10088.7416919107 LBFGS step = 0.000516401 Function value and RMS = -10088.7416919107 0.0003243614 after 29 LBFGS steps Proposed step size: 0.0002285088 New energy: -10088.7416921100 LBFGS step = 0.000228509 Function value and RMS = -10088.7416921100 0.0002456335 after 30 LBFGS steps Proposed step size: 0.0008843147 New energy: -10088.7416922515 LBFGS step = 0.000884315 Function value and RMS = -10088.7416922515 0.0002068198 after 31 LBFGS steps Proposed step size: 0.0004112459 New energy: -10088.7416924313 LBFGS step = 0.000411246 Function value and RMS = -10088.7416924313 0.0003229666 after 32 LBFGS steps Proposed step size: 0.0002211055 New energy: -10088.7416924834 LBFGS step = 0.000221106 Function value and RMS = -10088.7416924834 0.0002419251 after 33 LBFGS steps Proposed step size: 0.0007534876 New energy: -10088.7416928653 LBFGS step = 0.000753488 Function value and RMS = -10088.7416928653 0.0002068640 after 34 LBFGS steps Proposed step size: 0.0005215839 New energy: -10088.7416928951 LBFGS step = 0.000521584 Function value and RMS = -10088.7416928951 0.0003361825 after 35 LBFGS steps Proposed step size: 0.0002710921 New energy: -10088.7416930320 LBFGS step = 0.000271092 Function value and RMS = -10088.7416930320 0.0002349248 after 36 LBFGS steps Proposed step size: 0.0007786231 New energy: -10088.7416933160 LBFGS step = 0.000778623 Function value and RMS = -10088.7416933160 0.0001854173 after 37 LBFGS steps Proposed step size: 0.0004712137 New energy: -10088.7416933654 LBFGS step = 0.000471214 Function value and RMS = -10088.7416933654 0.0002767011 after 38 LBFGS steps Proposed step size: 0.0004875158 New energy: -10088.7416935023 LBFGS step = 0.000487516 Function value and RMS = -10088.7416935023 0.0002204578 after 39 LBFGS steps Proposed step size: 0.0008419220 New energy: -10088.7416938264 LBFGS step = 0.000841922 Function value and RMS = -10088.7416938264 0.0002837323 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008926722 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0002837 Beginning of optimization cycle 96. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78586 -7.79715 -7.77456 -10088.741697710939 -10088.741697727703 -10088.741693826392 Predicted gradient component = 0.0000083819 Function value and RMS = -7.7971498826 0.0008284826 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0536918086 ,factor on device: 0.0536918086 ,G norm: 0.0536918086 Proposed step size: 0.0053691809 D,D2,D3,E+,E-,E = -7.76909 -7.79700 -7.74119 -10088.741697689518 -10088.741697732359 -10088.741693826392 Predicted gradient component = 0.0000214204 New energy: -7.7969951100 LBFGS step = 0.000288281 Function value and RMS = -7.7969951100 0.0183313783 after 1 LBFGS steps Eigenvalue % change = 0.001985028 Proposed step size: 0.000274003 D,D2,D3,E+,E-,E = -7.76630 -7.79715 -7.73545 -10088.741697723977 -10088.741697695106 -10088.741693826392 Predicted gradient component = -0.0000144355 New energy: -7.7971502556 LBFGS step = 0.000274003 Function value and RMS = -7.7971502556 0.0002069035 after 2 LBFGS steps Eigenvalue % change = 0.001989773 Proposed step size: 0.000003058 D,D2,D3,E+,E-,E = -7.77934 -7.79715 -7.76152 -10088.741697737016 -10088.741697695106 -10088.741693826392 Predicted gradient component = -0.0000209548 New energy: -7.7971502808 LBFGS step = 0.000003058 Function value and RMS = -7.7971502808 0.0001885982 after 3 LBFGS steps Eigenvalue % change = 0.000000324 Diagonal inverse Hessian elements = 0.0002693260 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.797150 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797150 0.000000 0.500000 0.000047 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416938292 0.0002837323 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0007497615 New energy: -10088.7416938962 LBFGS step = 0.000749761 Function value and RMS = -10088.7416938962 0.0003346740 after 1 LBFGS steps Proposed step size: 0.0001151079 New energy: -10088.7416940508 LBFGS step = 0.000115108 Function value and RMS = -10088.7416940508 0.0001816710 after 2 LBFGS steps Proposed step size: 0.0000739400 New energy: -10088.7416941868 LBFGS step = 0.000073940 Function value and RMS = -10088.7416941868 0.0001680366 after 3 LBFGS steps Proposed step size: 0.0003721223 New energy: -10088.7416943368 LBFGS step = 0.000372122 Function value and RMS = -10088.7416943368 0.0002197648 after 4 LBFGS steps Proposed step size: 0.0009523537 New energy: -10088.7416944224 LBFGS step = 0.000952354 Function value and RMS = -10088.7416944224 0.0004710216 after 5 LBFGS steps Proposed step size: 0.0003164677 New energy: -10088.7416945910 LBFGS step = 0.000316468 Function value and RMS = -10088.7416945910 0.0001759350 after 6 LBFGS steps Proposed step size: 0.0002416254 New energy: -10088.7416947344 LBFGS step = 0.000241625 Function value and RMS = -10088.7416947344 0.0001579211 after 7 LBFGS steps Proposed step size: 0.0004246289 New energy: -10088.7416948276 LBFGS step = 0.000424629 Function value and RMS = -10088.7416948276 0.0002002467 after 8 LBFGS steps Proposed step size: 0.0006300307 New energy: -10088.7416950362 LBFGS step = 0.000630031 Function value and RMS = -10088.7416950362 0.0002820089 after 9 LBFGS steps Proposed step size: 0.0009253315 New energy: -10088.7416952532 LBFGS step = 0.000925331 Function value and RMS = -10088.7416952532 0.0003243257 after 10 LBFGS steps Proposed step size: 0.0000502302 New energy: -10088.7416953426 LBFGS step = 0.000050230 Function value and RMS = -10088.7416953426 0.0001587397 after 11 LBFGS steps Proposed step size: 0.0000392645 New energy: -10088.7416954441 LBFGS step = 0.000039264 Function value and RMS = -10088.7416954441 0.0001912652 after 12 LBFGS steps Proposed step size: 0.0002867138 New energy: -10088.7416955139 LBFGS step = 0.000286714 Function value and RMS = -10088.7416955139 0.0002271928 after 13 LBFGS steps Proposed step size: 0.0010950050 New energy: -10088.7416956285 LBFGS step = 0.001095005 Function value and RMS = -10088.7416956285 0.0006287714 after 14 LBFGS steps Proposed step size: 0.0002177446 New energy: -10088.7416958921 LBFGS step = 0.000217745 Function value and RMS = -10088.7416958921 0.0001829202 after 15 LBFGS steps Proposed step size: 0.0002160684 New energy: -10088.7416959470 LBFGS step = 0.000216068 Function value and RMS = -10088.7416959470 0.0001455433 after 16 LBFGS steps Proposed step size: 0.0004749975 New energy: -10088.7416960420 LBFGS step = 0.000474998 Function value and RMS = -10088.7416960420 0.0001915102 after 17 LBFGS steps Proposed step size: 0.0005415536 New energy: -10088.7416962329 LBFGS step = 0.000541554 Function value and RMS = -10088.7416962329 0.0002199238 after 18 LBFGS steps Proposed step size: 0.0012558077 New energy: -10088.7416961668 LBFGS step = 0.001255808 Function value and RMS = -10088.7416961668 0.0006672479 after 19 LBFGS steps Proposed step size: 0.0002940172 New energy: -10088.7416964676 LBFGS step = 0.000294017 Function value and RMS = -10088.7416964676 0.0001620808 after 20 LBFGS steps Proposed step size: 0.0000742020 New energy: -10088.7416965272 LBFGS step = 0.000074202 Function value and RMS = -10088.7416965272 0.0001392108 after 21 LBFGS steps Proposed step size: 0.0001582787 New energy: -10088.7416966297 LBFGS step = 0.000158279 Function value and RMS = -10088.7416966297 0.0001915100 after 22 LBFGS steps Proposed step size: 0.0005277218 New energy: -10088.7416968681 LBFGS step = 0.000527722 Function value and RMS = -10088.7416968681 0.0002944604 after 23 LBFGS steps Proposed step size: 0.0008860026 New energy: -10088.7416969910 LBFGS step = 0.000886003 Function value and RMS = -10088.7416969910 0.0002205091 after 24 LBFGS steps Proposed step size: 0.0003867030 New energy: -10088.7416970758 LBFGS step = 0.000386703 Function value and RMS = -10088.7416970758 0.0001501938 after 25 LBFGS steps Proposed step size: 0.0005968557 New energy: -10088.7416972490 LBFGS step = 0.000596856 Function value and RMS = -10088.7416972490 0.0002213700 after 26 LBFGS steps Proposed step size: 0.0004003268 New energy: -10088.7416973813 LBFGS step = 0.000400327 Function value and RMS = -10088.7416973813 0.0002856368 after 27 LBFGS steps Proposed step size: 0.0003012943 New energy: -10088.7416974530 LBFGS step = 0.000301294 Function value and RMS = -10088.7416974530 0.0002185209 after 28 LBFGS steps Proposed step size: 0.0006946250 New energy: -10088.7416976681 LBFGS step = 0.000694625 Function value and RMS = -10088.7416976681 0.0003016623 after 29 LBFGS steps Proposed step size: 0.0003802282 New energy: -10088.7416978022 LBFGS step = 0.000380228 Function value and RMS = -10088.7416978022 0.0002706132 after 30 LBFGS steps Proposed step size: 0.0000100273 New energy: -10088.7416978152 LBFGS step = 0.000010027 Function value and RMS = -10088.7416978152 0.0001833934 after 31 LBFGS steps Proposed step size: 0.0004082144 New energy: -10088.7416980304 LBFGS step = 0.000408214 Function value and RMS = -10088.7416980304 0.0001423430 after 32 LBFGS steps Proposed step size: 0.0004485573 New energy: -10088.7416980630 LBFGS step = 0.000448557 Function value and RMS = -10088.7416980630 0.0001886321 after 33 LBFGS steps Proposed step size: 0.0010320429 New energy: -10088.7416981766 LBFGS step = 0.001032043 Function value and RMS = -10088.7416981766 0.0002744506 after 34 LBFGS steps Proposed step size: 0.0003876280 New energy: -10088.7416983815 LBFGS step = 0.000387628 Function value and RMS = -10088.7416983815 0.0001743496 after 35 LBFGS steps Proposed step size: 0.0001768400 New energy: -10088.7416984839 LBFGS step = 0.000176840 Function value and RMS = -10088.7416984839 0.0001759811 after 36 LBFGS steps Proposed step size: 0.0001940100 New energy: -10088.7416986404 LBFGS step = 0.000194010 Function value and RMS = -10088.7416986404 0.0002310123 after 37 LBFGS steps Proposed step size: 0.0004356523 New energy: -10088.7416986581 LBFGS step = 0.000435652 Function value and RMS = -10088.7416986581 0.0002463000 after 38 LBFGS steps Proposed step size: 0.0002368162 New energy: -10088.7416988602 LBFGS step = 0.000236816 Function value and RMS = -10088.7416988602 0.0001616246 after 39 LBFGS steps Proposed step size: 0.0005076489 New energy: -10088.7416988965 LBFGS step = 0.000507649 Function value and RMS = -10088.7416988965 0.0001750049 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009256282 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001750 Beginning of optimization cycle 97. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.88923 -7.79709 -7.98138 -10088.741702825762 -10088.741702856496 -10088.741698896512 Predicted gradient component = 0.0000153668 Function value and RMS = -7.7970883611 0.0020666639 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1339351272 ,factor on device: 0.1339351272 ,G norm: 0.1339351272 Proposed step size: 0.0133935127 D,D2,D3,E+,E-,E = -7.84453 -7.78997 -7.89909 -10088.741702796891 -10088.741702840663 -10088.741698896512 Predicted gradient component = 0.0000218861 New energy: -7.7899693689 Function increased from -7.7970883611 to -7.7899693689 - reducing step size to 0.0001793862 D,D2,D3,E+,E-,E = -7.85850 -7.79704 -7.91996 -10088.741702801548 -10088.741702849977 -10088.741698896512 Predicted gradient component = 0.0000242144 New energy: -7.7970387645 LBFGS step = 0.000179386 Function value and RMS = -7.7970387645 0.0107222434 after 1 LBFGS steps Eigenvalue % change = 0.000636096 Proposed step size: 0.000149659 D,D2,D3,E+,E-,E = -7.90320 -7.79709 -8.00932 -10088.741702830419 -10088.741702865809 -10088.741698896512 Predicted gradient component = 0.0000176951 New energy: -7.7970903667 LBFGS step = 0.000149659 Function value and RMS = -7.7970903667 0.0001998875 after 2 LBFGS steps Eigenvalue % change = 0.000661814 Diagonal inverse Hessian elements = 0.0002144700 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797090 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797090 0.000000 0.500000 0.000370 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416989077 0.0001750049 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0004062558 New energy: -10088.7416989505 LBFGS step = 0.000406256 Function value and RMS = -10088.7416989505 0.0002123440 after 1 LBFGS steps Proposed step size: 0.0005384055 New energy: -10088.7416991014 LBFGS step = 0.000538405 Function value and RMS = -10088.7416991014 0.0001798189 after 2 LBFGS steps Proposed step size: 0.0007173722 New energy: -10088.7416992448 LBFGS step = 0.000717372 Function value and RMS = -10088.7416992448 0.0003992658 after 3 LBFGS steps Proposed step size: 0.0000251903 New energy: -10088.7416993920 LBFGS step = 0.000025190 Function value and RMS = -10088.7416993920 0.0001694484 after 4 LBFGS steps Proposed step size: 0.0000275922 New energy: -10088.7416994544 LBFGS step = 0.000027592 Function value and RMS = -10088.7416994544 0.0001556346 after 5 LBFGS steps Proposed step size: 0.0002390511 New energy: -10088.7416996015 LBFGS step = 0.000239051 Function value and RMS = -10088.7416996015 0.0001888242 after 6 LBFGS steps Proposed step size: 0.0006151735 New energy: -10088.7416997273 LBFGS step = 0.000615174 Function value and RMS = -10088.7416997273 0.0002884832 after 7 LBFGS steps Proposed step size: 0.0009289696 New energy: -10088.7416998856 LBFGS step = 0.000928970 Function value and RMS = -10088.7416998856 0.0002151695 after 8 LBFGS steps Proposed step size: 0.0002910236 New energy: -10088.7417000001 LBFGS step = 0.000291024 Function value and RMS = -10088.7417000001 0.0001497449 after 9 LBFGS steps Proposed step size: 0.0004153681 New energy: -10088.7417000988 LBFGS step = 0.000415368 Function value and RMS = -10088.7417000988 0.0001930210 after 10 LBFGS steps Proposed step size: 0.0003103214 New energy: -10088.7417001901 LBFGS step = 0.000310321 Function value and RMS = -10088.7417001901 0.0002406551 after 11 LBFGS steps Proposed step size: 0.0004045311 New energy: -10088.7417004146 LBFGS step = 0.000404531 Function value and RMS = -10088.7417004146 0.0001883037 after 12 LBFGS steps Proposed step size: 0.0006007184 New energy: -10088.7417004053 LBFGS step = 0.000600718 Function value and RMS = -10088.7417004053 0.0003725066 after 13 LBFGS steps Proposed step size: 0.0000897209 New energy: -10088.7417006204 LBFGS step = 0.000089721 Function value and RMS = -10088.7417006204 0.0001748103 after 14 LBFGS steps Proposed step size: 0.0001016538 New energy: -10088.7417007275 LBFGS step = 0.000101654 Function value and RMS = -10088.7417007275 0.0001600939 after 15 LBFGS steps Proposed step size: 0.0004072258 New energy: -10088.7417007489 LBFGS step = 0.000407226 Function value and RMS = -10088.7417007489 0.0001931543 after 16 LBFGS steps Proposed step size: 0.0005665964 New energy: -10088.7417009491 LBFGS step = 0.000566596 Function value and RMS = -10088.7417009491 0.0003021236 after 17 LBFGS steps Proposed step size: 0.0007162208 New energy: -10088.7417011149 LBFGS step = 0.000716221 Function value and RMS = -10088.7417011149 0.0001932006 after 18 LBFGS steps Proposed step size: 0.0003413131 New energy: -10088.7417012183 LBFGS step = 0.000341313 Function value and RMS = -10088.7417012183 0.0001589139 after 19 LBFGS steps Proposed step size: 0.0004895079 New energy: -10088.7417013301 LBFGS step = 0.000489508 Function value and RMS = -10088.7417013301 0.0002610207 after 20 LBFGS steps Proposed step size: 0.0002625978 New energy: -10088.7417014381 LBFGS step = 0.000262598 Function value and RMS = -10088.7417014381 0.0002300120 after 21 LBFGS steps Proposed step size: 0.0002351102 New energy: -10088.7417015964 LBFGS step = 0.000235110 Function value and RMS = -10088.7417015964 0.0001998928 after 22 LBFGS steps Proposed step size: 0.0006114932 New energy: -10088.7417017808 LBFGS step = 0.000611493 Function value and RMS = -10088.7417017808 0.0002811760 after 23 LBFGS steps Proposed step size: 0.0004819656 New energy: -10088.7417018991 LBFGS step = 0.000481966 Function value and RMS = -10088.7417018991 0.0002525362 after 24 LBFGS steps Proposed step size: 0.0001599663 New energy: -10088.7417019159 LBFGS step = 0.000159966 Function value and RMS = -10088.7417019159 0.0001871127 after 25 LBFGS steps Proposed step size: 0.0005799345 New energy: -10088.7417021366 LBFGS step = 0.000579934 Function value and RMS = -10088.7417021366 0.0001862754 after 26 LBFGS steps Proposed step size: 0.0003495744 New energy: -10088.7417021701 LBFGS step = 0.000349574 Function value and RMS = -10088.7417021701 0.0002487091 after 27 LBFGS steps Proposed step size: 0.0002800413 New energy: -10088.7417023061 LBFGS step = 0.000280041 Function value and RMS = -10088.7417023061 0.0002083047 after 28 LBFGS steps Proposed step size: 0.0008272403 New energy: -10088.7417024365 LBFGS step = 0.000827240 Function value and RMS = -10088.7417024365 0.0003250699 after 29 LBFGS steps Proposed step size: 0.0003443312 New energy: -10088.7417025594 LBFGS step = 0.000344331 Function value and RMS = -10088.7417025594 0.0002484263 after 30 LBFGS steps Proposed step size: 0.0000722036 New energy: -10088.7417026618 LBFGS step = 0.000072204 Function value and RMS = -10088.7417026618 0.0001676839 after 31 LBFGS steps Proposed step size: 0.0001913093 New energy: -10088.7417028742 LBFGS step = 0.000191309 Function value and RMS = -10088.7417028742 0.0001465329 after 32 LBFGS steps Proposed step size: 0.0004378531 New energy: -10088.7417029347 LBFGS step = 0.000437853 Function value and RMS = -10088.7417029347 0.0002311580 after 33 LBFGS steps Proposed step size: 0.0007543067 New energy: -10088.7417030996 LBFGS step = 0.000754307 Function value and RMS = -10088.7417030996 0.0002005602 after 34 LBFGS steps Proposed step size: 0.0006169755 New energy: -10088.7417032393 LBFGS step = 0.000616976 Function value and RMS = -10088.7417032393 0.0002274079 after 35 LBFGS steps Proposed step size: 0.0005392691 New energy: -10088.7417033073 LBFGS step = 0.000539269 Function value and RMS = -10088.7417033073 0.0001723850 after 36 LBFGS steps Proposed step size: 0.0000335816 New energy: -10088.7417034311 LBFGS step = 0.000033582 Function value and RMS = -10088.7417034311 0.0001624124 after 37 LBFGS steps Proposed step size: 0.0000800043 New energy: -10088.7417035224 LBFGS step = 0.000080004 Function value and RMS = -10088.7417035224 0.0002133782 after 38 LBFGS steps Proposed step size: 0.0003310818 New energy: -10088.7417036397 LBFGS step = 0.000331082 Function value and RMS = -10088.7417036397 0.0002275174 after 39 LBFGS steps Proposed step size: 0.0002426538 New energy: -10088.7417037720 LBFGS step = 0.000242654 Function value and RMS = -10088.7417037720 0.0001543647 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005979319 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001544 Beginning of optimization cycle 98. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.73370 -7.79699 -7.67041 -10088.741707645357 -10088.741707632318 -10088.741703771986 Predicted gradient component = -0.0000065193 Function value and RMS = -7.7969931967 0.0022873087 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1482345447 ,factor on device: 0.1482345447 ,G norm: 0.1482345447 Proposed step size: 0.0148234545 D,D2,D3,E+,E-,E = -7.73277 -7.78641 -7.67913 -10088.741707652807 -10088.741707623936 -10088.741703771986 Predicted gradient component = -0.0000144355 New energy: -7.7864109983 Function increased from -7.7969931967 to -7.7864109983 - reducing step size to 0.0002197348 D,D2,D3,E+,E-,E = -7.72439 -7.79692 -7.65186 -10088.741707623936 -10088.741707644425 -10088.741703771986 Predicted gradient component = 0.0000102445 New energy: -7.7969166986 LBFGS step = 0.000219735 Function value and RMS = -7.7969166986 0.0132825462 after 1 LBFGS steps Eigenvalue % change = 0.000981133 Proposed step size: 0.000186109 D,D2,D3,E+,E-,E = -7.71880 -7.79700 -7.64061 -10088.741707611829 -10088.741707650945 -10088.741703771986 Predicted gradient component = 0.0000195578 New energy: -7.7969957391 LBFGS step = 0.000186109 Function value and RMS = -7.7969957391 0.0002968496 after 2 LBFGS steps Eigenvalue % change = 0.001013730 Proposed step size: 0.000004171 D,D2,D3,E+,E-,E = -7.73463 -7.79700 -7.67227 -10088.741707619280 -10088.741707659326 -10088.741703771986 Predicted gradient component = 0.0000200234 New energy: -7.7969958100 LBFGS step = 0.000004171 Function value and RMS = -7.7969958100 0.0002634902 after 3 LBFGS steps Eigenvalue % change = 0.000000910 Diagonal inverse Hessian elements = 0.0007822385 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.796996 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.796996 -0.000000 0.500000 0.000171 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417037850 0.0001543647 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0006023083 New energy: -10088.7417038595 LBFGS step = 0.000602308 Function value and RMS = -10088.7417038595 0.0001537275 after 1 LBFGS steps Proposed step size: 0.0003873934 New energy: -10088.7417039275 LBFGS step = 0.000387393 Function value and RMS = -10088.7417039275 0.0002097504 after 2 LBFGS steps Proposed step size: 0.0003080655 New energy: -10088.7417039676 LBFGS step = 0.000308066 Function value and RMS = -10088.7417039676 0.0001746844 after 3 LBFGS steps Proposed step size: 0.0005165971 New energy: -10088.7417041548 LBFGS step = 0.000516597 Function value and RMS = -10088.7417041548 0.0003469899 after 4 LBFGS steps Proposed step size: 0.0000244836 New energy: -10088.7417042693 LBFGS step = 0.000024484 Function value and RMS = -10088.7417042693 0.0001570862 after 5 LBFGS steps Proposed step size: 0.0000195254 New energy: -10088.7417043485 LBFGS step = 0.000019525 Function value and RMS = -10088.7417043485 0.0001518547 after 6 LBFGS steps Proposed step size: 0.0003003643 New energy: -10088.7417044407 LBFGS step = 0.000300364 Function value and RMS = -10088.7417044407 0.0001844338 after 7 LBFGS steps Proposed step size: 0.0006604363 New energy: -10088.7417044453 LBFGS step = 0.000660436 Function value and RMS = -10088.7417044453 0.0004892773 after 8 LBFGS steps Proposed step size: 0.0001366326 New energy: -10088.7417045636 LBFGS step = 0.000136633 Function value and RMS = -10088.7417045636 0.0001874733 after 9 LBFGS steps Proposed step size: 0.0002531896 New energy: -10088.7417046884 LBFGS step = 0.000253190 Function value and RMS = -10088.7417046884 0.0001220868 after 10 LBFGS steps Proposed step size: 0.0004119602 New energy: -10088.7417048104 LBFGS step = 0.000411960 Function value and RMS = -10088.7417048104 0.0001692912 after 11 LBFGS steps Proposed step size: 0.0003756871 New energy: -10088.7417048831 LBFGS step = 0.000375687 Function value and RMS = -10088.7417048831 0.0001794783 after 12 LBFGS steps Proposed step size: 0.0010008970 New energy: -10088.7417048784 LBFGS step = 0.001000897 Function value and RMS = -10088.7417048784 0.0006052338 after 13 LBFGS steps Proposed step size: 0.0000588973 New energy: -10088.7417051392 LBFGS step = 0.000058897 Function value and RMS = -10088.7417051392 0.0001549480 after 14 LBFGS steps Proposed step size: 0.0000532521 New energy: -10088.7417051727 LBFGS step = 0.000053252 Function value and RMS = -10088.7417051727 0.0001031580 after 15 LBFGS steps Proposed step size: 0.0001471212 New energy: -10088.7417051941 LBFGS step = 0.000147121 Function value and RMS = -10088.7417051941 0.0001403606 after 16 LBFGS steps Proposed step size: 0.0003012859 New energy: -10088.7417054102 LBFGS step = 0.000301286 Function value and RMS = -10088.7417054102 0.0001749834 after 17 LBFGS steps Proposed step size: 0.0011588018 New energy: -10088.7417053124 LBFGS step = 0.001158802 Function value and RMS = -10088.7417053124 0.0006677182 after 18 LBFGS steps Proposed step size: 0.0001323787 New energy: -10088.7417056551 LBFGS step = 0.000132379 Function value and RMS = -10088.7417056551 0.0001406270 after 19 LBFGS steps Proposed step size: 0.0000491989 New energy: -10088.7417057138 LBFGS step = 0.000049199 Function value and RMS = -10088.7417057138 0.0001148992 after 20 LBFGS steps Proposed step size: 0.0003116338 New energy: -10088.7417058647 LBFGS step = 0.000311634 Function value and RMS = -10088.7417058647 0.0001504210 after 21 LBFGS steps Proposed step size: 0.0004448238 New energy: -10088.7417057985 LBFGS step = 0.000444824 Function value and RMS = -10088.7417057985 0.0003407569 after 22 LBFGS steps Proposed step size: 0.0002561399 New energy: -10088.7417059718 LBFGS step = 0.000256140 Function value and RMS = -10088.7417059718 0.0001705301 after 23 LBFGS steps Proposed step size: 0.0001956137 New energy: -10088.7417060388 LBFGS step = 0.000195614 Function value and RMS = -10088.7417060388 0.0001269728 after 24 LBFGS steps Proposed step size: 0.0001901015 New energy: -10088.7417061646 LBFGS step = 0.000190101 Function value and RMS = -10088.7417061646 0.0001433442 after 25 LBFGS steps Proposed step size: 0.0004042228 New energy: -10088.7417061804 LBFGS step = 0.000404223 Function value and RMS = -10088.7417061804 0.0002615990 after 26 LBFGS steps Proposed step size: 0.0003514213 New energy: -10088.7417062633 LBFGS step = 0.000351421 Function value and RMS = -10088.7417062633 0.0001585952 after 27 LBFGS steps Proposed step size: 0.0001927642 New energy: -10088.7417064393 LBFGS step = 0.000192764 Function value and RMS = -10088.7417064393 0.0001275810 after 28 LBFGS steps Proposed step size: 0.0003453699 New energy: -10088.7417065063 LBFGS step = 0.000345370 Function value and RMS = -10088.7417065063 0.0002156359 after 29 LBFGS steps Proposed step size: 0.0002484983 New energy: -10088.7417065110 LBFGS step = 0.000248498 Function value and RMS = -10088.7417065110 0.0001779473 after 30 LBFGS steps Proposed step size: 0.0001605342 New energy: -10088.7417066330 LBFGS step = 0.000160534 Function value and RMS = -10088.7417066330 0.0001525450 after 31 LBFGS steps Proposed step size: 0.0004730699 New energy: -10088.7417067606 LBFGS step = 0.000473070 Function value and RMS = -10088.7417067606 0.0002346385 after 32 LBFGS steps Proposed step size: 0.0003281728 New energy: -10088.7417067848 LBFGS step = 0.000328173 Function value and RMS = -10088.7417067848 0.0002389833 after 33 LBFGS steps Proposed step size: 0.0000142127 New energy: -10088.7417068537 LBFGS step = 0.000014213 Function value and RMS = -10088.7417068537 0.0001530158 after 34 LBFGS steps Proposed step size: 0.0002566694 New energy: -10088.7417069636 LBFGS step = 0.000256669 Function value and RMS = -10088.7417069636 0.0001318265 after 35 LBFGS steps Proposed step size: 0.0002669360 New energy: -10088.7417070651 LBFGS step = 0.000266936 Function value and RMS = -10088.7417070651 0.0001506584 after 36 LBFGS steps Proposed step size: 0.0008553804 New energy: -10088.7417070260 LBFGS step = 0.000855380 Function value and RMS = -10088.7417070260 0.0005032063 after 37 LBFGS steps Proposed step size: 0.0001163543 New energy: -10088.7417072523 LBFGS step = 0.000116354 Function value and RMS = -10088.7417072523 0.0001374245 after 38 LBFGS steps Proposed step size: 0.0000364035 New energy: -10088.7417072691 LBFGS step = 0.000036404 Function value and RMS = -10088.7417072691 0.0001120173 after 39 LBFGS steps Proposed step size: 0.0002382606 New energy: -10088.7417073846 LBFGS step = 0.000238261 Function value and RMS = -10088.7417073846 0.0001465776 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0016689750 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001466 Beginning of optimization cycle 99. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77654 -7.79706 -7.75603 -10088.741711294279 -10088.741711251438 -10088.741707384586 Predicted gradient component = -0.0000214204 Function value and RMS = -7.7970608491 0.0005664556 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0367105165 ,factor on device: 0.0367105165 ,G norm: 0.0367105165 Proposed step size: 0.0036710516 D,D2,D3,E+,E-,E = -7.80821 -7.79703 -7.81938 -10088.741711292416 -10088.741711284965 -10088.741707384586 Predicted gradient component = -0.0000037253 New energy: -7.7970337258 LBFGS step = 0.000134766 Function value and RMS = -7.7970337258 0.0078063244 after 1 LBFGS steps Eigenvalue % change = 0.000347867 Proposed step size: 0.000122173 D,D2,D3,E+,E-,E = -7.81659 -7.79706 -7.83612 -10088.741711276583 -10088.741711309180 -10088.741707384586 Predicted gradient component = 0.0000162981 New energy: -7.7970610986 LBFGS step = 0.000122173 Function value and RMS = -7.7970610986 0.0002619661 after 2 LBFGS steps Eigenvalue % change = 0.000351067 Diagonal inverse Hessian elements = 0.0002203628 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797061 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.797061 -0.000000 0.500000 0.000047 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417074004 0.0001465776 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0004503639 New energy: -10088.7417074563 LBFGS step = 0.000450364 Function value and RMS = -10088.7417074563 0.0003291856 after 1 LBFGS steps Proposed step size: 0.0002452633 New energy: -10088.7417075234 LBFGS step = 0.000245263 Function value and RMS = -10088.7417075234 0.0001595519 after 2 LBFGS steps Proposed step size: 0.0002769274 New energy: -10088.7417075867 LBFGS step = 0.000276927 Function value and RMS = -10088.7417075867 0.0001170629 after 3 LBFGS steps Proposed step size: 0.0002592808 New energy: -10088.7417076221 LBFGS step = 0.000259281 Function value and RMS = -10088.7417076221 0.0001405491 after 4 LBFGS steps Proposed step size: 0.0004856460 New energy: -10088.7417077497 LBFGS step = 0.000485646 Function value and RMS = -10088.7417077497 0.0002852802 after 5 LBFGS steps Proposed step size: 0.0003818321 New energy: -10088.7417078810 LBFGS step = 0.000381832 Function value and RMS = -10088.7417078810 0.0001506202 after 6 LBFGS steps Proposed step size: 0.0001224430 New energy: -10088.7417079555 LBFGS step = 0.000122443 Function value and RMS = -10088.7417079555 0.0001183579 after 7 LBFGS steps Proposed step size: 0.0002102057 New energy: -10088.7417080188 LBFGS step = 0.000210206 Function value and RMS = -10088.7417080188 0.0001825518 after 8 LBFGS steps Proposed step size: 0.0002811130 New energy: -10088.7417081455 LBFGS step = 0.000281113 Function value and RMS = -10088.7417081455 0.0002157817 after 9 LBFGS steps Proposed step size: 0.0001512814 New energy: -10088.7417081706 LBFGS step = 0.000151281 Function value and RMS = -10088.7417081706 0.0001484673 after 10 LBFGS steps Proposed step size: 0.0004849608 New energy: -10088.7417083485 LBFGS step = 0.000484961 Function value and RMS = -10088.7417083485 0.0001522195 after 11 LBFGS steps Proposed step size: 0.0002886389 New energy: -10088.7417083904 LBFGS step = 0.000288639 Function value and RMS = -10088.7417083904 0.0002213918 after 12 LBFGS steps Proposed step size: 0.0001897498 New energy: -10088.7417084072 LBFGS step = 0.000189750 Function value and RMS = -10088.7417084072 0.0001833757 after 13 LBFGS steps Proposed step size: 0.0007160641 New energy: -10088.7417085767 LBFGS step = 0.000716064 Function value and RMS = -10088.7417085767 0.0002742204 after 14 LBFGS steps Proposed step size: 0.0003336080 New energy: -10088.7417087695 LBFGS step = 0.000333608 Function value and RMS = -10088.7417087695 0.0002719334 after 15 LBFGS steps Proposed step size: 0.0001358720 New energy: -10088.7417087676 LBFGS step = 0.000135872 Function value and RMS = -10088.7417087676 0.0001330697 after 16 LBFGS steps Proposed step size: 0.0000187084 New energy: -10088.7417088589 LBFGS step = 0.000018708 Function value and RMS = -10088.7417088589 0.0001019864 after 17 LBFGS steps Proposed step size: 0.0002388067 New energy: -10088.7417088533 LBFGS step = 0.000238807 Function value and RMS = -10088.7417088533 0.0001519114 after 18 LBFGS steps Proposed step size: 0.0003972551 New energy: -10088.7417090517 LBFGS step = 0.000397255 Function value and RMS = -10088.7417090517 0.0001669981 after 19 LBFGS steps Proposed step size: 0.0011468335 New energy: -10088.7417087285 LBFGS step = 0.001146834 Function value and RMS = -10088.7417087285 0.0008301200 after 20 LBFGS steps Proposed step size: 0.0002629657 New energy: -10088.7417091522 LBFGS step = 0.000262966 Function value and RMS = -10088.7417091522 0.0001339995 after 21 LBFGS steps Proposed step size: 0.0000334112 New energy: -10088.7417091699 LBFGS step = 0.000033411 Function value and RMS = -10088.7417091699 0.0000979091 after 22 LBFGS steps Proposed step size: 0.0002361726 New energy: -10088.7417092491 LBFGS step = 0.000236173 Function value and RMS = -10088.7417092491 0.0001228369 after 23 LBFGS steps Proposed step size: 0.0002735440 New energy: -10088.7417093571 LBFGS step = 0.000273544 Function value and RMS = -10088.7417093571 0.0001669196 after 24 LBFGS steps Proposed step size: 0.0006585888 New energy: -10088.7417093907 LBFGS step = 0.000658589 Function value and RMS = -10088.7417093907 0.0002321494 after 25 LBFGS steps Proposed step size: 0.0000128776 New energy: -10088.7417094512 LBFGS step = 0.000012878 Function value and RMS = -10088.7417094512 0.0001148605 after 26 LBFGS steps Proposed step size: 0.0000303244 New energy: -10088.7417095052 LBFGS step = 0.000030324 Function value and RMS = -10088.7417095052 0.0001327817 after 27 LBFGS steps Proposed step size: 0.0001900711 New energy: -10088.7417095741 LBFGS step = 0.000190071 Function value and RMS = -10088.7417095741 0.0001712941 after 28 LBFGS steps Proposed step size: 0.0005456053 New energy: -10088.7417096645 LBFGS step = 0.000545605 Function value and RMS = -10088.7417096645 0.0003617618 after 29 LBFGS steps Proposed step size: 0.0001126257 New energy: -10088.7417098442 LBFGS step = 0.000112626 Function value and RMS = -10088.7417098442 0.0001249635 after 30 LBFGS steps Proposed step size: 0.0001520993 New energy: -10088.7417098284 LBFGS step = 0.000152099 Function value and RMS = -10088.7417098284 0.0001126770 after 31 LBFGS steps Proposed step size: 0.0002566922 New energy: -10088.7417099616 LBFGS step = 0.000256692 Function value and RMS = -10088.7417099616 0.0001396834 after 32 LBFGS steps Proposed step size: 0.0004156144 New energy: -10088.7417099541 LBFGS step = 0.000415614 Function value and RMS = -10088.7417099541 0.0001954317 after 33 LBFGS steps Proposed step size: 0.0006370304 New energy: -10088.7417100184 LBFGS step = 0.000637030 Function value and RMS = -10088.7417100184 0.0002854784 after 34 LBFGS steps Proposed step size: 0.0001286180 New energy: -10088.7417101422 LBFGS step = 0.000128618 Function value and RMS = -10088.7417101422 0.0001097294 after 35 LBFGS steps Proposed step size: 0.0000518478 New energy: -10088.7417101301 LBFGS step = 0.000051848 Function value and RMS = -10088.7417101301 0.0001166002 after 36 LBFGS steps Proposed step size: 0.0000945312 New energy: -10088.7417102903 LBFGS step = 0.000094531 Function value and RMS = -10088.7417102903 0.0001518487 after 37 LBFGS steps Proposed step size: 0.0003730308 New energy: -10088.7417102903 LBFGS step = 0.000373031 Function value and RMS = -10088.7417102903 0.0003123115 after 38 LBFGS steps Proposed step size: 0.0003326751 New energy: -10088.7417104319 LBFGS step = 0.000332675 Function value and RMS = -10088.7417104319 0.0001415454 after 39 LBFGS steps Proposed step size: 0.0002756339 New energy: -10088.7417104328 LBFGS step = 0.000275634 Function value and RMS = -10088.7417104328 0.0001121513 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006324836 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001122 Beginning of optimization cycle 100. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.79890 -7.79706 -7.80073 -10088.741714344360 -10088.741714320146 -10088.741710432805 Predicted gradient component = -0.0000121072 Function value and RMS = -7.7970576967 0.0006511204 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0421974269 ,factor on device: 0.0421974269 ,G norm: 0.0421974269 Proposed step size: 0.0042197427 D,D2,D3,E+,E-,E = -7.80448 -7.79700 -7.81196 -10088.741714350879 -10088.741714319214 -10088.741710432805 Predicted gradient component = -0.0000158325 New energy: -7.7970023244 LBFGS step = 0.000178062 Function value and RMS = -7.7970023244 0.0110978183 after 1 LBFGS steps Eigenvalue % change = 0.000710173 Proposed step size: 0.000166056 D,D2,D3,E+,E-,E = -7.78399 -7.79706 -7.77093 -10088.741714324802 -10088.741714324802 -10088.741710432805 Predicted gradient component = 0.0000000000 New energy: -7.7970579676 LBFGS step = 0.000166056 Function value and RMS = -7.7970579676 0.0002252699 after 2 LBFGS steps Eigenvalue % change = 0.000713643 Diagonal inverse Hessian elements = 0.0002182209 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797058 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.797058 -0.000000 0.500000 0.000940 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417104440 0.0001121513 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0003580339 New energy: -10088.7417105632 LBFGS step = 0.000358034 Function value and RMS = -10088.7417105632 0.0001484365 after 1 LBFGS steps Proposed step size: 0.0003924312 New energy: -10088.7417105827 LBFGS step = 0.000392431 Function value and RMS = -10088.7417105827 0.0002108767 after 2 LBFGS steps Proposed step size: 0.0004056048 New energy: -10088.7417106815 LBFGS step = 0.000405605 Function value and RMS = -10088.7417106815 0.0001655102 after 3 LBFGS steps Proposed step size: 0.0000792028 New energy: -10088.7417107420 LBFGS step = 0.000079203 Function value and RMS = -10088.7417107420 0.0001203778 after 4 LBFGS steps Proposed step size: 0.0000855124 New energy: -10088.7417108519 LBFGS step = 0.000085512 Function value and RMS = -10088.7417108519 0.0001926077 after 5 LBFGS steps Proposed step size: 0.0001084012 New energy: -10088.7417108919 LBFGS step = 0.000108401 Function value and RMS = -10088.7417108919 0.0001736703 after 6 LBFGS steps Proposed step size: 0.0002368722 New energy: -10088.7417109562 LBFGS step = 0.000236872 Function value and RMS = -10088.7417109562 0.0001506210 after 7 LBFGS steps Proposed step size: 0.0006308630 New energy: -10088.7417110587 LBFGS step = 0.000630863 Function value and RMS = -10088.7417110587 0.0002181252 after 8 LBFGS steps Proposed step size: 0.0004257809 New energy: -10088.7417110866 LBFGS step = 0.000425781 Function value and RMS = -10088.7417110866 0.0002130806 after 9 LBFGS steps Proposed step size: 0.0000339311 New energy: -10088.7417111080 LBFGS step = 0.000033931 Function value and RMS = -10088.7417111080 0.0001327176 after 10 LBFGS steps Proposed step size: 0.0000604552 New energy: -10088.7417111611 LBFGS step = 0.000060455 Function value and RMS = -10088.7417111611 0.0001124717 after 11 LBFGS steps Proposed step size: 0.0001459064 New energy: -10088.7417112030 LBFGS step = 0.000145906 Function value and RMS = -10088.7417112030 0.0001355275 after 12 LBFGS steps Proposed step size: 0.0004264425 New energy: -10088.7417113641 LBFGS step = 0.000426442 Function value and RMS = -10088.7417113641 0.0003754927 after 13 LBFGS steps Proposed step size: 0.0001596542 New energy: -10088.7417114396 LBFGS step = 0.000159654 Function value and RMS = -10088.7417114396 0.0001270088 after 14 LBFGS steps Proposed step size: 0.0001172300 New energy: -10088.7417114498 LBFGS step = 0.000117230 Function value and RMS = -10088.7417114498 0.0000990195 after 15 LBFGS steps Proposed step size: 0.0002446163 New energy: -10088.7417115299 LBFGS step = 0.000244616 Function value and RMS = -10088.7417115299 0.0001301522 after 16 LBFGS steps Proposed step size: 0.0003037312 New energy: -10088.7417115839 LBFGS step = 0.000303731 Function value and RMS = -10088.7417115839 0.0001636394 after 17 LBFGS steps Proposed step size: 0.0005567544 New energy: -10088.7417116845 LBFGS step = 0.000556754 Function value and RMS = -10088.7417116845 0.0002756905 after 18 LBFGS steps Proposed step size: 0.0000493688 New energy: -10088.7417117693 LBFGS step = 0.000049369 Function value and RMS = -10088.7417117693 0.0001013349 after 19 LBFGS steps Proposed step size: 0.0000263202 New energy: -10088.7417117301 LBFGS step = 0.000026320 Function value and RMS = -10088.7417117301 0.0001055011 after 20 LBFGS steps Proposed step size: 0.0000922026 New energy: -10088.7417118000 LBFGS step = 0.000092203 Function value and RMS = -10088.7417118000 0.0001285783 after 21 LBFGS steps Proposed step size: 0.0003870583 New energy: -10088.7417117972 LBFGS step = 0.000387058 Function value and RMS = -10088.7417117972 0.0003600265 after 22 LBFGS steps Proposed step size: 0.0001087724 New energy: -10088.7417118791 LBFGS step = 0.000108772 Function value and RMS = -10088.7417118791 0.0001205893 after 23 LBFGS steps Proposed step size: 0.0001399250 New energy: -10088.7417120421 LBFGS step = 0.000139925 Function value and RMS = -10088.7417120421 0.0000876300 after 24 LBFGS steps Proposed step size: 0.0002420402 New energy: -10088.7417119462 LBFGS step = 0.000242040 Function value and RMS = -10088.7417119462 0.0001121713 after 25 LBFGS steps Proposed step size: 0.0002605463 New energy: -10088.7417120067 LBFGS step = 0.000260546 Function value and RMS = -10088.7417120067 0.0001301509 after 26 LBFGS steps Proposed step size: 0.0006389571 New energy: -10088.7417119965 LBFGS step = 0.000638957 Function value and RMS = -10088.7417119965 0.0004451551 after 27 LBFGS steps Proposed step size: 0.0001728375 New energy: -10088.7417121492 LBFGS step = 0.000172837 Function value and RMS = -10088.7417121492 0.0001022307 after 28 LBFGS steps Proposed step size: 0.0000576905 New energy: -10088.7417121474 LBFGS step = 0.000057690 Function value and RMS = -10088.7417121474 0.0000821721 after 29 LBFGS steps Proposed step size: 0.0000422601 New energy: -10088.7417123085 LBFGS step = 0.000042260 Function value and RMS = -10088.7417123085 0.0001112138 after 30 LBFGS steps Proposed step size: 0.0002043908 New energy: -10088.7417122852 LBFGS step = 0.000204391 Function value and RMS = -10088.7417122852 0.0001506627 after 31 LBFGS steps Proposed step size: 0.0005305242 New energy: -10088.7417123402 LBFGS step = 0.000530524 Function value and RMS = -10088.7417123402 0.0002333856 after 32 LBFGS steps Proposed step size: 0.0001073440 New energy: -10088.7417123392 LBFGS step = 0.000107344 Function value and RMS = -10088.7417123392 0.0000988998 after 33 LBFGS steps Proposed step size: 0.0001427924 New energy: -10088.7417123998 LBFGS step = 0.000142792 Function value and RMS = -10088.7417123998 0.0001108116 after 34 LBFGS steps Proposed step size: 0.0001919406 New energy: -10088.7417124417 LBFGS step = 0.000191941 Function value and RMS = -10088.7417124417 0.0001361764 after 35 LBFGS steps Proposed step size: 0.0003681883 New energy: -10088.7417124743 LBFGS step = 0.000368188 Function value and RMS = -10088.7417124743 0.0003135638 after 36 LBFGS steps Proposed step size: 0.0001461936 New energy: -10088.7417126317 LBFGS step = 0.000146194 Function value and RMS = -10088.7417126317 0.0001171115 after 37 LBFGS steps Proposed step size: 0.0000367128 New energy: -10088.7417125469 LBFGS step = 0.000036713 Function value and RMS = -10088.7417125469 0.0000898622 after 38 LBFGS steps Proposed step size: 0.0000981901 New energy: -10088.7417127145 LBFGS step = 0.000098190 Function value and RMS = -10088.7417127145 0.0001167981 after 39 LBFGS steps Proposed step size: 0.0002111720 New energy: -10088.7417127378 LBFGS step = 0.000211172 Function value and RMS = -10088.7417127378 0.0001385199 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0012021628 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001385 Beginning of optimization cycle 101. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.79517 -7.79705 -7.79329 -10088.741716646589 -10088.741716624238 -10088.741712737828 Predicted gradient component = -0.0000111759 Function value and RMS = -7.7970521124 0.0008761213 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0567791507 ,factor on device: 0.0567791507 ,G norm: 0.0567791507 Proposed step size: 0.0056779151 D,D2,D3,E+,E-,E = -7.81287 -7.79684 -7.82889 -10088.741716671735 -10088.741716616787 -10088.741712737828 Predicted gradient component = -0.0000274740 New energy: -7.7968425224 LBFGS step = 0.000322387 Function value and RMS = -7.7968425224 0.0215674461 after 1 LBFGS steps Eigenvalue % change = 0.002688140 Proposed step size: 0.000308764 D,D2,D3,E+,E-,E = -7.77934 -7.79705 -7.76162 -10088.741716625169 -10088.741716629826 -10088.741712737828 Predicted gradient component = 0.0000023283 New energy: -7.7970525051 LBFGS step = 0.000308764 Function value and RMS = -7.7970525051 0.0001820880 after 2 LBFGS steps Eigenvalue % change = 0.002693104 Proposed step size: 0.000002606 D,D2,D3,E+,E-,E = -7.79238 -7.79705 -7.78770 -10088.741716649383 -10088.741716618650 -10088.741712737828 Predicted gradient component = -0.0000153668 New energy: -7.7970525524 LBFGS step = 0.000002606 Function value and RMS = -7.7970525524 0.0001702854 after 3 LBFGS steps Eigenvalue % change = 0.000000606 Diagonal inverse Hessian elements = 0.0013066161 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.797053 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.797053 -0.000000 0.500000 0.002377 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417127276 0.0001385199 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0005064259 New energy: -10088.7417126577 LBFGS step = 0.000506426 Function value and RMS = -10088.7417126577 0.0002844206 after 1 LBFGS steps Proposed step size: 0.0000150803 New energy: -10088.7417128310 LBFGS step = 0.000015080 Function value and RMS = -10088.7417128310 0.0000949367 after 2 LBFGS steps Proposed step size: 0.0000467421 New energy: -10088.7417128040 LBFGS step = 0.000046742 Function value and RMS = -10088.7417128040 0.0000953689 after 3 LBFGS steps Proposed step size: 0.0001368816 New energy: -10088.7417128896 LBFGS step = 0.000136882 Function value and RMS = -10088.7417128896 0.0001212758 after 4 LBFGS steps Proposed step size: 0.0002710432 New energy: -10088.7417128673 LBFGS step = 0.000271043 Function value and RMS = -10088.7417128673 0.0001884920 after 5 LBFGS steps Proposed step size: 0.0003667963 New energy: -10088.7417129856 LBFGS step = 0.000366796 Function value and RMS = -10088.7417129856 0.0001415321 after 6 LBFGS steps Proposed step size: 0.0000353678 New energy: -10088.7417130321 LBFGS step = 0.000035368 Function value and RMS = -10088.7417130321 0.0000848596 after 7 LBFGS steps Proposed step size: 0.0000834811 New energy: -10088.7417130591 LBFGS step = 0.000083481 Function value and RMS = -10088.7417130591 0.0001110576 after 8 LBFGS steps Proposed step size: 0.0001226745 New energy: -10088.7417130843 LBFGS step = 0.000122674 Function value and RMS = -10088.7417130843 0.0001440899 after 9 LBFGS steps Proposed step size: 0.0002150261 New energy: -10088.7417131634 LBFGS step = 0.000215026 Function value and RMS = -10088.7417131634 0.0001082233 after 10 LBFGS steps Proposed step size: 0.0002493919 New energy: -10088.7417132165 LBFGS step = 0.000249392 Function value and RMS = -10088.7417132165 0.0001630649 after 11 LBFGS steps Proposed step size: 0.0001612737 New energy: -10088.7417131895 LBFGS step = 0.000161274 Function value and RMS = -10088.7417131895 0.0001074015 after 12 LBFGS steps Proposed step size: 0.0000613528 New energy: -10088.7417132203 LBFGS step = 0.000061353 Function value and RMS = -10088.7417132203 0.0001048889 after 13 LBFGS steps Proposed step size: 0.0001813685 New energy: -10088.7417133451 LBFGS step = 0.000181369 Function value and RMS = -10088.7417133451 0.0001814711 after 14 LBFGS steps Proposed step size: 0.0001710689 New energy: -10088.7417133655 LBFGS step = 0.000171069 Function value and RMS = -10088.7417133655 0.0001238297 after 15 LBFGS steps Proposed step size: 0.0000398730 New energy: -10088.7417133683 LBFGS step = 0.000039873 Function value and RMS = -10088.7417133683 0.0000923613 after 16 LBFGS steps Proposed step size: 0.0001658088 New energy: -10088.7417134065 LBFGS step = 0.000165809 Function value and RMS = -10088.7417134065 0.0001082492 after 17 LBFGS steps Proposed step size: 0.0001982218 New energy: -10088.7417134289 LBFGS step = 0.000198222 Function value and RMS = -10088.7417134289 0.0001874092 after 18 LBFGS steps Proposed step size: 0.0000573546 New energy: -10088.7417135444 LBFGS step = 0.000057355 Function value and RMS = -10088.7417135444 0.0001143533 after 19 LBFGS steps Proposed step size: 0.0001688482 New energy: -10088.7417135639 LBFGS step = 0.000168848 Function value and RMS = -10088.7417135639 0.0000926630 after 20 LBFGS steps Proposed step size: 0.0001027854 New energy: -10088.7417135583 LBFGS step = 0.000102785 Function value and RMS = -10088.7417135583 0.0001044287 after 21 LBFGS steps Proposed step size: 0.0003849491 New energy: -10088.7417136291 LBFGS step = 0.000384949 Function value and RMS = -10088.7417136291 0.0002945000 after 22 LBFGS steps Proposed step size: 0.0000609674 New energy: -10088.7417137055 LBFGS step = 0.000060967 Function value and RMS = -10088.7417137055 0.0000946805 after 23 LBFGS steps Proposed step size: 0.0000095888 New energy: -10088.7417136738 LBFGS step = 0.000009589 Function value and RMS = -10088.7417136738 0.0000850713 after 24 LBFGS steps Proposed step size: 0.0000869502 New energy: -10088.7417137325 LBFGS step = 0.000086950 Function value and RMS = -10088.7417137325 0.0001088228 after 25 LBFGS steps Proposed step size: 0.0002281127 New energy: -10088.7417137949 LBFGS step = 0.000228113 Function value and RMS = -10088.7417137949 0.0002120653 after 26 LBFGS steps Proposed step size: 0.0002039651 New energy: -10088.7417138629 LBFGS step = 0.000203965 Function value and RMS = -10088.7417138629 0.0001155991 after 27 LBFGS steps Proposed step size: 0.0001919895 New energy: -10088.7417138666 LBFGS step = 0.000191989 Function value and RMS = -10088.7417138666 0.0000882774 after 28 LBFGS steps Proposed step size: 0.0002115663 New energy: -10088.7417139243 LBFGS step = 0.000211566 Function value and RMS = -10088.7417139243 0.0001155305 after 29 LBFGS steps Proposed step size: 0.0002479495 New energy: -10088.7417140370 LBFGS step = 0.000247950 Function value and RMS = -10088.7417140370 0.0002032472 after 30 LBFGS steps Proposed step size: 0.0000521456 New energy: -10088.7417139644 LBFGS step = 0.000052146 Function value and RMS = -10088.7417139644 0.0001068752 after 31 LBFGS steps Proposed step size: 0.0000473204 New energy: -10088.7417140324 LBFGS step = 0.000047320 Function value and RMS = -10088.7417140324 0.0000889106 after 32 LBFGS steps Proposed step size: 0.0000760439 New energy: -10088.7417140445 LBFGS step = 0.000076044 Function value and RMS = -10088.7417140445 0.0001052501 after 33 LBFGS steps Proposed step size: 0.0002465721 New energy: -10088.7417140920 LBFGS step = 0.000246572 Function value and RMS = -10088.7417140920 0.0002252113 after 34 LBFGS steps Proposed step size: 0.0001131309 New energy: -10088.7417141339 LBFGS step = 0.000113131 Function value and RMS = -10088.7417141339 0.0000951990 after 35 LBFGS steps Proposed step size: 0.0000887427 New energy: -10088.7417141935 LBFGS step = 0.000088743 Function value and RMS = -10088.7417141935 0.0000822727 after 36 LBFGS steps Proposed step size: 0.0001299801 New energy: -10088.7417142140 LBFGS step = 0.000129980 Function value and RMS = -10088.7417142140 0.0000975635 after 37 LBFGS steps Proposed step size: 0.0001875959 New energy: -10088.7417142540 LBFGS step = 0.000187596 Function value and RMS = -10088.7417142540 0.0001789922 after 38 LBFGS steps Proposed step size: 0.0001446696 New energy: -10088.7417142428 LBFGS step = 0.000144670 Function value and RMS = -10088.7417142428 0.0000939715 after 39 LBFGS steps Proposed step size: 0.0000593050 New energy: -10088.7417143257 LBFGS step = 0.000059305 Function value and RMS = -10088.7417143257 0.0000773838 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008494474 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000774 Beginning of optimization cycle 102. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.75326 -7.79690 -7.70962 -10088.741718168370 -10088.741718236357 -10088.741714325733 Predicted gradient component = 0.0000339933 Function value and RMS = -7.7969048019 0.0002170143 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0140641331 ,factor on device: 0.0140641331 ,G norm: 0.0140641331 Proposed step size: 0.0014064133 D,D2,D3,E+,E-,E = -7.75699 -7.79690 -7.71707 -10088.741718163714 -10088.741718244739 -10088.741714325733 Predicted gradient component = 0.0000405125 New energy: -7.7969049156 LBFGS step = 0.000019780 Function value and RMS = -7.7969049156 0.0004323250 after 1 LBFGS steps Eigenvalue % change = 0.000001459 Proposed step size: 0.000008923 D,D2,D3,E+,E-,E = -7.76164 -7.79691 -7.72638 -10088.741718184203 -10088.741718228906 -10088.741714325733 Predicted gradient component = 0.0000223517 New energy: -7.7969050327 LBFGS step = 0.000008923 Function value and RMS = -7.7969050327 0.0001990727 after 2 LBFGS steps Eigenvalue % change = 0.000001501 Diagonal inverse Hessian elements = 0.0002618920 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.796905 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.796905 0.000000 0.500000 0.000044 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417143416 0.0000773838 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000940821 New energy: -10088.7417142950 LBFGS step = 0.000094082 Function value and RMS = -10088.7417142950 0.0001064091 after 1 LBFGS steps Proposed step size: 0.0001839581 New energy: -10088.7417143350 LBFGS step = 0.000183958 Function value and RMS = -10088.7417143350 0.0002054595 after 2 LBFGS steps Proposed step size: 0.0000594305 New energy: -10088.7417144449 LBFGS step = 0.000059430 Function value and RMS = -10088.7417144449 0.0001045433 after 3 LBFGS steps Proposed step size: 0.0001177470 New energy: -10088.7417143974 LBFGS step = 0.000117747 Function value and RMS = -10088.7417143974 0.0000841217 after 4 LBFGS steps Proposed step size: 0.0001192368 New energy: -10088.7417144803 LBFGS step = 0.000119237 Function value and RMS = -10088.7417144803 0.0000986185 after 5 LBFGS steps Proposed step size: 0.0002250968 New energy: -10088.7417145008 LBFGS step = 0.000225097 Function value and RMS = -10088.7417145008 0.0001417014 after 6 LBFGS steps Proposed step size: 0.0003428972 New energy: -10088.7417145669 LBFGS step = 0.000342897 Function value and RMS = -10088.7417145669 0.0001851050 after 7 LBFGS steps Proposed step size: 0.0000405227 New energy: -10088.7417146536 LBFGS step = 0.000040523 Function value and RMS = -10088.7417146536 0.0000823105 after 8 LBFGS steps Proposed step size: 0.0000146334 New energy: -10088.7417145697 LBFGS step = 0.000014633 Function value and RMS = -10088.7417145697 0.0000887168 after 9 LBFGS steps Proposed step size: 0.0000763090 New energy: -10088.7417146694 LBFGS step = 0.000076309 Function value and RMS = -10088.7417146694 0.0001090188 after 10 LBFGS steps Proposed step size: 0.0002746672 New energy: -10088.7417147132 LBFGS step = 0.000274667 Function value and RMS = -10088.7417147132 0.0002694565 after 11 LBFGS steps Proposed step size: 0.0001477986 New energy: -10088.7417146880 LBFGS step = 0.000147799 Function value and RMS = -10088.7417146880 0.0000973761 after 12 LBFGS steps Proposed step size: 0.0001086267 New energy: -10088.7417147597 LBFGS step = 0.000108627 Function value and RMS = -10088.7417147597 0.0000782096 after 13 LBFGS steps Proposed step size: 0.0001751158 New energy: -10088.7417148035 LBFGS step = 0.000175116 Function value and RMS = -10088.7417148035 0.0000980388 after 14 LBFGS steps Proposed step size: 0.0002045984 New energy: -10088.7417148501 LBFGS step = 0.000204598 Function value and RMS = -10088.7417148501 0.0001284468 after 15 LBFGS steps Proposed step size: 0.0003193762 New energy: -10088.7417148193 LBFGS step = 0.000319376 Function value and RMS = -10088.7417148193 0.0001821840 after 16 LBFGS steps Proposed step size: 0.0000566438 New energy: -10088.7417148836 LBFGS step = 0.000056644 Function value and RMS = -10088.7417148836 0.0000738896 after 17 LBFGS steps Proposed step size: 0.0000378955 New energy: -10088.7417149674 LBFGS step = 0.000037895 Function value and RMS = -10088.7417149674 0.0000821849 after 18 LBFGS steps Proposed step size: 0.0000419593 New energy: -10088.7417149525 LBFGS step = 0.000041959 Function value and RMS = -10088.7417149525 0.0001032993 after 19 LBFGS steps Proposed step size: 0.0001981390 New energy: -10088.7417149916 LBFGS step = 0.000198139 Function value and RMS = -10088.7417149916 0.0002127655 after 20 LBFGS steps Proposed step size: 0.0001713207 New energy: -10088.7417150475 LBFGS step = 0.000171321 Function value and RMS = -10088.7417150475 0.0000914628 after 21 LBFGS steps Proposed step size: 0.0001216290 New energy: -10088.7417149963 LBFGS step = 0.000121629 Function value and RMS = -10088.7417149963 0.0000723286 after 22 LBFGS steps Proposed step size: 0.0001808037 New energy: -10088.7417150252 LBFGS step = 0.000180804 Function value and RMS = -10088.7417150252 0.0000959763 after 23 LBFGS steps Proposed step size: 0.0001741156 New energy: -10088.7417151239 LBFGS step = 0.000174116 Function value and RMS = -10088.7417151239 0.0001417448 after 24 LBFGS steps Proposed step size: 0.0001798976 New energy: -10088.7417151192 LBFGS step = 0.000179898 Function value and RMS = -10088.7417151192 0.0001125358 after 25 LBFGS steps Proposed step size: 0.0000656664 New energy: -10088.7417152012 LBFGS step = 0.000065666 Function value and RMS = -10088.7417152012 0.0000916643 after 26 LBFGS steps Proposed step size: 0.0000623190 New energy: -10088.7417152068 LBFGS step = 0.000062319 Function value and RMS = -10088.7417152068 0.0001365488 after 27 LBFGS steps Proposed step size: 0.0000350289 New energy: -10088.7417151621 LBFGS step = 0.000035029 Function value and RMS = -10088.7417151621 0.0000990467 after 28 LBFGS steps Proposed step size: 0.0001103758 New energy: -10088.7417152599 LBFGS step = 0.000110376 Function value and RMS = -10088.7417152599 0.0000940457 after 29 LBFGS steps Proposed step size: 0.0002231284 New energy: -10088.7417152980 LBFGS step = 0.000223128 Function value and RMS = -10088.7417152980 0.0001152570 after 30 LBFGS steps Proposed step size: 0.0002997715 New energy: -10088.7417153493 LBFGS step = 0.000299771 Function value and RMS = -10088.7417153493 0.0001633575 after 31 LBFGS steps Proposed step size: 0.0000828015 New energy: -10088.7417153399 LBFGS step = 0.000082802 Function value and RMS = -10088.7417153399 0.0001032909 after 32 LBFGS steps Proposed step size: 0.0001165691 New energy: -10088.7417154713 LBFGS step = 0.000116569 Function value and RMS = -10088.7417154713 0.0000965072 after 33 LBFGS steps Proposed step size: 0.0000877091 New energy: -10088.7417154452 LBFGS step = 0.000087709 Function value and RMS = -10088.7417154452 0.0001021128 after 34 LBFGS steps Proposed step size: 0.0002254044 New energy: -10088.7417154545 LBFGS step = 0.000225404 Function value and RMS = -10088.7417154545 0.0002126276 after 35 LBFGS steps Proposed step size: 0.0000846963 New energy: -10088.7417155262 LBFGS step = 0.000084696 Function value and RMS = -10088.7417155262 0.0000910630 after 36 LBFGS steps Proposed step size: 0.0000589925 New energy: -10088.7417154973 LBFGS step = 0.000058992 Function value and RMS = -10088.7417154973 0.0000849891 after 37 LBFGS steps Proposed step size: 0.0001592726 New energy: -10088.7417155541 LBFGS step = 0.000159273 Function value and RMS = -10088.7417155541 0.0001002189 after 38 LBFGS steps Proposed step size: 0.0002360816 New energy: -10088.7417155579 LBFGS step = 0.000236082 Function value and RMS = -10088.7417155579 0.0001815971 after 39 LBFGS steps Proposed step size: 0.0002241837 New energy: -10088.7417156389 LBFGS step = 0.000224184 Function value and RMS = -10088.7417156389 0.0001012825 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006037018 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001013 Beginning of optimization cycle 103. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.74767 -7.79682 -7.69852 -10088.741719492711 -10088.741719532758 -10088.741715638898 Predicted gradient component = 0.0000200234 Function value and RMS = -7.7968222436 0.0012567410 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0814461245 ,factor on device: 0.0814461245 ,G norm: 0.0814461245 Proposed step size: 0.0081446125 D,D2,D3,E+,E-,E = -7.78493 -7.79587 -7.77398 -10088.741719543003 -10088.741719519719 -10088.741715638898 Predicted gradient component = -0.0000116415 New energy: -7.7958694821 Function increased from -7.7968222436 to -7.7958694821 - reducing step size to 0.0000663347 D,D2,D3,E+,E-,E = -7.71508 -7.79682 -7.63333 -10088.741719496436 -10088.741719496436 -10088.741715638898 Predicted gradient component = 0.0000000000 New energy: -7.7968175896 LBFGS step = 0.000066335 Function value and RMS = -7.7968175896 0.0034851414 after 1 LBFGS steps Eigenvalue % change = 0.000059690 Proposed step size: 0.000048273 D,D2,D3,E+,E-,E = -7.76071 -7.79682 -7.72460 -10088.741719514132 -10088.741719524376 -10088.741715638898 Predicted gradient component = 0.0000051223 New energy: -7.7968229844 LBFGS step = 0.000048273 Function value and RMS = -7.7968229844 0.0001308534 after 2 LBFGS steps Eigenvalue % change = 0.000069192 Diagonal inverse Hessian elements = 0.0002137237 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.796823 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.796823 0.000000 0.500000 0.000445 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417156408 0.0001012825 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001502314 New energy: -10088.7417156538 LBFGS step = 0.000150231 Function value and RMS = -10088.7417156538 0.0000833372 after 1 LBFGS steps Proposed step size: 0.0001573181 New energy: -10088.7417157767 LBFGS step = 0.000157318 Function value and RMS = -10088.7417157767 0.0001314506 after 2 LBFGS steps Proposed step size: 0.0001620501 New energy: -10088.7417157190 LBFGS step = 0.000162050 Function value and RMS = -10088.7417157190 0.0001308203 after 3 LBFGS steps Proposed step size: 0.0000852339 New energy: -10088.7417157562 LBFGS step = 0.000085234 Function value and RMS = -10088.7417157562 0.0000979524 after 4 LBFGS steps Proposed step size: 0.0002085215 New energy: -10088.7417158093 LBFGS step = 0.000208522 Function value and RMS = -10088.7417158093 0.0001390675 after 5 LBFGS steps Proposed step size: 0.0001823963 New energy: -10088.7417158494 LBFGS step = 0.000182396 Function value and RMS = -10088.7417158494 0.0001420116 after 6 LBFGS steps Proposed step size: 0.0000695862 New energy: -10088.7417158922 LBFGS step = 0.000069586 Function value and RMS = -10088.7417158922 0.0001040294 after 7 LBFGS steps Proposed step size: 0.0003443345 New energy: -10088.7417159472 LBFGS step = 0.000344334 Function value and RMS = -10088.7417159472 0.0001058097 after 8 LBFGS steps Proposed step size: 0.0001681177 New energy: -10088.7417159947 LBFGS step = 0.000168118 Function value and RMS = -10088.7417159947 0.0001349018 after 9 LBFGS steps Proposed step size: 0.0001657956 New energy: -10088.7417160720 LBFGS step = 0.000165796 Function value and RMS = -10088.7417160720 0.0001197851 after 10 LBFGS steps Proposed step size: 0.0004702173 New energy: -10088.7417161129 LBFGS step = 0.000470217 Function value and RMS = -10088.7417161129 0.0002773411 after 11 LBFGS steps Proposed step size: 0.0000995257 New energy: -10088.7417161092 LBFGS step = 0.000099526 Function value and RMS = -10088.7417161092 0.0000997063 after 12 LBFGS steps Proposed step size: 0.0000195682 New energy: -10088.7417161530 LBFGS step = 0.000019568 Function value and RMS = -10088.7417161530 0.0000888029 after 13 LBFGS steps Proposed step size: 0.0001825960 New energy: -10088.7417161847 LBFGS step = 0.000182596 Function value and RMS = -10088.7417161847 0.0001215241 after 14 LBFGS steps Proposed step size: 0.0004322735 New energy: -10088.7417162238 LBFGS step = 0.000432274 Function value and RMS = -10088.7417162238 0.0003504745 after 15 LBFGS steps Proposed step size: 0.0000430306 New energy: -10088.7417162452 LBFGS step = 0.000043031 Function value and RMS = -10088.7417162452 0.0001020382 after 16 LBFGS steps Proposed step size: 0.0000871931 New energy: -10088.7417162592 LBFGS step = 0.000087193 Function value and RMS = -10088.7417162592 0.0000752377 after 17 LBFGS steps Proposed step size: 0.0002534053 New energy: -10088.7417162349 LBFGS step = 0.000253405 Function value and RMS = -10088.7417162349 0.0001038448 after 18 LBFGS steps Proposed step size: 0.0002289775 New energy: -10088.7417163616 LBFGS step = 0.000228977 Function value and RMS = -10088.7417163616 0.0001159113 after 19 LBFGS steps Proposed step size: 0.0006184139 New energy: -10088.7417163718 LBFGS step = 0.000618414 Function value and RMS = -10088.7417163718 0.0005026781 after 20 LBFGS steps Proposed step size: 0.0001901304 New energy: -10088.7417164668 LBFGS step = 0.000190130 Function value and RMS = -10088.7417164668 0.0000957319 after 21 LBFGS steps Proposed step size: 0.0000332625 New energy: -10088.7417164464 LBFGS step = 0.000033262 Function value and RMS = -10088.7417164464 0.0000732411 after 22 LBFGS steps Proposed step size: 0.0000731961 New energy: -10088.7417165404 LBFGS step = 0.000073196 Function value and RMS = -10088.7417165404 0.0000987768 after 23 LBFGS steps Proposed step size: 0.0001858774 New energy: -10088.7417166270 LBFGS step = 0.000185877 Function value and RMS = -10088.7417166270 0.0001579782 after 24 LBFGS steps Proposed step size: 0.0003412077 New energy: -10088.7417165488 LBFGS step = 0.000341208 Function value and RMS = -10088.7417165488 0.0001129182 after 25 LBFGS steps Proposed step size: 0.0002104583 New energy: -10088.7417167518 LBFGS step = 0.000210458 Function value and RMS = -10088.7417167518 0.0000913893 after 26 LBFGS steps Proposed step size: 0.0003754200 New energy: -10088.7417167313 LBFGS step = 0.000375420 Function value and RMS = -10088.7417167313 0.0001621007 after 27 LBFGS steps Proposed step size: 0.0001142125 New energy: -10088.7417167565 LBFGS step = 0.000114213 Function value and RMS = -10088.7417167565 0.0001326871 after 28 LBFGS steps Proposed step size: 0.0000152146 New energy: -10088.7417168580 LBFGS step = 0.000015215 Function value and RMS = -10088.7417168580 0.0001098360 after 29 LBFGS steps Proposed step size: 0.0001668830 New energy: -10088.7417168403 LBFGS step = 0.000166883 Function value and RMS = -10088.7417168403 0.0001380324 after 30 LBFGS steps Proposed step size: 0.0002071432 New energy: -10088.7417168599 LBFGS step = 0.000207143 Function value and RMS = -10088.7417168599 0.0001875292 after 31 LBFGS steps Proposed step size: 0.0000995025 New energy: -10088.7417168645 LBFGS step = 0.000099502 Function value and RMS = -10088.7417168645 0.0001178968 after 32 LBFGS steps Proposed step size: 0.0003512107 New energy: -10088.7417169381 LBFGS step = 0.000351211 Function value and RMS = -10088.7417169381 0.0000982244 after 33 LBFGS steps Proposed step size: 0.0002020927 New energy: -10088.7417169847 LBFGS step = 0.000202093 Function value and RMS = -10088.7417169847 0.0001077889 after 34 LBFGS steps Proposed step size: 0.0005103020 New energy: -10088.7417169763 LBFGS step = 0.000510302 Function value and RMS = -10088.7417169763 0.0003621353 after 35 LBFGS steps Proposed step size: 0.0000801545 New energy: -10088.7417171123 LBFGS step = 0.000080154 Function value and RMS = -10088.7417171123 0.0001066136 after 36 LBFGS steps Proposed step size: 0.0000253593 New energy: -10088.7417171923 LBFGS step = 0.000025359 Function value and RMS = -10088.7417171923 0.0000840976 after 37 LBFGS steps Proposed step size: 0.0000781637 New energy: -10088.7417171830 LBFGS step = 0.000078164 Function value and RMS = -10088.7417171830 0.0001074348 after 38 LBFGS steps Proposed step size: 0.0002381464 New energy: -10088.7417172678 LBFGS step = 0.000238146 Function value and RMS = -10088.7417172678 0.0001452662 after 39 LBFGS steps Proposed step size: 0.0005300983 New energy: -10088.7417172519 LBFGS step = 0.000530098 Function value and RMS = -10088.7417172519 0.0002165074 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006708946 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0002165 Beginning of optimization cycle 104. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80448 -7.79718 -7.81179 -10088.741721174680 -10088.741721133702 -10088.741717251949 Predicted gradient component = -0.0000204891 Function value and RMS = -7.7971769049 0.0007689123 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0498312107 ,factor on device: 0.0498312107 ,G norm: 0.0498312107 Proposed step size: 0.0049831211 D,D2,D3,E+,E-,E = -7.86409 -7.79705 -7.93113 -10088.741721217521 -10088.741721150465 -10088.741717251949 Predicted gradient component = -0.0000335276 New energy: -7.7970503750 LBFGS step = 0.000248315 Function value and RMS = -7.7970503750 0.0167472883 after 1 LBFGS steps Eigenvalue % change = 0.001622791 Proposed step size: 0.000236963 D,D2,D3,E+,E-,E = -7.80635 -7.79718 -7.81551 -10088.741721187718 -10088.741721122526 -10088.741717251949 Predicted gradient component = -0.0000325963 New energy: -7.7971772001 LBFGS step = 0.000236963 Function value and RMS = -7.7971772001 0.0001049865 after 2 LBFGS steps Eigenvalue % change = 0.001626551 Proposed step size: 0.000001483 D,D2,D3,E+,E-,E = -7.81659 -7.79718 -7.83600 -10088.741721188650 -10088.741721131839 -10088.741717251949 Predicted gradient component = -0.0000284053 New energy: -7.7971772161 LBFGS step = 0.000001483 Function value and RMS = -7.7971772161 0.0000998712 after 3 LBFGS steps Eigenvalue % change = 0.000000205 Diagonal inverse Hessian elements = 0.0005782363 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.797177 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797177 0.000000 0.500000 0.000297 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417172529 0.0002165074 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000616407 New energy: -10088.7417172836 LBFGS step = 0.000061641 Function value and RMS = -10088.7417172836 0.0000861181 after 1 LBFGS steps Proposed step size: 0.0000863929 New energy: -10088.7417173795 LBFGS step = 0.000086393 Function value and RMS = -10088.7417173795 0.0000953780 after 2 LBFGS steps Proposed step size: 0.0001894737 New energy: -10088.7417173786 LBFGS step = 0.000189474 Function value and RMS = -10088.7417173786 0.0001186980 after 3 LBFGS steps Proposed step size: 0.0004540524 New energy: -10088.7417174149 LBFGS step = 0.000454052 Function value and RMS = -10088.7417174149 0.0003452382 after 4 LBFGS steps Proposed step size: 0.0000801745 New energy: -10088.7417174876 LBFGS step = 0.000080175 Function value and RMS = -10088.7417174876 0.0001091824 after 5 LBFGS steps Proposed step size: 0.0000635503 New energy: -10088.7417174913 LBFGS step = 0.000063550 Function value and RMS = -10088.7417174913 0.0000817413 after 6 LBFGS steps Proposed step size: 0.0001665876 New energy: -10088.7417175462 LBFGS step = 0.000166588 Function value and RMS = -10088.7417175462 0.0001053404 after 7 LBFGS steps Proposed step size: 0.0002490939 New energy: -10088.7417176515 LBFGS step = 0.000249094 Function value and RMS = -10088.7417176515 0.0001202177 after 8 LBFGS steps Proposed step size: 0.0006528135 New energy: -10088.7417175910 LBFGS step = 0.000652814 Function value and RMS = -10088.7417175910 0.0004489493 after 9 LBFGS steps Proposed step size: 0.0000920938 New energy: -10088.7417177176 LBFGS step = 0.000092094 Function value and RMS = -10088.7417177176 0.0001066298 after 10 LBFGS steps Proposed step size: 0.0000082096 New energy: -10088.7417177195 LBFGS step = 0.000008210 Function value and RMS = -10088.7417177195 0.0000765610 after 11 LBFGS steps Proposed step size: 0.0001472296 New energy: -10088.7417177241 LBFGS step = 0.000147230 Function value and RMS = -10088.7417177241 0.0001056516 after 12 LBFGS steps Proposed step size: 0.0002467750 New energy: -10088.7417178005 LBFGS step = 0.000246775 Function value and RMS = -10088.7417178005 0.0001321215 after 13 LBFGS steps Proposed step size: 0.0006774878 New energy: -10088.7417178284 LBFGS step = 0.000677488 Function value and RMS = -10088.7417178284 0.0003278307 after 14 LBFGS steps Proposed step size: 0.0000358736 New energy: -10088.7417178489 LBFGS step = 0.000035874 Function value and RMS = -10088.7417178489 0.0000932464 after 15 LBFGS steps Proposed step size: 0.0000317520 New energy: -10088.7417179830 LBFGS step = 0.000031752 Function value and RMS = -10088.7417179830 0.0000850380 after 16 LBFGS steps Proposed step size: 0.0001710263 New energy: -10088.7417180082 LBFGS step = 0.000171026 Function value and RMS = -10088.7417180082 0.0001126200 after 17 LBFGS steps Proposed step size: 0.0003147102 New energy: -10088.7417180175 LBFGS step = 0.000314710 Function value and RMS = -10088.7417180175 0.0001753070 after 18 LBFGS steps Proposed step size: 0.0004606773 New energy: -10088.7417180855 LBFGS step = 0.000460677 Function value and RMS = -10088.7417180855 0.0001323806 after 19 LBFGS steps Proposed step size: 0.0001136563 New energy: -10088.7417181246 LBFGS step = 0.000113656 Function value and RMS = -10088.7417181246 0.0000881282 after 20 LBFGS steps Proposed step size: 0.0002145321 New energy: -10088.7417181861 LBFGS step = 0.000214532 Function value and RMS = -10088.7417181861 0.0001252351 after 21 LBFGS steps Proposed step size: 0.0002292627 New energy: -10088.7417181646 LBFGS step = 0.000229263 Function value and RMS = -10088.7417181646 0.0001845131 after 22 LBFGS steps Proposed step size: 0.0001677135 New energy: -10088.7417183053 LBFGS step = 0.000167713 Function value and RMS = -10088.7417183053 0.0001236590 after 23 LBFGS steps Proposed step size: 0.0003170080 New energy: -10088.7417182717 LBFGS step = 0.000317008 Function value and RMS = -10088.7417182717 0.0000958303 after 24 LBFGS steps Proposed step size: 0.0001799422 New energy: -10088.7417183556 LBFGS step = 0.000179942 Function value and RMS = -10088.7417183556 0.0001395731 after 25 LBFGS steps Proposed step size: 0.0001353912 New energy: -10088.7417183332 LBFGS step = 0.000135391 Function value and RMS = -10088.7417183332 0.0001174856 after 26 LBFGS steps Proposed step size: 0.0003309284 New energy: -10088.7417184589 LBFGS step = 0.000330928 Function value and RMS = -10088.7417184589 0.0001371373 after 27 LBFGS steps Proposed step size: 0.0002762830 New energy: -10088.7417185130 LBFGS step = 0.000276283 Function value and RMS = -10088.7417185130 0.0002129642 after 28 LBFGS steps Proposed step size: 0.0000453183 New energy: -10088.7417185148 LBFGS step = 0.000045318 Function value and RMS = -10088.7417185148 0.0001023060 after 29 LBFGS steps Proposed step size: 0.0000354567 New energy: -10088.7417184897 LBFGS step = 0.000035457 Function value and RMS = -10088.7417184897 0.0000878718 after 30 LBFGS steps Proposed step size: 0.0001599491 New energy: -10088.7417185549 LBFGS step = 0.000159949 Function value and RMS = -10088.7417185549 0.0001132785 after 31 LBFGS steps Proposed step size: 0.0002953194 New energy: -10088.7417185782 LBFGS step = 0.000295319 Function value and RMS = -10088.7417185782 0.0001312211 after 32 LBFGS steps Proposed step size: 0.0007674663 New energy: -10088.7417185567 LBFGS step = 0.000767466 Function value and RMS = -10088.7417185567 0.0004287377 after 33 LBFGS steps Proposed step size: 0.0001730016 New energy: -10088.7417187393 LBFGS step = 0.000173002 Function value and RMS = -10088.7417187393 0.0000911815 after 34 LBFGS steps Proposed step size: 0.0000085937 New energy: -10088.7417186964 LBFGS step = 0.000008594 Function value and RMS = -10088.7417186964 0.0000771458 after 35 LBFGS steps Proposed step size: 0.0001430435 New energy: -10088.7417188101 LBFGS step = 0.000143044 Function value and RMS = -10088.7417188101 0.0001052697 after 36 LBFGS steps Proposed step size: 0.0002381368 New energy: -10088.7417188343 LBFGS step = 0.000238137 Function value and RMS = -10088.7417188343 0.0001394852 after 37 LBFGS steps Proposed step size: 0.0006065371 New energy: -10088.7417188017 LBFGS step = 0.000606537 Function value and RMS = -10088.7417188017 0.0002722063 after 38 LBFGS steps Proposed step size: 0.0000625554 New energy: -10088.7417189078 LBFGS step = 0.000062555 Function value and RMS = -10088.7417189078 0.0000846335 after 39 LBFGS steps Proposed step size: 0.0000105452 New energy: -10088.7417189358 LBFGS step = 0.000010545 Function value and RMS = -10088.7417189358 0.0000820045 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007787751 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000820 Beginning of optimization cycle 105. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.75885 -7.79723 -7.72046 -10088.741722774692 -10088.741722855717 -10088.741718935780 Predicted gradient component = 0.0000405125 Function value and RMS = -7.7972342527 0.0004887804 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0316765913 ,factor on device: 0.0316765913 ,G norm: 0.0316765913 Proposed step size: 0.0031676591 D,D2,D3,E+,E-,E = -7.76909 -7.79722 -7.74096 -10088.741722771898 -10088.741722868755 -10088.741718935780 Predicted gradient component = 0.0000484288 New energy: -7.7972209261 LBFGS step = 0.000100341 Function value and RMS = -7.7972209261 0.0052625858 after 1 LBFGS steps Eigenvalue % change = 0.000170914 Proposed step size: 0.000088782 D,D2,D3,E+,E-,E = -7.76816 -7.79723 -7.73909 -10088.741722775623 -10088.741722864099 -10088.741718935780 Predicted gradient component = 0.0000442378 New energy: -7.7972344507 LBFGS step = 0.000088782 Function value and RMS = -7.7972344507 0.0001877610 after 2 LBFGS steps Eigenvalue % change = 0.000173454 Diagonal inverse Hessian elements = 0.0002394266 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797234 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797234 0.000000 0.500000 0.000069 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417189116 0.0000820045 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001146561 New energy: -10088.7417189479 LBFGS step = 0.000114656 Function value and RMS = -10088.7417189479 0.0001070768 after 1 LBFGS steps Proposed step size: 0.0002853433 New energy: -10088.7417189656 LBFGS step = 0.000285343 Function value and RMS = -10088.7417189656 0.0002397851 after 2 LBFGS steps Proposed step size: 0.0001971176 New energy: -10088.7417190801 LBFGS step = 0.000197118 Function value and RMS = -10088.7417190801 0.0001131506 after 3 LBFGS steps Proposed step size: 0.0001653459 New energy: -10088.7417190084 LBFGS step = 0.000165346 Function value and RMS = -10088.7417190084 0.0000873316 after 4 LBFGS steps Proposed step size: 0.0001914823 New energy: -10088.7417191770 LBFGS step = 0.000191482 Function value and RMS = -10088.7417191770 0.0001048900 after 5 LBFGS steps Proposed step size: 0.0002840019 New energy: -10088.7417192142 LBFGS step = 0.000284002 Function value and RMS = -10088.7417192142 0.0001648375 after 6 LBFGS steps Proposed step size: 0.0002652506 New energy: -10088.7417192450 LBFGS step = 0.000265251 Function value and RMS = -10088.7417192450 0.0001170140 after 7 LBFGS steps Proposed step size: 0.0000921368 New energy: -10088.7417192534 LBFGS step = 0.000092137 Function value and RMS = -10088.7417192534 0.0000901253 after 8 LBFGS steps Proposed step size: 0.0001668070 New energy: -10088.7417192450 LBFGS step = 0.000166807 Function value and RMS = -10088.7417192450 0.0001675219 after 9 LBFGS steps Proposed step size: 0.0000927602 New energy: -10088.7417194787 LBFGS step = 0.000092760 Function value and RMS = -10088.7417194787 0.0001283745 after 10 LBFGS steps Proposed step size: 0.0001049022 New energy: -10088.7417194406 LBFGS step = 0.000104902 Function value and RMS = -10088.7417194406 0.0001101082 after 11 LBFGS steps Proposed step size: 0.0003608669 New energy: -10088.7417194983 LBFGS step = 0.000360867 Function value and RMS = -10088.7417194983 0.0001295460 after 12 LBFGS steps Proposed step size: 0.0002479758 New energy: -10088.7417194303 LBFGS step = 0.000247976 Function value and RMS = -10088.7417194303 0.0001856387 after 13 LBFGS steps Proposed step size: 0.0000222140 New energy: -10088.7417195775 LBFGS step = 0.000022214 Function value and RMS = -10088.7417195775 0.0001098116 after 14 LBFGS steps Proposed step size: 0.0001100701 New energy: -10088.7417195830 LBFGS step = 0.000110070 Function value and RMS = -10088.7417195830 0.0000904283 after 15 LBFGS steps Proposed step size: 0.0001280713 New energy: -10088.7417195942 LBFGS step = 0.000128071 Function value and RMS = -10088.7417195942 0.0001060213 after 16 LBFGS steps Proposed step size: 0.0003186826 New energy: -10088.7417197572 LBFGS step = 0.000318683 Function value and RMS = -10088.7417197572 0.0001284331 after 17 LBFGS steps Proposed step size: 0.0007232728 New energy: -10088.7417195635 LBFGS step = 0.000723273 Function value and RMS = -10088.7417195635 0.0005516177 after 18 LBFGS steps Proposed step size: 0.0002439914 New energy: -10088.7417197516 LBFGS step = 0.000243991 Function value and RMS = -10088.7417197516 0.0000936379 after 19 LBFGS steps Proposed step size: 0.0000078609 New energy: -10088.7417198392 LBFGS step = 0.000007861 Function value and RMS = -10088.7417198392 0.0000759369 after 20 LBFGS steps Proposed step size: 0.0001454645 New energy: -10088.7417198205 LBFGS step = 0.000145465 Function value and RMS = -10088.7417198205 0.0001001578 after 21 LBFGS steps Proposed step size: 0.0002261633 New energy: -10088.7417198662 LBFGS step = 0.000226163 Function value and RMS = -10088.7417198662 0.0001499607 after 22 LBFGS steps Proposed step size: 0.0004981747 New energy: -10088.7417198690 LBFGS step = 0.000498175 Function value and RMS = -10088.7417198690 0.0001784359 after 23 LBFGS steps Proposed step size: 0.0000556354 New energy: -10088.7417199817 LBFGS step = 0.000055635 Function value and RMS = -10088.7417199817 0.0000892808 after 24 LBFGS steps Proposed step size: 0.0000799209 New energy: -10088.7417199966 LBFGS step = 0.000079921 Function value and RMS = -10088.7417199966 0.0001026504 after 25 LBFGS steps Proposed step size: 0.0001416423 New energy: -10088.7417200841 LBFGS step = 0.000141642 Function value and RMS = -10088.7417200841 0.0001260904 after 26 LBFGS steps Proposed step size: 0.0004059678 New energy: -10088.7417200953 LBFGS step = 0.000405968 Function value and RMS = -10088.7417200953 0.0002676835 after 27 LBFGS steps Proposed step size: 0.0001067214 New energy: -10088.7417201744 LBFGS step = 0.000106721 Function value and RMS = -10088.7417201744 0.0000992804 after 28 LBFGS steps Proposed step size: 0.0000743822 New energy: -10088.7417201540 LBFGS step = 0.000074382 Function value and RMS = -10088.7417201540 0.0000874138 after 29 LBFGS steps Proposed step size: 0.0001495362 New energy: -10088.7417202368 LBFGS step = 0.000149536 Function value and RMS = -10088.7417202368 0.0001091604 after 30 LBFGS steps Proposed step size: 0.0002750961 New energy: -10088.7417202694 LBFGS step = 0.000275096 Function value and RMS = -10088.7417202694 0.0001441642 after 31 LBFGS steps Proposed step size: 0.0004832867 New energy: -10088.7417203365 LBFGS step = 0.000483287 Function value and RMS = -10088.7417203365 0.0002324912 after 32 LBFGS steps Proposed step size: 0.0000238019 New energy: -10088.7417203421 LBFGS step = 0.000023802 Function value and RMS = -10088.7417203421 0.0000875716 after 33 LBFGS steps Proposed step size: 0.0000126686 New energy: -10088.7417203728 LBFGS step = 0.000012669 Function value and RMS = -10088.7417203728 0.0000905928 after 34 LBFGS steps Proposed step size: 0.0001000968 New energy: -10088.7417204296 LBFGS step = 0.000100097 Function value and RMS = -10088.7417204296 0.0001153238 after 35 LBFGS steps Proposed step size: 0.0002694557 New energy: -10088.7417204985 LBFGS step = 0.000269456 Function value and RMS = -10088.7417204985 0.0001790434 after 36 LBFGS steps Proposed step size: 0.0004024995 New energy: -10088.7417205283 LBFGS step = 0.000402500 Function value and RMS = -10088.7417205283 0.0001283005 after 37 LBFGS steps Proposed step size: 0.0001254000 New energy: -10088.7417206187 LBFGS step = 0.000125400 Function value and RMS = -10088.7417206187 0.0000878558 after 38 LBFGS steps Proposed step size: 0.0002308512 New energy: -10088.7417205181 LBFGS step = 0.000230851 Function value and RMS = -10088.7417205181 0.0001272531 after 39 LBFGS steps Proposed step size: 0.0001767900 New energy: -10088.7417205749 LBFGS step = 0.000176790 Function value and RMS = -10088.7417205749 0.0001451145 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005476344 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001451 Beginning of optimization cycle 106. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.87806 -7.79723 -7.95889 -10088.741724519990 -10088.741724507883 -10088.741720574908 Predicted gradient component = -0.0000060536 Function value and RMS = -7.7972298661 0.0004176853 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0270691042 ,factor on device: 0.0270691042 ,G norm: 0.0270691042 Proposed step size: 0.0027069104 D,D2,D3,E+,E-,E = -7.85384 -7.79722 -7.91046 -10088.741724492982 -10088.741724510677 -10088.741720574908 Predicted gradient component = 0.0000088476 New energy: -7.7972226006 LBFGS step = 0.000073274 Function value and RMS = -7.7972226006 0.0040618995 after 1 LBFGS steps Eigenvalue % change = 0.000093181 Proposed step size: 0.000063757 D,D2,D3,E+,E-,E = -7.88365 -7.79723 -7.97006 -10088.741724534892 -10088.741724498570 -10088.741720574908 Predicted gradient component = -0.0000181608 New energy: -7.7972300220 LBFGS step = 0.000063757 Function value and RMS = -7.7972300220 0.0001890154 after 2 LBFGS steps Eigenvalue % change = 0.000095181 Diagonal inverse Hessian elements = 0.0002231351 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797230 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797230 0.000000 0.500000 0.000497 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417205814 0.0001451145 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0002306710 New energy: -10088.7417206494 LBFGS step = 0.000230671 Function value and RMS = -10088.7417206494 0.0001191861 after 1 LBFGS steps Proposed step size: 0.0003806347 New energy: -10088.7417207053 LBFGS step = 0.000380635 Function value and RMS = -10088.7417207053 0.0002626354 after 2 LBFGS steps Proposed step size: 0.0000805960 New energy: -10088.7417208618 LBFGS step = 0.000080596 Function value and RMS = -10088.7417208618 0.0001095867 after 3 LBFGS steps Proposed step size: 0.0000219545 New energy: -10088.7417207742 LBFGS step = 0.000021954 Function value and RMS = -10088.7417207742 0.0000997169 after 4 LBFGS steps Proposed step size: 0.0001923356 New energy: -10088.7417208245 LBFGS step = 0.000192336 Function value and RMS = -10088.7417208245 0.0001154105 after 5 LBFGS steps Proposed step size: 0.0003004914 New energy: -10088.7417209502 LBFGS step = 0.000300491 Function value and RMS = -10088.7417209502 0.0001914168 after 6 LBFGS steps Proposed step size: 0.0003239737 New energy: -10088.7417209111 LBFGS step = 0.000323974 Function value and RMS = -10088.7417209111 0.0001105242 after 7 LBFGS steps Proposed step size: 0.0002529715 New energy: -10088.7417209493 LBFGS step = 0.000252971 Function value and RMS = -10088.7417209493 0.0000947510 after 8 LBFGS steps Proposed step size: 0.0003081315 New energy: -10088.7417210238 LBFGS step = 0.000308131 Function value and RMS = -10088.7417210238 0.0001654334 after 9 LBFGS steps Proposed step size: 0.0002004150 New energy: -10088.7417210694 LBFGS step = 0.000200415 Function value and RMS = -10088.7417210694 0.0001374882 after 10 LBFGS steps Proposed step size: 0.0000987028 New energy: -10088.7417210722 LBFGS step = 0.000098703 Function value and RMS = -10088.7417210722 0.0001140629 after 11 LBFGS steps Proposed step size: 0.0002851455 New energy: -10088.7417211495 LBFGS step = 0.000285145 Function value and RMS = -10088.7417211495 0.0001730540 after 12 LBFGS steps Proposed step size: 0.0002404269 New energy: -10088.7417212073 LBFGS step = 0.000240427 Function value and RMS = -10088.7417212073 0.0001666995 after 13 LBFGS steps Proposed step size: 0.0000808819 New energy: -10088.7417213926 LBFGS step = 0.000080882 Function value and RMS = -10088.7417213926 0.0001159133 after 14 LBFGS steps Proposed step size: 0.0003956225 New energy: -10088.7417212920 LBFGS step = 0.000395622 Function value and RMS = -10088.7417212920 0.0001139996 after 15 LBFGS steps Proposed step size: 0.0002052644 New energy: -10088.7417214029 LBFGS step = 0.000205264 Function value and RMS = -10088.7417214029 0.0001318806 after 16 LBFGS steps Proposed step size: 0.0004495331 New energy: -10088.7417214345 LBFGS step = 0.000449533 Function value and RMS = -10088.7417214345 0.0001338681 after 17 LBFGS steps Proposed step size: 0.0002879833 New energy: -10088.7417215360 LBFGS step = 0.000287983 Function value and RMS = -10088.7417215360 0.0002203310 after 18 LBFGS steps Proposed step size: 0.0000119455 New energy: -10088.7417215584 LBFGS step = 0.000011945 Function value and RMS = -10088.7417215584 0.0001205560 after 19 LBFGS steps Proposed step size: 0.0000598282 New energy: -10088.7417215304 LBFGS step = 0.000059828 Function value and RMS = -10088.7417215304 0.0001003314 after 20 LBFGS steps Proposed step size: 0.0001854239 New energy: -10088.7417215500 LBFGS step = 0.000185424 Function value and RMS = -10088.7417215500 0.0001129131 after 21 LBFGS steps Proposed step size: 0.0004960364 New energy: -10088.7417216757 LBFGS step = 0.000496036 Function value and RMS = -10088.7417216757 0.0002501710 after 22 LBFGS steps Proposed step size: 0.0003632578 New energy: -10088.7417216599 LBFGS step = 0.000363258 Function value and RMS = -10088.7417216599 0.0001209898 after 23 LBFGS steps Proposed step size: 0.0001430083 New energy: -10088.7417217894 LBFGS step = 0.000143008 Function value and RMS = -10088.7417217894 0.0000966755 after 24 LBFGS steps Proposed step size: 0.0002587764 New energy: -10088.7417218387 LBFGS step = 0.000258776 Function value and RMS = -10088.7417218387 0.0001234908 after 25 LBFGS steps Proposed step size: 0.0002952251 New energy: -10088.7417218424 LBFGS step = 0.000295225 Function value and RMS = -10088.7417218424 0.0002525666 after 26 LBFGS steps Proposed step size: 0.0000554843 New energy: -10088.7417219086 LBFGS step = 0.000055484 Function value and RMS = -10088.7417219086 0.0001248730 after 27 LBFGS steps Proposed step size: 0.0001394897 New energy: -10088.7417219635 LBFGS step = 0.000139490 Function value and RMS = -10088.7417219635 0.0000980084 after 28 LBFGS steps Proposed step size: 0.0001956425 New energy: -10088.7417220045 LBFGS step = 0.000195643 Function value and RMS = -10088.7417220045 0.0001178355 after 29 LBFGS steps Proposed step size: 0.0004077549 New energy: -10088.7417221190 LBFGS step = 0.000407755 Function value and RMS = -10088.7417221190 0.0001338711 after 30 LBFGS steps Proposed step size: 0.0010033105 New energy: -10088.7417219058 LBFGS step = 0.001003311 Function value and RMS = -10088.7417219058 0.0006335533 after 31 LBFGS steps Proposed step size: 0.0003204116 New energy: -10088.7417221321 LBFGS step = 0.000320412 Function value and RMS = -10088.7417221321 0.0001017192 after 32 LBFGS steps Proposed step size: 0.0000088166 New energy: -10088.7417221926 LBFGS step = 0.000008817 Function value and RMS = -10088.7417221926 0.0000819265 after 33 LBFGS steps Proposed step size: 0.0002148420 New energy: -10088.7417222355 LBFGS step = 0.000214842 Function value and RMS = -10088.7417222355 0.0001041381 after 34 LBFGS steps Proposed step size: 0.0003295076 New energy: -10088.7417222615 LBFGS step = 0.000329508 Function value and RMS = -10088.7417222615 0.0001478289 after 35 LBFGS steps Proposed step size: 0.0007596729 New energy: -10088.7417223835 LBFGS step = 0.000759673 Function value and RMS = -10088.7417223835 0.0002297480 after 36 LBFGS steps Proposed step size: 0.0000147576 New energy: -10088.7417224217 LBFGS step = 0.000014758 Function value and RMS = -10088.7417224217 0.0000961902 after 37 LBFGS steps Proposed step size: 0.0000559124 New energy: -10088.7417224431 LBFGS step = 0.000055912 Function value and RMS = -10088.7417224431 0.0001049294 after 38 LBFGS steps Proposed step size: 0.0001922083 New energy: -10088.7417225037 LBFGS step = 0.000192208 Function value and RMS = -10088.7417225037 0.0001334416 after 39 LBFGS steps Proposed step size: 0.0004557791 New energy: -10088.7417224990 LBFGS step = 0.000455779 Function value and RMS = -10088.7417224990 0.0003183051 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004950698 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0003183 Beginning of optimization cycle 107. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.86874 -7.79730 -7.94019 -10088.741726406850 -10088.741726459935 -10088.741722499020 Predicted gradient component = 0.0000265427 Function value and RMS = -7.7972969463 0.0016753571 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1085755482 ,factor on device: 0.1085755482 ,G norm: 0.1085755482 Proposed step size: 0.0108575548 D,D2,D3,E+,E-,E = -7.80262 -7.79440 -7.81084 -10088.741726385430 -10088.741726415232 -10088.741722499020 Predicted gradient component = 0.0000149012 New energy: -7.7943972950 Function increased from -7.7972969463 to -7.7943972950 - reducing step size to 0.0001178865 D,D2,D3,E+,E-,E = -7.87899 -7.79728 -7.96070 -10088.741726411507 -10088.741726465523 -10088.741722499020 Predicted gradient component = 0.0000270084 New energy: -7.7972794878 LBFGS step = 0.000117886 Function value and RMS = -7.7972794878 0.0064840265 after 1 LBFGS steps Eigenvalue % change = 0.000223905 Proposed step size: 0.000091987 D,D2,D3,E+,E-,E = -7.86781 -7.79730 -7.93833 -10088.741726405919 -10088.741726459935 -10088.741722499020 Predicted gradient component = 0.0000270084 New energy: -7.7972984166 LBFGS step = 0.000091987 Function value and RMS = -7.7972984166 0.0002740851 after 2 LBFGS steps Eigenvalue % change = 0.000242761 Diagonal inverse Hessian elements = 0.0002176228 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797298 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797298 0.000000 0.500000 0.000028 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417225149 0.0003183051 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0002298670 New energy: -10088.7417225670 LBFGS step = 0.000229867 Function value and RMS = -10088.7417225670 0.0001188546 after 1 LBFGS steps Proposed step size: 0.0001506663 New energy: -10088.7417226126 LBFGS step = 0.000150666 Function value and RMS = -10088.7417226126 0.0000911145 after 2 LBFGS steps Proposed step size: 0.0002414056 New energy: -10088.7417226899 LBFGS step = 0.000241406 Function value and RMS = -10088.7417226899 0.0001171635 after 3 LBFGS steps Proposed step size: 0.0003563877 New energy: -10088.7417226946 LBFGS step = 0.000356388 Function value and RMS = -10088.7417226946 0.0001506418 after 4 LBFGS steps Proposed step size: 0.0006978050 New energy: -10088.7417228203 LBFGS step = 0.000697805 Function value and RMS = -10088.7417228203 0.0002914575 after 5 LBFGS steps Proposed step size: 0.0000394861 New energy: -10088.7417228241 LBFGS step = 0.000039486 Function value and RMS = -10088.7417228241 0.0001035085 after 6 LBFGS steps Proposed step size: 0.0000156025 New energy: -10088.7417228706 LBFGS step = 0.000015602 Function value and RMS = -10088.7417228706 0.0000988351 after 7 LBFGS steps Proposed step size: 0.0001136111 New energy: -10088.7417229274 LBFGS step = 0.000113611 Function value and RMS = -10088.7417229274 0.0001222424 after 8 LBFGS steps Proposed step size: 0.0003501716 New energy: -10088.7417229563 LBFGS step = 0.000350172 Function value and RMS = -10088.7417229563 0.0001698829 after 9 LBFGS steps Proposed step size: 0.0006893806 New energy: -10088.7417230625 LBFGS step = 0.000689381 Function value and RMS = -10088.7417230625 0.0002447781 after 10 LBFGS steps Proposed step size: 0.0000379335 New energy: -10088.7417231239 LBFGS step = 0.000037933 Function value and RMS = -10088.7417231239 0.0000980531 after 11 LBFGS steps Proposed step size: 0.0001196945 New energy: -10088.7417231584 LBFGS step = 0.000119695 Function value and RMS = -10088.7417231584 0.0001076356 after 12 LBFGS steps Proposed step size: 0.0002218575 New energy: -10088.7417231956 LBFGS step = 0.000221857 Function value and RMS = -10088.7417231956 0.0001367604 after 13 LBFGS steps Proposed step size: 0.0004832208 New energy: -10088.7417233046 LBFGS step = 0.000483221 Function value and RMS = -10088.7417233046 0.0002318596 after 14 LBFGS steps Proposed step size: 0.0005500896 New energy: -10088.7417232618 LBFGS step = 0.000550090 Function value and RMS = -10088.7417232618 0.0001465655 after 15 LBFGS steps Proposed step size: 0.0000495117 New energy: -10088.7417233372 LBFGS step = 0.000049512 Function value and RMS = -10088.7417233372 0.0000958240 after 16 LBFGS steps Proposed step size: 0.0001432701 New energy: -10088.7417234220 LBFGS step = 0.000143270 Function value and RMS = -10088.7417234220 0.0001366585 after 17 LBFGS steps Proposed step size: 0.0002561398 New energy: -10088.7417234192 LBFGS step = 0.000256140 Function value and RMS = -10088.7417234192 0.0001811768 after 18 LBFGS steps Proposed step size: 0.0002953662 New energy: -10088.7417235216 LBFGS step = 0.000295366 Function value and RMS = -10088.7417235216 0.0001446591 after 19 LBFGS steps Proposed step size: 0.0007249573 New energy: -10088.7417236548 LBFGS step = 0.000724957 Function value and RMS = -10088.7417236548 0.0002446002 after 20 LBFGS steps Proposed step size: 0.0003622467 New energy: -10088.7417236874 LBFGS step = 0.000362247 Function value and RMS = -10088.7417236874 0.0001487105 after 21 LBFGS steps Proposed step size: 0.0000674834 New energy: -10088.7417236948 LBFGS step = 0.000067483 Function value and RMS = -10088.7417236948 0.0001121206 after 22 LBFGS steps Proposed step size: 0.0000867591 New energy: -10088.7417237433 LBFGS step = 0.000086759 Function value and RMS = -10088.7417237433 0.0001199543 after 23 LBFGS steps Proposed step size: 0.0004108075 New energy: -10088.7417237274 LBFGS step = 0.000410808 Function value and RMS = -10088.7417237274 0.0002634037 after 24 LBFGS steps Proposed step size: 0.0000728714 New energy: -10088.7417237610 LBFGS step = 0.000072871 Function value and RMS = -10088.7417237610 0.0001226264 after 25 LBFGS steps Proposed step size: 0.0002395358 New energy: -10088.7417238448 LBFGS step = 0.000239536 Function value and RMS = -10088.7417238448 0.0000950574 after 26 LBFGS steps Proposed step size: 0.0003509807 New energy: -10088.7417239156 LBFGS step = 0.000350981 Function value and RMS = -10088.7417239156 0.0001257346 after 27 LBFGS steps Proposed step size: 0.0004318048 New energy: -10088.7417240115 LBFGS step = 0.000431805 Function value and RMS = -10088.7417240115 0.0001373276 after 28 LBFGS steps Proposed step size: 0.0007342807 New energy: -10088.7417239528 LBFGS step = 0.000734281 Function value and RMS = -10088.7417239528 0.0005273173 after 29 LBFGS steps Proposed step size: 0.0000214081 New energy: -10088.7417241372 LBFGS step = 0.000021408 Function value and RMS = -10088.7417241372 0.0001348646 after 30 LBFGS steps Proposed step size: 0.0000357486 New energy: -10088.7417241866 LBFGS step = 0.000035749 Function value and RMS = -10088.7417241866 0.0000859789 after 31 LBFGS steps Proposed step size: 0.0001217081 New energy: -10088.7417242685 LBFGS step = 0.000121708 Function value and RMS = -10088.7417242685 0.0001094372 after 32 LBFGS steps Proposed step size: 0.0002629357 New energy: -10088.7417242639 LBFGS step = 0.000262936 Function value and RMS = -10088.7417242639 0.0001311429 after 33 LBFGS steps Proposed step size: 0.0008653028 New energy: -10088.7417242303 LBFGS step = 0.000865303 Function value and RMS = -10088.7417242303 0.0003442327 after 34 LBFGS steps Proposed step size: 0.0000587007 New energy: -10088.7417244185 LBFGS step = 0.000058701 Function value and RMS = -10088.7417244185 0.0000940643 after 35 LBFGS steps Proposed step size: 0.0000531930 New energy: -10088.7417244082 LBFGS step = 0.000053193 Function value and RMS = -10088.7417244082 0.0000918278 after 36 LBFGS steps Proposed step size: 0.0002234494 New energy: -10088.7417244548 LBFGS step = 0.000223449 Function value and RMS = -10088.7417244548 0.0001227023 after 37 LBFGS steps Proposed step size: 0.0005026335 New energy: -10088.7417244902 LBFGS step = 0.000502633 Function value and RMS = -10088.7417244902 0.0003634946 after 38 LBFGS steps Proposed step size: 0.0000873726 New energy: -10088.7417245591 LBFGS step = 0.000087373 Function value and RMS = -10088.7417245591 0.0001189410 after 39 LBFGS steps Proposed step size: 0.0001190153 New energy: -10088.7417246066 LBFGS step = 0.000119015 Function value and RMS = -10088.7417246066 0.0000860925 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005397821 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000861 Beginning of optimization cycle 108. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82590 -7.79723 -7.85458 -10088.741728509776 -10088.741728529334 -10088.741724606603 Predicted gradient component = 0.0000097789 Function value and RMS = -7.7972286617 0.0005736184 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0371747235 ,factor on device: 0.0371747235 ,G norm: 0.0371747235 Proposed step size: 0.0037174723 D,D2,D3,E+,E-,E = -7.79796 -7.79721 -7.79872 -10088.741728480905 -10088.741728530265 -10088.741724606603 Predicted gradient component = 0.0000246800 New energy: -7.7972089612 LBFGS step = 0.000138196 Function value and RMS = -7.7972089612 0.0063799787 after 1 LBFGS steps Eigenvalue % change = 0.000252660 Proposed step size: 0.000119268 D,D2,D3,E+,E-,E = -7.81659 -7.79723 -7.83595 -10088.741728517227 -10088.741728512570 -10088.741724606603 Predicted gradient component = -0.0000023283 New energy: -7.7972290772 LBFGS step = 0.000119268 Function value and RMS = -7.7972290772 0.0002952741 after 2 LBFGS steps Eigenvalue % change = 0.000257988 Diagonal inverse Hessian elements = 0.0002472428 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797229 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.797229 -0.000000 0.500000 0.001118 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417246122 0.0000860925 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0002621151 New energy: -10088.7417245945 LBFGS step = 0.000262115 Function value and RMS = -10088.7417245945 0.0001110880 after 1 LBFGS steps Proposed step size: 0.0003720483 New energy: -10088.7417247081 LBFGS step = 0.000372048 Function value and RMS = -10088.7417247081 0.0001238324 after 2 LBFGS steps Proposed step size: 0.0009392906 New energy: -10088.7417245535 LBFGS step = 0.000939291 Function value and RMS = -10088.7417245535 0.0005788005 after 3 LBFGS steps Proposed step size: 0.0002181344 New energy: -10088.7417248664 LBFGS step = 0.000218134 Function value and RMS = -10088.7417248664 0.0001028201 after 4 LBFGS steps Proposed step size: 0.0000157583 New energy: -10088.7417247817 LBFGS step = 0.000015758 Function value and RMS = -10088.7417247817 0.0000812281 after 5 LBFGS steps Proposed step size: 0.0001705929 New energy: -10088.7417248394 LBFGS step = 0.000170593 Function value and RMS = -10088.7417248394 0.0001035728 after 6 LBFGS steps Proposed step size: 0.0003188178 New energy: -10088.7417249903 LBFGS step = 0.000318818 Function value and RMS = -10088.7417249903 0.0001614258 after 7 LBFGS steps Proposed step size: 0.0006061518 New energy: -10088.7417250155 LBFGS step = 0.000606152 Function value and RMS = -10088.7417250155 0.0001424464 after 8 LBFGS steps Proposed step size: 0.0001340964 New energy: -10088.7417250201 LBFGS step = 0.000134096 Function value and RMS = -10088.7417250201 0.0000893081 after 9 LBFGS steps Proposed step size: 0.0002022509 New energy: -10088.7417250872 LBFGS step = 0.000202251 Function value and RMS = -10088.7417250872 0.0001110546 after 10 LBFGS steps Proposed step size: 0.0002204142 New energy: -10088.7417251207 LBFGS step = 0.000220414 Function value and RMS = -10088.7417251207 0.0001508986 after 11 LBFGS steps Proposed step size: 0.0002916232 New energy: -10088.7417252436 LBFGS step = 0.000291623 Function value and RMS = -10088.7417252436 0.0001085354 after 12 LBFGS steps Proposed step size: 0.0003228621 New energy: -10088.7417252231 LBFGS step = 0.000322862 Function value and RMS = -10088.7417252231 0.0001511201 after 13 LBFGS steps Proposed step size: 0.0002403377 New energy: -10088.7417252613 LBFGS step = 0.000240338 Function value and RMS = -10088.7417252613 0.0001129437 after 14 LBFGS steps Proposed step size: 0.0000599466 New energy: -10088.7417253098 LBFGS step = 0.000059947 Function value and RMS = -10088.7417253098 0.0001025925 after 15 LBFGS steps Proposed step size: 0.0002982832 New energy: -10088.7417253917 LBFGS step = 0.000298283 Function value and RMS = -10088.7417253917 0.0002163235 after 16 LBFGS steps Proposed step size: 0.0002453492 New energy: -10088.7417253964 LBFGS step = 0.000245349 Function value and RMS = -10088.7417253964 0.0001165183 after 17 LBFGS steps Proposed step size: 0.0000984979 New energy: -10088.7417253954 LBFGS step = 0.000098498 Function value and RMS = -10088.7417253954 0.0001000839 after 18 LBFGS steps Proposed step size: 0.0004102691 New energy: -10088.7417255202 LBFGS step = 0.000410269 Function value and RMS = -10088.7417255202 0.0001622322 after 19 LBFGS steps Proposed step size: 0.0003912600 New energy: -10088.7417255249 LBFGS step = 0.000391260 Function value and RMS = -10088.7417255249 0.0001818245 after 20 LBFGS steps Proposed step size: 0.0000513170 New energy: -10088.7417255566 LBFGS step = 0.000051317 Function value and RMS = -10088.7417255566 0.0000951891 after 21 LBFGS steps Proposed step size: 0.0000469298 New energy: -10088.7417256106 LBFGS step = 0.000046930 Function value and RMS = -10088.7417256106 0.0000859715 after 22 LBFGS steps Proposed step size: 0.0001680646 New energy: -10088.7417256488 LBFGS step = 0.000168065 Function value and RMS = -10088.7417256488 0.0001113919 after 23 LBFGS steps Proposed step size: 0.0004563479 New energy: -10088.7417257307 LBFGS step = 0.000456348 Function value and RMS = -10088.7417257307 0.0002919860 after 24 LBFGS steps Proposed step size: 0.0002523360 New energy: -10088.7417256981 LBFGS step = 0.000252336 Function value and RMS = -10088.7417256981 0.0001095783 after 25 LBFGS steps Proposed step size: 0.0001535436 New energy: -10088.7417257046 LBFGS step = 0.000153544 Function value and RMS = -10088.7417257046 0.0000869968 after 26 LBFGS steps Proposed step size: 0.0002333227 New energy: -10088.7417257708 LBFGS step = 0.000233323 Function value and RMS = -10088.7417257708 0.0001059922 after 27 LBFGS steps Proposed step size: 0.0003154945 New energy: -10088.7417258611 LBFGS step = 0.000315494 Function value and RMS = -10088.7417258611 0.0001546491 after 28 LBFGS steps Proposed step size: 0.0004447189 New energy: -10088.7417258434 LBFGS step = 0.000444719 Function value and RMS = -10088.7417258434 0.0001436229 after 29 LBFGS steps Proposed step size: 0.0000105694 New energy: -10088.7417259458 LBFGS step = 0.000010569 Function value and RMS = -10088.7417259458 0.0000831867 after 30 LBFGS steps Proposed step size: 0.0000323690 New energy: -10088.7417260036 LBFGS step = 0.000032369 Function value and RMS = -10088.7417260036 0.0001013951 after 31 LBFGS steps Proposed step size: 0.0001440956 New energy: -10088.7417260595 LBFGS step = 0.000144096 Function value and RMS = -10088.7417260595 0.0001330224 after 32 LBFGS steps Proposed step size: 0.0003611290 New energy: -10088.7417260483 LBFGS step = 0.000361129 Function value and RMS = -10088.7417260483 0.0001140274 after 33 LBFGS steps Proposed step size: 0.0002855223 New energy: -10088.7417260902 LBFGS step = 0.000285522 Function value and RMS = -10088.7417260902 0.0001183544 after 34 LBFGS steps Proposed step size: 0.0002255869 New energy: -10088.7417261126 LBFGS step = 0.000225587 Function value and RMS = -10088.7417261126 0.0001043588 after 35 LBFGS steps Proposed step size: 0.0001431027 New energy: -10088.7417262029 LBFGS step = 0.000143103 Function value and RMS = -10088.7417262029 0.0001090523 after 36 LBFGS steps Proposed step size: 0.0003003053 New energy: -10088.7417262280 LBFGS step = 0.000300305 Function value and RMS = -10088.7417262280 0.0001955931 after 37 LBFGS steps Proposed step size: 0.0000232036 New energy: -10088.7417262588 LBFGS step = 0.000023204 Function value and RMS = -10088.7417262588 0.0000904991 after 38 LBFGS steps Proposed step size: 0.0000253847 New energy: -10088.7417263081 LBFGS step = 0.000025385 Function value and RMS = -10088.7417263081 0.0000925364 after 39 LBFGS steps Proposed step size: 0.0001121454 New energy: -10088.7417263351 LBFGS step = 0.000112145 Function value and RMS = -10088.7417263351 0.0001068184 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0017139087 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001068 Beginning of optimization cycle 109. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78399 -7.79718 -7.77081 -10088.741730217822 -10088.741730236448 -10088.741726335138 Predicted gradient component = 0.0000093132 Function value and RMS = -7.7971822792 0.0006514913 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0422214616 ,factor on device: 0.0422214616 ,G norm: 0.0422214616 Proposed step size: 0.0042221462 D,D2,D3,E+,E-,E = -7.80169 -7.79714 -7.80624 -10088.741730224341 -10088.741730247624 -10088.741726335138 Predicted gradient component = 0.0000116415 New energy: -7.7971379776 LBFGS step = 0.000178265 Function value and RMS = -7.7971379776 0.0098183532 after 1 LBFGS steps Eigenvalue % change = 0.000568177 Proposed step size: 0.000162155 D,D2,D3,E+,E-,E = -7.79610 -7.79718 -7.79502 -10088.741730213165 -10088.741730253212 -10088.741726335138 Predicted gradient component = 0.0000200234 New energy: -7.7971826606 LBFGS step = 0.000162155 Function value and RMS = -7.7971826606 0.0003075031 after 2 LBFGS steps Eigenvalue % change = 0.000573065 Proposed step size: 0.000005133 D,D2,D3,E+,E-,E = -7.81566 -7.79718 -7.83414 -10088.741730232723 -10088.741730253212 -10088.741726335138 Predicted gradient component = 0.0000102445 New energy: -7.7971827271 LBFGS step = 0.000005133 Function value and RMS = -7.7971827271 0.0002611486 after 3 LBFGS steps Eigenvalue % change = 0.000000853 Diagonal inverse Hessian elements = 0.0007611486 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.797183 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.797183 -0.000000 0.500000 0.000327 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417263463 0.0001068184 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0004152738 New energy: -10088.7417263063 LBFGS step = 0.000415274 Function value and RMS = -10088.7417263063 0.0002956375 after 1 LBFGS steps Proposed step size: 0.0000646379 New energy: -10088.7417263919 LBFGS step = 0.000064638 Function value and RMS = -10088.7417263919 0.0000998800 after 2 LBFGS steps Proposed step size: 0.0001047624 New energy: -10088.7417264171 LBFGS step = 0.000104762 Function value and RMS = -10088.7417264171 0.0000770018 after 3 LBFGS steps Proposed step size: 0.0001922668 New energy: -10088.7417264367 LBFGS step = 0.000192267 Function value and RMS = -10088.7417264367 0.0000994928 after 4 LBFGS steps Proposed step size: 0.0002393398 New energy: -10088.7417264497 LBFGS step = 0.000239340 Function value and RMS = -10088.7417264497 0.0001081742 after 5 LBFGS steps Proposed step size: 0.0005456220 New energy: -10088.7417264637 LBFGS step = 0.000545622 Function value and RMS = -10088.7417264637 0.0004244810 after 6 LBFGS steps Proposed step size: 0.0001481938 New energy: -10088.7417265447 LBFGS step = 0.000148194 Function value and RMS = -10088.7417265447 0.0000857945 after 7 LBFGS steps Proposed step size: 0.0000241694 New energy: -10088.7417265885 LBFGS step = 0.000024169 Function value and RMS = -10088.7417265885 0.0000687918 after 8 LBFGS steps Proposed step size: 0.0000816522 New energy: -10088.7417266639 LBFGS step = 0.000081652 Function value and RMS = -10088.7417266639 0.0000969756 after 9 LBFGS steps Proposed step size: 0.0002116687 New energy: -10088.7417266117 LBFGS step = 0.000211669 Function value and RMS = -10088.7417266117 0.0001203093 after 10 LBFGS steps Proposed step size: 0.0005757262 New energy: -10088.7417266527 LBFGS step = 0.000575726 Function value and RMS = -10088.7417266527 0.0002866744 after 11 LBFGS steps Proposed step size: 0.0000554402 New energy: -10088.7417266844 LBFGS step = 0.000055440 Function value and RMS = -10088.7417266844 0.0000753693 after 12 LBFGS steps Proposed step size: 0.0000338436 New energy: -10088.7417267067 LBFGS step = 0.000033844 Function value and RMS = -10088.7417267067 0.0000694178 after 13 LBFGS steps Proposed step size: 0.0001384850 New energy: -10088.7417268092 LBFGS step = 0.000138485 Function value and RMS = -10088.7417268092 0.0000948317 after 14 LBFGS steps Proposed step size: 0.0002155652 New energy: -10088.7417267440 LBFGS step = 0.000215565 Function value and RMS = -10088.7417267440 0.0001413942 after 15 LBFGS steps Proposed step size: 0.0003425389 New energy: -10088.7417268483 LBFGS step = 0.000342539 Function value and RMS = -10088.7417268483 0.0001300250 after 16 LBFGS steps Proposed step size: 0.0000510498 New energy: -10088.7417268008 LBFGS step = 0.000051050 Function value and RMS = -10088.7417268008 0.0000789895 after 17 LBFGS steps Proposed step size: 0.0000932487 New energy: -10088.7417268520 LBFGS step = 0.000093249 Function value and RMS = -10088.7417268520 0.0001047473 after 18 LBFGS steps Proposed step size: 0.0001373799 New energy: -10088.7417269414 LBFGS step = 0.000137380 Function value and RMS = -10088.7417269414 0.0001250593 after 19 LBFGS steps Proposed step size: 0.0003468810 New energy: -10088.7417269638 LBFGS step = 0.000346881 Function value and RMS = -10088.7417269638 0.0001156013 after 20 LBFGS steps Proposed step size: 0.0002610990 New energy: -10088.7417270374 LBFGS step = 0.000261099 Function value and RMS = -10088.7417270374 0.0001472253 after 21 LBFGS steps Proposed step size: 0.0001583954 New energy: -10088.7417270346 LBFGS step = 0.000158395 Function value and RMS = -10088.7417270346 0.0001082145 after 22 LBFGS steps Proposed step size: 0.0001504559 New energy: -10088.7417270625 LBFGS step = 0.000150456 Function value and RMS = -10088.7417270625 0.0001060346 after 23 LBFGS steps Proposed step size: 0.0002181444 New energy: -10088.7417270783 LBFGS step = 0.000218144 Function value and RMS = -10088.7417270783 0.0001475963 after 24 LBFGS steps Proposed step size: 0.0002715851 New energy: -10088.7417271975 LBFGS step = 0.000271585 Function value and RMS = -10088.7417271975 0.0001088554 after 25 LBFGS steps Proposed step size: 0.0001546011 New energy: -10088.7417272488 LBFGS step = 0.000154601 Function value and RMS = -10088.7417272488 0.0000957439 after 26 LBFGS steps Proposed step size: 0.0002705428 New energy: -10088.7417272376 LBFGS step = 0.000270543 Function value and RMS = -10088.7417272376 0.0001434634 after 27 LBFGS steps Proposed step size: 0.0002438867 New energy: -10088.7417273289 LBFGS step = 0.000243887 Function value and RMS = -10088.7417273289 0.0001534688 after 28 LBFGS steps Proposed step size: 0.0000621049 New energy: -10088.7417273177 LBFGS step = 0.000062105 Function value and RMS = -10088.7417273177 0.0000970722 after 29 LBFGS steps Proposed step size: 0.0002073982 New energy: -10088.7417273698 LBFGS step = 0.000207398 Function value and RMS = -10088.7417273698 0.0000967880 after 30 LBFGS steps Proposed step size: 0.0001463781 New energy: -10088.7417273885 LBFGS step = 0.000146378 Function value and RMS = -10088.7417273885 0.0001127963 after 31 LBFGS steps Proposed step size: 0.0003786598 New energy: -10088.7417274341 LBFGS step = 0.000378660 Function value and RMS = -10088.7417274341 0.0001083292 after 32 LBFGS steps Proposed step size: 0.0003128993 New energy: -10088.7417274471 LBFGS step = 0.000312899 Function value and RMS = -10088.7417274471 0.0002500672 after 33 LBFGS steps Proposed step size: 0.0000159517 New energy: -10088.7417274462 LBFGS step = 0.000015952 Function value and RMS = -10088.7417274462 0.0001024988 after 34 LBFGS steps Proposed step size: 0.0000294358 New energy: -10088.7417275058 LBFGS step = 0.000029436 Function value and RMS = -10088.7417275058 0.0000746036 after 35 LBFGS steps Proposed step size: 0.0001207806 New energy: -10088.7417276222 LBFGS step = 0.000120781 Function value and RMS = -10088.7417276222 0.0000940318 after 36 LBFGS steps Proposed step size: 0.0002551144 New energy: -10088.7417276194 LBFGS step = 0.000255114 Function value and RMS = -10088.7417276194 0.0001051542 after 37 LBFGS steps Proposed step size: 0.0006323265 New energy: -10088.7417274155 LBFGS step = 0.000632326 Function value and RMS = -10088.7417274155 0.0005059479 after 38 LBFGS steps Proposed step size: 0.0001344408 New energy: -10088.7417276911 LBFGS step = 0.000134441 Function value and RMS = -10088.7417276911 0.0000861971 after 39 LBFGS steps Proposed step size: 0.0000248590 New energy: -10088.7417277154 LBFGS step = 0.000024859 Function value and RMS = -10088.7417277154 0.0000645430 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006748845 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000645 Beginning of optimization cycle 110. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.67503 -7.79699 -7.55306 -10088.741731561720 -10088.741731544025 -10088.741727715358 Predicted gradient component = -0.0000088476 Function value and RMS = -7.7969939260 0.0008211818 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0532186613 ,factor on device: 0.0532186613 ,G norm: 0.0532186613 Proposed step size: 0.0053218661 D,D2,D3,E+,E-,E = -7.69552 -7.79684 -7.59419 -10088.741731571034 -10088.741731555201 -10088.741727715358 Predicted gradient component = -0.0000079162 New energy: -7.7968420758 LBFGS step = 0.000283223 Function value and RMS = -7.7968420758 0.0183899460 after 1 LBFGS steps Eigenvalue % change = 0.001947586 Proposed step size: 0.000269187 D,D2,D3,E+,E-,E = -7.67782 -7.79699 -7.55865 -10088.741731571965 -10088.741731536575 -10088.741727715358 Predicted gradient component = -0.0000176951 New energy: -7.7969943338 LBFGS step = 0.000269187 Function value and RMS = -7.7969943338 0.0002421181 after 2 LBFGS steps Eigenvalue % change = 0.001952777 Proposed step size: 0.000003552 D,D2,D3,E+,E-,E = -7.67224 -7.79699 -7.54748 -10088.741731555201 -10088.741731547751 -10088.741727715358 Predicted gradient component = -0.0000037253 New energy: -7.7969943876 LBFGS step = 0.000003552 Function value and RMS = -7.7969943876 0.0002223347 after 3 LBFGS steps Eigenvalue % change = 0.000000690 Diagonal inverse Hessian elements = 0.0012318616 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.796994 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.796994 -0.000000 0.500000 0.000135 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417276856 0.0000645430 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001771331 New energy: -10088.7417277498 LBFGS step = 0.000177133 Function value and RMS = -10088.7417277498 0.0000819562 after 1 LBFGS steps Proposed step size: 0.0002101105 New energy: -10088.7417277517 LBFGS step = 0.000210110 Function value and RMS = -10088.7417277517 0.0001144630 after 2 LBFGS steps Proposed step size: 0.0004794903 New energy: -10088.7417277452 LBFGS step = 0.000479490 Function value and RMS = -10088.7417277452 0.0001521253 after 3 LBFGS steps Proposed step size: 0.0000497510 New energy: -10088.7417278197 LBFGS step = 0.000049751 Function value and RMS = -10088.7417278197 0.0000836578 after 4 LBFGS steps Proposed step size: 0.0000554599 New energy: -10088.7417278364 LBFGS step = 0.000055460 Function value and RMS = -10088.7417278364 0.0000971806 after 5 LBFGS steps Proposed step size: 0.0001687298 New energy: -10088.7417279026 LBFGS step = 0.000168730 Function value and RMS = -10088.7417279026 0.0001195168 after 6 LBFGS steps Proposed step size: 0.0004371533 New energy: -10088.7417279352 LBFGS step = 0.000437153 Function value and RMS = -10088.7417279352 0.0002611924 after 7 LBFGS steps Proposed step size: 0.0000876830 New energy: -10088.7417279910 LBFGS step = 0.000087683 Function value and RMS = -10088.7417279910 0.0000938987 after 8 LBFGS steps Proposed step size: 0.0001112533 New energy: -10088.7417279631 LBFGS step = 0.000111253 Function value and RMS = -10088.7417279631 0.0000802770 after 9 LBFGS steps Proposed step size: 0.0001868517 New energy: -10088.7417280916 LBFGS step = 0.000186852 Function value and RMS = -10088.7417280916 0.0001024637 after 10 LBFGS steps Proposed step size: 0.0003173908 New energy: -10088.7417280357 LBFGS step = 0.000317391 Function value and RMS = -10088.7417280357 0.0001537647 after 11 LBFGS steps Proposed step size: 0.0004074055 New energy: -10088.7417281130 LBFGS step = 0.000407406 Function value and RMS = -10088.7417281130 0.0001356584 after 12 LBFGS steps Proposed step size: 0.0000334514 New energy: -10088.7417281047 LBFGS step = 0.000033451 Function value and RMS = -10088.7417281047 0.0000827050 after 13 LBFGS steps Proposed step size: 0.0000574460 New energy: -10088.7417281372 LBFGS step = 0.000057446 Function value and RMS = -10088.7417281372 0.0001068949 after 14 LBFGS steps Proposed step size: 0.0001260484 New energy: -10088.7417281512 LBFGS step = 0.000126048 Function value and RMS = -10088.7417281512 0.0001278965 after 15 LBFGS steps Proposed step size: 0.0003320583 New energy: -10088.7417282658 LBFGS step = 0.000332058 Function value and RMS = -10088.7417282658 0.0001115295 after 16 LBFGS steps Proposed step size: 0.0003580270 New energy: -10088.7417282546 LBFGS step = 0.000358027 Function value and RMS = -10088.7417282546 0.0001633703 after 17 LBFGS steps Proposed step size: 0.0001671574 New energy: -10088.7417283347 LBFGS step = 0.000167157 Function value and RMS = -10088.7417283347 0.0000977424 after 18 LBFGS steps Proposed step size: 0.0001624351 New energy: -10088.7417283785 LBFGS step = 0.000162435 Function value and RMS = -10088.7417283785 0.0000957783 after 19 LBFGS steps Proposed step size: 0.0002106994 New energy: -10088.7417284762 LBFGS step = 0.000210699 Function value and RMS = -10088.7417284762 0.0001124865 after 20 LBFGS steps Proposed step size: 0.0003937951 New energy: -10088.7417284315 LBFGS step = 0.000393795 Function value and RMS = -10088.7417284315 0.0002055484 after 21 LBFGS steps Proposed step size: 0.0000080716 New energy: -10088.7417284362 LBFGS step = 0.000008072 Function value and RMS = -10088.7417284362 0.0000858468 after 22 LBFGS steps Proposed step size: 0.0000284369 New energy: -10088.7417284241 LBFGS step = 0.000028437 Function value and RMS = -10088.7417284241 0.0000848953 after 23 LBFGS steps Proposed step size: 0.0001298639 New energy: -10088.7417285070 LBFGS step = 0.000129864 Function value and RMS = -10088.7417285070 0.0001074620 after 24 LBFGS steps Proposed step size: 0.0003117305 New energy: -10088.7417285470 LBFGS step = 0.000311731 Function value and RMS = -10088.7417285470 0.0001316094 after 25 LBFGS steps Proposed step size: 0.0007255321 New energy: -10088.7417285312 LBFGS step = 0.000725532 Function value and RMS = -10088.7417285312 0.0003309066 after 26 LBFGS steps Proposed step size: 0.0001093807 New energy: -10088.7417285582 LBFGS step = 0.000109381 Function value and RMS = -10088.7417285582 0.0000844142 after 27 LBFGS steps Proposed step size: 0.0000292019 New energy: -10088.7417286448 LBFGS step = 0.000029202 Function value and RMS = -10088.7417286448 0.0000724931 after 28 LBFGS steps Proposed step size: 0.0001741256 New energy: -10088.7417287081 LBFGS step = 0.000174126 Function value and RMS = -10088.7417287081 0.0000976214 after 29 LBFGS steps Proposed step size: 0.0002586025 New energy: -10088.7417286886 LBFGS step = 0.000258602 Function value and RMS = -10088.7417286886 0.0001408485 after 30 LBFGS steps Proposed step size: 0.0004666317 New energy: -10088.7417287510 LBFGS step = 0.000466632 Function value and RMS = -10088.7417287510 0.0001245174 after 31 LBFGS steps Proposed step size: 0.0000837020 New energy: -10088.7417288050 LBFGS step = 0.000083702 Function value and RMS = -10088.7417288050 0.0000782257 after 32 LBFGS steps Proposed step size: 0.0001227299 New energy: -10088.7417288646 LBFGS step = 0.000122730 Function value and RMS = -10088.7417288646 0.0001030693 after 33 LBFGS steps Proposed step size: 0.0001824214 New energy: -10088.7417288469 LBFGS step = 0.000182421 Function value and RMS = -10088.7417288469 0.0001390519 after 34 LBFGS steps Proposed step size: 0.0002749761 New energy: -10088.7417289028 LBFGS step = 0.000274976 Function value and RMS = -10088.7417289028 0.0000985819 after 35 LBFGS steps Proposed step size: 0.0003315463 New energy: -10088.7417288925 LBFGS step = 0.000331546 Function value and RMS = -10088.7417288925 0.0001360136 after 36 LBFGS steps Proposed step size: 0.0002805562 New energy: -10088.7417289689 LBFGS step = 0.000280556 Function value and RMS = -10088.7417289689 0.0001150299 after 37 LBFGS steps Proposed step size: 0.0000881807 New energy: -10088.7417289671 LBFGS step = 0.000088181 Function value and RMS = -10088.7417289671 0.0001044841 after 38 LBFGS steps Proposed step size: 0.0002775358 New energy: -10088.7417290499 LBFGS step = 0.000277536 Function value and RMS = -10088.7417290499 0.0002011008 after 39 LBFGS steps Proposed step size: 0.0001983168 New energy: -10088.7417291459 LBFGS step = 0.000198317 Function value and RMS = -10088.7417291459 0.0001102980 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003594234 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001103 Beginning of optimization cycle 111. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.74488 -7.79690 -7.69285 -10088.741733035073 -10088.741733001545 -10088.741729145870 Predicted gradient component = -0.0000167638 Function value and RMS = -7.7969030136 0.0004771251 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0309212409 ,factor on device: 0.0309212409 ,G norm: 0.0309212409 Proposed step size: 0.0030921241 D,D2,D3,E+,E-,E = -7.77189 -7.79690 -7.74687 -10088.741733062081 -10088.741733001545 -10088.741729145870 Predicted gradient component = -0.0000302680 New energy: -7.7968996296 LBFGS step = 0.000095612 Function value and RMS = -7.7968996296 0.0025320437 after 1 LBFGS steps Eigenvalue % change = 0.000043401 Proposed step size: 0.000063313 D,D2,D3,E+,E-,E = -7.78027 -7.79690 -7.76363 -10088.741733058356 -10088.741733013652 -10088.741729145870 Predicted gradient component = -0.0000223517 New energy: -7.7969035832 LBFGS step = 0.000063313 Function value and RMS = -7.7969035832 0.0002911811 after 2 LBFGS steps Eigenvalue % change = 0.000050707 Diagonal inverse Hessian elements = 0.0003121563 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.796904 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.796904 -0.000000 0.500000 0.000210 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417291300 0.0001102980 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000535592 New energy: -10088.7417290658 LBFGS step = 0.000053559 Function value and RMS = -10088.7417290658 0.0000903449 after 1 LBFGS steps Proposed step size: 0.0002589707 New energy: -10088.7417291338 LBFGS step = 0.000258971 Function value and RMS = -10088.7417291338 0.0001205797 after 2 LBFGS steps Proposed step size: 0.0003576934 New energy: -10088.7417292474 LBFGS step = 0.000357693 Function value and RMS = -10088.7417292474 0.0001736227 after 3 LBFGS steps Proposed step size: 0.0000339076 New energy: -10088.7417292530 LBFGS step = 0.000033908 Function value and RMS = -10088.7417292530 0.0000953308 after 4 LBFGS steps Proposed step size: 0.0001392525 New energy: -10088.7417292921 LBFGS step = 0.000139253 Function value and RMS = -10088.7417292921 0.0000819692 after 5 LBFGS steps Proposed step size: 0.0001502317 New energy: -10088.7417293685 LBFGS step = 0.000150232 Function value and RMS = -10088.7417293685 0.0000951261 after 6 LBFGS steps Proposed step size: 0.0004471509 New energy: -10088.7417292446 LBFGS step = 0.000447151 Function value and RMS = -10088.7417292446 0.0003068730 after 7 LBFGS steps Proposed step size: 0.0001054706 New energy: -10088.7417293629 LBFGS step = 0.000105471 Function value and RMS = -10088.7417293629 0.0000863088 after 8 LBFGS steps Proposed step size: 0.0000131282 New energy: -10088.7417294132 LBFGS step = 0.000013128 Function value and RMS = -10088.7417294132 0.0000706724 after 9 LBFGS steps Proposed step size: 0.0001124082 New energy: -10088.7417294756 LBFGS step = 0.000112408 Function value and RMS = -10088.7417294756 0.0000859345 after 10 LBFGS steps Proposed step size: 0.0002634256 New energy: -10088.7417294355 LBFGS step = 0.000263426 Function value and RMS = -10088.7417294355 0.0001974253 after 11 LBFGS steps Proposed step size: 0.0001327278 New energy: -10088.7417294830 LBFGS step = 0.000132728 Function value and RMS = -10088.7417294830 0.0000933952 after 12 LBFGS steps Proposed step size: 0.0001390236 New energy: -10088.7417295361 LBFGS step = 0.000139024 Function value and RMS = -10088.7417295361 0.0000695728 after 13 LBFGS steps Proposed step size: 0.0001499198 New energy: -10088.7417295333 LBFGS step = 0.000149920 Function value and RMS = -10088.7417295333 0.0000848163 after 14 LBFGS steps Proposed step size: 0.0002424779 New energy: -10088.7417295771 LBFGS step = 0.000242478 Function value and RMS = -10088.7417295771 0.0001654915 after 15 LBFGS steps Proposed step size: 0.0001829587 New energy: -10088.7417296069 LBFGS step = 0.000182959 Function value and RMS = -10088.7417296069 0.0000911523 after 16 LBFGS steps Proposed step size: 0.0001012802 New energy: -10088.7417296469 LBFGS step = 0.000101280 Function value and RMS = -10088.7417296469 0.0000751092 after 17 LBFGS steps Proposed step size: 0.0001314372 New energy: -10088.7417296581 LBFGS step = 0.000131437 Function value and RMS = -10088.7417296581 0.0001093760 after 18 LBFGS steps Proposed step size: 0.0002252173 New energy: -10088.7417296944 LBFGS step = 0.000225217 Function value and RMS = -10088.7417296944 0.0001453529 after 19 LBFGS steps Proposed step size: 0.0001174256 New energy: -10088.7417297186 LBFGS step = 0.000117426 Function value and RMS = -10088.7417297186 0.0000936253 after 20 LBFGS steps Proposed step size: 0.0002593484 New energy: -10088.7417297391 LBFGS step = 0.000259348 Function value and RMS = -10088.7417297391 0.0000873722 after 21 LBFGS steps Proposed step size: 0.0001646193 New energy: -10088.7417298453 LBFGS step = 0.000164619 Function value and RMS = -10088.7417298453 0.0001223990 after 22 LBFGS steps Proposed step size: 0.0002021241 New energy: -10088.7417298863 LBFGS step = 0.000202124 Function value and RMS = -10088.7417298863 0.0001002000 after 23 LBFGS steps Proposed step size: 0.0003647238 New energy: -10088.7417298732 LBFGS step = 0.000364724 Function value and RMS = -10088.7417298732 0.0001694616 after 24 LBFGS steps Proposed step size: 0.0002597193 New energy: -10088.7417299096 LBFGS step = 0.000259719 Function value and RMS = -10088.7417299096 0.0001103394 after 25 LBFGS steps Proposed step size: 0.0000181121 New energy: -10088.7417299505 LBFGS step = 0.000018112 Function value and RMS = -10088.7417299505 0.0000856739 after 26 LBFGS steps Proposed step size: 0.0001107973 New energy: -10088.7417299449 LBFGS step = 0.000110797 Function value and RMS = -10088.7417299449 0.0001128115 after 27 LBFGS steps Proposed step size: 0.0003145938 New energy: -10088.7417299720 LBFGS step = 0.000314594 Function value and RMS = -10088.7417299720 0.0001711077 after 28 LBFGS steps Proposed step size: 0.0000658034 New energy: -10088.7417299682 LBFGS step = 0.000065803 Function value and RMS = -10088.7417299682 0.0000882854 after 29 LBFGS steps Proposed step size: 0.0002189867 New energy: -10088.7417300381 LBFGS step = 0.000218987 Function value and RMS = -10088.7417300381 0.0000680541 after 30 LBFGS steps Proposed step size: 0.0001883603 New energy: -10088.7417300614 LBFGS step = 0.000188360 Function value and RMS = -10088.7417300614 0.0000834046 after 31 LBFGS steps Proposed step size: 0.0003211015 New energy: -10088.7417301098 LBFGS step = 0.000321102 Function value and RMS = -10088.7417301098 0.0001308557 after 32 LBFGS steps Proposed step size: 0.0004821455 New energy: -10088.7417300828 LBFGS step = 0.000482146 Function value and RMS = -10088.7417300828 0.0001970681 after 33 LBFGS steps Proposed step size: 0.0001603584 New energy: -10088.7417301890 LBFGS step = 0.000160358 Function value and RMS = -10088.7417301890 0.0000673310 after 34 LBFGS steps Proposed step size: 0.0000532053 New energy: -10088.7417301713 LBFGS step = 0.000053205 Function value and RMS = -10088.7417301713 0.0000671164 after 35 LBFGS steps Proposed step size: 0.0000626750 New energy: -10088.7417302076 LBFGS step = 0.000062675 Function value and RMS = -10088.7417302076 0.0000921346 after 36 LBFGS steps Proposed step size: 0.0002571718 New energy: -10088.7417302141 LBFGS step = 0.000257172 Function value and RMS = -10088.7417302141 0.0001686786 after 37 LBFGS steps Proposed step size: 0.0003595780 New energy: -10088.7417302374 LBFGS step = 0.000359578 Function value and RMS = -10088.7417302374 0.0000963817 after 38 LBFGS steps Proposed step size: 0.0002349842 New energy: -10088.7417302523 LBFGS step = 0.000234984 Function value and RMS = -10088.7417302523 0.0000727616 after 39 LBFGS steps Proposed step size: 0.0003617097 New energy: -10088.7417303212 LBFGS step = 0.000361710 Function value and RMS = -10088.7417303212 0.0001119250 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008877390 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001119 Beginning of optimization cycle 112. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77002 -7.79685 -7.74320 -10088.741734215990 -10088.741734196432 -10088.741730321199 Predicted gradient component = -0.0000097789 Function value and RMS = -7.7968465988 0.0002827575 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0183247799 ,factor on device: 0.0183247799 ,G norm: 0.0183247799 Proposed step size: 0.0018324780 D,D2,D3,E+,E-,E = -7.74115 -7.79685 -7.68546 -10088.741734188981 -10088.741734194569 -10088.741730321199 Predicted gradient component = 0.0000027940 New energy: -7.7968462252 LBFGS step = 0.000033580 Function value and RMS = -7.7968462252 0.0014401442 after 1 LBFGS steps Eigenvalue % change = 0.000004792 Proposed step size: 0.000016990 D,D2,D3,E+,E-,E = -7.75326 -7.79685 -7.70967 -10088.741734185256 -10088.741734210402 -10088.741730321199 Predicted gradient component = 0.0000125729 New energy: -7.7968468043 LBFGS step = 0.000016990 Function value and RMS = -7.7968468043 0.0003045048 after 2 LBFGS steps Eigenvalue % change = 0.000007428 Proposed step size: 0.000005259 D,D2,D3,E+,E-,E = -7.75792 -7.79685 -7.71899 -10088.741734184325 -10088.741734215990 -10088.741730321199 Predicted gradient component = 0.0000158325 New energy: -7.7968468933 LBFGS step = 0.000005259 Function value and RMS = -7.7968468933 0.0002138012 after 3 LBFGS steps Eigenvalue % change = 0.000001142 Diagonal inverse Hessian elements = 0.0002161195 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.796847 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.796847 0.000000 0.500000 0.000052 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417303007 0.0001119250 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0002608772 New energy: -10088.7417303147 LBFGS step = 0.000260877 Function value and RMS = -10088.7417303147 0.0001506420 after 1 LBFGS steps Proposed step size: 0.0000519071 New energy: -10088.7417303557 LBFGS step = 0.000051907 Function value and RMS = -10088.7417303557 0.0001025553 after 2 LBFGS steps Proposed step size: 0.0000763974 New energy: -10088.7417304954 LBFGS step = 0.000076397 Function value and RMS = -10088.7417304954 0.0000861665 after 3 LBFGS steps Proposed step size: 0.0001103606 New energy: -10088.7417304553 LBFGS step = 0.000110361 Function value and RMS = -10088.7417304553 0.0001187349 after 4 LBFGS steps Proposed step size: 0.0002075049 New energy: -10088.7417304572 LBFGS step = 0.000207505 Function value and RMS = -10088.7417304572 0.0001128886 after 5 LBFGS steps Proposed step size: 0.0005987549 New energy: -10088.7417305475 LBFGS step = 0.000598755 Function value and RMS = -10088.7417305475 0.0002575803 after 6 LBFGS steps Proposed step size: 0.0002969663 New energy: -10088.7417306462 LBFGS step = 0.000296966 Function value and RMS = -10088.7417306462 0.0000886689 after 7 LBFGS steps Proposed step size: 0.0000364637 New energy: -10088.7417306090 LBFGS step = 0.000036464 Function value and RMS = -10088.7417306090 0.0000772516 after 8 LBFGS steps Proposed step size: 0.0001901143 New energy: -10088.7417306341 LBFGS step = 0.000190114 Function value and RMS = -10088.7417306341 0.0001150363 after 9 LBFGS steps Proposed step size: 0.0004000743 New energy: -10088.7417306509 LBFGS step = 0.000400074 Function value and RMS = -10088.7417306509 0.0002417697 after 10 LBFGS steps Proposed step size: 0.0000072980 New energy: -10088.7417306649 LBFGS step = 0.000007298 Function value and RMS = -10088.7417306649 0.0001016309 after 11 LBFGS steps Proposed step size: 0.0001318369 New energy: -10088.7417307086 LBFGS step = 0.000131837 Function value and RMS = -10088.7417307086 0.0000772429 after 12 LBFGS steps Proposed step size: 0.0002227804 New energy: -10088.7417307775 LBFGS step = 0.000222780 Function value and RMS = -10088.7417307775 0.0001007689 after 13 LBFGS steps Proposed step size: 0.0003903719 New energy: -10088.7417307775 LBFGS step = 0.000390372 Function value and RMS = -10088.7417307775 0.0001170667 after 14 LBFGS steps Proposed step size: 0.0009387777 New energy: -10088.7417305913 LBFGS step = 0.000938778 Function value and RMS = -10088.7417305913 0.0005398601 after 15 LBFGS steps Proposed step size: 0.0002597512 New energy: -10088.7417308493 LBFGS step = 0.000259751 Function value and RMS = -10088.7417308493 0.0000936280 after 16 LBFGS steps Proposed step size: 0.0000088997 New energy: -10088.7417308390 LBFGS step = 0.000008900 Function value and RMS = -10088.7417308390 0.0000743198 after 17 LBFGS steps Proposed step size: 0.0001784773 New energy: -10088.7417309182 LBFGS step = 0.000178477 Function value and RMS = -10088.7417309182 0.0000999327 after 18 LBFGS steps Proposed step size: 0.0003420187 New energy: -10088.7417309778 LBFGS step = 0.000342019 Function value and RMS = -10088.7417309778 0.0001339511 after 19 LBFGS steps Proposed step size: 0.0008211127 New energy: -10088.7417310113 LBFGS step = 0.000821113 Function value and RMS = -10088.7417310113 0.0002624809 after 20 LBFGS steps Proposed step size: 0.0000235044 New energy: -10088.7417310840 LBFGS step = 0.000023504 Function value and RMS = -10088.7417310840 0.0000859262 after 21 LBFGS steps Proposed step size: 0.0000521959 New energy: -10088.7417311342 LBFGS step = 0.000052196 Function value and RMS = -10088.7417311342 0.0000887957 after 22 LBFGS steps Proposed step size: 0.0001942651 New energy: -10088.7417312376 LBFGS step = 0.000194265 Function value and RMS = -10088.7417312376 0.0001148826 after 23 LBFGS steps Proposed step size: 0.0004498935 New energy: -10088.7417311752 LBFGS step = 0.000449893 Function value and RMS = -10088.7417311752 0.0002274606 after 24 LBFGS steps Proposed step size: 0.0004229443 New energy: -10088.7417312395 LBFGS step = 0.000422944 Function value and RMS = -10088.7417312395 0.0001177101 after 25 LBFGS steps Proposed step size: 0.0001663760 New energy: -10088.7417312562 LBFGS step = 0.000166376 Function value and RMS = -10088.7417312562 0.0000874751 after 26 LBFGS steps Proposed step size: 0.0002848177 New energy: -10088.7417313335 LBFGS step = 0.000284818 Function value and RMS = -10088.7417313335 0.0001159166 after 27 LBFGS steps Proposed step size: 0.0003286220 New energy: -10088.7417313289 LBFGS step = 0.000328622 Function value and RMS = -10088.7417313289 0.0001924539 after 28 LBFGS steps Proposed step size: 0.0002124919 New energy: -10088.7417314276 LBFGS step = 0.000212492 Function value and RMS = -10088.7417314276 0.0001269805 after 29 LBFGS steps Proposed step size: 0.0003265514 New energy: -10088.7417313941 LBFGS step = 0.000326551 Function value and RMS = -10088.7417313941 0.0000946181 after 30 LBFGS steps Proposed step size: 0.0002226820 New energy: -10088.7417314546 LBFGS step = 0.000222682 Function value and RMS = -10088.7417314546 0.0001338084 after 31 LBFGS steps Proposed step size: 0.0003044248 New energy: -10088.7417315077 LBFGS step = 0.000304425 Function value and RMS = -10088.7417315077 0.0001223807 after 32 LBFGS steps Proposed step size: 0.0003646193 New energy: -10088.7417316167 LBFGS step = 0.000364619 Function value and RMS = -10088.7417316167 0.0001180392 after 33 LBFGS steps Proposed step size: 0.0005770528 New energy: -10088.7417315934 LBFGS step = 0.000577053 Function value and RMS = -10088.7417315934 0.0002634716 after 34 LBFGS steps Proposed step size: 0.0000279313 New energy: -10088.7417317349 LBFGS step = 0.000027931 Function value and RMS = -10088.7417317349 0.0001056714 after 35 LBFGS steps Proposed step size: 0.0000155071 New energy: -10088.7417317322 LBFGS step = 0.000015507 Function value and RMS = -10088.7417317322 0.0000976111 after 36 LBFGS steps Proposed step size: 0.0002193202 New energy: -10088.7417318709 LBFGS step = 0.000219320 Function value and RMS = -10088.7417318709 0.0001271685 after 37 LBFGS steps Proposed step size: 0.0004631500 New energy: -10088.7417318383 LBFGS step = 0.000463150 Function value and RMS = -10088.7417318383 0.0002250754 after 38 LBFGS steps Proposed step size: 0.0004144616 New energy: -10088.7417319361 LBFGS step = 0.000414462 Function value and RMS = -10088.7417319361 0.0001233635 after 39 LBFGS steps Proposed step size: 0.0003588984 New energy: -10088.7417319436 LBFGS step = 0.000358898 Function value and RMS = -10088.7417319436 0.0000999010 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007611633 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000999 Beginning of optimization cycle 113. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.76630 -7.79700 -7.73560 -10088.741735835560 -10088.741735817865 -10088.741731943563 Predicted gradient component = -0.0000088476 Function value and RMS = -7.7969990530 0.0014323922 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0928296220 ,factor on device: 0.0928296220 ,G norm: 0.0928296220 Proposed step size: 0.0092829622 D,D2,D3,E+,E-,E = -7.79796 -7.79561 -7.80031 -10088.741735834628 -10088.741735850461 -10088.741731943563 Predicted gradient component = 0.0000079162 New energy: -7.7956135939 Function increased from -7.7969990530 to -7.7956135939 - reducing step size to 0.0000861734 D,D2,D3,E+,E-,E = -7.75699 -7.79699 -7.71698 -10088.741735840216 -10088.741735803895 -10088.741731943563 Predicted gradient component = -0.0000181608 New energy: -7.7969923933 LBFGS step = 0.000086173 Function value and RMS = -7.7969923933 0.0041936896 after 1 LBFGS steps Eigenvalue % change = 0.000085413 Proposed step size: 0.000060732 D,D2,D3,E+,E-,E = -7.75699 -7.79700 -7.71697 -10088.741735834628 -10088.741735809483 -10088.741731943563 Predicted gradient component = -0.0000125729 New energy: -7.7970003249 LBFGS step = 0.000060732 Function value and RMS = -7.7970003249 0.0003464593 after 2 LBFGS steps Eigenvalue % change = 0.000101726 Proposed step size: 0.000005224 D,D2,D3,E+,E-,E = -7.76071 -7.79700 -7.72442 -10088.741735855117 -10088.741735792719 -10088.741731943563 Predicted gradient component = -0.0000311993 New energy: -7.7970004130 LBFGS step = 0.000005224 Function value and RMS = -7.7970004130 0.0002888113 after 3 LBFGS steps Eigenvalue % change = 0.000001130 Diagonal inverse Hessian elements = 0.0005202452 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.797000 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797000 0.000000 0.500000 0.000025 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417319212 0.0000999010 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0004039867 New energy: -10088.7417319547 LBFGS step = 0.000403987 Function value and RMS = -10088.7417319547 0.0001401593 after 1 LBFGS steps Proposed step size: 0.0004791980 New energy: -10088.7417320302 LBFGS step = 0.000479198 Function value and RMS = -10088.7417320302 0.0002039768 after 2 LBFGS steps Proposed step size: 0.0001030082 New energy: -10088.7417320739 LBFGS step = 0.000103008 Function value and RMS = -10088.7417320739 0.0001176257 after 3 LBFGS steps Proposed step size: 0.0001155201 New energy: -10088.7417321447 LBFGS step = 0.000115520 Function value and RMS = -10088.7417321447 0.0001064599 after 4 LBFGS steps Proposed step size: 0.0001848080 New energy: -10088.7417321745 LBFGS step = 0.000184808 Function value and RMS = -10088.7417321745 0.0001316028 after 5 LBFGS steps Proposed step size: 0.0005976737 New energy: -10088.7417322220 LBFGS step = 0.000597674 Function value and RMS = -10088.7417322220 0.0002167974 after 6 LBFGS steps Proposed step size: 0.0003624335 New energy: -10088.7417322872 LBFGS step = 0.000362434 Function value and RMS = -10088.7417322872 0.0001277036 after 7 LBFGS steps Proposed step size: 0.0002347434 New energy: -10088.7417323627 LBFGS step = 0.000234743 Function value and RMS = -10088.7417323627 0.0001107880 after 8 LBFGS steps Proposed step size: 0.0003558567 New energy: -10088.7417323887 LBFGS step = 0.000355857 Function value and RMS = -10088.7417323887 0.0001382757 after 9 LBFGS steps Proposed step size: 0.0004131133 New energy: -10088.7417323794 LBFGS step = 0.000413113 Function value and RMS = -10088.7417323794 0.0001987681 after 10 LBFGS steps Proposed step size: 0.0001717927 New energy: -10088.7417325359 LBFGS step = 0.000171793 Function value and RMS = -10088.7417325359 0.0001194258 after 11 LBFGS steps Proposed step size: 0.0001936412 New energy: -10088.7417325238 LBFGS step = 0.000193641 Function value and RMS = -10088.7417325238 0.0001037700 after 12 LBFGS steps Proposed step size: 0.0002014160 New energy: -10088.7417325769 LBFGS step = 0.000201416 Function value and RMS = -10088.7417325769 0.0001293368 after 13 LBFGS steps Proposed step size: 0.0005322733 New energy: -10088.7417326281 LBFGS step = 0.000532273 Function value and RMS = -10088.7417326281 0.0001619664 after 14 LBFGS steps Proposed step size: 0.0005074298 New energy: -10088.7417327492 LBFGS step = 0.000507430 Function value and RMS = -10088.7417327492 0.0001856896 after 15 LBFGS steps Proposed step size: 0.0001676560 New energy: -10088.7417327808 LBFGS step = 0.000167656 Function value and RMS = -10088.7417327808 0.0001087002 after 16 LBFGS steps Proposed step size: 0.0001796970 New energy: -10088.7417328246 LBFGS step = 0.000179697 Function value and RMS = -10088.7417328246 0.0001142181 after 17 LBFGS steps Proposed step size: 0.0002414876 New energy: -10088.7417329038 LBFGS step = 0.000241488 Function value and RMS = -10088.7417329038 0.0001342926 after 18 LBFGS steps Proposed step size: 0.0006893033 New energy: -10088.7417328795 LBFGS step = 0.000689303 Function value and RMS = -10088.7417328795 0.0003333529 after 19 LBFGS steps Proposed step size: 0.0000960114 New energy: -10088.7417329727 LBFGS step = 0.000096011 Function value and RMS = -10088.7417329727 0.0001113241 after 20 LBFGS steps Proposed step size: 0.0000654952 New energy: -10088.7417329531 LBFGS step = 0.000065495 Function value and RMS = -10088.7417329531 0.0000929242 after 21 LBFGS steps Proposed step size: 0.0002433172 New energy: -10088.7417329680 LBFGS step = 0.000243317 Function value and RMS = -10088.7417329680 0.0001240583 after 22 LBFGS steps Proposed step size: 0.0004290293 New energy: -10088.7417331142 LBFGS step = 0.000429029 Function value and RMS = -10088.7417331142 0.0001638778 after 23 LBFGS steps Proposed step size: 0.0007599679 New energy: -10088.7417331981 LBFGS step = 0.000759968 Function value and RMS = -10088.7417331981 0.0001982530 after 24 LBFGS steps Proposed step size: 0.0000911870 New energy: -10088.7417331869 LBFGS step = 0.000091187 Function value and RMS = -10088.7417331869 0.0000998673 after 25 LBFGS steps Proposed step size: 0.0001167277 New energy: -10088.7417332381 LBFGS step = 0.000116728 Function value and RMS = -10088.7417332381 0.0001209100 after 26 LBFGS steps Proposed step size: 0.0002194240 New energy: -10088.7417332241 LBFGS step = 0.000219424 Function value and RMS = -10088.7417332241 0.0001438052 after 27 LBFGS steps Proposed step size: 0.0007010733 New energy: -10088.7417332819 LBFGS step = 0.000701073 Function value and RMS = -10088.7417332819 0.0003503932 after 28 LBFGS steps Proposed step size: 0.0001930161 New energy: -10088.7417334318 LBFGS step = 0.000193016 Function value and RMS = -10088.7417334318 0.0001155759 after 29 LBFGS steps Proposed step size: 0.0001357074 New energy: -10088.7417334449 LBFGS step = 0.000135707 Function value and RMS = -10088.7417334449 0.0000914553 after 30 LBFGS steps Proposed step size: 0.0002784125 New energy: -10088.7417334747 LBFGS step = 0.000278413 Function value and RMS = -10088.7417334747 0.0001196596 after 31 LBFGS steps Proposed step size: 0.0003985950 New energy: -10088.7417334905 LBFGS step = 0.000398595 Function value and RMS = -10088.7417334905 0.0001379357 after 32 LBFGS steps Proposed step size: 0.0008756727 New energy: -10088.7417334821 LBFGS step = 0.000875673 Function value and RMS = -10088.7417334821 0.0004408756 after 33 LBFGS steps Proposed step size: 0.0001636773 New energy: -10088.7417336330 LBFGS step = 0.000163677 Function value and RMS = -10088.7417336330 0.0000971633 after 34 LBFGS steps Proposed step size: 0.0000257368 New energy: -10088.7417336646 LBFGS step = 0.000025737 Function value and RMS = -10088.7417336646 0.0000761004 after 35 LBFGS steps Proposed step size: 0.0001203252 New energy: -10088.7417337084 LBFGS step = 0.000120325 Function value and RMS = -10088.7417337084 0.0001055266 after 36 LBFGS steps Proposed step size: 0.0002784826 New energy: -10088.7417337270 LBFGS step = 0.000278483 Function value and RMS = -10088.7417337270 0.0001397967 after 37 LBFGS steps Proposed step size: 0.0007463207 New energy: -10088.7417337354 LBFGS step = 0.000746321 Function value and RMS = -10088.7417337354 0.0002495840 after 38 LBFGS steps Proposed step size: 0.0001229438 New energy: -10088.7417337932 LBFGS step = 0.000122944 Function value and RMS = -10088.7417337932 0.0000995469 after 39 LBFGS steps Proposed step size: 0.0001499763 New energy: -10088.7417338695 LBFGS step = 0.000149976 Function value and RMS = -10088.7417338695 0.0001051742 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007040993 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001052 Beginning of optimization cycle 114. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.86874 -7.79764 -7.93985 -10088.741737852804 -10088.741737755015 -10088.741733869538 Predicted gradient component = -0.0000488944 Function value and RMS = -7.7976396252 0.0008831431 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0572342164 ,factor on device: 0.0572342164 ,G norm: 0.0572342164 Proposed step size: 0.0057234216 D,D2,D3,E+,E-,E = -7.87433 -7.79753 -7.95113 -10088.741737872362 -10088.741737741046 -10088.741733869538 Predicted gradient component = -0.0000656582 New energy: -7.7975298496 LBFGS step = 0.000327576 Function value and RMS = -7.7975298496 0.0143172629 after 1 LBFGS steps Eigenvalue % change = 0.001407825 Proposed step size: 0.000295538 D,D2,D3,E+,E-,E = -7.82777 -7.79764 -7.85789 -10088.741737831384 -10088.741737735458 -10088.741733869538 Predicted gradient component = -0.0000479631 New energy: -7.7976406747 LBFGS step = 0.000295538 Function value and RMS = -7.7976406747 0.0004362874 after 2 LBFGS steps Eigenvalue % change = 0.001421264 Proposed step size: 0.000008864 D,D2,D3,E+,E-,E = -7.83056 -7.79764 -7.86348 -10088.741737834178 -10088.741737735458 -10088.741733869538 Predicted gradient component = -0.0000493601 New energy: -7.7976408734 LBFGS step = 0.000008864 Function value and RMS = -7.7976408734 0.0003473436 after 3 LBFGS steps Eigenvalue % change = 0.000002549 Proposed step size: 0.000052324 D,D2,D3,E+,E-,E = -7.85477 -7.79764 -7.91191 -10088.741737845354 -10088.741737748496 -10088.741733869538 Predicted gradient component = -0.0000484288 New energy: -7.7976412897 LBFGS step = 0.000052324 Function value and RMS = -7.7976412897 0.0006649704 after 4 LBFGS steps Eigenvalue % change = 0.000005339 Proposed step size: 0.000030985 D,D2,D3,E+,E-,E = -7.84826 -7.79764 -7.89887 -10088.741737841628 -10088.741737745702 -10088.741733869538 Predicted gradient component = -0.0000479631 New energy: -7.7976413630 LBFGS step = 0.000030985 Function value and RMS = -7.7976413630 0.0008160121 after 5 LBFGS steps Eigenvalue % change = 0.000000939 Proposed step size: 0.000012875 D,D2,D3,E+,E-,E = -7.84826 -7.79764 -7.89887 -10088.741737850010 -10088.741737737320 -10088.741733869538 Predicted gradient component = -0.0000563450 New energy: -7.7976415835 LBFGS step = 0.000012875 Function value and RMS = -7.7976415835 0.0002957745 after 6 LBFGS steps Eigenvalue % change = 0.000002829 Diagonal inverse Hessian elements = 0.0001750937 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.797642 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797642 0.000000 0.500000 0.000048 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417338518 0.0001051742 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0002678048 New energy: -10088.7417338770 LBFGS step = 0.000267805 Function value and RMS = -10088.7417338770 0.0001291706 after 1 LBFGS steps Proposed step size: 0.0005566623 New energy: -10088.7417339887 LBFGS step = 0.000556662 Function value and RMS = -10088.7417339887 0.0002231813 after 2 LBFGS steps Proposed step size: 0.0006234440 New energy: -10088.7417340623 LBFGS step = 0.000623444 Function value and RMS = -10088.7417340623 0.0001399221 after 3 LBFGS steps Proposed step size: 0.0000735393 New energy: -10088.7417340931 LBFGS step = 0.000073539 Function value and RMS = -10088.7417340931 0.0000918324 after 4 LBFGS steps Proposed step size: 0.0001677176 New energy: -10088.7417341582 LBFGS step = 0.000167718 Function value and RMS = -10088.7417341582 0.0001268146 after 5 LBFGS steps Proposed step size: 0.0002796393 New energy: -10088.7417341704 LBFGS step = 0.000279639 Function value and RMS = -10088.7417341704 0.0001729614 after 6 LBFGS steps Proposed step size: 0.0002748890 New energy: -10088.7417341992 LBFGS step = 0.000274889 Function value and RMS = -10088.7417341992 0.0001344375 after 7 LBFGS steps Proposed step size: 0.0006931997 New energy: -10088.7417342942 LBFGS step = 0.000693200 Function value and RMS = -10088.7417342942 0.0002006289 after 8 LBFGS steps Proposed step size: 0.0003028460 New energy: -10088.7417343007 LBFGS step = 0.000302846 Function value and RMS = -10088.7417343007 0.0001397677 after 9 LBFGS steps Proposed step size: 0.0000166133 New energy: -10088.7417343240 LBFGS step = 0.000016613 Function value and RMS = -10088.7417343240 0.0001106224 after 10 LBFGS steps Proposed step size: 0.0002716202 New energy: -10088.7417344591 LBFGS step = 0.000271620 Function value and RMS = -10088.7417344591 0.0001198957 after 11 LBFGS steps Proposed step size: 0.0005030902 New energy: -10088.7417344004 LBFGS step = 0.000503090 Function value and RMS = -10088.7417344004 0.0002544169 after 12 LBFGS steps Proposed step size: 0.0000321783 New energy: -10088.7417344553 LBFGS step = 0.000032178 Function value and RMS = -10088.7417344553 0.0001153243 after 13 LBFGS steps Proposed step size: 0.0001846717 New energy: -10088.7417345680 LBFGS step = 0.000184672 Function value and RMS = -10088.7417345680 0.0000772606 after 14 LBFGS steps Proposed step size: 0.0003171527 New energy: -10088.7417346006 LBFGS step = 0.000317153 Function value and RMS = -10088.7417346006 0.0001055653 after 15 LBFGS steps Proposed step size: 0.0003413313 New energy: -10088.7417346500 LBFGS step = 0.000341331 Function value and RMS = -10088.7417346500 0.0001133447 after 16 LBFGS steps Proposed step size: 0.0007776827 New energy: -10088.7417345950 LBFGS step = 0.000777683 Function value and RMS = -10088.7417345950 0.0004930185 after 17 LBFGS steps Proposed step size: 0.0001048527 New energy: -10088.7417346574 LBFGS step = 0.000104853 Function value and RMS = -10088.7417346574 0.0001119679 after 18 LBFGS steps Proposed step size: 0.0000200206 New energy: -10088.7417347478 LBFGS step = 0.000020021 Function value and RMS = -10088.7417347478 0.0000757786 after 19 LBFGS steps Proposed step size: 0.0001621573 New energy: -10088.7417347711 LBFGS step = 0.000162157 Function value and RMS = -10088.7417347711 0.0001016716 after 20 LBFGS steps Proposed step size: 0.0003179913 New energy: -10088.7417347413 LBFGS step = 0.000317991 Function value and RMS = -10088.7417347413 0.0001158020 after 21 LBFGS steps Proposed step size: 0.0010272469 New energy: -10088.7417346975 LBFGS step = 0.001027247 Function value and RMS = -10088.7417346975 0.0005440237 after 22 LBFGS steps Proposed step size: 0.0002335854 New energy: -10088.7417349108 LBFGS step = 0.000233585 Function value and RMS = -10088.7417349108 0.0000867857 after 23 LBFGS steps Proposed step size: 0.0000312408 New energy: -10088.7417349750 LBFGS step = 0.000031241 Function value and RMS = -10088.7417349750 0.0000735372 after 24 LBFGS steps Proposed step size: 0.0002472346 New energy: -10088.7417350458 LBFGS step = 0.000247235 Function value and RMS = -10088.7417350458 0.0000917215 after 25 LBFGS steps Proposed step size: 0.0003786124 New energy: -10088.7417350197 LBFGS step = 0.000378612 Function value and RMS = -10088.7417350197 0.0001763526 after 26 LBFGS steps Proposed step size: 0.0004799764 New energy: -10088.7417350169 LBFGS step = 0.000479976 Function value and RMS = -10088.7417350169 0.0001148620 after 27 LBFGS steps Proposed step size: 0.0001535390 New energy: -10088.7417350933 LBFGS step = 0.000153539 Function value and RMS = -10088.7417350933 0.0000859867 after 28 LBFGS steps Proposed step size: 0.0003168328 New energy: -10088.7417351129 LBFGS step = 0.000316833 Function value and RMS = -10088.7417351129 0.0001469433 after 29 LBFGS steps Proposed step size: 0.0003399211 New energy: -10088.7417352330 LBFGS step = 0.000339921 Function value and RMS = -10088.7417352330 0.0001793203 after 30 LBFGS steps Proposed step size: 0.0001345289 New energy: -10088.7417352665 LBFGS step = 0.000134529 Function value and RMS = -10088.7417352665 0.0001239556 after 31 LBFGS steps Proposed step size: 0.0005034633 New energy: -10088.7417352833 LBFGS step = 0.000503463 Function value and RMS = -10088.7417352833 0.0001136560 after 32 LBFGS steps Proposed step size: 0.0002763982 New energy: -10088.7417353578 LBFGS step = 0.000276398 Function value and RMS = -10088.7417353578 0.0001454589 after 33 LBFGS steps Proposed step size: 0.0002527749 New energy: -10088.7417354574 LBFGS step = 0.000252775 Function value and RMS = -10088.7417354574 0.0001358147 after 34 LBFGS steps Proposed step size: 0.0010825649 New energy: -10088.7417353475 LBFGS step = 0.001082565 Function value and RMS = -10088.7417353475 0.0004451911 after 35 LBFGS steps Proposed step size: 0.0001032752 New energy: -10088.7417354910 LBFGS step = 0.000103275 Function value and RMS = -10088.7417354910 0.0000984202 after 36 LBFGS steps Proposed step size: 0.0000831529 New energy: -10088.7417355534 LBFGS step = 0.000083153 Function value and RMS = -10088.7417355534 0.0000813387 after 37 LBFGS steps Proposed step size: 0.0002504334 New energy: -10088.7417356512 LBFGS step = 0.000250433 Function value and RMS = -10088.7417356512 0.0001343104 after 38 LBFGS steps Proposed step size: 0.0006084562 New energy: -10088.7417355794 LBFGS step = 0.000608456 Function value and RMS = -10088.7417355794 0.0003223886 after 39 LBFGS steps Proposed step size: 0.0000188577 New energy: -10088.7417357219 LBFGS step = 0.000018858 Function value and RMS = -10088.7417357219 0.0001085731 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003147092 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001086 Beginning of optimization cycle 115. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.74115 -7.79809 -7.68422 -10088.741739586927 -10088.741739598103 -10088.741735721938 Predicted gradient component = 0.0000055879 Function value and RMS = -7.7980902281 0.0006855599 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0444293625 ,factor on device: 0.0444293625 ,G norm: 0.0444293625 Proposed step size: 0.0044429362 D,D2,D3,E+,E-,E = -7.68900 -7.79804 -7.57996 -10088.741739559919 -10088.741739572957 -10088.741735721938 Predicted gradient component = 0.0000065193 New energy: -7.7980381986 LBFGS step = 0.000197397 Function value and RMS = -7.7980381986 0.0101077100 after 1 LBFGS steps Eigenvalue % change = 0.000667213 Proposed step size: 0.000180212 D,D2,D3,E+,E-,E = -7.69459 -7.79809 -7.59108 -10088.741739590652 -10088.741739547811 -10088.741735721938 Predicted gradient component = -0.0000214204 New energy: -7.7980906371 LBFGS step = 0.000180212 Function value and RMS = -7.7980906371 0.0002517876 after 2 LBFGS steps Eigenvalue % change = 0.000672453 Diagonal inverse Hessian elements = 0.0002477820 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798091 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798091 0.000000 0.500000 0.000376 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417356968 0.0001085731 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001916385 New energy: -10088.7417356521 LBFGS step = 0.000191638 Function value and RMS = -10088.7417356521 0.0000804780 after 1 LBFGS steps Proposed step size: 0.0004954902 New energy: -10088.7417357545 LBFGS step = 0.000495490 Function value and RMS = -10088.7417357545 0.0001173237 after 2 LBFGS steps Proposed step size: 0.0004088331 New energy: -10088.7417357564 LBFGS step = 0.000408833 Function value and RMS = -10088.7417357564 0.0001322387 after 3 LBFGS steps Proposed step size: 0.0009794205 New energy: -10088.7417357760 LBFGS step = 0.000979420 Function value and RMS = -10088.7417357760 0.0004011718 after 4 LBFGS steps Proposed step size: 0.0000293067 New energy: -10088.7417359166 LBFGS step = 0.000029307 Function value and RMS = -10088.7417359166 0.0001189255 after 5 LBFGS steps Proposed step size: 0.0000488329 New energy: -10088.7417359240 LBFGS step = 0.000048833 Function value and RMS = -10088.7417359240 0.0000772714 after 6 LBFGS steps Proposed step size: 0.0001657960 New energy: -10088.7417359836 LBFGS step = 0.000165796 Function value and RMS = -10088.7417359836 0.0001097661 after 7 LBFGS steps Proposed step size: 0.0003910077 New energy: -10088.7417360153 LBFGS step = 0.000391008 Function value and RMS = -10088.7417360153 0.0001245009 after 8 LBFGS steps Proposed step size: 0.0013692015 New energy: -10088.7417359659 LBFGS step = 0.001369202 Function value and RMS = -10088.7417359659 0.0006296838 after 9 LBFGS steps Proposed step size: 0.0002030268 New energy: -10088.7417361755 LBFGS step = 0.000203027 Function value and RMS = -10088.7417361755 0.0001039170 after 10 LBFGS steps Proposed step size: 0.0000827907 New energy: -10088.7417361503 LBFGS step = 0.000082791 Function value and RMS = -10088.7417361503 0.0000803333 after 11 LBFGS steps Proposed step size: 0.0004121523 New energy: -10088.7417362705 LBFGS step = 0.000412152 Function value and RMS = -10088.7417362705 0.0001035121 after 12 LBFGS steps Proposed step size: 0.0005155190 New energy: -10088.7417362761 LBFGS step = 0.000515519 Function value and RMS = -10088.7417362761 0.0002179324 after 13 LBFGS steps Proposed step size: 0.0004614425 New energy: -10088.7417363822 LBFGS step = 0.000461443 Function value and RMS = -10088.7417363822 0.0001235143 after 14 LBFGS steps Proposed step size: 0.0003210674 New energy: -10088.7417364279 LBFGS step = 0.000321067 Function value and RMS = -10088.7417364279 0.0000927161 after 15 LBFGS steps Proposed step size: 0.0003300515 New energy: -10088.7417364884 LBFGS step = 0.000330051 Function value and RMS = -10088.7417364884 0.0001325781 after 16 LBFGS steps Proposed step size: 0.0005499750 New energy: -10088.7417365322 LBFGS step = 0.000549975 Function value and RMS = -10088.7417365322 0.0001992306 after 17 LBFGS steps Proposed step size: 0.0001605260 New energy: -10088.7417365666 LBFGS step = 0.000160526 Function value and RMS = -10088.7417365666 0.0001136029 after 18 LBFGS steps Proposed step size: 0.0003203037 New energy: -10088.7417366458 LBFGS step = 0.000320304 Function value and RMS = -10088.7417366458 0.0001038419 after 19 LBFGS steps Proposed step size: 0.0003066771 New energy: -10088.7417366263 LBFGS step = 0.000306677 Function value and RMS = -10088.7417366263 0.0001188664 after 20 LBFGS steps Proposed step size: 0.0008138340 New energy: -10088.7417367008 LBFGS step = 0.000813834 Function value and RMS = -10088.7417367008 0.0002391009 after 21 LBFGS steps Proposed step size: 0.0001649576 New energy: -10088.7417368172 LBFGS step = 0.000164958 Function value and RMS = -10088.7417368172 0.0001048555 after 22 LBFGS steps Proposed step size: 0.0000523549 New energy: -10088.7417368395 LBFGS step = 0.000052355 Function value and RMS = -10088.7417368395 0.0001048453 after 23 LBFGS steps Proposed step size: 0.0002115100 New energy: -10088.7417368209 LBFGS step = 0.000211510 Function value and RMS = -10088.7417368209 0.0001285569 after 24 LBFGS steps Proposed step size: 0.0006155194 New energy: -10088.7417368302 LBFGS step = 0.000615519 Function value and RMS = -10088.7417368302 0.0003171988 after 25 LBFGS steps Proposed step size: 0.0001251665 New energy: -10088.7417369448 LBFGS step = 0.000125166 Function value and RMS = -10088.7417369448 0.0001203011 after 26 LBFGS steps Proposed step size: 0.0001900395 New energy: -10088.7417370230 LBFGS step = 0.000190040 Function value and RMS = -10088.7417370230 0.0000882672 after 27 LBFGS steps Proposed step size: 0.0003055600 New energy: -10088.7417370807 LBFGS step = 0.000305560 Function value and RMS = -10088.7417370807 0.0001078982 after 28 LBFGS steps Proposed step size: 0.0004245199 New energy: -10088.7417371050 LBFGS step = 0.000424520 Function value and RMS = -10088.7417371050 0.0001273354 after 29 LBFGS steps Proposed step size: 0.0009896488 New energy: -10088.7417370835 LBFGS step = 0.000989649 Function value and RMS = -10088.7417370835 0.0004431083 after 30 LBFGS steps Proposed step size: 0.0002651279 New energy: -10088.7417371236 LBFGS step = 0.000265128 Function value and RMS = -10088.7417371236 0.0000945933 after 31 LBFGS steps Proposed step size: 0.0000523639 New energy: -10088.7417372260 LBFGS step = 0.000052364 Function value and RMS = -10088.7417372260 0.0000774630 after 32 LBFGS steps Proposed step size: 0.0000965699 New energy: -10088.7417372037 LBFGS step = 0.000096570 Function value and RMS = -10088.7417372037 0.0001001398 after 33 LBFGS steps Proposed step size: 0.0003111945 New energy: -10088.7417372372 LBFGS step = 0.000311194 Function value and RMS = -10088.7417372372 0.0001251918 after 34 LBFGS steps Proposed step size: 0.0008846280 New energy: -10088.7417372568 LBFGS step = 0.000884628 Function value and RMS = -10088.7417372568 0.0004084961 after 35 LBFGS steps Proposed step size: 0.0000640821 New energy: -10088.7417374281 LBFGS step = 0.000064082 Function value and RMS = -10088.7417374281 0.0000981855 after 36 LBFGS steps Proposed step size: 0.0000866099 New energy: -10088.7417374151 LBFGS step = 0.000086610 Function value and RMS = -10088.7417374151 0.0000813470 after 37 LBFGS steps Proposed step size: 0.0003235365 New energy: -10088.7417374961 LBFGS step = 0.000323536 Function value and RMS = -10088.7417374961 0.0001132511 after 38 LBFGS steps Proposed step size: 0.0003858632 New energy: -10088.7417375129 LBFGS step = 0.000385863 Function value and RMS = -10088.7417375129 0.0001565343 after 39 LBFGS steps Proposed step size: 0.0007323032 New energy: -10088.7417375557 LBFGS step = 0.000732303 Function value and RMS = -10088.7417375557 0.0001994971 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006937666 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001995 Beginning of optimization cycle 116. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77189 -7.79786 -7.74591 -10088.741741432808 -10088.741741450503 -10088.741737555712 Predicted gradient component = 0.0000088476 Function value and RMS = -7.7978595048 0.0017146277 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1111205748 ,factor on device: 0.1111205748 ,G norm: 0.1111205748 Proposed step size: 0.0111120575 D,D2,D3,E+,E-,E = -7.76257 -7.79458 -7.73057 -10088.741741433740 -10088.741741440259 -10088.741737555712 Predicted gradient component = 0.0000032596 New energy: -7.7945765334 Function increased from -7.7978595048 to -7.7945765334 - reducing step size to 0.0001234778 D,D2,D3,E+,E-,E = -7.73557 -7.79784 -7.67329 -10088.741741414182 -10088.741741432808 -10088.741737555712 Predicted gradient component = 0.0000093132 New energy: -7.7978389977 LBFGS step = 0.000123478 Function value and RMS = -7.7978389977 0.0070166585 after 1 LBFGS steps Eigenvalue % change = 0.000262984 Proposed step size: 0.000097980 D,D2,D3,E+,E-,E = -7.70576 -7.79786 -7.61367 -10088.741741405800 -10088.741741411388 -10088.741737555712 Predicted gradient component = 0.0000027940 New energy: -7.7978609535 LBFGS step = 0.000097980 Function value and RMS = -7.7978609535 0.0002594901 after 2 LBFGS steps Eigenvalue % change = 0.000281562 Diagonal inverse Hessian elements = 0.0002145443 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797861 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.797861 -0.000000 0.500000 0.000005 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417375715 0.0001994971 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000199440 New energy: -10088.7417376805 LBFGS step = 0.000019944 Function value and RMS = -10088.7417376805 0.0000941400 after 1 LBFGS steps Proposed step size: 0.0000178778 New energy: -10088.7417375930 LBFGS step = 0.000017878 Function value and RMS = -10088.7417375930 0.0001080149 after 2 LBFGS steps Proposed step size: 0.0001683458 New energy: -10088.7417376628 LBFGS step = 0.000168346 Function value and RMS = -10088.7417376628 0.0001289965 after 3 LBFGS steps Proposed step size: 0.0005740132 New energy: -10088.7417377448 LBFGS step = 0.000574013 Function value and RMS = -10088.7417377448 0.0003077177 after 4 LBFGS steps Proposed step size: 0.0002194688 New energy: -10088.7417377727 LBFGS step = 0.000219469 Function value and RMS = -10088.7417377727 0.0001052432 after 5 LBFGS steps Proposed step size: 0.0001961036 New energy: -10088.7417377774 LBFGS step = 0.000196104 Function value and RMS = -10088.7417377774 0.0000846876 after 6 LBFGS steps Proposed step size: 0.0003253751 New energy: -10088.7417378398 LBFGS step = 0.000325375 Function value and RMS = -10088.7417378398 0.0001165508 after 7 LBFGS steps Proposed step size: 0.0003932740 New energy: -10088.7417379217 LBFGS step = 0.000393274 Function value and RMS = -10088.7417379217 0.0001370858 after 8 LBFGS steps Proposed step size: 0.0008081078 New energy: -10088.7417379096 LBFGS step = 0.000808108 Function value and RMS = -10088.7417379096 0.0003785184 after 9 LBFGS steps Proposed step size: 0.0001989060 New energy: -10088.7417379692 LBFGS step = 0.000198906 Function value and RMS = -10088.7417379692 0.0000950853 after 10 LBFGS steps Proposed step size: 0.0000637100 New energy: -10088.7417380419 LBFGS step = 0.000063710 Function value and RMS = -10088.7417380419 0.0000792334 after 11 LBFGS steps Proposed step size: 0.0000701573 New energy: -10088.7417379869 LBFGS step = 0.000070157 Function value and RMS = -10088.7417379869 0.0001138890 after 12 LBFGS steps Proposed step size: 0.0002930034 New energy: -10088.7417381313 LBFGS step = 0.000293003 Function value and RMS = -10088.7417381313 0.0001342563 after 13 LBFGS steps Proposed step size: 0.0009127322 New energy: -10088.7417380968 LBFGS step = 0.000912732 Function value and RMS = -10088.7417380968 0.0004083424 after 14 LBFGS steps Proposed step size: 0.0000668242 New energy: -10088.7417381778 LBFGS step = 0.000066824 Function value and RMS = -10088.7417381778 0.0000961937 after 15 LBFGS steps Proposed step size: 0.0000968696 New energy: -10088.7417382244 LBFGS step = 0.000096870 Function value and RMS = -10088.7417382244 0.0000770948 after 16 LBFGS steps Proposed step size: 0.0003117005 New energy: -10088.7417382859 LBFGS step = 0.000311701 Function value and RMS = -10088.7417382859 0.0001114763 after 17 LBFGS steps Proposed step size: 0.0003433392 New energy: -10088.7417383324 LBFGS step = 0.000343339 Function value and RMS = -10088.7417383324 0.0001311144 after 18 LBFGS steps Proposed step size: 0.0008579490 New energy: -10088.7417382402 LBFGS step = 0.000857949 Function value and RMS = -10088.7417382402 0.0004199616 after 19 LBFGS steps Proposed step size: 0.0002039231 New energy: -10088.7417383185 LBFGS step = 0.000203923 Function value and RMS = -10088.7417383185 0.0000994876 after 20 LBFGS steps Proposed step size: 0.0000476926 New energy: -10088.7417384312 LBFGS step = 0.000047693 Function value and RMS = -10088.7417384312 0.0000777147 after 21 LBFGS steps Proposed step size: 0.0000946719 New energy: -10088.7417384498 LBFGS step = 0.000094672 Function value and RMS = -10088.7417384498 0.0001110753 after 22 LBFGS steps Proposed step size: 0.0002850977 New energy: -10088.7417384898 LBFGS step = 0.000285098 Function value and RMS = -10088.7417384898 0.0001267775 after 23 LBFGS steps Proposed step size: 0.0009220586 New energy: -10088.7417384312 LBFGS step = 0.000922059 Function value and RMS = -10088.7417384312 0.0004789214 after 24 LBFGS steps Proposed step size: 0.0000796032 New energy: -10088.7417385262 LBFGS step = 0.000079603 Function value and RMS = -10088.7417385262 0.0001022244 after 25 LBFGS steps Proposed step size: 0.0000872163 New energy: -10088.7417385504 LBFGS step = 0.000087216 Function value and RMS = -10088.7417385504 0.0000744131 after 26 LBFGS steps Proposed step size: 0.0003273161 New energy: -10088.7417386929 LBFGS step = 0.000327316 Function value and RMS = -10088.7417386929 0.0001038523 after 27 LBFGS steps Proposed step size: 0.0003161143 New energy: -10088.7417386975 LBFGS step = 0.000316114 Function value and RMS = -10088.7417386975 0.0001261738 after 28 LBFGS steps Proposed step size: 0.0008447224 New energy: -10088.7417387106 LBFGS step = 0.000844722 Function value and RMS = -10088.7417387106 0.0003358627 after 29 LBFGS steps Proposed step size: 0.0002023768 New energy: -10088.7417387925 LBFGS step = 0.000202377 Function value and RMS = -10088.7417387925 0.0000860518 after 30 LBFGS steps Proposed step size: 0.0000657579 New energy: -10088.7417387450 LBFGS step = 0.000065758 Function value and RMS = -10088.7417387450 0.0000769181 after 31 LBFGS steps Proposed step size: 0.0000754742 New energy: -10088.7417388335 LBFGS step = 0.000075474 Function value and RMS = -10088.7417388335 0.0001039187 after 32 LBFGS steps Proposed step size: 0.0002734096 New energy: -10088.7417388754 LBFGS step = 0.000273410 Function value and RMS = -10088.7417388754 0.0001625140 after 33 LBFGS steps Proposed step size: 0.0005121291 New energy: -10088.7417388968 LBFGS step = 0.000512129 Function value and RMS = -10088.7417388968 0.0001288108 after 34 LBFGS steps Proposed step size: 0.0002082406 New energy: -10088.7417389108 LBFGS step = 0.000208241 Function value and RMS = -10088.7417389108 0.0000810819 after 35 LBFGS steps Proposed step size: 0.0003496436 New energy: -10088.7417389899 LBFGS step = 0.000349644 Function value and RMS = -10088.7417389899 0.0001068383 after 36 LBFGS steps Proposed step size: 0.0002346810 New energy: -10088.7417389816 LBFGS step = 0.000234681 Function value and RMS = -10088.7417389816 0.0001558194 after 37 LBFGS steps Proposed step size: 0.0001947898 New energy: -10088.7417390188 LBFGS step = 0.000194790 Function value and RMS = -10088.7417390188 0.0001194997 after 38 LBFGS steps Proposed step size: 0.0003217382 New energy: -10088.7417391296 LBFGS step = 0.000321738 Function value and RMS = -10088.7417391296 0.0001452483 after 39 LBFGS steps Proposed step size: 0.0001785852 New energy: -10088.7417392023 LBFGS step = 0.000178585 Function value and RMS = -10088.7417392023 0.0001352734 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004508233 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001353 Beginning of optimization cycle 117. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.63126 -7.79761 -7.46491 -10088.741742955521 -10088.741743080318 -10088.741739202291 Predicted gradient component = 0.0000623986 Function value and RMS = -7.7976064991 0.0005435816 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0352281136 ,factor on device: 0.0352281136 ,G norm: 0.0352281136 Proposed step size: 0.0035228114 D,D2,D3,E+,E-,E = -7.62288 -7.79760 -7.44815 -10088.741742953658 -10088.741743073799 -10088.741739202291 Predicted gradient component = 0.0000600703 New energy: -7.7975967986 LBFGS step = 0.000124102 Function value and RMS = -7.7975967986 0.0044909546 after 1 LBFGS steps Eigenvalue % change = 0.000124403 Proposed step size: 0.000096015 D,D2,D3,E+,E-,E = -7.62660 -7.79761 -7.45559 -10088.741742962971 -10088.741743068211 -10088.741739202291 Predicted gradient component = 0.0000526197 New energy: -7.7976070880 LBFGS step = 0.000096015 Function value and RMS = -7.7976070880 0.0003379134 after 2 LBFGS steps Eigenvalue % change = 0.000131956 Proposed step size: 0.000007170 D,D2,D3,E+,E-,E = -7.62008 -7.79761 -7.44256 -10088.741742945276 -10088.741743079387 -10088.741739202291 Predicted gradient component = 0.0000670552 New energy: -7.7976072170 LBFGS step = 0.000007170 Function value and RMS = -7.7976072170 0.0002642046 after 3 LBFGS steps Eigenvalue % change = 0.000001654 Diagonal inverse Hessian elements = 0.0003632647 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.797607 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.797607 -0.000000 0.500000 0.000471 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417391753 0.0001352734 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000164074 New energy: -10088.7417390998 LBFGS step = 0.000016407 Function value and RMS = -10088.7417390998 0.0000979498 after 1 LBFGS steps Proposed step size: 0.0002604024 New energy: -10088.7417391893 LBFGS step = 0.000260402 Function value and RMS = -10088.7417391893 0.0000895233 after 2 LBFGS steps Proposed step size: 0.0002834271 New energy: -10088.7417392032 LBFGS step = 0.000283427 Function value and RMS = -10088.7417392032 0.0001637318 after 3 LBFGS steps Proposed step size: 0.0002101981 New energy: -10088.7417392042 LBFGS step = 0.000210198 Function value and RMS = -10088.7417392042 0.0001119597 after 4 LBFGS steps Proposed step size: 0.0004123928 New energy: -10088.7417391604 LBFGS step = 0.000412393 Function value and RMS = -10088.7417391604 0.0000861440 after 5 LBFGS steps Proposed step size: 0.0001835614 New energy: -10088.7417392852 LBFGS step = 0.000183561 Function value and RMS = -10088.7417392852 0.0001156300 after 6 LBFGS steps Proposed step size: 0.0002209289 New energy: -10088.7417392125 LBFGS step = 0.000220929 Function value and RMS = -10088.7417392125 0.0001052341 after 7 LBFGS steps Proposed step size: 0.0001548966 New energy: -10088.7417391865 LBFGS step = 0.000154897 Function value and RMS = -10088.7417391865 0.0001312162 after 8 LBFGS steps Proposed step size: 0.0001556731 New energy: -10088.7417392069 LBFGS step = 0.000155673 Function value and RMS = -10088.7417392069 0.0001024404 after 9 LBFGS steps Proposed step size: 0.0001061945 New energy: -10088.7417392349 LBFGS step = 0.000106194 Function value and RMS = -10088.7417392349 0.0000852209 after 10 LBFGS steps Proposed step size: 0.0002618388 New energy: -10088.7417393057 LBFGS step = 0.000261839 Function value and RMS = -10088.7417393057 0.0001021744 after 11 LBFGS steps Proposed step size: 0.0003569309 New energy: -10088.7417393941 LBFGS step = 0.000356931 Function value and RMS = -10088.7417393941 0.0001535616 after 12 LBFGS steps Proposed step size: 0.0001107870 New energy: -10088.7417393494 LBFGS step = 0.000110787 Function value and RMS = -10088.7417393494 0.0000939934 after 13 LBFGS steps Proposed step size: 0.0001853983 New energy: -10088.7417394100 LBFGS step = 0.000185398 Function value and RMS = -10088.7417394100 0.0000858864 after 14 LBFGS steps Proposed step size: 0.0001327825 New energy: -10088.7417394603 LBFGS step = 0.000132783 Function value and RMS = -10088.7417394603 0.0001026655 after 15 LBFGS steps Proposed step size: 0.0004359199 New energy: -10088.7417394966 LBFGS step = 0.000435920 Function value and RMS = -10088.7417394966 0.0001546564 after 16 LBFGS steps Proposed step size: 0.0002642778 New energy: -10088.7417395012 LBFGS step = 0.000264278 Function value and RMS = -10088.7417395012 0.0001480099 after 17 LBFGS steps Proposed step size: 0.0000949962 New energy: -10088.7417395329 LBFGS step = 0.000094996 Function value and RMS = -10088.7417395329 0.0001000959 after 18 LBFGS steps Proposed step size: 0.0002648409 New energy: -10088.7417396065 LBFGS step = 0.000264841 Function value and RMS = -10088.7417396065 0.0000950586 after 19 LBFGS steps Proposed step size: 0.0003654418 New energy: -10088.7417396093 LBFGS step = 0.000365442 Function value and RMS = -10088.7417396093 0.0001367268 after 20 LBFGS steps Proposed step size: 0.0005976278 New energy: -10088.7417396456 LBFGS step = 0.000597628 Function value and RMS = -10088.7417396456 0.0001310145 after 21 LBFGS steps Proposed step size: 0.0002928857 New energy: -10088.7417396922 LBFGS step = 0.000292886 Function value and RMS = -10088.7417396922 0.0001136644 after 22 LBFGS steps Proposed step size: 0.0002708056 New energy: -10088.7417398430 LBFGS step = 0.000270806 Function value and RMS = -10088.7417398430 0.0001123533 after 23 LBFGS steps Proposed step size: 0.0002002327 New energy: -10088.7417397574 LBFGS step = 0.000200233 Function value and RMS = -10088.7417397574 0.0001214245 after 24 LBFGS steps Proposed step size: 0.0003355442 New energy: -10088.7417398449 LBFGS step = 0.000335544 Function value and RMS = -10088.7417398449 0.0001176842 after 25 LBFGS steps Proposed step size: 0.0006027993 New energy: -10088.7417398645 LBFGS step = 0.000602799 Function value and RMS = -10088.7417398645 0.0002389358 after 26 LBFGS steps Proposed step size: 0.0000828203 New energy: -10088.7417399734 LBFGS step = 0.000082820 Function value and RMS = -10088.7417399734 0.0001022455 after 27 LBFGS steps Proposed step size: 0.0001440825 New energy: -10088.7417399324 LBFGS step = 0.000144083 Function value and RMS = -10088.7417399324 0.0000945288 after 28 LBFGS steps Proposed step size: 0.0003426742 New energy: -10088.7417399995 LBFGS step = 0.000342674 Function value and RMS = -10088.7417399995 0.0001184340 after 29 LBFGS steps Proposed step size: 0.0004996778 New energy: -10088.7417400535 LBFGS step = 0.000499678 Function value and RMS = -10088.7417400535 0.0001627428 after 30 LBFGS steps Proposed step size: 0.0007347491 New energy: -10088.7417400843 LBFGS step = 0.000734749 Function value and RMS = -10088.7417400843 0.0001437213 after 31 LBFGS steps Proposed step size: 0.0000365118 New energy: -10088.7417401932 LBFGS step = 0.000036512 Function value and RMS = -10088.7417401932 0.0000867460 after 32 LBFGS steps Proposed step size: 0.0000650405 New energy: -10088.7417402491 LBFGS step = 0.000065040 Function value and RMS = -10088.7417402491 0.0001110275 after 33 LBFGS steps Proposed step size: 0.0002233593 New energy: -10088.7417402174 LBFGS step = 0.000223359 Function value and RMS = -10088.7417402174 0.0001388153 after 34 LBFGS steps Proposed step size: 0.0005613279 New energy: -10088.7417402817 LBFGS step = 0.000561328 Function value and RMS = -10088.7417402817 0.0001338734 after 35 LBFGS steps Proposed step size: 0.0004865120 New energy: -10088.7417403674 LBFGS step = 0.000486512 Function value and RMS = -10088.7417403674 0.0001575710 after 36 LBFGS steps Proposed step size: 0.0003292557 New energy: -10088.7417403758 LBFGS step = 0.000329256 Function value and RMS = -10088.7417403758 0.0001169958 after 37 LBFGS steps Proposed step size: 0.0003013876 New energy: -10088.7417404670 LBFGS step = 0.000301388 Function value and RMS = -10088.7417404670 0.0001139302 after 38 LBFGS steps Proposed step size: 0.0004158514 New energy: -10088.7417404531 LBFGS step = 0.000415851 Function value and RMS = -10088.7417404531 0.0001961666 after 39 LBFGS steps Proposed step size: 0.0002684920 New energy: -10088.7417405639 LBFGS step = 0.000268492 Function value and RMS = -10088.7417405639 0.0001111130 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005007673 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001111 Beginning of optimization cycle 118. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.72346 -7.79745 -7.64946 -10088.741744470783 -10088.741744380444 -10088.741740563884 Predicted gradient component = -0.0000451691 Function value and RMS = -7.7974528977 0.0020361021 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1319544951 ,factor on device: 0.1319544951 ,G norm: 0.1319544951 Proposed step size: 0.0131954495 D,D2,D3,E+,E-,E = -7.69459 -7.79083 -7.59834 -10088.741744433530 -10088.741744388826 -10088.741740563884 Predicted gradient component = -0.0000223517 New energy: -7.7908301444 Function increased from -7.7974528977 to -7.7908301444 - reducing step size to 0.0001741199 D,D2,D3,E+,E-,E = -7.66385 -7.79741 -7.53030 -10088.741744426079 -10088.741744365543 -10088.741740563884 Predicted gradient component = -0.0000302680 New energy: -7.7974073737 LBFGS step = 0.000174120 Function value and RMS = -7.7974073737 0.0103278668 after 1 LBFGS steps Eigenvalue % change = 0.000583835 Proposed step size: 0.000144155 D,D2,D3,E+,E-,E = -7.70576 -7.79745 -7.61407 -10088.741744437255 -10088.741744396277 -10088.741740563884 Predicted gradient component = -0.0000204891 New energy: -7.7974549175 LBFGS step = 0.000144155 Function value and RMS = -7.7974549175 0.0002940582 after 2 LBFGS steps Eigenvalue % change = 0.000609734 Diagonal inverse Hessian elements = 0.0002141501 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797455 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.797455 -0.000000 0.500000 0.000025 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417405592 0.0001111130 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0002379095 New energy: -10088.7417405648 LBFGS step = 0.000237909 Function value and RMS = -10088.7417405648 0.0001013012 after 1 LBFGS steps Proposed step size: 0.0002783489 New energy: -10088.7417406151 LBFGS step = 0.000278349 Function value and RMS = -10088.7417406151 0.0001266515 after 2 LBFGS steps Proposed step size: 0.0005261556 New energy: -10088.7417406039 LBFGS step = 0.000526156 Function value and RMS = -10088.7417406039 0.0001767433 after 3 LBFGS steps Proposed step size: 0.0001461658 New energy: -10088.7417406440 LBFGS step = 0.000146166 Function value and RMS = -10088.7417406440 0.0000958622 after 4 LBFGS steps Proposed step size: 0.0001957609 New energy: -10088.7417407818 LBFGS step = 0.000195761 Function value and RMS = -10088.7417407818 0.0000990247 after 5 LBFGS steps Proposed step size: 0.0002379543 New energy: -10088.7417407678 LBFGS step = 0.000237954 Function value and RMS = -10088.7417407678 0.0001136197 after 6 LBFGS steps Proposed step size: 0.0006181460 New energy: -10088.7417408219 LBFGS step = 0.000618146 Function value and RMS = -10088.7417408219 0.0002701626 after 7 LBFGS steps Proposed step size: 0.0001079464 New energy: -10088.7417408656 LBFGS step = 0.000107946 Function value and RMS = -10088.7417408656 0.0000940591 after 8 LBFGS steps Proposed step size: 0.0000599555 New energy: -10088.7417408843 LBFGS step = 0.000059955 Function value and RMS = -10088.7417408843 0.0000815058 after 9 LBFGS steps Proposed step size: 0.0001761750 New energy: -10088.7417409504 LBFGS step = 0.000176175 Function value and RMS = -10088.7417409504 0.0001029314 after 10 LBFGS steps Proposed step size: 0.0003732988 New energy: -10088.7417410621 LBFGS step = 0.000373299 Function value and RMS = -10088.7417410621 0.0001718252 after 11 LBFGS steps Proposed step size: 0.0004550480 New energy: -10088.7417410333 LBFGS step = 0.000455048 Function value and RMS = -10088.7417410333 0.0001086701 after 12 LBFGS steps Proposed step size: 0.0002057996 New energy: -10088.7417410426 LBFGS step = 0.000205800 Function value and RMS = -10088.7417410426 0.0000856794 after 13 LBFGS steps Proposed step size: 0.0003465481 New energy: -10088.7417411041 LBFGS step = 0.000346548 Function value and RMS = -10088.7417411041 0.0001329951 after 14 LBFGS steps Proposed step size: 0.0002284152 New energy: -10088.7417411059 LBFGS step = 0.000228415 Function value and RMS = -10088.7417411059 0.0001497923 after 15 LBFGS steps Proposed step size: 0.0001906612 New energy: -10088.7417412046 LBFGS step = 0.000190661 Function value and RMS = -10088.7417412046 0.0001181334 after 16 LBFGS steps Proposed step size: 0.0004914609 New energy: -10088.7417411953 LBFGS step = 0.000491461 Function value and RMS = -10088.7417411953 0.0001713620 after 17 LBFGS steps Proposed step size: 0.0001783914 New energy: -10088.7417412717 LBFGS step = 0.000178391 Function value and RMS = -10088.7417412717 0.0001255472 after 18 LBFGS steps Proposed step size: 0.0000853533 New energy: -10088.7417412866 LBFGS step = 0.000085353 Function value and RMS = -10088.7417412866 0.0001102052 after 19 LBFGS steps Proposed step size: 0.0004993719 New energy: -10088.7417413089 LBFGS step = 0.000499372 Function value and RMS = -10088.7417413089 0.0001474865 after 20 LBFGS steps Proposed step size: 0.0003477307 New energy: -10088.7417414039 LBFGS step = 0.000347731 Function value and RMS = -10088.7417414039 0.0002113133 after 21 LBFGS steps Proposed step size: 0.0000347296 New energy: -10088.7417413797 LBFGS step = 0.000034730 Function value and RMS = -10088.7417413797 0.0001005111 after 22 LBFGS steps Proposed step size: 0.0000861390 New energy: -10088.7417414617 LBFGS step = 0.000086139 Function value and RMS = -10088.7417414617 0.0000701238 after 23 LBFGS steps Proposed step size: 0.0002441504 New energy: -10088.7417414961 LBFGS step = 0.000244150 Function value and RMS = -10088.7417414961 0.0001073256 after 24 LBFGS steps Proposed step size: 0.0003422118 New energy: -10088.7417415688 LBFGS step = 0.000342212 Function value and RMS = -10088.7417415688 0.0001161661 after 25 LBFGS steps Proposed step size: 0.0008524111 New energy: -10088.7417414468 LBFGS step = 0.000852411 Function value and RMS = -10088.7417414468 0.0005122704 after 26 LBFGS steps Proposed step size: 0.0000156290 New energy: -10088.7417416219 LBFGS step = 0.000015629 Function value and RMS = -10088.7417416219 0.0001140846 after 27 LBFGS steps Proposed step size: 0.0000284984 New energy: -10088.7417416871 LBFGS step = 0.000028498 Function value and RMS = -10088.7417416871 0.0000707290 after 28 LBFGS steps Proposed step size: 0.0002083505 New energy: -10088.7417417131 LBFGS step = 0.000208351 Function value and RMS = -10088.7417417131 0.0000934690 after 29 LBFGS steps Proposed step size: 0.0002732921 New energy: -10088.7417417122 LBFGS step = 0.000273292 Function value and RMS = -10088.7417417122 0.0001047930 after 30 LBFGS steps Proposed step size: 0.0011260977 New energy: -10088.7417416517 LBFGS step = 0.001126098 Function value and RMS = -10088.7417416517 0.0006076525 after 31 LBFGS steps Proposed step size: 0.0002888818 New energy: -10088.7417418491 LBFGS step = 0.000288882 Function value and RMS = -10088.7417418491 0.0000966838 after 32 LBFGS steps Proposed step size: 0.0000277739 New energy: -10088.7417418640 LBFGS step = 0.000027774 Function value and RMS = -10088.7417418640 0.0000778767 after 33 LBFGS steps Proposed step size: 0.0003158148 New energy: -10088.7417419245 LBFGS step = 0.000315815 Function value and RMS = -10088.7417419245 0.0000950828 after 34 LBFGS steps Proposed step size: 0.0004342213 New energy: -10088.7417419255 LBFGS step = 0.000434221 Function value and RMS = -10088.7417419255 0.0002756402 after 35 LBFGS steps Proposed step size: 0.0002082577 New energy: -10088.7417419869 LBFGS step = 0.000208258 Function value and RMS = -10088.7417419869 0.0001065205 after 36 LBFGS steps Proposed step size: 0.0001955125 New energy: -10088.7417420493 LBFGS step = 0.000195513 Function value and RMS = -10088.7417420493 0.0000757689 after 37 LBFGS steps Proposed step size: 0.0002444966 New energy: -10088.7417419720 LBFGS step = 0.000244497 Function value and RMS = -10088.7417419720 0.0000919202 after 38 LBFGS steps Proposed step size: 0.0003846108 New energy: -10088.7417421285 LBFGS step = 0.000384611 Function value and RMS = -10088.7417421285 0.0001147629 after 39 LBFGS steps Proposed step size: 0.0008507942 New energy: -10088.7417420056 LBFGS step = 0.000850794 Function value and RMS = -10088.7417420056 0.0004329075 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004554704 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004329 Beginning of optimization cycle 119. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.83335 -7.79758 -7.86913 -10088.741745902225 -10088.741745942272 -10088.741742005572 Predicted gradient component = 0.0000200234 Function value and RMS = -7.7975781313 0.0008413446 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0545253599 ,factor on device: 0.0545253599 ,G norm: 0.0545253599 Proposed step size: 0.0054525360 D,D2,D3,E+,E-,E = -7.84267 -7.79744 -7.88790 -10088.741745908745 -10088.741745945066 -10088.741742005572 Predicted gradient component = 0.0000181608 New energy: -7.7974370209 LBFGS step = 0.000297301 Function value and RMS = -7.7974370209 0.0176170280 after 1 LBFGS steps Eigenvalue % change = 0.001809703 Proposed step size: 0.000278848 D,D2,D3,E+,E-,E = -7.81193 -7.79758 -7.82629 -10088.741745886393 -10088.741745936684 -10088.741742005572 Predicted gradient component = 0.0000251457 New energy: -7.7975787192 LBFGS step = 0.000278848 Function value and RMS = -7.7975787192 0.0003677661 after 2 LBFGS steps Eigenvalue % change = 0.001817210 Proposed step size: 0.000005857 D,D2,D3,E+,E-,E = -7.81659 -7.79758 -7.83560 -10088.741745882668 -10088.741745945066 -10088.741742005572 Predicted gradient component = 0.0000311993 New energy: -7.7975788640 LBFGS step = 0.000005857 Function value and RMS = -7.7975788640 0.0003224287 after 3 LBFGS steps Eigenvalue % change = 0.000001857 Proposed step size: 0.000064294 D,D2,D3,E+,E-,E = -7.84732 -7.79758 -7.89707 -10088.741745901294 -10088.741745957173 -10088.741742005572 Predicted gradient component = 0.0000279397 New energy: -7.7975792595 LBFGS step = 0.000064294 Function value and RMS = -7.7975792595 0.0007536469 after 4 LBFGS steps Eigenvalue % change = 0.000005073 Proposed step size: 0.000031702 D,D2,D3,E+,E-,E = -7.85664 -7.79758 -7.91570 -10088.741745933890 -10088.741745933890 -10088.741742005572 Predicted gradient component = 0.0000000000 New energy: -7.7975791097 LBFGS step = 0.000031702 Function value and RMS = -7.7975791097 0.0010485670 after 5 LBFGS steps Eigenvalue % change = 0.000001922 Proposed step size: 0.000024989 D,D2,D3,E+,E-,E = -7.87247 -7.79758 -7.94736 -10088.741745931096 -10088.741745952517 -10088.741742005572 Predicted gradient component = 0.0000107102 New energy: -7.7975794758 LBFGS step = 0.000024989 Function value and RMS = -7.7975794758 0.0001679641 after 6 LBFGS steps Eigenvalue % change = 0.000004696 Diagonal inverse Hessian elements = 0.0001779703 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.797579 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797579 0.000000 0.500000 0.000244 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417420037 0.0004329075 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0002313225 New energy: -10088.7417421713 LBFGS step = 0.000231322 Function value and RMS = -10088.7417421713 0.0000886982 after 1 LBFGS steps Proposed step size: 0.0000303872 New energy: -10088.7417422188 LBFGS step = 0.000030387 Function value and RMS = -10088.7417422188 0.0000728708 after 2 LBFGS steps Proposed step size: 0.0001286526 New energy: -10088.7417422440 LBFGS step = 0.000128653 Function value and RMS = -10088.7417422440 0.0000982219 after 3 LBFGS steps Proposed step size: 0.0003517974 New energy: -10088.7417422272 LBFGS step = 0.000351797 Function value and RMS = -10088.7417422272 0.0001744376 after 4 LBFGS steps Proposed step size: 0.0004978552 New energy: -10088.7417423604 LBFGS step = 0.000497855 Function value and RMS = -10088.7417423604 0.0001175024 after 5 LBFGS steps Proposed step size: 0.0003549351 New energy: -10088.7417423874 LBFGS step = 0.000354935 Function value and RMS = -10088.7417423874 0.0000864278 after 6 LBFGS steps Proposed step size: 0.0005677781 New energy: -10088.7417423790 LBFGS step = 0.000567778 Function value and RMS = -10088.7417423790 0.0001653597 after 7 LBFGS steps Proposed step size: 0.0002804536 New energy: -10088.7417424545 LBFGS step = 0.000280454 Function value and RMS = -10088.7417424545 0.0001393713 after 8 LBFGS steps Proposed step size: 0.0000576051 New energy: -10088.7417425103 LBFGS step = 0.000057605 Function value and RMS = -10088.7417425103 0.0001103926 after 9 LBFGS steps Proposed step size: 0.0003122981 New energy: -10088.7417425178 LBFGS step = 0.000312298 Function value and RMS = -10088.7417425178 0.0001445277 after 10 LBFGS steps Proposed step size: 0.0003436917 New energy: -10088.7417425904 LBFGS step = 0.000343692 Function value and RMS = -10088.7417425904 0.0001999977 after 11 LBFGS steps Proposed step size: 0.0000565830 New energy: -10088.7417426296 LBFGS step = 0.000056583 Function value and RMS = -10088.7417426296 0.0001182156 after 12 LBFGS steps Proposed step size: 0.0003521825 New energy: -10088.7417426426 LBFGS step = 0.000352182 Function value and RMS = -10088.7417426426 0.0000911460 after 13 LBFGS steps Proposed step size: 0.0003633623 New energy: -10088.7417427106 LBFGS step = 0.000363362 Function value and RMS = -10088.7417427106 0.0001101314 after 14 LBFGS steps Proposed step size: 0.0006416542 New energy: -10088.7417426771 LBFGS step = 0.000641654 Function value and RMS = -10088.7417426771 0.0001518199 after 15 LBFGS steps Proposed step size: 0.0010256918 New energy: -10088.7417427506 LBFGS step = 0.001025692 Function value and RMS = -10088.7417427506 0.0003284250 after 16 LBFGS steps Proposed step size: 0.0003354412 New energy: -10088.7417428792 LBFGS step = 0.000335441 Function value and RMS = -10088.7417428792 0.0000855318 after 17 LBFGS steps Proposed step size: 0.0000650600 New energy: -10088.7417428819 LBFGS step = 0.000065060 Function value and RMS = -10088.7417428819 0.0000782067 after 18 LBFGS steps Proposed step size: 0.0000833855 New energy: -10088.7417428754 LBFGS step = 0.000083385 Function value and RMS = -10088.7417428754 0.0001080787 after 19 LBFGS steps Proposed step size: 0.0004651070 New energy: -10088.7417429676 LBFGS step = 0.000465107 Function value and RMS = -10088.7417429676 0.0001871644 after 20 LBFGS steps Proposed step size: 0.0004782202 New energy: -10088.7417430077 LBFGS step = 0.000478220 Function value and RMS = -10088.7417430077 0.0001151257 after 21 LBFGS steps Proposed step size: 0.0003327288 New energy: -10088.7417430235 LBFGS step = 0.000332729 Function value and RMS = -10088.7417430235 0.0000850408 after 22 LBFGS steps Proposed step size: 0.0004945867 New energy: -10088.7417430189 LBFGS step = 0.000494587 Function value and RMS = -10088.7417430189 0.0001194883 after 23 LBFGS steps Proposed step size: 0.0002320849 New energy: -10088.7417430859 LBFGS step = 0.000232085 Function value and RMS = -10088.7417430859 0.0001276082 after 24 LBFGS steps Proposed step size: 0.0002608686 New energy: -10088.7417432042 LBFGS step = 0.000260869 Function value and RMS = -10088.7417432042 0.0001122720 after 25 LBFGS steps Proposed step size: 0.0004987775 New energy: -10088.7417431660 LBFGS step = 0.000498778 Function value and RMS = -10088.7417431660 0.0002889623 after 26 LBFGS steps Proposed step size: 0.0001306986 New energy: -10088.7417432722 LBFGS step = 0.000130699 Function value and RMS = -10088.7417432722 0.0001045337 after 27 LBFGS steps Proposed step size: 0.0000079878 New energy: -10088.7417432368 LBFGS step = 0.000007988 Function value and RMS = -10088.7417432368 0.0000837918 after 28 LBFGS steps Proposed step size: 0.0002658912 New energy: -10088.7417433606 LBFGS step = 0.000265891 Function value and RMS = -10088.7417433606 0.0001099286 after 29 LBFGS steps Proposed step size: 0.0004227907 New energy: -10088.7417432917 LBFGS step = 0.000422791 Function value and RMS = -10088.7417432917 0.0001355793 after 30 LBFGS steps Proposed step size: 0.0008892135 New energy: -10088.7417433662 LBFGS step = 0.000889213 Function value and RMS = -10088.7417433662 0.0001588887 after 31 LBFGS steps Proposed step size: 0.0001428725 New energy: -10088.7417433755 LBFGS step = 0.000142873 Function value and RMS = -10088.7417433755 0.0000901133 after 32 LBFGS steps Proposed step size: 0.0001296113 New energy: -10088.7417434948 LBFGS step = 0.000129611 Function value and RMS = -10088.7417434948 0.0001098554 after 33 LBFGS steps Proposed step size: 0.0001769173 New energy: -10088.7417435227 LBFGS step = 0.000176917 Function value and RMS = -10088.7417435227 0.0001271073 after 34 LBFGS steps Proposed step size: 0.0004761279 New energy: -10088.7417435199 LBFGS step = 0.000476128 Function value and RMS = -10088.7417435199 0.0002102458 after 35 LBFGS steps Proposed step size: 0.0001290939 New energy: -10088.7417435870 LBFGS step = 0.000129094 Function value and RMS = -10088.7417435870 0.0000905202 after 36 LBFGS steps Proposed step size: 0.0001644030 New energy: -10088.7417436158 LBFGS step = 0.000164403 Function value and RMS = -10088.7417436158 0.0000964416 after 37 LBFGS steps Proposed step size: 0.0002888732 New energy: -10088.7417436885 LBFGS step = 0.000288873 Function value and RMS = -10088.7417436885 0.0001113186 after 38 LBFGS steps Proposed step size: 0.0006297773 New energy: -10088.7417437043 LBFGS step = 0.000629777 Function value and RMS = -10088.7417437043 0.0002902389 after 39 LBFGS steps Proposed step size: 0.0002333677 New energy: -10088.7417437872 LBFGS step = 0.000233368 Function value and RMS = -10088.7417437872 0.0001118073 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003265512 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001118 Beginning of optimization cycle 120. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.69831 -7.79778 -7.59884 -10088.741747625172 -10088.741747647524 -10088.741743787192 Predicted gradient component = 0.0000111759 Function value and RMS = -7.7977849290 0.0004377044 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0283664855 ,factor on device: 0.0283664855 ,G norm: 0.0283664855 Proposed step size: 0.0028366485 D,D2,D3,E+,E-,E = -7.71228 -7.79778 -7.62679 -10088.741747652180 -10088.741747634485 -10088.741743787192 Predicted gradient component = -0.0000088476 New energy: -7.7977771124 LBFGS step = 0.000080466 Function value and RMS = -7.7977771124 0.0040071139 after 1 LBFGS steps Eigenvalue % change = 0.000100242 Proposed step size: 0.000069373 D,D2,D3,E+,E-,E = -7.70949 -7.79779 -7.62119 -10088.741747641005 -10088.741747642867 -10088.741743787192 Predicted gradient component = 0.0000009313 New energy: -7.7977850751 LBFGS step = 0.000069373 Function value and RMS = -7.7977850751 0.0001640021 after 2 LBFGS steps Eigenvalue % change = 0.000102115 Diagonal inverse Hessian elements = 0.0002432355 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797785 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797785 0.000000 0.500000 0.000213 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417437956 0.0001118073 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001505892 New energy: -10088.7417437872 LBFGS step = 0.000150589 Function value and RMS = -10088.7417437872 0.0000829871 after 1 LBFGS steps Proposed step size: 0.0002166416 New energy: -10088.7417438002 LBFGS step = 0.000216642 Function value and RMS = -10088.7417438002 0.0001061021 after 2 LBFGS steps Proposed step size: 0.0003215104 New energy: -10088.7417438766 LBFGS step = 0.000321510 Function value and RMS = -10088.7417438766 0.0001237803 after 3 LBFGS steps Proposed step size: 0.0010927902 New energy: -10088.7417438114 LBFGS step = 0.001092790 Function value and RMS = -10088.7417438114 0.0004621707 after 4 LBFGS steps Proposed step size: 0.0002940429 New energy: -10088.7417439567 LBFGS step = 0.000294043 Function value and RMS = -10088.7417439567 0.0000959767 after 5 LBFGS steps Proposed step size: 0.0000161850 New energy: -10088.7417439651 LBFGS step = 0.000016185 Function value and RMS = -10088.7417439651 0.0000786990 after 6 LBFGS steps Proposed step size: 0.0002168428 New energy: -10088.7417439930 LBFGS step = 0.000216843 Function value and RMS = -10088.7417439930 0.0001046166 after 7 LBFGS steps Proposed step size: 0.0003498119 New energy: -10088.7417440573 LBFGS step = 0.000349812 Function value and RMS = -10088.7417440573 0.0002098858 after 8 LBFGS steps Proposed step size: 0.0003579211 New energy: -10088.7417442007 LBFGS step = 0.000357921 Function value and RMS = -10088.7417442007 0.0001125208 after 9 LBFGS steps Proposed step size: 0.0003456467 New energy: -10088.7417440945 LBFGS step = 0.000345647 Function value and RMS = -10088.7417440945 0.0000912698 after 10 LBFGS steps Proposed step size: 0.0003248263 New energy: -10088.7417441728 LBFGS step = 0.000324826 Function value and RMS = -10088.7417441728 0.0001291637 after 11 LBFGS steps Proposed step size: 0.0004722592 New energy: -10088.7417442799 LBFGS step = 0.000472259 Function value and RMS = -10088.7417442799 0.0001736689 after 12 LBFGS steps Proposed step size: 0.0001942412 New energy: -10088.7417442966 LBFGS step = 0.000194241 Function value and RMS = -10088.7417442966 0.0001142573 after 13 LBFGS steps Proposed step size: 0.0002177032 New energy: -10088.7417443274 LBFGS step = 0.000217703 Function value and RMS = -10088.7417443274 0.0001057073 after 14 LBFGS steps Proposed step size: 0.0002320097 New energy: -10088.7417444009 LBFGS step = 0.000232010 Function value and RMS = -10088.7417444009 0.0001607507 after 15 LBFGS steps Proposed step size: 0.0002090256 New energy: -10088.7417444382 LBFGS step = 0.000209026 Function value and RMS = -10088.7417444382 0.0001171549 after 16 LBFGS steps Proposed step size: 0.0005454723 New energy: -10088.7417444745 LBFGS step = 0.000545472 Function value and RMS = -10088.7417444745 0.0001143276 after 17 LBFGS steps Proposed step size: 0.0004652873 New energy: -10088.7417445593 LBFGS step = 0.000465287 Function value and RMS = -10088.7417445593 0.0001926693 after 18 LBFGS steps Proposed step size: 0.0001413453 New energy: -10088.7417445630 LBFGS step = 0.000141345 Function value and RMS = -10088.7417445630 0.0001184526 after 19 LBFGS steps Proposed step size: 0.0002750774 New energy: -10088.7417446747 LBFGS step = 0.000275077 Function value and RMS = -10088.7417446747 0.0001054003 after 20 LBFGS steps Proposed step size: 0.0002792057 New energy: -10088.7417446962 LBFGS step = 0.000279206 Function value and RMS = -10088.7417446962 0.0001231125 after 21 LBFGS steps Proposed step size: 0.0006526110 New energy: -10088.7417447604 LBFGS step = 0.000652611 Function value and RMS = -10088.7417447604 0.0002905257 after 22 LBFGS steps Proposed step size: 0.0002094566 New energy: -10088.7417448200 LBFGS step = 0.000209457 Function value and RMS = -10088.7417448200 0.0001126608 after 23 LBFGS steps Proposed step size: 0.0001316424 New energy: -10088.7417448405 LBFGS step = 0.000131642 Function value and RMS = -10088.7417448405 0.0000945025 after 24 LBFGS steps Proposed step size: 0.0003236459 New energy: -10088.7417449038 LBFGS step = 0.000323646 Function value and RMS = -10088.7417449038 0.0001208714 after 25 LBFGS steps Proposed step size: 0.0004746295 New energy: -10088.7417449309 LBFGS step = 0.000474629 Function value and RMS = -10088.7417449309 0.0001406599 after 26 LBFGS steps Proposed step size: 0.0011015781 New energy: -10088.7417449458 LBFGS step = 0.001101578 Function value and RMS = -10088.7417449458 0.0003106251 after 27 LBFGS steps Proposed step size: 0.0001383965 New energy: -10088.7417449877 LBFGS step = 0.000138397 Function value and RMS = -10088.7417449877 0.0000888235 after 28 LBFGS steps Proposed step size: 0.0000179477 New energy: -10088.7417450622 LBFGS step = 0.000017948 Function value and RMS = -10088.7417450622 0.0000876588 after 29 LBFGS steps Proposed step size: 0.0002003103 New energy: -10088.7417450789 LBFGS step = 0.000200310 Function value and RMS = -10088.7417450789 0.0001121261 after 30 LBFGS steps Proposed step size: 0.0005356845 New energy: -10088.7417450314 LBFGS step = 0.000535684 Function value and RMS = -10088.7417450314 0.0003033159 after 31 LBFGS steps Proposed step size: 0.0002384062 New energy: -10088.7417451581 LBFGS step = 0.000238406 Function value and RMS = -10088.7417451581 0.0001154864 after 32 LBFGS steps Proposed step size: 0.0002883540 New energy: -10088.7417452084 LBFGS step = 0.000288354 Function value and RMS = -10088.7417452084 0.0000857851 after 33 LBFGS steps Proposed step size: 0.0004148793 New energy: -10088.7417452689 LBFGS step = 0.000414879 Function value and RMS = -10088.7417452689 0.0001109154 after 34 LBFGS steps Proposed step size: 0.0005178227 New energy: -10088.7417452997 LBFGS step = 0.000517823 Function value and RMS = -10088.7417452997 0.0001347928 after 35 LBFGS steps Proposed step size: 0.0012042379 New energy: -10088.7417452848 LBFGS step = 0.001204238 Function value and RMS = -10088.7417452848 0.0003679949 after 36 LBFGS steps Proposed step size: 0.0002941102 New energy: -10088.7417454058 LBFGS step = 0.000294110 Function value and RMS = -10088.7417454058 0.0000943727 after 37 LBFGS steps Proposed step size: 0.0000924162 New energy: -10088.7417453388 LBFGS step = 0.000092416 Function value and RMS = -10088.7417453388 0.0000866409 after 38 LBFGS steps Proposed step size: 0.0001219757 New energy: -10088.7417454105 LBFGS step = 0.000121976 Function value and RMS = -10088.7417454105 0.0001145864 after 39 LBFGS steps Proposed step size: 0.0005266164 New energy: -10088.7417455874 LBFGS step = 0.000526616 Function value and RMS = -10088.7417455874 0.0002234778 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005983395 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0002235 Beginning of optimization cycle 121. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78958 -7.79769 -7.78147 -10088.741749481298 -10088.741749483161 -10088.741745587438 Predicted gradient component = 0.0000009313 Function value and RMS = -7.7976934505 0.0007549612 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0489270790 ,factor on device: 0.0489270790 ,G norm: 0.0489270790 Proposed step size: 0.0048927079 D,D2,D3,E+,E-,E = -7.82963 -7.79762 -7.86163 -10088.741749498993 -10088.741749505512 -10088.741745587438 Predicted gradient component = 0.0000032596 New energy: -7.7976248202 LBFGS step = 0.000239386 Function value and RMS = -7.7976248202 0.0117495294 after 1 LBFGS steps Eigenvalue % change = 0.000880143 Proposed step size: 0.000216865 D,D2,D3,E+,E-,E = -7.80076 -7.79769 -7.80382 -10088.741749481298 -10088.741749494337 -10088.741745587438 Predicted gradient component = 0.0000065193 New energy: -7.7976940820 LBFGS step = 0.000216865 Function value and RMS = -7.7976940820 0.0003315545 after 2 LBFGS steps Eigenvalue % change = 0.000888234 Proposed step size: 0.000006095 D,D2,D3,E+,E-,E = -7.80635 -7.79769 -7.81500 -10088.741749486886 -10088.741749494337 -10088.741745587438 Predicted gradient component = 0.0000037253 New energy: -7.7976941877 LBFGS step = 0.000006095 Function value and RMS = -7.7976941877 0.0002593665 after 3 LBFGS steps Eigenvalue % change = 0.000001355 Diagonal inverse Hessian elements = 0.0005597437 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.797694 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797694 0.000000 0.500000 0.000669 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417455707 0.0002234778 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0006384669 New energy: -10088.7417456238 LBFGS step = 0.000638467 Function value and RMS = -10088.7417456238 0.0001243076 after 1 LBFGS steps Proposed step size: 0.0004610958 New energy: -10088.7417456433 LBFGS step = 0.000461096 Function value and RMS = -10088.7417456433 0.0000935129 after 2 LBFGS steps Proposed step size: 0.0006796205 New energy: -10088.7417457644 LBFGS step = 0.000679620 Function value and RMS = -10088.7417457644 0.0001428152 after 3 LBFGS steps Proposed step size: 0.0005538159 New energy: -10088.7417456973 LBFGS step = 0.000553816 Function value and RMS = -10088.7417456973 0.0001839119 after 4 LBFGS steps Proposed step size: 0.0001378608 New energy: -10088.7417458193 LBFGS step = 0.000137861 Function value and RMS = -10088.7417458193 0.0001321440 after 5 LBFGS steps Proposed step size: 0.0002924355 New energy: -10088.7417459162 LBFGS step = 0.000292435 Function value and RMS = -10088.7417459162 0.0001372149 after 6 LBFGS steps Proposed step size: 0.0002675130 New energy: -10088.7417459348 LBFGS step = 0.000267513 Function value and RMS = -10088.7417459348 0.0001900796 after 7 LBFGS steps Proposed step size: 0.0001332352 New energy: -10088.7417460401 LBFGS step = 0.000133235 Function value and RMS = -10088.7417460401 0.0001367629 after 8 LBFGS steps Proposed step size: 0.0008586027 New energy: -10088.7417460494 LBFGS step = 0.000858603 Function value and RMS = -10088.7417460494 0.0001067576 after 9 LBFGS steps Proposed step size: 0.0003584651 New energy: -10088.7417460904 LBFGS step = 0.000358465 Function value and RMS = -10088.7417460904 0.0001266071 after 10 LBFGS steps Proposed step size: 0.0010204985 New energy: -10088.7417461462 LBFGS step = 0.001020499 Function value and RMS = -10088.7417461462 0.0001221799 after 11 LBFGS steps Proposed step size: 0.0005271622 New energy: -10088.7417462254 LBFGS step = 0.000527162 Function value and RMS = -10088.7417462254 0.0002137942 after 12 LBFGS steps Proposed step size: 0.0001386410 New energy: -10088.7417463036 LBFGS step = 0.000138641 Function value and RMS = -10088.7417463036 0.0001387552 after 13 LBFGS steps Proposed step size: 0.0001973317 New energy: -10088.7417464443 LBFGS step = 0.000197332 Function value and RMS = -10088.7417464443 0.0001081705 after 14 LBFGS steps Proposed step size: 0.0003744996 New energy: -10088.7417463856 LBFGS step = 0.000374500 Function value and RMS = -10088.7417463856 0.0001449004 after 15 LBFGS steps Proposed step size: 0.0007289268 New energy: -10088.7417465011 LBFGS step = 0.000728927 Function value and RMS = -10088.7417465011 0.0001333931 after 16 LBFGS steps Proposed step size: 0.0008620003 New energy: -10088.7417465011 LBFGS step = 0.000862000 Function value and RMS = -10088.7417465011 0.0001922998 after 17 LBFGS steps Proposed step size: 0.0008234979 New energy: -10088.7417465700 LBFGS step = 0.000823498 Function value and RMS = -10088.7417465700 0.0001566886 after 18 LBFGS steps Proposed step size: 0.0001641029 New energy: -10088.7417466743 LBFGS step = 0.000164103 Function value and RMS = -10088.7417466743 0.0001146687 after 19 LBFGS steps Proposed step size: 0.0001544239 New energy: -10088.7417467628 LBFGS step = 0.000154424 Function value and RMS = -10088.7417467628 0.0001236913 after 20 LBFGS steps Proposed step size: 0.0005467707 New energy: -10088.7417468270 LBFGS step = 0.000546771 Function value and RMS = -10088.7417468270 0.0002686011 after 21 LBFGS steps Proposed step size: 0.0003005304 New energy: -10088.7417468382 LBFGS step = 0.000300530 Function value and RMS = -10088.7417468382 0.0001309494 after 22 LBFGS steps Proposed step size: 0.0005728613 New energy: -10088.7417469313 LBFGS step = 0.000572861 Function value and RMS = -10088.7417469313 0.0001119057 after 23 LBFGS steps Proposed step size: 0.0005630844 New energy: -10088.7417469472 LBFGS step = 0.000563084 Function value and RMS = -10088.7417469472 0.0001328148 after 24 LBFGS steps Proposed step size: 0.0010931610 New energy: -10088.7417470682 LBFGS step = 0.001093161 Function value and RMS = -10088.7417470682 0.0003423850 after 25 LBFGS steps Proposed step size: 0.0005048100 New energy: -10088.7417471288 LBFGS step = 0.000504810 Function value and RMS = -10088.7417471288 0.0001379536 after 26 LBFGS steps Proposed step size: 0.0001423659 New energy: -10088.7417471670 LBFGS step = 0.000142366 Function value and RMS = -10088.7417471670 0.0001086448 after 27 LBFGS steps Proposed step size: 0.0002592683 New energy: -10088.7417472657 LBFGS step = 0.000259268 Function value and RMS = -10088.7417472657 0.0001371254 after 28 LBFGS steps Proposed step size: 0.0006938257 New energy: -10088.7417473365 LBFGS step = 0.000693826 Function value and RMS = -10088.7417473365 0.0002378069 after 29 LBFGS steps Proposed step size: 0.0009196271 New energy: -10088.7417474343 LBFGS step = 0.000919627 Function value and RMS = -10088.7417474343 0.0001500723 after 30 LBFGS steps Proposed step size: 0.0005016592 New energy: -10088.7417475916 LBFGS step = 0.000501659 Function value and RMS = -10088.7417475916 0.0001155766 after 31 LBFGS steps Proposed step size: 0.0008471611 New energy: -10088.7417476047 LBFGS step = 0.000847161 Function value and RMS = -10088.7417476047 0.0002038273 after 32 LBFGS steps Proposed step size: 0.0003410747 New energy: -10088.7417476112 LBFGS step = 0.000341075 Function value and RMS = -10088.7417476112 0.0001594877 after 33 LBFGS steps Proposed step size: 0.0002492189 New energy: -10088.7417476699 LBFGS step = 0.000249219 Function value and RMS = -10088.7417476699 0.0001430106 after 34 LBFGS steps Proposed step size: 0.0007694234 New energy: -10088.7417478012 LBFGS step = 0.000769423 Function value and RMS = -10088.7417478012 0.0002028458 after 35 LBFGS steps Proposed step size: 0.0006443105 New energy: -10088.7417478571 LBFGS step = 0.000644311 Function value and RMS = -10088.7417478571 0.0002335964 after 36 LBFGS steps Proposed step size: 0.0000828715 New energy: -10088.7417479632 LBFGS step = 0.000082872 Function value and RMS = -10088.7417479632 0.0001456920 after 37 LBFGS steps Proposed step size: 0.0005253473 New energy: -10088.7417479716 LBFGS step = 0.000525347 Function value and RMS = -10088.7417479716 0.0001284814 after 38 LBFGS steps Proposed step size: 0.0004487623 New energy: -10088.7417480024 LBFGS step = 0.000448762 Function value and RMS = -10088.7417480024 0.0001439940 after 39 LBFGS steps Proposed step size: 0.0013164733 New energy: -10088.7417481588 LBFGS step = 0.001316473 Function value and RMS = -10088.7417481588 0.0003943023 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005358667 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0003943 Beginning of optimization cycle 122. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.85943 -7.79750 -7.92136 -10088.741752097383 -10088.741752079688 -10088.741748158820 Predicted gradient component = -0.0000088476 Function value and RMS = -7.7975000643 0.0012849440 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0832738904 ,factor on device: 0.0832738904 ,G norm: 0.0832738904 Proposed step size: 0.0083273890 D,D2,D3,E+,E-,E = -7.86223 -7.79680 -7.92765 -10088.741752088070 -10088.741752091795 -10088.741748158820 Predicted gradient component = 0.0000018626 New energy: -7.7968021374 LBFGS step = 0.000693454 Function value and RMS = -7.7968021374 0.0379568556 after 1 LBFGS steps Eigenvalue % change = 0.008951450 Proposed step size: 0.000660203 D,D2,D3,E+,E-,E = -7.82777 -7.79750 -7.85803 -10088.741752077825 -10088.741752067581 -10088.741748158820 Predicted gradient component = -0.0000051223 New energy: -7.7975016448 LBFGS step = 0.000660203 Function value and RMS = -7.7975016448 0.0005571319 after 2 LBFGS steps Eigenvalue % change = 0.008970917 Proposed step size: 0.000009672 D,D2,D3,E+,E-,E = -7.81938 -7.79750 -7.84127 -10088.741752049886 -10088.741752087139 -10088.741748158820 Predicted gradient component = 0.0000186265 New energy: -7.7975019247 LBFGS step = 0.000009672 Function value and RMS = -7.7975019247 0.0004446053 after 3 LBFGS steps Eigenvalue % change = 0.000003590 Proposed step size: 0.000054144 D,D2,D3,E+,E-,E = -7.82963 -7.79750 -7.86176 -10088.741752073169 -10088.741752074100 -10088.741748158820 Predicted gradient component = 0.0000004657 New energy: -7.7975025663 LBFGS step = 0.000054144 Function value and RMS = -7.7975025663 0.0005957822 after 4 LBFGS steps Eigenvalue % change = 0.000008228 Proposed step size: 0.000036034 D,D2,D3,E+,E-,E = -7.83522 -7.79750 -7.87293 -10088.741752072237 -10088.741752080619 -10088.741748158820 Predicted gradient component = 0.0000041910 New energy: -7.7975021957 LBFGS step = 0.000036034 Function value and RMS = -7.7975021957 0.0013666081 after 5 LBFGS steps Eigenvalue % change = 0.000004753 Proposed step size: 0.000022105 D,D2,D3,E+,E-,E = -7.82032 -7.79750 -7.84313 -10088.741752058268 -10088.741752079688 -10088.741748158820 Predicted gradient component = 0.0000107102 New energy: -7.7975027665 LBFGS step = 0.000022105 Function value and RMS = -7.7975027665 0.0002493783 after 6 LBFGS steps Eigenvalue % change = 0.000007321 Diagonal inverse Hessian elements = 0.0001616594 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.797503 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797503 0.000000 0.500000 0.000185 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417481821 0.0003943023 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0005826901 New energy: -10088.7417483162 LBFGS step = 0.000582690 Function value and RMS = -10088.7417483162 0.0001262638 after 1 LBFGS steps Proposed step size: 0.0000311569 New energy: -10088.7417483181 LBFGS step = 0.000031157 Function value and RMS = -10088.7417483181 0.0001004964 after 2 LBFGS steps Proposed step size: 0.0002677122 New energy: -10088.7417483116 LBFGS step = 0.000267712 Function value and RMS = -10088.7417483116 0.0001244955 after 3 LBFGS steps Proposed step size: 0.0006751625 New energy: -10088.7417483693 LBFGS step = 0.000675163 Function value and RMS = -10088.7417483693 0.0003106228 after 4 LBFGS steps Proposed step size: 0.0002431075 New energy: -10088.7417484848 LBFGS step = 0.000243107 Function value and RMS = -10088.7417484848 0.0001464287 after 5 LBFGS steps Proposed step size: 0.0004323391 New energy: -10088.7417484969 LBFGS step = 0.000432339 Function value and RMS = -10088.7417484969 0.0001065972 after 6 LBFGS steps Proposed step size: 0.0004550533 New energy: -10088.7417486385 LBFGS step = 0.000455053 Function value and RMS = -10088.7417486385 0.0001284925 after 7 LBFGS steps Proposed step size: 0.0007330359 New energy: -10088.7417487018 LBFGS step = 0.000733036 Function value and RMS = -10088.7417487018 0.0001610509 after 8 LBFGS steps Proposed step size: 0.0015863097 New energy: -10088.7417486534 LBFGS step = 0.001586310 Function value and RMS = -10088.7417486534 0.0004762620 after 9 LBFGS steps Proposed step size: 0.0004661487 New energy: -10088.7417487940 LBFGS step = 0.000466149 Function value and RMS = -10088.7417487940 0.0001123737 after 10 LBFGS steps Proposed step size: 0.0000810718 New energy: -10088.7417488396 LBFGS step = 0.000081072 Function value and RMS = -10088.7417488396 0.0000942587 after 11 LBFGS steps Proposed step size: 0.0001816001 New energy: -10088.7417488834 LBFGS step = 0.000181600 Function value and RMS = -10088.7417488834 0.0001253546 after 12 LBFGS steps Proposed step size: 0.0005747288 New energy: -10088.7417489737 LBFGS step = 0.000574729 Function value and RMS = -10088.7417489737 0.0002132971 after 13 LBFGS steps Proposed step size: 0.0009461855 New energy: -10088.7417490575 LBFGS step = 0.000946186 Function value and RMS = -10088.7417490575 0.0001546511 after 14 LBFGS steps Proposed step size: 0.0005763879 New energy: -10088.7417491442 LBFGS step = 0.000576388 Function value and RMS = -10088.7417491442 0.0001112017 after 15 LBFGS steps Proposed step size: 0.0009309422 New energy: -10088.7417492187 LBFGS step = 0.000930942 Function value and RMS = -10088.7417492187 0.0001915311 after 16 LBFGS steps Proposed step size: 0.0004431372 New energy: -10088.7417491926 LBFGS step = 0.000443137 Function value and RMS = -10088.7417491926 0.0001745755 after 17 LBFGS steps Proposed step size: 0.0001525917 New energy: -10088.7417493081 LBFGS step = 0.000152592 Function value and RMS = -10088.7417493081 0.0001469380 after 18 LBFGS steps Proposed step size: 0.0006991816 New energy: -10088.7417494180 LBFGS step = 0.000699182 Function value and RMS = -10088.7417494180 0.0001677287 after 19 LBFGS steps Proposed step size: 0.0007616038 New energy: -10088.7417494180 LBFGS step = 0.000761604 Function value and RMS = -10088.7417494180 0.0003274295 after 20 LBFGS steps Proposed step size: 0.0000310351 New energy: -10088.7417494748 LBFGS step = 0.000031035 Function value and RMS = -10088.7417494748 0.0001384927 after 21 LBFGS steps Proposed step size: 0.0002473651 New energy: -10088.7417495456 LBFGS step = 0.000247365 Function value and RMS = -10088.7417495456 0.0001039388 after 22 LBFGS steps Proposed step size: 0.0006226413 New energy: -10088.7417496517 LBFGS step = 0.000622641 Function value and RMS = -10088.7417496517 0.0001369139 after 23 LBFGS steps Proposed step size: 0.0007061208 New energy: -10088.7417497141 LBFGS step = 0.000706121 Function value and RMS = -10088.7417497141 0.0001420080 after 24 LBFGS steps Proposed step size: 0.0017043604 New energy: -10088.7417496759 LBFGS step = 0.001704360 Function value and RMS = -10088.7417496759 0.0005955005 after 25 LBFGS steps Proposed step size: 0.0000454472 New energy: -10088.7417498101 LBFGS step = 0.000045447 Function value and RMS = -10088.7417498101 0.0001398432 after 26 LBFGS steps Proposed step size: 0.0000197794 New energy: -10088.7417499293 LBFGS step = 0.000019779 Function value and RMS = -10088.7417499293 0.0000920407 after 27 LBFGS steps Proposed step size: 0.0003462151 New energy: -10088.7417500000 LBFGS step = 0.000346215 Function value and RMS = -10088.7417500000 0.0001214845 after 28 LBFGS steps Proposed step size: 0.0006726663 New energy: -10088.7417501928 LBFGS step = 0.000672666 Function value and RMS = -10088.7417501928 0.0001500019 after 29 LBFGS steps Proposed step size: 0.0019239420 New energy: -10088.7417501854 LBFGS step = 0.001923942 Function value and RMS = -10088.7417501854 0.0004982608 after 30 LBFGS steps Proposed step size: 0.0002715707 New energy: -10088.7417503428 LBFGS step = 0.000271571 Function value and RMS = -10088.7417503428 0.0001075452 after 31 LBFGS steps Proposed step size: 0.0000511756 New energy: -10088.7417504014 LBFGS step = 0.000051176 Function value and RMS = -10088.7417504014 0.0000948627 after 32 LBFGS steps Proposed step size: 0.0004094963 New energy: -10088.7417504415 LBFGS step = 0.000409496 Function value and RMS = -10088.7417504415 0.0001201422 after 33 LBFGS steps Proposed step size: 0.0007135696 New energy: -10088.7417504359 LBFGS step = 0.000713570 Function value and RMS = -10088.7417504359 0.0003061309 after 34 LBFGS steps Proposed step size: 0.0004980115 New energy: -10088.7417506631 LBFGS step = 0.000498012 Function value and RMS = -10088.7417506631 0.0001337993 after 35 LBFGS steps Proposed step size: 0.0004117609 New energy: -10088.7417506417 LBFGS step = 0.000411761 Function value and RMS = -10088.7417506417 0.0001025927 after 36 LBFGS steps Proposed step size: 0.0005101515 New energy: -10088.7417507069 LBFGS step = 0.000510151 Function value and RMS = -10088.7417507069 0.0001280925 after 37 LBFGS steps Proposed step size: 0.0008737680 New energy: -10088.7417508131 LBFGS step = 0.000873768 Function value and RMS = -10088.7417508131 0.0002291686 after 38 LBFGS steps Proposed step size: 0.0007840200 New energy: -10088.7417509025 LBFGS step = 0.000784020 Function value and RMS = -10088.7417509025 0.0001367864 after 39 LBFGS steps Proposed step size: 0.0001692088 New energy: -10088.7417508820 LBFGS step = 0.000169209 Function value and RMS = -10088.7417508820 0.0001033993 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009092520 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001034 Beginning of optimization cycle 123. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.84919 -7.79812 -7.90026 -10088.741754875518 -10088.741754737683 -10088.741750882007 Predicted gradient component = -0.0000689179 Function value and RMS = -7.7981157444 0.0009649741 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0625374668 ,factor on device: 0.0625374668 ,G norm: 0.0625374668 Proposed step size: 0.0062537467 D,D2,D3,E+,E-,E = -7.86968 -7.79795 -7.94140 -10088.741754864343 -10088.741754769348 -10088.741750882007 Predicted gradient component = -0.0000474975 New energy: -7.7979544748 LBFGS step = 0.000391093 Function value and RMS = -7.7979544748 0.0163612850 after 1 LBFGS steps Eigenvalue % change = 0.002068100 Proposed step size: 0.000358511 D,D2,D3,E+,E-,E = -7.82590 -7.79812 -7.85369 -10088.741754847579 -10088.741754742339 -10088.741750882007 Predicted gradient component = -0.0000526197 New energy: -7.7981168715 LBFGS step = 0.000358511 Function value and RMS = -7.7981168715 0.0003769299 after 2 LBFGS steps Eigenvalue % change = 0.002082511 Proposed step size: 0.000007783 D,D2,D3,E+,E-,E = -7.81193 -7.79812 -7.82575 -10088.741754837334 -10088.741754738614 -10088.741750882007 Predicted gradient component = -0.0000493601 New energy: -7.7981170146 LBFGS step = 0.000007783 Function value and RMS = -7.7981170146 0.0003197625 after 3 LBFGS steps Eigenvalue % change = 0.000001836 Proposed step size: 0.000035887 D,D2,D3,E+,E-,E = -7.85571 -7.79812 -7.91329 -10088.741754882038 -10088.741754737683 -10088.741750882007 Predicted gradient component = -0.0000721775 New energy: -7.7981173926 LBFGS step = 0.000035887 Function value and RMS = -7.7981173926 0.0003095128 after 4 LBFGS steps Eigenvalue % change = 0.000004848 Proposed step size: 0.000033229 D,D2,D3,E+,E-,E = -7.82218 -7.79812 -7.84624 -10088.741754849441 -10088.741754736751 -10088.741750882007 Predicted gradient component = -0.0000563450 New energy: -7.7981175624 LBFGS step = 0.000033229 Function value and RMS = -7.7981175624 0.0005457571 after 5 LBFGS steps Eigenvalue % change = 0.000002178 Proposed step size: 0.000016244 D,D2,D3,E+,E-,E = -7.79331 -7.79812 -7.78850 -10088.741754837334 -10088.741754719988 -10088.741750882007 Predicted gradient component = -0.0000586733 New energy: -7.7981177165 LBFGS step = 0.000016244 Function value and RMS = -7.7981177165 0.0002391096 after 6 LBFGS steps Eigenvalue % change = 0.000001976 Diagonal inverse Hessian elements = 0.0002076949 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.798118 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798118 0.000000 0.500000 0.000304 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417508587 0.0001033993 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0003313210 New energy: -10088.7417510496 LBFGS step = 0.000331321 Function value and RMS = -10088.7417510496 0.0001906717 after 1 LBFGS steps Proposed step size: 0.0003309828 New energy: -10088.7417511204 LBFGS step = 0.000330983 Function value and RMS = -10088.7417511204 0.0001651628 after 2 LBFGS steps Proposed step size: 0.0003064709 New energy: -10088.7417510403 LBFGS step = 0.000306471 Function value and RMS = -10088.7417510403 0.0001365862 after 3 LBFGS steps Proposed step size: 0.0011717314 New energy: -10088.7417512713 LBFGS step = 0.001171731 Function value and RMS = -10088.7417512713 0.0001786221 after 4 LBFGS steps Proposed step size: 0.0008168786 New energy: -10088.7417512592 LBFGS step = 0.000816879 Function value and RMS = -10088.7417512592 0.0002805528 after 5 LBFGS steps Proposed step size: 0.0001369949 New energy: -10088.7417513179 LBFGS step = 0.000136995 Function value and RMS = -10088.7417513179 0.0001390506 after 6 LBFGS steps Proposed step size: 0.0000968532 New energy: -10088.7417513346 LBFGS step = 0.000096853 Function value and RMS = -10088.7417513346 0.0001044099 after 7 LBFGS steps Proposed step size: 0.0003911645 New energy: -10088.7417513747 LBFGS step = 0.000391164 Function value and RMS = -10088.7417513747 0.0001430667 after 8 LBFGS steps Proposed step size: 0.0006888929 New energy: -10088.7417515106 LBFGS step = 0.000688893 Function value and RMS = -10088.7417515106 0.0001507136 after 9 LBFGS steps Proposed step size: 0.0020402291 New energy: -10088.7417512815 LBFGS step = 0.002040229 Function value and RMS = -10088.7417512815 0.0007975598 after 10 LBFGS steps Proposed step size: 0.0004062574 New energy: -10088.7417516587 LBFGS step = 0.000406257 Function value and RMS = -10088.7417516587 0.0001397584 after 11 LBFGS steps Proposed step size: 0.0000890840 New energy: -10088.7417516252 LBFGS step = 0.000089084 Function value and RMS = -10088.7417516252 0.0000971111 after 12 LBFGS steps Proposed step size: 0.0005932462 New energy: -10088.7417517416 LBFGS step = 0.000593246 Function value and RMS = -10088.7417517416 0.0001186840 after 13 LBFGS steps Proposed step size: 0.0006637793 New energy: -10088.7417518357 LBFGS step = 0.000663779 Function value and RMS = -10088.7417518357 0.0001437923 after 14 LBFGS steps Proposed step size: 0.0019841186 New energy: -10088.7417518971 LBFGS step = 0.001984119 Function value and RMS = -10088.7417518971 0.0005096251 after 15 LBFGS steps Proposed step size: 0.0004058595 New energy: -10088.7417519428 LBFGS step = 0.000405860 Function value and RMS = -10088.7417519428 0.0001127726 after 16 LBFGS steps Proposed step size: 0.0000482391 New energy: -10088.7417520192 LBFGS step = 0.000048239 Function value and RMS = -10088.7417520192 0.0000986231 after 17 LBFGS steps Proposed step size: 0.0002974588 New energy: -10088.7417520713 LBFGS step = 0.000297459 Function value and RMS = -10088.7417520713 0.0001277733 after 18 LBFGS steps Proposed step size: 0.0008360821 New energy: -10088.7417521561 LBFGS step = 0.000836082 Function value and RMS = -10088.7417521561 0.0003332799 after 19 LBFGS steps Proposed step size: 0.0004004726 New energy: -10088.7417521626 LBFGS step = 0.000400473 Function value and RMS = -10088.7417521626 0.0001404600 after 20 LBFGS steps Proposed step size: 0.0005074232 New energy: -10088.7417522781 LBFGS step = 0.000507423 Function value and RMS = -10088.7417522781 0.0001079690 after 21 LBFGS steps Proposed step size: 0.0006424771 New energy: -10088.7417523079 LBFGS step = 0.000642477 Function value and RMS = -10088.7417523079 0.0001354835 after 22 LBFGS steps Proposed step size: 0.0009347963 New energy: -10088.7417524513 LBFGS step = 0.000934796 Function value and RMS = -10088.7417524513 0.0001897308 after 23 LBFGS steps Proposed step size: 0.0017145243 New energy: -10088.7417524783 LBFGS step = 0.001714524 Function value and RMS = -10088.7417524783 0.0003065277 after 24 LBFGS steps Proposed step size: 0.0002453496 New energy: -10088.7417525407 LBFGS step = 0.000245350 Function value and RMS = -10088.7417525407 0.0001228618 after 25 LBFGS steps Proposed step size: 0.0001785370 New energy: -10088.7417526478 LBFGS step = 0.000178537 Function value and RMS = -10088.7417526478 0.0001289256 after 26 LBFGS steps Proposed step size: 0.0001973624 New energy: -10088.7417527502 LBFGS step = 0.000197362 Function value and RMS = -10088.7417527502 0.0001563717 after 27 LBFGS steps Proposed step size: 0.0009785240 New energy: -10088.7417528424 LBFGS step = 0.000978524 Function value and RMS = -10088.7417528424 0.0003481845 after 28 LBFGS steps Proposed step size: 0.0008662750 New energy: -10088.7417529253 LBFGS step = 0.000866275 Function value and RMS = -10088.7417529253 0.0001546845 after 29 LBFGS steps Proposed step size: 0.0007178172 New energy: -10088.7417529868 LBFGS step = 0.000717817 Function value and RMS = -10088.7417529868 0.0001220917 after 30 LBFGS steps Proposed step size: 0.0009719980 New energy: -10088.7417530725 LBFGS step = 0.000971998 Function value and RMS = -10088.7417530725 0.0001526072 after 31 LBFGS steps Proposed step size: 0.0010119552 New energy: -10088.7417531470 LBFGS step = 0.001011955 Function value and RMS = -10088.7417531470 0.0002576558 after 32 LBFGS steps Proposed step size: 0.0006521022 New energy: -10088.7417532112 LBFGS step = 0.000652102 Function value and RMS = -10088.7417532112 0.0001549502 after 33 LBFGS steps Proposed step size: 0.0002079576 New energy: -10088.7417532960 LBFGS step = 0.000207958 Function value and RMS = -10088.7417532960 0.0001207670 after 34 LBFGS steps Proposed step size: 0.0002459757 New energy: -10088.7417534096 LBFGS step = 0.000245976 Function value and RMS = -10088.7417534096 0.0001983922 after 35 LBFGS steps Proposed step size: 0.0003531558 New energy: -10088.7417534748 LBFGS step = 0.000353156 Function value and RMS = -10088.7417534748 0.0001662057 after 36 LBFGS steps Proposed step size: 0.0006151278 New energy: -10088.7417535763 LBFGS step = 0.000615128 Function value and RMS = -10088.7417535763 0.0001426124 after 37 LBFGS steps Proposed step size: 0.0014056281 New energy: -10088.7417536052 LBFGS step = 0.001405628 Function value and RMS = -10088.7417536052 0.0002815368 after 38 LBFGS steps Proposed step size: 0.0006344706 New energy: -10088.7417537421 LBFGS step = 0.000634471 Function value and RMS = -10088.7417537421 0.0001479285 after 39 LBFGS steps Proposed step size: 0.0000691332 New energy: -10088.7417537477 LBFGS step = 0.000069133 Function value and RMS = -10088.7417537477 0.0001275918 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009267937 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001276 Beginning of optimization cycle 124. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81566 -7.79789 -7.83343 -10088.741757629439 -10088.741757681593 -10088.741753747687 Predicted gradient component = 0.0000260770 Function value and RMS = -7.7978913041 0.0012004995 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0778012615 ,factor on device: 0.0778012615 ,G norm: 0.0778012615 Proposed step size: 0.0077801262 D,D2,D3,E+,E-,E = -7.77747 -7.79751 -7.75744 -10088.741757639684 -10088.741757633165 -10088.741753747687 Predicted gradient component = -0.0000032596 New energy: -7.7975118861 LBFGS step = 0.000605304 Function value and RMS = -7.7975118861 0.0242265978 after 1 LBFGS steps Eigenvalue % change = 0.004865886 Proposed step size: 0.000563436 D,D2,D3,E+,E-,E = -7.77282 -7.79789 -7.74774 -10088.741757604294 -10088.741757663898 -10088.741753747687 Predicted gradient component = 0.0000298023 New energy: -7.7978930058 LBFGS step = 0.000563436 Function value and RMS = -7.7978930058 0.0004359729 after 2 LBFGS steps Eigenvalue % change = 0.004887470 Proposed step size: 0.000009016 D,D2,D3,E+,E-,E = -7.83149 -7.79789 -7.86509 -10088.741757649928 -10088.741757676937 -10088.741753747687 Predicted gradient component = 0.0000135042 New energy: -7.7978931389 LBFGS step = 0.000009016 Function value and RMS = -7.7978931389 0.0004035507 after 3 LBFGS steps Eigenvalue % change = 0.000001708 Proposed step size: 0.000009213 D,D2,D3,E+,E-,E = -7.78865 -7.79789 -7.77941 -10088.741757615469 -10088.741757668555 -10088.741753747687 Predicted gradient component = 0.0000265427 New energy: -7.7978932799 LBFGS step = 0.000009213 Function value and RMS = -7.7978932799 0.0003514189 after 4 LBFGS steps Eigenvalue % change = 0.000001809 Proposed step size: 0.000040250 D,D2,D3,E+,E-,E = -7.78586 -7.79789 -7.77382 -10088.741757620126 -10088.741757661104 -10088.741753747687 Predicted gradient component = 0.0000204891 New energy: -7.7978935846 LBFGS step = 0.000040250 Function value and RMS = -7.7978935846 0.0003733320 after 5 LBFGS steps Eigenvalue % change = 0.000003908 Proposed step size: 0.000036469 D,D2,D3,E+,E-,E = -7.78213 -7.79789 -7.76637 -10088.741757604294 -10088.741757673211 -10088.741753747687 Predicted gradient component = 0.0000344589 New energy: -7.7978934817 LBFGS step = 0.000036469 Function value and RMS = -7.7978934817 0.0009405347 after 6 LBFGS steps Eigenvalue % change = 0.000001320 Proposed step size: 0.000014908 D,D2,D3,E+,E-,E = -7.79144 -7.79789 -7.78500 -10088.741757607087 -10088.741757679731 -10088.741753747687 Predicted gradient component = 0.0000363216 New energy: -7.7978937522 LBFGS step = 0.000014908 Function value and RMS = -7.7978937522 0.0002343715 after 7 LBFGS steps Eigenvalue % change = 0.000003468 Diagonal inverse Hessian elements = 0.0001681804 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.797894 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.797894 -0.000000 0.500000 0.000101 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417537589 0.0001275918 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0005069723 New energy: -10088.7417538399 LBFGS step = 0.000506972 Function value and RMS = -10088.7417538399 0.0001629573 after 1 LBFGS steps Proposed step size: 0.0006687027 New energy: -10088.7417538622 LBFGS step = 0.000668703 Function value and RMS = -10088.7417538622 0.0003121071 after 2 LBFGS steps Proposed step size: 0.0000097849 New energy: -10088.7417539572 LBFGS step = 0.000009785 Function value and RMS = -10088.7417539572 0.0001393370 after 3 LBFGS steps Proposed step size: 0.0002513790 New energy: -10088.7417540262 LBFGS step = 0.000251379 Function value and RMS = -10088.7417540262 0.0001030573 after 4 LBFGS steps Proposed step size: 0.0005164803 New energy: -10088.7417540839 LBFGS step = 0.000516480 Function value and RMS = -10088.7417540839 0.0001433622 after 5 LBFGS steps Proposed step size: 0.0008213424 New energy: -10088.7417541491 LBFGS step = 0.000821342 Function value and RMS = -10088.7417541491 0.0001586672 after 6 LBFGS steps Proposed step size: 0.0014429122 New energy: -10088.7417540634 LBFGS step = 0.001442912 Function value and RMS = -10088.7417540634 0.0006373507 after 7 LBFGS steps Proposed step size: 0.0002287871 New energy: -10088.7417542906 LBFGS step = 0.000228787 Function value and RMS = -10088.7417542906 0.0001530309 after 8 LBFGS steps Proposed step size: 0.0000338344 New energy: -10088.7417543884 LBFGS step = 0.000033834 Function value and RMS = -10088.7417543884 0.0001000336 after 9 LBFGS steps Proposed step size: 0.0003404411 New energy: -10088.7417544378 LBFGS step = 0.000340441 Function value and RMS = -10088.7417544378 0.0001234939 after 10 LBFGS steps Proposed step size: 0.0005707605 New energy: -10088.7417544769 LBFGS step = 0.000570761 Function value and RMS = -10088.7417544769 0.0001505435 after 11 LBFGS steps Proposed step size: 0.0013751649 New energy: -10088.7417545998 LBFGS step = 0.001375165 Function value and RMS = -10088.7417545998 0.0003000167 after 12 LBFGS steps Proposed step size: 0.0002421075 New energy: -10088.7417546902 LBFGS step = 0.000242107 Function value and RMS = -10088.7417546902 0.0001215084 after 13 LBFGS steps Proposed step size: 0.0000856600 New energy: -10088.7417546976 LBFGS step = 0.000085660 Function value and RMS = -10088.7417546976 0.0001235129 after 14 LBFGS steps Proposed step size: 0.0003698027 New energy: -10088.7417547833 LBFGS step = 0.000369803 Function value and RMS = -10088.7417547833 0.0001692017 after 15 LBFGS steps Proposed step size: 0.0010576173 New energy: -10088.7417548774 LBFGS step = 0.001057617 Function value and RMS = -10088.7417548774 0.0002924472 after 16 LBFGS steps Proposed step size: 0.0000725620 New energy: -10088.7417550171 LBFGS step = 0.000072562 Function value and RMS = -10088.7417550171 0.0001167705 after 17 LBFGS steps Proposed step size: 0.0002529921 New energy: -10088.7417549202 LBFGS step = 0.000252992 Function value and RMS = -10088.7417549202 0.0001108551 after 18 LBFGS steps Proposed step size: 0.0004352779 New energy: -10088.7417550217 LBFGS step = 0.000435278 Function value and RMS = -10088.7417550217 0.0001363980 after 19 LBFGS steps Proposed step size: 0.0009217652 New energy: -10088.7417551000 LBFGS step = 0.000921765 Function value and RMS = -10088.7417551000 0.0002437952 after 20 LBFGS steps Proposed step size: 0.0010665817 New energy: -10088.7417552155 LBFGS step = 0.001066582 Function value and RMS = -10088.7417552155 0.0001659801 after 21 LBFGS steps Proposed step size: 0.0000229444 New energy: -10088.7417553412 LBFGS step = 0.000022944 Function value and RMS = -10088.7417553412 0.0001008378 after 22 LBFGS steps Proposed step size: 0.0001244109 New energy: -10088.7417553272 LBFGS step = 0.000124411 Function value and RMS = -10088.7417553272 0.0001305326 after 23 LBFGS steps Proposed step size: 0.0003901258 New energy: -10088.7417553151 LBFGS step = 0.000390126 Function value and RMS = -10088.7417553151 0.0001837573 after 24 LBFGS steps Proposed step size: 0.0006400545 New energy: -10088.7417554222 LBFGS step = 0.000640055 Function value and RMS = -10088.7417554222 0.0001440499 after 25 LBFGS steps Proposed step size: 0.0008857833 New energy: -10088.7417554716 LBFGS step = 0.000885783 Function value and RMS = -10088.7417554716 0.0001958123 after 26 LBFGS steps Proposed step size: 0.0006962376 New energy: -10088.7417554958 LBFGS step = 0.000696238 Function value and RMS = -10088.7417554958 0.0001216950 after 27 LBFGS steps Proposed step size: 0.0000118898 New energy: -10088.7417555228 LBFGS step = 0.000011890 Function value and RMS = -10088.7417555228 0.0001087318 after 28 LBFGS steps Proposed step size: 0.0001884898 New energy: -10088.7417556755 LBFGS step = 0.000188490 Function value and RMS = -10088.7417556755 0.0001779090 after 29 LBFGS steps Proposed step size: 0.0004618625 New energy: -10088.7417556513 LBFGS step = 0.000461862 Function value and RMS = -10088.7417556513 0.0001724074 after 30 LBFGS steps Proposed step size: 0.0001176660 New energy: -10088.7417557277 LBFGS step = 0.000117666 Function value and RMS = -10088.7417557277 0.0001050604 after 31 LBFGS steps Proposed step size: 0.0004666392 New energy: -10088.7417557370 LBFGS step = 0.000466639 Function value and RMS = -10088.7417557370 0.0000922449 after 32 LBFGS steps Proposed step size: 0.0004163461 New energy: -10088.7417557538 LBFGS step = 0.000416346 Function value and RMS = -10088.7417557538 0.0001186304 after 33 LBFGS steps Proposed step size: 0.0008974045 New energy: -10088.7417558832 LBFGS step = 0.000897404 Function value and RMS = -10088.7417558832 0.0002001260 after 34 LBFGS steps Proposed step size: 0.0001369410 New energy: -10088.7417559084 LBFGS step = 0.000136941 Function value and RMS = -10088.7417559084 0.0001014143 after 35 LBFGS steps Proposed step size: 0.0000136278 New energy: -10088.7417559298 LBFGS step = 0.000013628 Function value and RMS = -10088.7417559298 0.0000996127 after 36 LBFGS steps Proposed step size: 0.0001504733 New energy: -10088.7417560136 LBFGS step = 0.000150473 Function value and RMS = -10088.7417560136 0.0001230816 after 37 LBFGS steps Proposed step size: 0.0004942359 New energy: -10088.7417560779 LBFGS step = 0.000494236 Function value and RMS = -10088.7417560779 0.0002341329 after 38 LBFGS steps Proposed step size: 0.0001179942 New energy: -10088.7417559912 LBFGS step = 0.000117994 Function value and RMS = -10088.7417559912 0.0000984025 after 39 LBFGS steps Proposed step size: 0.0002441661 New energy: -10088.7417560834 LBFGS step = 0.000244166 Function value and RMS = -10088.7417560834 0.0000876256 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005737495 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000876 Beginning of optimization cycle 125. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.79610 -7.79748 -7.79473 -10088.741759993136 -10088.741759969853 -10088.741756083444 Predicted gradient component = -0.0000116415 Function value and RMS = -7.7974753885 0.0015531371 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1006547888 ,factor on device: 0.1006547888 ,G norm: 0.1006547888 Proposed step size: 0.0100654789 D,D2,D3,E+,E-,E = -7.82870 -7.79550 -7.86189 -10088.741760005243 -10088.741759990342 -10088.741756083444 Predicted gradient component = -0.0000074506 New energy: -7.7955020016 Function increased from -7.7974753885 to -7.7955020016 - reducing step size to 0.0001013139 D,D2,D3,E+,E-,E = -7.82404 -7.79746 -7.85062 -10088.741760019213 -10088.741759971716 -10088.741756083444 Predicted gradient component = -0.0000237487 New energy: -7.7974648428 LBFGS step = 0.000101314 Function value and RMS = -7.7974648428 0.0052201201 after 1 LBFGS steps Eigenvalue % change = 0.000135245 Proposed step size: 0.000074279 D,D2,D3,E+,E-,E = -7.80914 -7.79748 -7.82080 -10088.741760005243 -10088.741759970784 -10088.741756083444 Predicted gradient component = -0.0000172295 New energy: -7.7974768755 LBFGS step = 0.000074279 Function value and RMS = -7.7974768755 0.0003663864 after 2 LBFGS steps Eigenvalue % change = 0.000154315 Proposed step size: 0.000005370 D,D2,D3,E+,E-,E = -7.82125 -7.79748 -7.84502 -10088.741760014556 -10088.741759973578 -10088.741756083444 Predicted gradient component = -0.0000204891 New energy: -7.7974769536 LBFGS step = 0.000005370 Function value and RMS = -7.7974769536 0.0002850694 after 3 LBFGS steps Eigenvalue % change = 0.000001001 Diagonal inverse Hessian elements = 0.0004147330 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.797477 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.797477 -0.000000 0.500000 0.000294 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417560834 0.0000876256 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0003303579 New energy: -10088.7417561570 LBFGS step = 0.000330358 Function value and RMS = -10088.7417561570 0.0001112286 after 1 LBFGS steps Proposed step size: 0.0005087207 New energy: -10088.7417561663 LBFGS step = 0.000508721 Function value and RMS = -10088.7417561663 0.0001314414 after 2 LBFGS steps Proposed step size: 0.0011408049 New energy: -10088.7417561002 LBFGS step = 0.001140805 Function value and RMS = -10088.7417561002 0.0004784111 after 3 LBFGS steps Proposed step size: 0.0004081676 New energy: -10088.7417563191 LBFGS step = 0.000408168 Function value and RMS = -10088.7417563191 0.0000920100 after 4 LBFGS steps Proposed step size: 0.0000554598 New energy: -10088.7417563023 LBFGS step = 0.000055460 Function value and RMS = -10088.7417563023 0.0000736149 after 5 LBFGS steps Proposed step size: 0.0001066291 New energy: -10088.7417563424 LBFGS step = 0.000106629 Function value and RMS = -10088.7417563424 0.0001003238 after 6 LBFGS steps Proposed step size: 0.0003437244 New energy: -10088.7417564038 LBFGS step = 0.000343724 Function value and RMS = -10088.7417564038 0.0001518999 after 7 LBFGS steps Proposed step size: 0.0006995794 New energy: -10088.7417564569 LBFGS step = 0.000699579 Function value and RMS = -10088.7417564569 0.0001310482 after 8 LBFGS steps Proposed step size: 0.0003266967 New energy: -10088.7417564467 LBFGS step = 0.000326697 Function value and RMS = -10088.7417564467 0.0000937148 after 9 LBFGS steps Proposed step size: 0.0004980825 New energy: -10088.7417565640 LBFGS step = 0.000498083 Function value and RMS = -10088.7417565640 0.0001241385 after 10 LBFGS steps Proposed step size: 0.0002663313 New energy: -10088.7417565817 LBFGS step = 0.000266331 Function value and RMS = -10088.7417565817 0.0001569828 after 11 LBFGS steps Proposed step size: 0.0001708419 New energy: -10088.7417566031 LBFGS step = 0.000170842 Function value and RMS = -10088.7417566031 0.0001169992 after 12 LBFGS steps Proposed step size: 0.0003353161 New energy: -10088.7417566385 LBFGS step = 0.000335316 Function value and RMS = -10088.7417566385 0.0001614851 after 13 LBFGS steps Proposed step size: 0.0001953433 New energy: -10088.7417567568 LBFGS step = 0.000195343 Function value and RMS = -10088.7417567568 0.0001377959 after 14 LBFGS steps Proposed step size: 0.0000730428 New energy: -10088.7417566851 LBFGS step = 0.000073043 Function value and RMS = -10088.7417566851 0.0001057140 after 15 LBFGS steps Proposed step size: 0.0005294503 New energy: -10088.7417567708 LBFGS step = 0.000529450 Function value and RMS = -10088.7417567708 0.0001153663 after 16 LBFGS steps Proposed step size: 0.0003798952 New energy: -10088.7417568117 LBFGS step = 0.000379895 Function value and RMS = -10088.7417568117 0.0001691239 after 17 LBFGS steps Proposed step size: 0.0001295192 New energy: -10088.7417568695 LBFGS step = 0.000129519 Function value and RMS = -10088.7417568695 0.0001203949 after 18 LBFGS steps Proposed step size: 0.0004991347 New energy: -10088.7417569384 LBFGS step = 0.000499135 Function value and RMS = -10088.7417569384 0.0000900346 after 19 LBFGS steps Proposed step size: 0.0002198822 New energy: -10088.7417569244 LBFGS step = 0.000219882 Function value and RMS = -10088.7417569244 0.0001153302 after 20 LBFGS steps Proposed step size: 0.0003999360 New energy: -10088.7417570101 LBFGS step = 0.000399936 Function value and RMS = -10088.7417570101 0.0001045838 after 21 LBFGS steps Proposed step size: 0.0005712105 New energy: -10088.7417570092 LBFGS step = 0.000571210 Function value and RMS = -10088.7417570092 0.0003083597 after 22 LBFGS steps Proposed step size: 0.0000333174 New energy: -10088.7417569477 LBFGS step = 0.000033317 Function value and RMS = -10088.7417569477 0.0001079253 after 23 LBFGS steps Proposed step size: 0.0000752971 New energy: -10088.7417570967 LBFGS step = 0.000075297 Function value and RMS = -10088.7417570967 0.0000760567 after 24 LBFGS steps Proposed step size: 0.0002231796 New energy: -10088.7417571507 LBFGS step = 0.000223180 Function value and RMS = -10088.7417571507 0.0000940088 after 25 LBFGS steps Proposed step size: 0.0003642420 New energy: -10088.7417571889 LBFGS step = 0.000364242 Function value and RMS = -10088.7417571889 0.0001277543 after 26 LBFGS steps Proposed step size: 0.0009492192 New energy: -10088.7417571964 LBFGS step = 0.000949219 Function value and RMS = -10088.7417571964 0.0002911842 after 27 LBFGS steps Proposed step size: 0.0002220635 New energy: -10088.7417572681 LBFGS step = 0.000222064 Function value and RMS = -10088.7417572681 0.0000789938 after 28 LBFGS steps Proposed step size: 0.0000134018 New energy: -10088.7417572755 LBFGS step = 0.000013402 Function value and RMS = -10088.7417572755 0.0000729889 after 29 LBFGS steps Proposed step size: 0.0001818062 New energy: -10088.7417573463 LBFGS step = 0.000181806 Function value and RMS = -10088.7417573463 0.0001007003 after 30 LBFGS steps Proposed step size: 0.0003926416 New energy: -10088.7417573985 LBFGS step = 0.000392642 Function value and RMS = -10088.7417573985 0.0001904808 after 31 LBFGS steps Proposed step size: 0.0004696391 New energy: -10088.7417574702 LBFGS step = 0.000469639 Function value and RMS = -10088.7417574702 0.0001104404 after 32 LBFGS steps Proposed step size: 0.0003227075 New energy: -10088.7417574562 LBFGS step = 0.000322708 Function value and RMS = -10088.7417574562 0.0000861003 after 33 LBFGS steps Proposed step size: 0.0004482246 New energy: -10088.7417575149 LBFGS step = 0.000448225 Function value and RMS = -10088.7417575149 0.0001374764 after 34 LBFGS steps Proposed step size: 0.0003511144 New energy: -10088.7417576127 LBFGS step = 0.000351114 Function value and RMS = -10088.7417576127 0.0001530724 after 35 LBFGS steps Proposed step size: 0.0001401475 New energy: -10088.7417575615 LBFGS step = 0.000140147 Function value and RMS = -10088.7417575615 0.0001181805 after 36 LBFGS steps Proposed step size: 0.0004391903 New energy: -10088.7417576322 LBFGS step = 0.000439190 Function value and RMS = -10088.7417576322 0.0001732298 after 37 LBFGS steps Proposed step size: 0.0001841778 New energy: -10088.7417576090 LBFGS step = 0.000184178 Function value and RMS = -10088.7417576090 0.0001504289 after 38 LBFGS steps Proposed step size: 0.0000783293 New energy: -10088.7417577282 LBFGS step = 0.000078329 Function value and RMS = -10088.7417577282 0.0001128074 after 39 LBFGS steps Proposed step size: 0.0005448274 New energy: -10088.7417577198 LBFGS step = 0.000544827 Function value and RMS = -10088.7417577198 0.0001148468 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009745307 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001148 Beginning of optimization cycle 126. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.87899 -7.79792 -7.96006 -10088.741761625744 -10088.741761692800 -10088.741757719778 Predicted gradient component = 0.0000335276 Function value and RMS = -7.7979152120 0.0008678569 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0562435551 ,factor on device: 0.0562435551 ,G norm: 0.0562435551 Proposed step size: 0.0056243555 D,D2,D3,E+,E-,E = -7.85012 -7.79784 -7.90240 -10088.741761601530 -10088.741761688143 -10088.741757719778 Predicted gradient component = 0.0000433065 New energy: -7.7978383837 LBFGS step = 0.000316334 Function value and RMS = -7.7978383837 0.0110572721 after 1 LBFGS steps Eigenvalue % change = 0.000985251 Proposed step size: 0.000275654 D,D2,D3,E+,E-,E = -7.88365 -7.79792 -7.96937 -10088.741761634126 -10088.741761689074 -10088.741757719778 Predicted gradient component = 0.0000274740 New energy: -7.7979164999 LBFGS step = 0.000275654 Function value and RMS = -7.7979164999 0.0003875745 after 2 LBFGS steps Eigenvalue % change = 0.001001758 Proposed step size: 0.000008878 D,D2,D3,E+,E-,E = -7.82497 -7.79792 -7.85203 -10088.741761599667 -10088.741761664860 -10088.741757719778 Predicted gradient component = 0.0000325963 New energy: -7.7979166758 LBFGS step = 0.000008878 Function value and RMS = -7.7979166758 0.0003059877 after 3 LBFGS steps Eigenvalue % change = 0.000002256 Proposed step size: 0.000041094 D,D2,D3,E+,E-,E = -7.86968 -7.79792 -7.94143 -10088.741761615500 -10088.741761693731 -10088.741757719778 Predicted gradient component = 0.0000391155 New energy: -7.7979169626 LBFGS step = 0.000041094 Function value and RMS = -7.7979169626 0.0004356608 after 4 LBFGS steps Eigenvalue % change = 0.000003678 Proposed step size: 0.000021603 D,D2,D3,E+,E-,E = -7.85757 -7.79792 -7.91722 -10088.741761623882 -10088.741761673242 -10088.741757719778 Predicted gradient component = 0.0000246800 New energy: -7.7979170804 LBFGS step = 0.000021603 Function value and RMS = -7.7979170804 0.0005941902 after 5 LBFGS steps Eigenvalue % change = 0.000001511 Proposed step size: 0.000005346 D,D2,D3,E+,E-,E = -7.84639 -7.79792 -7.89487 -10088.741761612706 -10088.741761673242 -10088.741757719778 Predicted gradient component = 0.0000302680 New energy: -7.7979171766 LBFGS step = 0.000005346 Function value and RMS = -7.7979171766 0.0002868349 after 6 LBFGS steps Eigenvalue % change = 0.000001234 Diagonal inverse Hessian elements = 0.0001678602 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.797917 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797917 0.000000 0.500000 0.000214 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417577039 0.0001148468 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0003777982 New energy: -10088.7417577179 LBFGS step = 0.000377798 Function value and RMS = -10088.7417577179 0.0001488197 after 1 LBFGS steps Proposed step size: 0.0001943486 New energy: -10088.7417578408 LBFGS step = 0.000194349 Function value and RMS = -10088.7417578408 0.0001166182 after 2 LBFGS steps Proposed step size: 0.0007387724 New energy: -10088.7417578492 LBFGS step = 0.000738772 Function value and RMS = -10088.7417578492 0.0001355478 after 3 LBFGS steps Proposed step size: 0.0002815862 New energy: -10088.7417579694 LBFGS step = 0.000281586 Function value and RMS = -10088.7417579694 0.0001773356 after 4 LBFGS steps Proposed step size: 0.0000408659 New energy: -10088.7417579014 LBFGS step = 0.000040866 Function value and RMS = -10088.7417579014 0.0001022718 after 5 LBFGS steps Proposed step size: 0.0000847442 New energy: -10088.7417579889 LBFGS step = 0.000084744 Function value and RMS = -10088.7417579889 0.0000799953 after 6 LBFGS steps Proposed step size: 0.0002469453 New energy: -10088.7417580076 LBFGS step = 0.000246945 Function value and RMS = -10088.7417580076 0.0001049242 after 7 LBFGS steps Proposed step size: 0.0004794254 New energy: -10088.7417581081 LBFGS step = 0.000479425 Function value and RMS = -10088.7417581081 0.0001249027 after 8 LBFGS steps Proposed step size: 0.0010760053 New energy: -10088.7417579899 LBFGS step = 0.001076005 Function value and RMS = -10088.7417579899 0.0004840012 after 9 LBFGS steps Proposed step size: 0.0003481318 New energy: -10088.7417580802 LBFGS step = 0.000348132 Function value and RMS = -10088.7417580802 0.0000820471 after 10 LBFGS steps Proposed step size: 0.0000064429 New energy: -10088.7417581687 LBFGS step = 0.000006443 Function value and RMS = -10088.7417581687 0.0000692674 after 11 LBFGS steps Proposed step size: 0.0001891052 New energy: -10088.7417581519 LBFGS step = 0.000189105 Function value and RMS = -10088.7417581519 0.0000925090 after 12 LBFGS steps Proposed step size: 0.0003733283 New energy: -10088.7417582702 LBFGS step = 0.000373328 Function value and RMS = -10088.7417582702 0.0001612359 after 13 LBFGS steps Proposed step size: 0.0003173364 New energy: -10088.7417582916 LBFGS step = 0.000317336 Function value and RMS = -10088.7417582916 0.0000922540 after 14 LBFGS steps Proposed step size: 0.0001673481 New energy: -10088.7417582581 LBFGS step = 0.000167348 Function value and RMS = -10088.7417582581 0.0000707403 after 15 LBFGS steps Proposed step size: 0.0003038334 New energy: -10088.7417583279 LBFGS step = 0.000303833 Function value and RMS = -10088.7417583279 0.0001088029 after 16 LBFGS steps Proposed step size: 0.0001736115 New energy: -10088.7417583149 LBFGS step = 0.000173612 Function value and RMS = -10088.7417583149 0.0001259378 after 17 LBFGS steps Proposed step size: 0.0001547303 New energy: -10088.7417583670 LBFGS step = 0.000154730 Function value and RMS = -10088.7417583670 0.0000956019 after 18 LBFGS steps Proposed step size: 0.0003152283 New energy: -10088.7417584229 LBFGS step = 0.000315228 Function value and RMS = -10088.7417584229 0.0001530407 after 19 LBFGS steps Proposed step size: 0.0001744053 New energy: -10088.7417584704 LBFGS step = 0.000174405 Function value and RMS = -10088.7417584704 0.0001040014 after 20 LBFGS steps Proposed step size: 0.0000925821 New energy: -10088.7417585049 LBFGS step = 0.000092582 Function value and RMS = -10088.7417585049 0.0000919876 after 21 LBFGS steps Proposed step size: 0.0004562362 New energy: -10088.7417584220 LBFGS step = 0.000456236 Function value and RMS = -10088.7417584220 0.0001372687 after 22 LBFGS steps Proposed step size: 0.0004427554 New energy: -10088.7417584993 LBFGS step = 0.000442755 Function value and RMS = -10088.7417584993 0.0001962980 after 23 LBFGS steps Proposed step size: 0.0000795830 New energy: -10088.7417585896 LBFGS step = 0.000079583 Function value and RMS = -10088.7417585896 0.0000890538 after 24 LBFGS steps Proposed step size: 0.0000533456 New energy: -10088.7417585999 LBFGS step = 0.000053346 Function value and RMS = -10088.7417585999 0.0000620660 after 25 LBFGS steps Proposed step size: 0.0002114027 New energy: -10088.7417585766 LBFGS step = 0.000211403 Function value and RMS = -10088.7417585766 0.0000882526 after 26 LBFGS steps Proposed step size: 0.0002947457 New energy: -10088.7417585636 LBFGS step = 0.000294746 Function value and RMS = -10088.7417585636 0.0000989075 after 27 LBFGS steps Proposed step size: 0.0009457310 New energy: -10088.7417585934 LBFGS step = 0.000945731 Function value and RMS = -10088.7417585934 0.0002935297 after 28 LBFGS steps Proposed step size: 0.0001475979 New energy: -10088.7417587349 LBFGS step = 0.000147598 Function value and RMS = -10088.7417587349 0.0000738637 after 29 LBFGS steps Proposed step size: 0.0000059101 New energy: -10088.7417587927 LBFGS step = 0.000005910 Function value and RMS = -10088.7417587927 0.0000693621 after 30 LBFGS steps Proposed step size: 0.0002095263 New energy: -10088.7417587591 LBFGS step = 0.000209526 Function value and RMS = -10088.7417587591 0.0000907769 after 31 LBFGS steps Proposed step size: 0.0003692102 New energy: -10088.7417587498 LBFGS step = 0.000369210 Function value and RMS = -10088.7417587498 0.0001934302 after 32 LBFGS steps Proposed step size: 0.0003423005 New energy: -10088.7417588243 LBFGS step = 0.000342301 Function value and RMS = -10088.7417588243 0.0000885711 after 33 LBFGS steps Proposed step size: 0.0002730183 New energy: -10088.7417588532 LBFGS step = 0.000273018 Function value and RMS = -10088.7417588532 0.0000677159 after 34 LBFGS steps Proposed step size: 0.0002427015 New energy: -10088.7417588318 LBFGS step = 0.000242701 Function value and RMS = -10088.7417588318 0.0000868489 after 35 LBFGS steps Proposed step size: 0.0003717774 New energy: -10088.7417588402 LBFGS step = 0.000371777 Function value and RMS = -10088.7417588402 0.0001888119 after 36 LBFGS steps Proposed step size: 0.0000222997 New energy: -10088.7417588802 LBFGS step = 0.000022300 Function value and RMS = -10088.7417588802 0.0000792949 after 37 LBFGS steps Proposed step size: 0.0000127745 New energy: -10088.7417589612 LBFGS step = 0.000012774 Function value and RMS = -10088.7417589612 0.0000633362 after 38 LBFGS steps Proposed step size: 0.0000794339 New energy: -10088.7417589473 LBFGS step = 0.000079434 Function value and RMS = -10088.7417589473 0.0000773267 after 39 LBFGS steps Proposed step size: 0.0002247253 New energy: -10088.7417589631 LBFGS step = 0.000224725 Function value and RMS = -10088.7417589631 0.0000932950 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0016961129 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000933 Beginning of optimization cycle 127. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81287 -7.79813 -7.82760 -10088.741762853228 -10088.741762885824 -10088.741758963093 Predicted gradient component = 0.0000162981 Function value and RMS = -7.7981347450 0.0015313919 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0992455400 ,factor on device: 0.0992455400 ,G norm: 0.0992455400 Proposed step size: 0.0099245540 D,D2,D3,E+,E-,E = -7.74860 -7.79606 -7.70114 -10088.741762834601 -10088.741762840189 -10088.741758963093 Predicted gradient component = 0.0000027940 New energy: -7.7960640266 Function increased from -7.7981347450 to -7.7960640266 - reducing step size to 0.0000984968 D,D2,D3,E+,E-,E = -7.79610 -7.79812 -7.79408 -10088.741762849502 -10088.741762872785 -10088.741758963093 Predicted gradient component = 0.0000116415 New energy: -7.7981228505 LBFGS step = 0.000098497 Function value and RMS = -7.7981228505 0.0054563222 after 1 LBFGS steps Eigenvalue % change = 0.000152531 Proposed step size: 0.000075476 D,D2,D3,E+,E-,E = -7.82870 -7.79814 -7.85926 -10088.741762878373 -10088.741762876511 -10088.741758963093 Predicted gradient component = -0.0000009313 New energy: -7.7981359239 LBFGS step = 0.000075476 Function value and RMS = -7.7981359239 0.0002338139 after 2 LBFGS steps Eigenvalue % change = 0.000167648 Diagonal inverse Hessian elements = 0.0002118301 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798136 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798136 0.000000 0.500000 0.000022 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417589687 0.0000932950 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0005498568 New energy: -10088.7417589594 LBFGS step = 0.000549857 Function value and RMS = -10088.7417589594 0.0003335970 after 1 LBFGS steps Proposed step size: 0.0000812338 New energy: -10088.7417590031 LBFGS step = 0.000081234 Function value and RMS = -10088.7417590031 0.0000671845 after 2 LBFGS steps Proposed step size: 0.0000293918 New energy: -10088.7417590450 LBFGS step = 0.000029392 Function value and RMS = -10088.7417590450 0.0000543561 after 3 LBFGS steps Proposed step size: 0.0001530293 New energy: -10088.7417589873 LBFGS step = 0.000153029 Function value and RMS = -10088.7417589873 0.0000707014 after 4 LBFGS steps Proposed step size: 0.0002227787 New energy: -10088.7417590534 LBFGS step = 0.000222779 Function value and RMS = -10088.7417590534 0.0001007594 after 5 LBFGS steps Proposed step size: 0.0004230883 New energy: -10088.7417590702 LBFGS step = 0.000423088 Function value and RMS = -10088.7417590702 0.0001480876 after 6 LBFGS steps Proposed step size: 0.0000109892 New energy: -10088.7417591410 LBFGS step = 0.000010989 Function value and RMS = -10088.7417591410 0.0000643790 after 7 LBFGS steps Proposed step size: 0.0000240207 New energy: -10088.7417592192 LBFGS step = 0.000024021 Function value and RMS = -10088.7417592192 0.0000687432 after 8 LBFGS steps Proposed step size: 0.0000963268 New energy: -10088.7417591941 LBFGS step = 0.000096327 Function value and RMS = -10088.7417591941 0.0000834980 after 9 LBFGS steps Proposed step size: 0.0003219386 New energy: -10088.7417592006 LBFGS step = 0.000321939 Function value and RMS = -10088.7417592006 0.0002034918 after 10 LBFGS steps Proposed step size: 0.0001247570 New energy: -10088.7417591913 LBFGS step = 0.000124757 Function value and RMS = -10088.7417591913 0.0000749001 after 11 LBFGS steps Proposed step size: 0.0000948067 New energy: -10088.7417592043 LBFGS step = 0.000094807 Function value and RMS = -10088.7417592043 0.0000588053 after 12 LBFGS steps Proposed step size: 0.0001566547 New energy: -10088.7417592630 LBFGS step = 0.000156655 Function value and RMS = -10088.7417592630 0.0000742561 after 13 LBFGS steps Proposed step size: 0.0002092484 New energy: -10088.7417592499 LBFGS step = 0.000209248 Function value and RMS = -10088.7417592499 0.0000863455 after 14 LBFGS steps Proposed step size: 0.0004204218 New energy: -10088.7417592257 LBFGS step = 0.000420422 Function value and RMS = -10088.7417592257 0.0002966691 after 15 LBFGS steps Proposed step size: 0.0000746100 New energy: -10088.7417593049 LBFGS step = 0.000074610 Function value and RMS = -10088.7417593049 0.0000665872 after 16 LBFGS steps Proposed step size: 0.0000215626 New energy: -10088.7417592248 LBFGS step = 0.000021563 Function value and RMS = -10088.7417592248 0.0000505910 after 17 LBFGS steps Proposed step size: 0.0000449059 New energy: -10088.7417593449 LBFGS step = 0.000044906 Function value and RMS = -10088.7417593449 0.0000686359 after 18 LBFGS steps Proposed step size: 0.0001371134 New energy: -10088.7417593328 LBFGS step = 0.000137113 Function value and RMS = -10088.7417593328 0.0000848616 after 19 LBFGS steps Proposed step size: 0.0004089229 New energy: -10088.7417593980 LBFGS step = 0.000408923 Function value and RMS = -10088.7417593980 0.0002563430 after 20 LBFGS steps Proposed step size: 0.0000199185 New energy: -10088.7417593794 LBFGS step = 0.000019918 Function value and RMS = -10088.7417593794 0.0000664748 after 21 LBFGS steps Proposed step size: 0.0000511419 New energy: -10088.7417593524 LBFGS step = 0.000051142 Function value and RMS = -10088.7417593524 0.0000550507 after 22 LBFGS steps Proposed step size: 0.0001611595 New energy: -10088.7417594222 LBFGS step = 0.000161160 Function value and RMS = -10088.7417594222 0.0000761824 after 23 LBFGS steps Proposed step size: 0.0002143903 New energy: -10088.7417593962 LBFGS step = 0.000214390 Function value and RMS = -10088.7417593962 0.0000978700 after 24 LBFGS steps Proposed step size: 0.0004712783 New energy: -10088.7417594893 LBFGS step = 0.000471278 Function value and RMS = -10088.7417594893 0.0002310623 after 25 LBFGS steps Proposed step size: 0.0000614355 New energy: -10088.7417594977 LBFGS step = 0.000061436 Function value and RMS = -10088.7417594977 0.0000676185 after 26 LBFGS steps Proposed step size: 0.0000203841 New energy: -10088.7417595033 LBFGS step = 0.000020384 Function value and RMS = -10088.7417595033 0.0000581028 after 27 LBFGS steps Proposed step size: 0.0000711183 New energy: -10088.7417595396 LBFGS step = 0.000071118 Function value and RMS = -10088.7417595396 0.0000767801 after 28 LBFGS steps Proposed step size: 0.0001929973 New energy: -10088.7417595256 LBFGS step = 0.000192997 Function value and RMS = -10088.7417595256 0.0001146079 after 29 LBFGS steps Proposed step size: 0.0003359859 New energy: -10088.7417595536 LBFGS step = 0.000335986 Function value and RMS = -10088.7417595536 0.0000925077 after 30 LBFGS steps Proposed step size: 0.0001405967 New energy: -10088.7417596094 LBFGS step = 0.000140597 Function value and RMS = -10088.7417596094 0.0000620524 after 31 LBFGS steps Proposed step size: 0.0002281172 New energy: -10088.7417596392 LBFGS step = 0.000228117 Function value and RMS = -10088.7417596392 0.0000868957 after 32 LBFGS steps Proposed step size: 0.0001458233 New energy: -10088.7417596430 LBFGS step = 0.000145823 Function value and RMS = -10088.7417596430 0.0001163815 after 33 LBFGS steps Proposed step size: 0.0001013921 New energy: -10088.7417596029 LBFGS step = 0.000101392 Function value and RMS = -10088.7417596029 0.0000908236 after 34 LBFGS steps Proposed step size: 0.0002798211 New energy: -10088.7417596700 LBFGS step = 0.000279821 Function value and RMS = -10088.7417596700 0.0001250219 after 35 LBFGS steps Proposed step size: 0.0001116844 New energy: -10088.7417596225 LBFGS step = 0.000111684 Function value and RMS = -10088.7417596225 0.0000995526 after 36 LBFGS steps Proposed step size: 0.0000100535 New energy: -10088.7417596858 LBFGS step = 0.000010053 Function value and RMS = -10088.7417596858 0.0000695659 after 37 LBFGS steps Proposed step size: 0.0001594399 New energy: -10088.7417597258 LBFGS step = 0.000159440 Function value and RMS = -10088.7417597258 0.0000584262 after 38 LBFGS steps Proposed step size: 0.0001569453 New energy: -10088.7417597407 LBFGS step = 0.000156945 Function value and RMS = -10088.7417597407 0.0000776744 after 39 LBFGS steps Proposed step size: 0.0003571383 New energy: -10088.7417597780 LBFGS step = 0.000357138 Function value and RMS = -10088.7417597780 0.0000887003 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0011394176 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000887 Beginning of optimization cycle 128. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81938 -7.79801 -7.84076 -10088.741763642058 -10088.741763733327 -10088.741759778000 Predicted gradient component = 0.0000456348 Function value and RMS = -7.7980098599 0.0005639253 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0365465384 ,factor on device: 0.0365465384 ,G norm: 0.0365465384 Proposed step size: 0.0036546538 D,D2,D3,E+,E-,E = -7.79983 -7.79800 -7.80165 -10088.741763664410 -10088.741763691418 -10088.741759778000 Predicted gradient component = 0.0000135042 New energy: -7.7979982930 LBFGS step = 0.000133565 Function value and RMS = -7.7979982930 0.0045563209 after 1 LBFGS steps Eigenvalue % change = 0.000148331 Proposed step size: 0.000106054 D,D2,D3,E+,E-,E = -7.79331 -7.79801 -7.78860 -10088.741763642989 -10088.741763706319 -10088.741759778000 Predicted gradient component = 0.0000316650 New energy: -7.7980104478 LBFGS step = 0.000106054 Function value and RMS = -7.7980104478 0.0002951936 after 2 LBFGS steps Eigenvalue % change = 0.000155870 Diagonal inverse Hessian elements = 0.0002901229 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798010 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798010 0.000000 0.500000 0.000035 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417597510 0.0000887003 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001690098 New energy: -10088.7417598311 LBFGS step = 0.000169010 Function value and RMS = -10088.7417598311 0.0000839269 after 1 LBFGS steps Proposed step size: 0.0000881784 New energy: -10088.7417597538 LBFGS step = 0.000088178 Function value and RMS = -10088.7417597538 0.0000712081 after 2 LBFGS steps Proposed step size: 0.0000722310 New energy: -10088.7417598451 LBFGS step = 0.000072231 Function value and RMS = -10088.7417598451 0.0000766262 after 3 LBFGS steps Proposed step size: 0.0001391861 New energy: -10088.7417598637 LBFGS step = 0.000139186 Function value and RMS = -10088.7417598637 0.0000895749 after 4 LBFGS steps Proposed step size: 0.0001527683 New energy: -10088.7417598609 LBFGS step = 0.000152768 Function value and RMS = -10088.7417598609 0.0000698284 after 5 LBFGS steps Proposed step size: 0.0001935542 New energy: -10088.7417598832 LBFGS step = 0.000193554 Function value and RMS = -10088.7417598832 0.0000672170 after 6 LBFGS steps Proposed step size: 0.0002083545 New energy: -10088.7417599224 LBFGS step = 0.000208355 Function value and RMS = -10088.7417599224 0.0001061260 after 7 LBFGS steps Proposed step size: 0.0001478370 New energy: -10088.7417599140 LBFGS step = 0.000147837 Function value and RMS = -10088.7417599140 0.0000675280 after 8 LBFGS steps Proposed step size: 0.0001185310 New energy: -10088.7417599661 LBFGS step = 0.000118531 Function value and RMS = -10088.7417599661 0.0000605508 after 9 LBFGS steps Proposed step size: 0.0001403776 New energy: -10088.7417600174 LBFGS step = 0.000140378 Function value and RMS = -10088.7417600174 0.0001008616 after 10 LBFGS steps Proposed step size: 0.0001374685 New energy: -10088.7417599279 LBFGS step = 0.000137468 Function value and RMS = -10088.7417599279 0.0000719013 after 11 LBFGS steps Proposed step size: 0.0001335439 New energy: -10088.7417600369 LBFGS step = 0.000133544 Function value and RMS = -10088.7417600369 0.0000640175 after 12 LBFGS steps Proposed step size: 0.0002930944 New energy: -10088.7417599726 LBFGS step = 0.000293094 Function value and RMS = -10088.7417599726 0.0001350015 after 13 LBFGS steps Proposed step size: 0.0001023536 New energy: -10088.7417600248 LBFGS step = 0.000102354 Function value and RMS = -10088.7417600248 0.0000660502 after 14 LBFGS steps Proposed step size: 0.0000575801 New energy: -10088.7417600704 LBFGS step = 0.000057580 Function value and RMS = -10088.7417600704 0.0000607938 after 15 LBFGS steps Proposed step size: 0.0001668418 New energy: -10088.7417600844 LBFGS step = 0.000166842 Function value and RMS = -10088.7417600844 0.0000744009 after 16 LBFGS steps Proposed step size: 0.0002201563 New energy: -10088.7417600499 LBFGS step = 0.000220156 Function value and RMS = -10088.7417600499 0.0001546893 after 17 LBFGS steps Proposed step size: 0.0000512263 New energy: -10088.7417600593 LBFGS step = 0.000051226 Function value and RMS = -10088.7417600593 0.0000727032 after 18 LBFGS steps Proposed step size: 0.0000763035 New energy: -10088.7417601151 LBFGS step = 0.000076303 Function value and RMS = -10088.7417601151 0.0000540485 after 19 LBFGS steps Proposed step size: 0.0001024128 New energy: -10088.7417600928 LBFGS step = 0.000102413 Function value and RMS = -10088.7417600928 0.0000664381 after 20 LBFGS steps Proposed step size: 0.0001724829 New energy: -10088.7417600723 LBFGS step = 0.000172483 Function value and RMS = -10088.7417600723 0.0000708399 after 21 LBFGS steps Proposed step size: 0.0004211782 New energy: -10088.7417600723 LBFGS step = 0.000421178 Function value and RMS = -10088.7417600723 0.0003592134 after 22 LBFGS steps Proposed step size: 0.0001313750 New energy: -10088.7417600956 LBFGS step = 0.000131375 Function value and RMS = -10088.7417600956 0.0000579998 after 23 LBFGS steps Proposed step size: 0.0000084767 New energy: -10088.7417601896 LBFGS step = 0.000008477 Function value and RMS = -10088.7417601896 0.0000458170 after 24 LBFGS steps Proposed step size: 0.0001225001 New energy: -10088.7417602362 LBFGS step = 0.000122500 Function value and RMS = -10088.7417602362 0.0000589225 after 25 LBFGS steps Proposed step size: 0.0001614397 New energy: -10088.7417601869 LBFGS step = 0.000161440 Function value and RMS = -10088.7417601869 0.0000956500 after 26 LBFGS steps Proposed step size: 0.0002867148 New energy: -10088.7417602744 LBFGS step = 0.000286715 Function value and RMS = -10088.7417602744 0.0000744771 after 27 LBFGS steps Proposed step size: 0.0001064216 New energy: -10088.7417602045 LBFGS step = 0.000106422 Function value and RMS = -10088.7417602045 0.0000637434 after 28 LBFGS steps Proposed step size: 0.0001286534 New energy: -10088.7417602921 LBFGS step = 0.000128653 Function value and RMS = -10088.7417602921 0.0000700630 after 29 LBFGS steps Proposed step size: 0.0001020256 New energy: -10088.7417602474 LBFGS step = 0.000102026 Function value and RMS = -10088.7417602474 0.0000821468 after 30 LBFGS steps Proposed step size: 0.0002106757 New energy: -10088.7417603321 LBFGS step = 0.000210676 Function value and RMS = -10088.7417603321 0.0000900056 after 31 LBFGS steps Proposed step size: 0.0001306270 New energy: -10088.7417603461 LBFGS step = 0.000130627 Function value and RMS = -10088.7417603461 0.0000746548 after 32 LBFGS steps Proposed step size: 0.0000392283 New energy: -10088.7417603247 LBFGS step = 0.000039228 Function value and RMS = -10088.7417603247 0.0000648380 after 33 LBFGS steps Proposed step size: 0.0001486806 New energy: -10088.7417603647 LBFGS step = 0.000148681 Function value and RMS = -10088.7417603647 0.0000797375 after 34 LBFGS steps Proposed step size: 0.0002513873 New energy: -10088.7417603424 LBFGS step = 0.000251387 Function value and RMS = -10088.7417603424 0.0001394741 after 35 LBFGS steps Proposed step size: 0.0000305945 New energy: -10088.7417604243 LBFGS step = 0.000030594 Function value and RMS = -10088.7417604243 0.0000660653 after 36 LBFGS steps Proposed step size: 0.0000994368 New energy: -10088.7417603349 LBFGS step = 0.000099437 Function value and RMS = -10088.7417603349 0.0000557412 after 37 LBFGS steps Proposed step size: 0.0001147005 New energy: -10088.7417603582 LBFGS step = 0.000114701 Function value and RMS = -10088.7417603582 0.0000670874 after 38 LBFGS steps Proposed step size: 0.0002430290 New energy: -10088.7417604029 LBFGS step = 0.000243029 Function value and RMS = -10088.7417604029 0.0000893682 after 39 LBFGS steps Proposed step size: 0.0004501384 New energy: -10088.7417604141 LBFGS step = 0.000450138 Function value and RMS = -10088.7417604141 0.0001991638 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004956556 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001992 Beginning of optimization cycle 129. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82311 -7.79824 -7.84798 -10088.741764288396 -10088.741764362901 -10088.741760414094 Predicted gradient component = 0.0000372529 Function value and RMS = -7.7982401895 0.0006462669 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0418828822 ,factor on device: 0.0418828822 ,G norm: 0.0418828822 Proposed step size: 0.0041882882 D,D2,D3,E+,E-,E = -7.78865 -7.79819 -7.77911 -10088.741764269769 -10088.741764347069 -10088.741760414094 Predicted gradient component = 0.0000386499 New energy: -7.7981897770 LBFGS step = 0.000175418 Function value and RMS = -7.7981897770 0.0107422634 after 1 LBFGS steps Eigenvalue % change = 0.000646464 Proposed step size: 0.000162170 D,D2,D3,E+,E-,E = -7.78958 -7.79824 -7.78092 -10088.741764278151 -10088.741764339618 -10088.741760414094 Predicted gradient component = 0.0000307336 New energy: -7.7982405262 LBFGS step = 0.000162170 Function value and RMS = -7.7982405262 0.0002742905 after 2 LBFGS steps Eigenvalue % change = 0.000650777 Diagonal inverse Hessian elements = 0.0002136363 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798241 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798241 0.000000 0.500000 0.000089 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417604215 0.0001991638 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001210008 New energy: -10088.7417603815 LBFGS step = 0.000121001 Function value and RMS = -10088.7417603815 0.0000541227 after 1 LBFGS steps Proposed step size: 0.0000196538 New energy: -10088.7417604495 LBFGS step = 0.000019654 Function value and RMS = -10088.7417604495 0.0000490117 after 2 LBFGS steps Proposed step size: 0.0000644819 New energy: -10088.7417604197 LBFGS step = 0.000064482 Function value and RMS = -10088.7417604197 0.0000696054 after 3 LBFGS steps Proposed step size: 0.0001692277 New energy: -10088.7417605510 LBFGS step = 0.000169228 Function value and RMS = -10088.7417605510 0.0001160858 after 4 LBFGS steps Proposed step size: 0.0002659456 New energy: -10088.7417605026 LBFGS step = 0.000265946 Function value and RMS = -10088.7417605026 0.0000718366 after 5 LBFGS steps Proposed step size: 0.0001688770 New energy: -10088.7417605026 LBFGS step = 0.000168877 Function value and RMS = -10088.7417605026 0.0000534768 after 6 LBFGS steps Proposed step size: 0.0002358096 New energy: -10088.7417605817 LBFGS step = 0.000235810 Function value and RMS = -10088.7417605817 0.0000979331 after 7 LBFGS steps Proposed step size: 0.0001491449 New energy: -10088.7417605612 LBFGS step = 0.000149145 Function value and RMS = -10088.7417605612 0.0000867979 after 8 LBFGS steps Proposed step size: 0.0000267337 New energy: -10088.7417605296 LBFGS step = 0.000026734 Function value and RMS = -10088.7417605296 0.0000645960 after 9 LBFGS steps Proposed step size: 0.0000914831 New energy: -10088.7417605529 LBFGS step = 0.000091483 Function value and RMS = -10088.7417605529 0.0000834228 after 10 LBFGS steps Proposed step size: 0.0001136538 New energy: -10088.7417605780 LBFGS step = 0.000113654 Function value and RMS = -10088.7417605780 0.0001038205 after 11 LBFGS steps Proposed step size: 0.0000247645 New energy: -10088.7417606153 LBFGS step = 0.000024764 Function value and RMS = -10088.7417606153 0.0000672080 after 12 LBFGS steps Proposed step size: 0.0001750682 New energy: -10088.7417606320 LBFGS step = 0.000175068 Function value and RMS = -10088.7417606320 0.0000546134 after 13 LBFGS steps Proposed step size: 0.0001171252 New energy: -10088.7417606628 LBFGS step = 0.000117125 Function value and RMS = -10088.7417606628 0.0000626970 after 14 LBFGS steps Proposed step size: 0.0002534905 New energy: -10088.7417606609 LBFGS step = 0.000253490 Function value and RMS = -10088.7417606609 0.0001065746 after 15 LBFGS steps Proposed step size: 0.0003476487 New energy: -10088.7417607037 LBFGS step = 0.000347649 Function value and RMS = -10088.7417607037 0.0001682557 after 16 LBFGS steps Proposed step size: 0.0001201014 New energy: -10088.7417607149 LBFGS step = 0.000120101 Function value and RMS = -10088.7417607149 0.0000485213 after 17 LBFGS steps Proposed step size: 0.0000169447 New energy: -10088.7417606944 LBFGS step = 0.000016945 Function value and RMS = -10088.7417606944 0.0000444371 after 18 LBFGS steps Proposed step size: 0.0000569848 New energy: -10088.7417607699 LBFGS step = 0.000056985 Function value and RMS = -10088.7417607699 0.0000660710 after 19 LBFGS steps Proposed step size: 0.0001717263 New energy: -10088.7417607233 LBFGS step = 0.000171726 Function value and RMS = -10088.7417607233 0.0001023710 after 20 LBFGS steps Proposed step size: 0.0002535522 New energy: -10088.7417607326 LBFGS step = 0.000253552 Function value and RMS = -10088.7417607326 0.0000765930 after 21 LBFGS steps Proposed step size: 0.0001165183 New energy: -10088.7417607475 LBFGS step = 0.000116518 Function value and RMS = -10088.7417607475 0.0000503457 after 22 LBFGS steps Proposed step size: 0.0001568650 New energy: -10088.7417607652 LBFGS step = 0.000156865 Function value and RMS = -10088.7417607652 0.0000664465 after 23 LBFGS steps Proposed step size: 0.0000708695 New energy: -10088.7417608025 LBFGS step = 0.000070869 Function value and RMS = -10088.7417608025 0.0000694832 after 24 LBFGS steps Proposed step size: 0.0000880581 New energy: -10088.7417607950 LBFGS step = 0.000088058 Function value and RMS = -10088.7417607950 0.0000620844 after 25 LBFGS steps Proposed step size: 0.0002100788 New energy: -10088.7417607568 LBFGS step = 0.000210079 Function value and RMS = -10088.7417607568 0.0001683430 after 26 LBFGS steps Proposed step size: 0.0000733129 New energy: -10088.7417607261 LBFGS step = 0.000073313 Function value and RMS = -10088.7417607261 0.0000565144 after 27 LBFGS steps Proposed step size: 0.0000035613 New energy: -10088.7417608416 LBFGS step = 0.000003561 Function value and RMS = -10088.7417608416 0.0000438712 after 28 LBFGS steps Proposed step size: 0.0000888990 New energy: -10088.7417607764 LBFGS step = 0.000088899 Function value and RMS = -10088.7417607764 0.0000567480 after 29 LBFGS steps Proposed step size: 0.0001388776 New energy: -10088.7417608649 LBFGS step = 0.000138878 Function value and RMS = -10088.7417608649 0.0000615171 after 30 LBFGS steps Proposed step size: 0.0003520608 New energy: -10088.7417609049 LBFGS step = 0.000352061 Function value and RMS = -10088.7417609049 0.0002044925 after 31 LBFGS steps Proposed step size: 0.0000360989 New energy: -10088.7417608742 LBFGS step = 0.000036099 Function value and RMS = -10088.7417608742 0.0000481250 after 32 LBFGS steps Proposed step size: 0.0000029900 New energy: -10088.7417608956 LBFGS step = 0.000002990 Function value and RMS = -10088.7417608956 0.0000384087 after 33 LBFGS steps Proposed step size: 0.0000481475 New energy: -10088.7417609338 LBFGS step = 0.000048148 Function value and RMS = -10088.7417609338 0.0000515286 after 34 LBFGS steps Proposed step size: 0.0000811844 New energy: -10088.7417609459 LBFGS step = 0.000081184 Function value and RMS = -10088.7417609459 0.0000728070 after 35 LBFGS steps Proposed step size: 0.0001851670 New energy: -10088.7417609021 LBFGS step = 0.000185167 Function value and RMS = -10088.7417609021 0.0000714550 after 36 LBFGS steps Proposed step size: 0.0000488024 New energy: -10088.7417609524 LBFGS step = 0.000048802 Function value and RMS = -10088.7417609524 0.0000464446 after 37 LBFGS steps Proposed step size: 0.0000842097 New energy: -10088.7417609356 LBFGS step = 0.000084210 Function value and RMS = -10088.7417609356 0.0000595099 after 38 LBFGS steps Proposed step size: 0.0000977627 New energy: -10088.7417610232 LBFGS step = 0.000097763 Function value and RMS = -10088.7417610232 0.0000819827 after 39 LBFGS steps Proposed step size: 0.0001213029 New energy: -10088.7417609878 LBFGS step = 0.000121303 Function value and RMS = -10088.7417609878 0.0000520794 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008355713 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000521 Beginning of optimization cycle 130. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.70297 -7.79841 -7.60752 -10088.741764847189 -10088.741764831357 -10088.741760987788 Predicted gradient component = -0.0000079162 Function value and RMS = -7.7984146798 0.0007124265 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0461705131 ,factor on device: 0.0461705131 ,G norm: 0.0461705131 Proposed step size: 0.0046170513 D,D2,D3,E+,E-,E = -7.74954 -7.79834 -7.70073 -10088.741764863953 -10088.741764861159 -10088.741760987788 Predicted gradient component = -0.0000013970 New energy: -7.7983408879 LBFGS step = 0.000213172 Function value and RMS = -7.7983408879 0.0128211066 after 1 LBFGS steps Eigenvalue % change = 0.000946250 Proposed step size: 0.000198292 D,D2,D3,E+,E-,E = -7.73557 -7.79842 -7.67272 -10088.741764869541 -10088.741764841601 -10088.741760987788 Predicted gradient component = -0.0000139698 New energy: -7.7984150759 LBFGS step = 0.000198292 Function value and RMS = -7.7984150759 0.0003001529 after 2 LBFGS steps Eigenvalue % change = 0.000951321 Proposed step size: 0.000004680 D,D2,D3,E+,E-,E = -7.75140 -7.79842 -7.70438 -10088.741764873266 -10088.741764853708 -10088.741760987788 Predicted gradient component = -0.0000097789 New energy: -7.7984151590 LBFGS step = 0.000004680 Function value and RMS = -7.7984151590 0.0002670224 after 3 LBFGS steps Eigenvalue % change = 0.000001067 Diagonal inverse Hessian elements = 0.0009593325 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.798415 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798415 0.000000 0.500000 0.000415 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417609915 0.0000520794 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000903496 New energy: -10088.7417609924 LBFGS step = 0.000090350 Function value and RMS = -10088.7417609924 0.0000535770 after 1 LBFGS steps Proposed step size: 0.0000928703 New energy: -10088.7417609328 LBFGS step = 0.000092870 Function value and RMS = -10088.7417609328 0.0000657424 after 2 LBFGS steps Proposed step size: 0.0000345045 New energy: -10088.7417609980 LBFGS step = 0.000034504 Function value and RMS = -10088.7417609980 0.0000564736 after 3 LBFGS steps Proposed step size: 0.0000808398 New energy: -10088.7417610614 LBFGS step = 0.000080840 Function value and RMS = -10088.7417610614 0.0000628880 after 4 LBFGS steps Proposed step size: 0.0000923358 New energy: -10088.7417609608 LBFGS step = 0.000092336 Function value and RMS = -10088.7417609608 0.0000802022 after 5 LBFGS steps Proposed step size: 0.0000200829 New energy: -10088.7417610753 LBFGS step = 0.000020083 Function value and RMS = -10088.7417610753 0.0000509123 after 6 LBFGS steps Proposed step size: 0.0000831602 New energy: -10088.7417610520 LBFGS step = 0.000083160 Function value and RMS = -10088.7417610520 0.0000457638 after 7 LBFGS steps Proposed step size: 0.0000866982 New energy: -10088.7417609757 LBFGS step = 0.000086698 Function value and RMS = -10088.7417609757 0.0000510330 after 8 LBFGS steps Proposed step size: 0.0001807668 New energy: -10088.7417609580 LBFGS step = 0.000180767 Function value and RMS = -10088.7417609580 0.0001265310 after 9 LBFGS steps Proposed step size: 0.0000592472 New energy: -10088.7417610325 LBFGS step = 0.000059247 Function value and RMS = -10088.7417610325 0.0000461751 after 10 LBFGS steps Proposed step size: 0.0000131510 New energy: -10088.7417610427 LBFGS step = 0.000013151 Function value and RMS = -10088.7417610427 0.0000385041 after 11 LBFGS steps Proposed step size: 0.0000481257 New energy: -10088.7417610167 LBFGS step = 0.000048126 Function value and RMS = -10088.7417610167 0.0000497980 after 12 LBFGS steps Proposed step size: 0.0000889459 New energy: -10088.7417610670 LBFGS step = 0.000088946 Function value and RMS = -10088.7417610670 0.0000732989 after 13 LBFGS steps Proposed step size: 0.0001318281 New energy: -10088.7417611135 LBFGS step = 0.000131828 Function value and RMS = -10088.7417611135 0.0000538961 after 14 LBFGS steps Proposed step size: 0.0000625539 New energy: -10088.7417610753 LBFGS step = 0.000062554 Function value and RMS = -10088.7417610753 0.0000447151 after 15 LBFGS steps Proposed step size: 0.0000913938 New energy: -10088.7417611089 LBFGS step = 0.000091394 Function value and RMS = -10088.7417611089 0.0000580199 after 16 LBFGS steps Proposed step size: 0.0000389601 New energy: -10088.7417611293 LBFGS step = 0.000038960 Function value and RMS = -10088.7417611293 0.0000553896 after 17 LBFGS steps Proposed step size: 0.0000472221 New energy: -10088.7417610632 LBFGS step = 0.000047222 Function value and RMS = -10088.7417610632 0.0000481116 after 18 LBFGS steps Proposed step size: 0.0001002833 New energy: -10088.7417611200 LBFGS step = 0.000100283 Function value and RMS = -10088.7417611200 0.0000733659 after 19 LBFGS steps Proposed step size: 0.0000535945 New energy: -10088.7417611638 LBFGS step = 0.000053595 Function value and RMS = -10088.7417611638 0.0000496741 after 20 LBFGS steps Proposed step size: 0.0000385157 New energy: -10088.7417611321 LBFGS step = 0.000038516 Function value and RMS = -10088.7417611321 0.0000474520 after 21 LBFGS steps Proposed step size: 0.0000899545 New energy: -10088.7417611768 LBFGS step = 0.000089955 Function value and RMS = -10088.7417611768 0.0000562588 after 22 LBFGS steps Proposed step size: 0.0001036885 New energy: -10088.7417611638 LBFGS step = 0.000103689 Function value and RMS = -10088.7417611638 0.0001097050 after 23 LBFGS steps Proposed step size: 0.0000025615 New energy: -10088.7417612625 LBFGS step = 0.000002561 Function value and RMS = -10088.7417612625 0.0000483070 after 24 LBFGS steps Proposed step size: 0.0000208797 New energy: -10088.7417611666 LBFGS step = 0.000020880 Function value and RMS = -10088.7417611666 0.0000371982 after 25 LBFGS steps Proposed step size: 0.0000466498 New energy: -10088.7417612066 LBFGS step = 0.000046650 Function value and RMS = -10088.7417612066 0.0000493357 after 26 LBFGS steps Proposed step size: 0.0000783693 New energy: -10088.7417611666 LBFGS step = 0.000078369 Function value and RMS = -10088.7417611666 0.0000512933 after 27 LBFGS steps Proposed step size: 0.0001698494 New energy: -10088.7417611945 LBFGS step = 0.000169849 Function value and RMS = -10088.7417611945 0.0002114518 after 28 LBFGS steps Proposed step size: 0.0000071028 New energy: -10088.7417612066 LBFGS step = 0.000007103 Function value and RMS = -10088.7417612066 0.0000464253 after 29 LBFGS steps Proposed step size: 0.0000057172 New energy: -10088.7417612057 LBFGS step = 0.000005717 Function value and RMS = -10088.7417612057 0.0000304135 after 30 LBFGS steps Proposed step size: 0.0000438963 New energy: -10088.7417612048 LBFGS step = 0.000043896 Function value and RMS = -10088.7417612048 0.0000395659 after 31 LBFGS steps Proposed step size: 0.0000594721 New energy: -10088.7417612122 LBFGS step = 0.000059472 Function value and RMS = -10088.7417612122 0.0000444383 after 32 LBFGS steps Proposed step size: 0.0002019258 New energy: -10088.7417611694 LBFGS step = 0.000201926 Function value and RMS = -10088.7417611694 0.0002288941 after 33 LBFGS steps Proposed step size: 0.0000436655 New energy: -10088.7417613007 LBFGS step = 0.000043666 Function value and RMS = -10088.7417613007 0.0000384148 after 34 LBFGS steps Proposed step size: 0.0000060065 New energy: -10088.7417612188 LBFGS step = 0.000006007 Function value and RMS = -10088.7417612188 0.0000303548 after 35 LBFGS steps Proposed step size: 0.0000556178 New energy: -10088.7417612579 LBFGS step = 0.000055618 Function value and RMS = -10088.7417612579 0.0000387357 after 36 LBFGS steps Proposed step size: 0.0000816268 New energy: -10088.7417612383 LBFGS step = 0.000081627 Function value and RMS = -10088.7417612383 0.0000847504 after 37 LBFGS steps Proposed step size: 0.0000717181 New energy: -10088.7417613138 LBFGS step = 0.000071718 Function value and RMS = -10088.7417613138 0.0000460977 after 38 LBFGS steps Proposed step size: 0.0000700836 New energy: -10088.7417612327 LBFGS step = 0.000070084 Function value and RMS = -10088.7417612327 0.0000365961 after 39 LBFGS steps Proposed step size: 0.0000714981 New energy: -10088.7417612718 LBFGS step = 0.000071498 Function value and RMS = -10088.7417612718 0.0000545939 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008333628 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000546 Beginning of optimization cycle 131. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82404 -7.79826 -7.84982 -10088.741765181534 -10088.741765186191 -10088.741761271842 Predicted gradient component = 0.0000023283 Function value and RMS = -7.7982577469 0.0008423205 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0545886077 ,factor on device: 0.0545886077 ,G norm: 0.0545886077 Proposed step size: 0.0054588608 D,D2,D3,E+,E-,E = -7.78865 -7.79809 -7.77921 -10088.741765172221 -10088.741765160114 -10088.741761271842 Predicted gradient component = -0.0000060536 New energy: -7.7980909948 LBFGS step = 0.000297992 Function value and RMS = -7.7980909948 0.0192536189 after 1 LBFGS steps Eigenvalue % change = 0.002138371 Proposed step size: 0.000283380 D,D2,D3,E+,E-,E = -7.80914 -7.79826 -7.82002 -10088.741765188053 -10088.741765164770 -10088.741761271842 Predicted gradient component = -0.0000116415 New energy: -7.7982581734 LBFGS step = 0.000283380 Function value and RMS = -7.7982581734 0.0002575464 after 2 LBFGS steps Eigenvalue % change = 0.002143794 Proposed step size: 0.000003800 D,D2,D3,E+,E-,E = -7.78958 -7.79826 -7.78091 -10088.741765186191 -10088.741765147075 -10088.741761271842 Predicted gradient component = -0.0000195578 New energy: -7.7982582404 LBFGS step = 0.000003800 Function value and RMS = -7.7982582404 0.0002370096 after 3 LBFGS steps Eigenvalue % change = 0.000000860 Diagonal inverse Hessian elements = 0.0013090356 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.798258 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798258 -0.000000 0.500000 0.000086 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417612905 0.0000545939 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001050836 New energy: -10088.7417613100 LBFGS step = 0.000105084 Function value and RMS = -10088.7417613100 0.0000684949 after 1 LBFGS steps Proposed step size: 0.0000436178 New energy: -10088.7417612411 LBFGS step = 0.000043618 Function value and RMS = -10088.7417612411 0.0000460609 after 2 LBFGS steps Proposed step size: 0.0000690805 New energy: -10088.7417613631 LBFGS step = 0.000069081 Function value and RMS = -10088.7417613631 0.0000476566 after 3 LBFGS steps Proposed step size: 0.0000601669 New energy: -10088.7417613631 LBFGS step = 0.000060167 Function value and RMS = -10088.7417613631 0.0000721356 after 4 LBFGS steps Proposed step size: 0.0000384641 New energy: -10088.7417613501 LBFGS step = 0.000038464 Function value and RMS = -10088.7417613501 0.0000497718 after 5 LBFGS steps Proposed step size: 0.0001172554 New energy: -10088.7417613640 LBFGS step = 0.000117255 Function value and RMS = -10088.7417613640 0.0000433449 after 6 LBFGS steps Proposed step size: 0.0000677781 New energy: -10088.7417612905 LBFGS step = 0.000067778 Function value and RMS = -10088.7417612905 0.0000640399 after 7 LBFGS steps Proposed step size: 0.0000546831 New energy: -10088.7417613538 LBFGS step = 0.000054683 Function value and RMS = -10088.7417613538 0.0000480606 after 8 LBFGS steps Proposed step size: 0.0000894419 New energy: -10088.7417613333 LBFGS step = 0.000089442 Function value and RMS = -10088.7417613333 0.0000471047 after 9 LBFGS steps Proposed step size: 0.0000874869 New energy: -10088.7417613296 LBFGS step = 0.000087487 Function value and RMS = -10088.7417613296 0.0000859175 after 10 LBFGS steps Proposed step size: 0.0000066465 New energy: -10088.7417613510 LBFGS step = 0.000006646 Function value and RMS = -10088.7417613510 0.0000446741 after 11 LBFGS steps Proposed step size: 0.0000243796 New energy: -10088.7417613519 LBFGS step = 0.000024380 Function value and RMS = -10088.7417613519 0.0000376888 after 12 LBFGS steps Proposed step size: 0.0000514871 New energy: -10088.7417613268 LBFGS step = 0.000051487 Function value and RMS = -10088.7417613268 0.0000438526 after 13 LBFGS steps Proposed step size: 0.0001081040 New energy: -10088.7417613585 LBFGS step = 0.000108104 Function value and RMS = -10088.7417613585 0.0000802845 after 14 LBFGS steps Proposed step size: 0.0001063927 New energy: -10088.7417614209 LBFGS step = 0.000106393 Function value and RMS = -10088.7417614209 0.0000422204 after 15 LBFGS steps Proposed step size: 0.0000318403 New energy: -10088.7417614311 LBFGS step = 0.000031840 Function value and RMS = -10088.7417614311 0.0000351186 after 16 LBFGS steps Proposed step size: 0.0000660285 New energy: -10088.7417614264 LBFGS step = 0.000066028 Function value and RMS = -10088.7417614264 0.0000622855 after 17 LBFGS steps Proposed step size: 0.0000714637 New energy: -10088.7417613883 LBFGS step = 0.000071464 Function value and RMS = -10088.7417613883 0.0000743119 after 18 LBFGS steps Proposed step size: 0.0000151461 New energy: -10088.7417614702 LBFGS step = 0.000015146 Function value and RMS = -10088.7417614702 0.0000463676 after 19 LBFGS steps Proposed step size: 0.0000723650 New energy: -10088.7417614255 LBFGS step = 0.000072365 Function value and RMS = -10088.7417614255 0.0000401718 after 20 LBFGS steps Proposed step size: 0.0000497887 New energy: -10088.7417615047 LBFGS step = 0.000049789 Function value and RMS = -10088.7417615047 0.0000456682 after 21 LBFGS steps Proposed step size: 0.0001838003 New energy: -10088.7417614227 LBFGS step = 0.000183800 Function value and RMS = -10088.7417614227 0.0000766465 after 22 LBFGS steps Proposed step size: 0.0000435442 New energy: -10088.7417614674 LBFGS step = 0.000043544 Function value and RMS = -10088.7417614674 0.0000513099 after 23 LBFGS steps Proposed step size: 0.0000072830 New energy: -10088.7417615093 LBFGS step = 0.000007283 Function value and RMS = -10088.7417615093 0.0000427564 after 24 LBFGS steps Proposed step size: 0.0000215409 New energy: -10088.7417614395 LBFGS step = 0.000021541 Function value and RMS = -10088.7417614395 0.0000464551 after 25 LBFGS steps Proposed step size: 0.0000802522 New energy: -10088.7417614190 LBFGS step = 0.000080252 Function value and RMS = -10088.7417614190 0.0000781417 after 26 LBFGS steps Proposed step size: 0.0000373888 New energy: -10088.7417614628 LBFGS step = 0.000037389 Function value and RMS = -10088.7417614628 0.0000453611 after 27 LBFGS steps Proposed step size: 0.0000840143 New energy: -10088.7417614590 LBFGS step = 0.000084014 Function value and RMS = -10088.7417614590 0.0000386907 after 28 LBFGS steps Proposed step size: 0.0000509724 New energy: -10088.7417614954 LBFGS step = 0.000050972 Function value and RMS = -10088.7417614954 0.0000438885 after 29 LBFGS steps Proposed step size: 0.0001454334 New energy: -10088.7417614888 LBFGS step = 0.000145433 Function value and RMS = -10088.7417614888 0.0001230831 after 30 LBFGS steps Proposed step size: 0.0000190598 New energy: -10088.7417615084 LBFGS step = 0.000019060 Function value and RMS = -10088.7417615084 0.0000402612 after 31 LBFGS steps Proposed step size: 0.0000151146 New energy: -10088.7417615317 LBFGS step = 0.000015115 Function value and RMS = -10088.7417615317 0.0000336320 after 32 LBFGS steps Proposed step size: 0.0000127608 New energy: -10088.7417615391 LBFGS step = 0.000012761 Function value and RMS = -10088.7417615391 0.0000436725 after 33 LBFGS steps Proposed step size: 0.0000763046 New energy: -10088.7417615550 LBFGS step = 0.000076305 Function value and RMS = -10088.7417615550 0.0000837629 after 34 LBFGS steps Proposed step size: 0.0000707147 New energy: -10088.7417615615 LBFGS step = 0.000070715 Function value and RMS = -10088.7417615615 0.0000495359 after 35 LBFGS steps Proposed step size: 0.0000950888 New energy: -10088.7417615401 LBFGS step = 0.000095089 Function value and RMS = -10088.7417615401 0.0000365493 after 36 LBFGS steps Proposed step size: 0.0000957519 New energy: -10088.7417615345 LBFGS step = 0.000095752 Function value and RMS = -10088.7417615345 0.0000491042 after 37 LBFGS steps Proposed step size: 0.0001089918 New energy: -10088.7417615373 LBFGS step = 0.000108992 Function value and RMS = -10088.7417615373 0.0000718907 after 38 LBFGS steps Proposed step size: 0.0000428980 New energy: -10088.7417615633 LBFGS step = 0.000042898 Function value and RMS = -10088.7417615633 0.0000483049 after 39 LBFGS steps Proposed step size: 0.0000320729 New energy: -10088.7417615624 LBFGS step = 0.000032073 Function value and RMS = -10088.7417615624 0.0000414897 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008936953 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000415 Beginning of optimization cycle 132. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.75047 -7.79845 -7.70249 -10088.741765438579 -10088.741765436716 -10088.741761562414 Predicted gradient component = -0.0000009313 Function value and RMS = -7.7984460083 0.0002578139 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0167082476 ,factor on device: 0.0167082476 ,G norm: 0.0167082476 Proposed step size: 0.0016708248 D,D2,D3,E+,E-,E = -7.77747 -7.79845 -7.75650 -10088.741765452549 -10088.741765449755 -10088.741761562414 Predicted gradient component = -0.0000013970 New energy: -7.7984463022 LBFGS step = 0.000027917 Function value and RMS = -7.7984463022 0.0003088599 after 1 LBFGS steps Eigenvalue % change = 0.000003770 Proposed step size: 0.000037268 D,D2,D3,E+,E-,E = -7.78399 -7.79845 -7.76954 -10088.741765444167 -10088.741765464656 -10088.741761562414 Predicted gradient component = 0.0000102445 New energy: -7.7984464094 LBFGS step = 0.000037268 Function value and RMS = -7.7984464094 0.0004338117 after 2 LBFGS steps Eigenvalue % change = 0.000001374 Proposed step size: 0.000006925 D,D2,D3,E+,E-,E = -7.82683 -7.79845 -7.85522 -10088.741765484214 -10088.741765467450 -10088.741761562414 Predicted gradient component = -0.0000083819 New energy: -7.7984465341 LBFGS step = 0.000006925 Function value and RMS = -7.7984465341 0.0002150901 after 3 LBFGS steps Eigenvalue % change = 0.000001599 Diagonal inverse Hessian elements = 0.0002009462 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.798447 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798447 0.000000 0.500000 0.000367 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417615736 0.0000414897 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000291326 New energy: -10088.7417616239 LBFGS step = 0.000029133 Function value and RMS = -10088.7417616239 0.0000559477 after 1 LBFGS steps Proposed step size: 0.0000586096 New energy: -10088.7417615671 LBFGS step = 0.000058610 Function value and RMS = -10088.7417615671 0.0000474422 after 2 LBFGS steps Proposed step size: 0.0001088159 New energy: -10088.7417616099 LBFGS step = 0.000108816 Function value and RMS = -10088.7417616099 0.0000551944 after 3 LBFGS steps Proposed step size: 0.0001117084 New energy: -10088.7417616230 LBFGS step = 0.000111708 Function value and RMS = -10088.7417616230 0.0000547765 after 4 LBFGS steps Proposed step size: 0.0000441896 New energy: -10088.7417616565 LBFGS step = 0.000044190 Function value and RMS = -10088.7417616565 0.0000451091 after 5 LBFGS steps Proposed step size: 0.0000788198 New energy: -10088.7417616108 LBFGS step = 0.000078820 Function value and RMS = -10088.7417616108 0.0000467665 after 6 LBFGS steps Proposed step size: 0.0000754326 New energy: -10088.7417615950 LBFGS step = 0.000075433 Function value and RMS = -10088.7417615950 0.0000836391 after 7 LBFGS steps Proposed step size: 0.0000369674 New energy: -10088.7417617012 LBFGS step = 0.000036967 Function value and RMS = -10088.7417617012 0.0000468182 after 8 LBFGS steps Proposed step size: 0.0000478339 New energy: -10088.7417616779 LBFGS step = 0.000047834 Function value and RMS = -10088.7417616779 0.0000391680 after 9 LBFGS steps Proposed step size: 0.0000588834 New energy: -10088.7417617003 LBFGS step = 0.000058883 Function value and RMS = -10088.7417617003 0.0000489865 after 10 LBFGS steps Proposed step size: 0.0001333609 New energy: -10088.7417616900 LBFGS step = 0.000133361 Function value and RMS = -10088.7417616900 0.0000950648 after 11 LBFGS steps Proposed step size: 0.0000609554 New energy: -10088.7417616826 LBFGS step = 0.000060955 Function value and RMS = -10088.7417616826 0.0000441067 after 12 LBFGS steps Proposed step size: 0.0000269713 New energy: -10088.7417617021 LBFGS step = 0.000026971 Function value and RMS = -10088.7417617021 0.0000376230 after 13 LBFGS steps Proposed step size: 0.0000517884 New energy: -10088.7417616053 LBFGS step = 0.000051788 Function value and RMS = -10088.7417616053 0.0000451060 after 14 LBFGS steps Proposed step size: 0.0000909284 New energy: -10088.7417617338 LBFGS step = 0.000090928 Function value and RMS = -10088.7417617338 0.0000905801 after 15 LBFGS steps Proposed step size: 0.0000392839 New energy: -10088.7417616481 LBFGS step = 0.000039284 Function value and RMS = -10088.7417616481 0.0000442709 after 16 LBFGS steps Proposed step size: 0.0000432834 New energy: -10088.7417617412 LBFGS step = 0.000043283 Function value and RMS = -10088.7417617412 0.0000359791 after 17 LBFGS steps Proposed step size: 0.0000506880 New energy: -10088.7417617170 LBFGS step = 0.000050688 Function value and RMS = -10088.7417617170 0.0000441614 after 18 LBFGS steps Proposed step size: 0.0000942171 New energy: -10088.7417618008 LBFGS step = 0.000094217 Function value and RMS = -10088.7417618008 0.0000733912 after 19 LBFGS steps Proposed step size: 0.0000986417 New energy: -10088.7417618269 LBFGS step = 0.000098642 Function value and RMS = -10088.7417618269 0.0000471534 after 20 LBFGS steps Proposed step size: 0.0000191714 New energy: -10088.7417617384 LBFGS step = 0.000019171 Function value and RMS = -10088.7417617384 0.0000348571 after 21 LBFGS steps Proposed step size: 0.0000394853 New energy: -10088.7417617552 LBFGS step = 0.000039485 Function value and RMS = -10088.7417617552 0.0000524519 after 22 LBFGS steps Proposed step size: 0.0000557148 New energy: -10088.7417617450 LBFGS step = 0.000055715 Function value and RMS = -10088.7417617450 0.0000659625 after 23 LBFGS steps Proposed step size: 0.0000483122 New energy: -10088.7417617161 LBFGS step = 0.000048312 Function value and RMS = -10088.7417617161 0.0000510559 after 24 LBFGS steps Proposed step size: 0.0001483730 New energy: -10088.7417617608 LBFGS step = 0.000148373 Function value and RMS = -10088.7417617608 0.0000664899 after 25 LBFGS steps Proposed step size: 0.0000517549 New energy: -10088.7417617459 LBFGS step = 0.000051755 Function value and RMS = -10088.7417617459 0.0000595657 after 26 LBFGS steps Proposed step size: 0.0000113633 New energy: -10088.7417617692 LBFGS step = 0.000011363 Function value and RMS = -10088.7417617692 0.0000476802 after 27 LBFGS steps Proposed step size: 0.0000883857 New energy: -10088.7417617645 LBFGS step = 0.000088386 Function value and RMS = -10088.7417617645 0.0000591394 after 28 LBFGS steps Proposed step size: 0.0000698955 New energy: -10088.7417617841 LBFGS step = 0.000069895 Function value and RMS = -10088.7417617841 0.0000725982 after 29 LBFGS steps Proposed step size: 0.0000154829 New energy: -10088.7417618465 LBFGS step = 0.000015483 Function value and RMS = -10088.7417618465 0.0000491520 after 30 LBFGS steps Proposed step size: 0.0000914312 New energy: -10088.7417618390 LBFGS step = 0.000091431 Function value and RMS = -10088.7417618390 0.0000386949 after 31 LBFGS steps Proposed step size: 0.0000523655 New energy: -10088.7417617990 LBFGS step = 0.000052365 Function value and RMS = -10088.7417617990 0.0000412625 after 32 LBFGS steps Proposed step size: 0.0001908542 New energy: -10088.7417618725 LBFGS step = 0.000190854 Function value and RMS = -10088.7417618725 0.0001967357 after 33 LBFGS steps Proposed step size: 0.0000140484 New energy: -10088.7417618800 LBFGS step = 0.000014048 Function value and RMS = -10088.7417618800 0.0000413368 after 34 LBFGS steps Proposed step size: 0.0000031311 New energy: -10088.7417618576 LBFGS step = 0.000003131 Function value and RMS = -10088.7417618576 0.0000305647 after 35 LBFGS steps Proposed step size: 0.0000431658 New energy: -10088.7417618558 LBFGS step = 0.000043166 Function value and RMS = -10088.7417618558 0.0000399991 after 36 LBFGS steps Proposed step size: 0.0000716339 New energy: -10088.7417618698 LBFGS step = 0.000071634 Function value and RMS = -10088.7417618698 0.0000812970 after 37 LBFGS steps Proposed step size: 0.0000735281 New energy: -10088.7417619303 LBFGS step = 0.000073528 Function value and RMS = -10088.7417619303 0.0000460292 after 38 LBFGS steps Proposed step size: 0.0000780292 New energy: -10088.7417618465 LBFGS step = 0.000078029 Function value and RMS = -10088.7417618465 0.0000347884 after 39 LBFGS steps Proposed step size: 0.0000766799 New energy: -10088.7417618716 LBFGS step = 0.000076680 Function value and RMS = -10088.7417618716 0.0000533120 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007146914 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000533 Beginning of optimization cycle 133. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.74208 -7.79852 -7.68564 -10088.741765757091 -10088.741765728220 -10088.741761871614 Predicted gradient component = -0.0000144355 Function value and RMS = -7.7985249763 0.0002297768 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0148912415 ,factor on device: 0.0148912415 ,G norm: 0.0148912415 Proposed step size: 0.0014891242 D,D2,D3,E+,E-,E = -7.76630 -7.79852 -7.73407 -10088.741765769199 -10088.741765740328 -10088.741761871614 Predicted gradient component = -0.0000144355 New energy: -7.7985245306 LBFGS step = 0.000022175 Function value and RMS = -7.7985245306 0.0012379515 after 1 LBFGS steps Eigenvalue % change = 0.000005716 Proposed step size: 0.000015323 D,D2,D3,E+,E-,E = -7.77096 -7.79852 -7.74339 -10088.741765775718 -10088.741765738465 -10088.741761871614 Predicted gradient component = -0.0000186265 New energy: -7.7985249946 LBFGS step = 0.000015323 Function value and RMS = -7.7985249946 0.0001600577 after 2 LBFGS steps Eigenvalue % change = 0.000005951 Diagonal inverse Hessian elements = 0.0001707608 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798525 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798525 0.000000 0.500000 0.000144 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417618828 0.0000533120 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000811986 New energy: -10088.7417618008 LBFGS step = 0.000081199 Function value and RMS = -10088.7417618008 0.0000528386 after 1 LBFGS steps Proposed step size: 0.0000495292 New energy: -10088.7417619070 LBFGS step = 0.000049529 Function value and RMS = -10088.7417619070 0.0000420243 after 2 LBFGS steps Proposed step size: 0.0000840467 New energy: -10088.7417619182 LBFGS step = 0.000084047 Function value and RMS = -10088.7417619182 0.0000804007 after 3 LBFGS steps Proposed step size: 0.0000228135 New energy: -10088.7417619172 LBFGS step = 0.000022814 Function value and RMS = -10088.7417619172 0.0000451026 after 4 LBFGS steps Proposed step size: 0.0000194141 New energy: -10088.7417618874 LBFGS step = 0.000019414 Function value and RMS = -10088.7417618874 0.0000422443 after 5 LBFGS steps Proposed step size: 0.0001061093 New energy: -10088.7417619172 LBFGS step = 0.000106109 Function value and RMS = -10088.7417619172 0.0000557946 after 6 LBFGS steps Proposed step size: 0.0001364550 New energy: -10088.7417619489 LBFGS step = 0.000136455 Function value and RMS = -10088.7417619489 0.0001188006 after 7 LBFGS steps Proposed step size: 0.0000106517 New energy: -10088.7417619526 LBFGS step = 0.000010652 Function value and RMS = -10088.7417619526 0.0000420489 after 8 LBFGS steps Proposed step size: 0.0000205820 New energy: -10088.7417619079 LBFGS step = 0.000020582 Function value and RMS = -10088.7417619079 0.0000297761 after 9 LBFGS steps Proposed step size: 0.0000601492 New energy: -10088.7417619256 LBFGS step = 0.000060149 Function value and RMS = -10088.7417619256 0.0000425997 after 10 LBFGS steps Proposed step size: 0.0000686824 New energy: -10088.7417619983 LBFGS step = 0.000068682 Function value and RMS = -10088.7417619983 0.0000478504 after 11 LBFGS steps Proposed step size: 0.0001892862 New energy: -10088.7417619666 LBFGS step = 0.000189286 Function value and RMS = -10088.7417619666 0.0001889604 after 12 LBFGS steps Proposed step size: 0.0000399059 New energy: -10088.7417619033 LBFGS step = 0.000039906 Function value and RMS = -10088.7417619033 0.0000405226 after 13 LBFGS steps Proposed step size: 0.0000022635 New energy: -10088.7417618986 LBFGS step = 0.000002264 Function value and RMS = -10088.7417618986 0.0000298313 after 14 LBFGS steps Proposed step size: 0.0000454355 New energy: -10088.7417619890 LBFGS step = 0.000045436 Function value and RMS = -10088.7417619890 0.0000420012 after 15 LBFGS steps Proposed step size: 0.0000714496 New energy: -10088.7417620206 LBFGS step = 0.000071450 Function value and RMS = -10088.7417620206 0.0000471752 after 16 LBFGS steps Proposed step size: 0.0002324640 New energy: -10088.7417618986 LBFGS step = 0.000232464 Function value and RMS = -10088.7417618986 0.0002080635 after 17 LBFGS steps Proposed step size: 0.0000592637 New energy: -10088.7417620039 LBFGS step = 0.000059264 Function value and RMS = -10088.7417620039 0.0000343917 after 18 LBFGS steps Proposed step size: 0.0000040590 New energy: -10088.7417619713 LBFGS step = 0.000004059 Function value and RMS = -10088.7417619713 0.0000282872 after 19 LBFGS steps Proposed step size: 0.0000474571 New energy: -10088.7417619899 LBFGS step = 0.000047457 Function value and RMS = -10088.7417619899 0.0000372561 after 20 LBFGS steps Proposed step size: 0.0000656595 New energy: -10088.7417619703 LBFGS step = 0.000065659 Function value and RMS = -10088.7417619703 0.0000632956 after 21 LBFGS steps Proposed step size: 0.0001070851 New energy: -10088.7417619890 LBFGS step = 0.000107085 Function value and RMS = -10088.7417619890 0.0000451594 after 22 LBFGS steps Proposed step size: 0.0000519604 New energy: -10088.7417619955 LBFGS step = 0.000051960 Function value and RMS = -10088.7417619955 0.0000362290 after 23 LBFGS steps Proposed step size: 0.0000707486 New energy: -10088.7417619228 LBFGS step = 0.000070749 Function value and RMS = -10088.7417619228 0.0000534817 after 24 LBFGS steps Proposed step size: 0.0000351719 New energy: -10088.7417620011 LBFGS step = 0.000035172 Function value and RMS = -10088.7417620011 0.0000471269 after 25 LBFGS steps Proposed step size: 0.0000448027 New energy: -10088.7417620150 LBFGS step = 0.000044803 Function value and RMS = -10088.7417620150 0.0000432647 after 26 LBFGS steps Proposed step size: 0.0000837042 New energy: -10088.7417620579 LBFGS step = 0.000083704 Function value and RMS = -10088.7417620579 0.0000617464 after 27 LBFGS steps Proposed step size: 0.0000750394 New energy: -10088.7417621119 LBFGS step = 0.000075039 Function value and RMS = -10088.7417621119 0.0000499281 after 28 LBFGS steps Proposed step size: 0.0000220954 New energy: -10088.7417620271 LBFGS step = 0.000022095 Function value and RMS = -10088.7417620271 0.0000402163 after 29 LBFGS steps Proposed step size: 0.0000827968 New energy: -10088.7417620867 LBFGS step = 0.000082797 Function value and RMS = -10088.7417620867 0.0000494505 after 30 LBFGS steps Proposed step size: 0.0000607219 New energy: -10088.7417620681 LBFGS step = 0.000060722 Function value and RMS = -10088.7417620681 0.0000706181 after 31 LBFGS steps Proposed step size: 0.0000058715 New energy: -10088.7417620802 LBFGS step = 0.000005872 Function value and RMS = -10088.7417620802 0.0000420274 after 32 LBFGS steps Proposed step size: 0.0000473758 New energy: -10088.7417620393 LBFGS step = 0.000047376 Function value and RMS = -10088.7417620393 0.0000360376 after 33 LBFGS steps Proposed step size: 0.0000495879 New energy: -10088.7417621240 LBFGS step = 0.000049588 Function value and RMS = -10088.7417621240 0.0000429841 after 34 LBFGS steps Proposed step size: 0.0001073743 New energy: -10088.7417620514 LBFGS step = 0.000107374 Function value and RMS = -10088.7417620514 0.0000530524 after 35 LBFGS steps Proposed step size: 0.0001803263 New energy: -10088.7417620923 LBFGS step = 0.000180326 Function value and RMS = -10088.7417620923 0.0001731536 after 36 LBFGS steps Proposed step size: 0.0000629173 New energy: -10088.7417620756 LBFGS step = 0.000062917 Function value and RMS = -10088.7417620756 0.0000325788 after 37 LBFGS steps Proposed step size: 0.0000027093 New energy: -10088.7417621221 LBFGS step = 0.000002709 Function value and RMS = -10088.7417621221 0.0000272963 after 38 LBFGS steps Proposed step size: 0.0000330309 New energy: -10088.7417620961 LBFGS step = 0.000033031 Function value and RMS = -10088.7417620961 0.0000411293 after 39 LBFGS steps Proposed step size: 0.0000747121 New energy: -10088.7417621650 LBFGS step = 0.000074712 Function value and RMS = -10088.7417621650 0.0000735642 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005182204 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000736 Beginning of optimization cycle 134. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.65827 -7.79838 -7.51815 -10088.741765968502 -10088.741766019724 -10088.741762164980 Predicted gradient component = 0.0000256114 Function value and RMS = -7.7983772293 0.0004248237 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0275317218 ,factor on device: 0.0275317218 ,G norm: 0.0275317218 Proposed step size: 0.0027531722 D,D2,D3,E+,E-,E = -7.67596 -7.79837 -7.55355 -10088.741765992716 -10088.741766013205 -10088.741762164980 Predicted gradient component = 0.0000102445 New energy: -7.7983667589 LBFGS step = 0.000075800 Function value and RMS = -7.7983667589 0.0049132878 after 1 LBFGS steps Eigenvalue % change = 0.000134264 Proposed step size: 0.000069062 D,D2,D3,E+,E-,E = -7.68714 -7.79838 -7.57590 -10088.741765973158 -10088.741766043939 -10088.741762164980 Predicted gradient component = 0.0000353903 New energy: -7.7983773128 LBFGS step = 0.000069062 Function value and RMS = -7.7983773128 0.0001032176 after 2 LBFGS steps Eigenvalue % change = 0.000135335 Diagonal inverse Hessian elements = 0.0002106896 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798377 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798377 -0.000000 0.500000 0.001779 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417621613 0.0000735642 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000599438 New energy: -10088.7417621147 LBFGS step = 0.000059944 Function value and RMS = -10088.7417621147 0.0000444055 after 1 LBFGS steps Proposed step size: 0.0000854265 New energy: -10088.7417621734 LBFGS step = 0.000085427 Function value and RMS = -10088.7417621734 0.0000337679 after 2 LBFGS steps Proposed step size: 0.0000691135 New energy: -10088.7417620663 LBFGS step = 0.000069113 Function value and RMS = -10088.7417620663 0.0000477728 after 3 LBFGS steps Proposed step size: 0.0000859144 New energy: -10088.7417621445 LBFGS step = 0.000085914 Function value and RMS = -10088.7417621445 0.0000511793 after 4 LBFGS steps Proposed step size: 0.0000670997 New energy: -10088.7417621082 LBFGS step = 0.000067100 Function value and RMS = -10088.7417621082 0.0000430298 after 5 LBFGS steps Proposed step size: 0.0000598248 New energy: -10088.7417622479 LBFGS step = 0.000059825 Function value and RMS = -10088.7417622479 0.0000626179 after 6 LBFGS steps Proposed step size: 0.0000349321 New energy: -10088.7417621175 LBFGS step = 0.000034932 Function value and RMS = -10088.7417621175 0.0000425469 after 7 LBFGS steps Proposed step size: 0.0000204796 New energy: -10088.7417621864 LBFGS step = 0.000020480 Function value and RMS = -10088.7417621864 0.0000391590 after 8 LBFGS steps Proposed step size: 0.0000891823 New energy: -10088.7417621836 LBFGS step = 0.000089182 Function value and RMS = -10088.7417621836 0.0000574100 after 9 LBFGS steps Proposed step size: 0.0000970089 New energy: -10088.7417620989 LBFGS step = 0.000097009 Function value and RMS = -10088.7417620989 0.0000552782 after 10 LBFGS steps Proposed step size: 0.0000428323 New energy: -10088.7417621687 LBFGS step = 0.000042832 Function value and RMS = -10088.7417621687 0.0000407688 after 11 LBFGS steps Proposed step size: 0.0001011403 New energy: -10088.7417622264 LBFGS step = 0.000101140 Function value and RMS = -10088.7417622264 0.0000410051 after 12 LBFGS steps Proposed step size: 0.0000659080 New energy: -10088.7417622432 LBFGS step = 0.000065908 Function value and RMS = -10088.7417622432 0.0000622193 after 13 LBFGS steps Proposed step size: 0.0000385735 New energy: -10088.7417622181 LBFGS step = 0.000038574 Function value and RMS = -10088.7417622181 0.0000477376 after 14 LBFGS steps Proposed step size: 0.0000770243 New energy: -10088.7417622441 LBFGS step = 0.000077024 Function value and RMS = -10088.7417622441 0.0000559823 after 15 LBFGS steps Proposed step size: 0.0000495276 New energy: -10088.7417622209 LBFGS step = 0.000049528 Function value and RMS = -10088.7417622209 0.0000516623 after 16 LBFGS steps Proposed step size: 0.0000362827 New energy: -10088.7417623028 LBFGS step = 0.000036283 Function value and RMS = -10088.7417623028 0.0000427716 after 17 LBFGS steps Proposed step size: 0.0001378013 New energy: -10088.7417622125 LBFGS step = 0.000137801 Function value and RMS = -10088.7417622125 0.0000567906 after 18 LBFGS steps Proposed step size: 0.0000733537 New energy: -10088.7417622665 LBFGS step = 0.000073354 Function value and RMS = -10088.7417622665 0.0000655178 after 19 LBFGS steps Proposed step size: 0.0000198378 New energy: -10088.7417621948 LBFGS step = 0.000019838 Function value and RMS = -10088.7417621948 0.0000467264 after 20 LBFGS steps Proposed step size: 0.0000751463 New energy: -10088.7417622041 LBFGS step = 0.000075146 Function value and RMS = -10088.7417622041 0.0000372019 after 21 LBFGS steps Proposed step size: 0.0000573987 New energy: -10088.7417622907 LBFGS step = 0.000057399 Function value and RMS = -10088.7417622907 0.0000501948 after 22 LBFGS steps Proposed step size: 0.0000869310 New energy: -10088.7417622777 LBFGS step = 0.000086931 Function value and RMS = -10088.7417622777 0.0000448124 after 23 LBFGS steps Proposed step size: 0.0001511036 New energy: -10088.7417622413 LBFGS step = 0.000151104 Function value and RMS = -10088.7417622413 0.0001236361 after 24 LBFGS steps Proposed step size: 0.0000088497 New energy: -10088.7417622292 LBFGS step = 0.000008850 Function value and RMS = -10088.7417622292 0.0000377310 after 25 LBFGS steps Proposed step size: 0.0000026047 New energy: -10088.7417622292 LBFGS step = 0.000002605 Function value and RMS = -10088.7417622292 0.0000292684 after 26 LBFGS steps Proposed step size: 0.0000432872 New energy: -10088.7417622423 LBFGS step = 0.000043287 Function value and RMS = -10088.7417622423 0.0000398399 after 27 LBFGS steps Proposed step size: 0.0000790637 New energy: -10088.7417622916 LBFGS step = 0.000079064 Function value and RMS = -10088.7417622916 0.0000621204 after 28 LBFGS steps Proposed step size: 0.0001170157 New energy: -10088.7417623587 LBFGS step = 0.000117016 Function value and RMS = -10088.7417623587 0.0000437525 after 29 LBFGS steps Proposed step size: 0.0000781913 New energy: -10088.7417623103 LBFGS step = 0.000078191 Function value and RMS = -10088.7417623103 0.0000365645 after 30 LBFGS steps Proposed step size: 0.0000904916 New energy: -10088.7417622842 LBFGS step = 0.000090492 Function value and RMS = -10088.7417622842 0.0000472487 after 31 LBFGS steps Proposed step size: 0.0000495806 New energy: -10088.7417623112 LBFGS step = 0.000049581 Function value and RMS = -10088.7417623112 0.0000542300 after 32 LBFGS steps Proposed step size: 0.0000518753 New energy: -10088.7417623280 LBFGS step = 0.000051875 Function value and RMS = -10088.7417623280 0.0000420661 after 33 LBFGS steps Proposed step size: 0.0000860470 New energy: -10088.7417623643 LBFGS step = 0.000086047 Function value and RMS = -10088.7417623643 0.0000476604 after 34 LBFGS steps Proposed step size: 0.0000820716 New energy: -10088.7417623252 LBFGS step = 0.000082072 Function value and RMS = -10088.7417623252 0.0000576297 after 35 LBFGS steps Proposed step size: 0.0000612005 New energy: -10088.7417623485 LBFGS step = 0.000061200 Function value and RMS = -10088.7417623485 0.0000460610 after 36 LBFGS steps Proposed step size: 0.0001296354 New energy: -10088.7417623494 LBFGS step = 0.000129635 Function value and RMS = -10088.7417623494 0.0000511241 after 37 LBFGS steps Proposed step size: 0.0001016665 New energy: -10088.7417623224 LBFGS step = 0.000101667 Function value and RMS = -10088.7417623224 0.0000781306 after 38 LBFGS steps Proposed step size: 0.0000048660 New energy: -10088.7417623736 LBFGS step = 0.000004866 Function value and RMS = -10088.7417623736 0.0000418744 after 39 LBFGS steps Proposed step size: 0.0000242441 New energy: -10088.7417622730 LBFGS step = 0.000024244 Function value and RMS = -10088.7417622730 0.0000354273 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006423985 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000354 Beginning of optimization cycle 135. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.96933 -7.79834 -8.14031 -10088.741766291671 -10088.741766223684 -10088.741762273014 Predicted gradient component = -0.0000339933 Function value and RMS = -7.7983433763 0.0002714979 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0175950742 ,factor on device: 0.0175950742 ,G norm: 0.0175950742 Proposed step size: 0.0017595074 D,D2,D3,E+,E-,E = -7.99261 -7.79834 -8.18688 -10088.741766306572 -10088.741766232066 -10088.741762273014 Predicted gradient component = -0.0000372529 New energy: -7.7983420002 LBFGS step = 0.000030959 Function value and RMS = -7.7983420002 0.0018168332 after 1 LBFGS steps Eigenvalue % change = 0.000017647 Proposed step size: 0.000026057 D,D2,D3,E+,E-,E = -7.94604 -7.79834 -8.09374 -10088.741766278632 -10088.741766213439 -10088.741762273014 Predicted gradient component = -0.0000325963 New energy: -7.7983434573 LBFGS step = 0.000026057 Function value and RMS = -7.7983434573 0.0000996230 after 2 LBFGS steps Eigenvalue % change = 0.000018685 Diagonal inverse Hessian elements = 0.0002144836 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798343 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798343 -0.000000 0.500000 0.000871 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417622684 0.0000354273 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000555832 New energy: -10088.7417623820 LBFGS step = 0.000055583 Function value and RMS = -10088.7417623820 0.0000430589 after 1 LBFGS steps Proposed step size: 0.0001292173 New energy: -10088.7417623661 LBFGS step = 0.000129217 Function value and RMS = -10088.7417623661 0.0000612327 after 2 LBFGS steps Proposed step size: 0.0002388231 New energy: -10088.7417624183 LBFGS step = 0.000238823 Function value and RMS = -10088.7417624183 0.0001028543 after 3 LBFGS steps Proposed step size: 0.0000383574 New energy: -10088.7417624239 LBFGS step = 0.000038357 Function value and RMS = -10088.7417624239 0.0000337364 after 4 LBFGS steps Proposed step size: 0.0000038493 New energy: -10088.7417624211 LBFGS step = 0.000003849 Function value and RMS = -10088.7417624211 0.0000338103 after 5 LBFGS steps Proposed step size: 0.0000423640 New energy: -10088.7417624239 LBFGS step = 0.000042364 Function value and RMS = -10088.7417624239 0.0000427644 after 6 LBFGS steps Proposed step size: 0.0001035366 New energy: -10088.7417624183 LBFGS step = 0.000103537 Function value and RMS = -10088.7417624183 0.0000892423 after 7 LBFGS steps Proposed step size: 0.0000990029 New energy: -10088.7417624248 LBFGS step = 0.000099003 Function value and RMS = -10088.7417624248 0.0000405463 after 8 LBFGS steps Proposed step size: 0.0000555182 New energy: -10088.7417624779 LBFGS step = 0.000055518 Function value and RMS = -10088.7417624779 0.0000321238 after 9 LBFGS steps Proposed step size: 0.0000781201 New energy: -10088.7417624276 LBFGS step = 0.000078120 Function value and RMS = -10088.7417624276 0.0000445770 after 10 LBFGS steps Proposed step size: 0.0001049453 New energy: -10088.7417624379 LBFGS step = 0.000104945 Function value and RMS = -10088.7417624379 0.0000792473 after 11 LBFGS steps Proposed step size: 0.0000411128 New energy: -10088.7417624509 LBFGS step = 0.000041113 Function value and RMS = -10088.7417624509 0.0000466519 after 12 LBFGS steps Proposed step size: 0.0000552810 New energy: -10088.7417624239 LBFGS step = 0.000055281 Function value and RMS = -10088.7417624239 0.0000370488 after 13 LBFGS steps Proposed step size: 0.0000524277 New energy: -10088.7417624779 LBFGS step = 0.000052428 Function value and RMS = -10088.7417624779 0.0000458226 after 14 LBFGS steps Proposed step size: 0.0001383934 New energy: -10088.7417623932 LBFGS step = 0.000138393 Function value and RMS = -10088.7417623932 0.0000822073 after 15 LBFGS steps Proposed step size: 0.0000707707 New energy: -10088.7417624975 LBFGS step = 0.000070771 Function value and RMS = -10088.7417624975 0.0000434600 after 16 LBFGS steps Proposed step size: 0.0000493764 New energy: -10088.7417625058 LBFGS step = 0.000049376 Function value and RMS = -10088.7417625058 0.0000385196 after 17 LBFGS steps Proposed step size: 0.0000738029 New energy: -10088.7417624742 LBFGS step = 0.000073803 Function value and RMS = -10088.7417624742 0.0000481939 after 18 LBFGS steps Proposed step size: 0.0001202700 New energy: -10088.7417625161 LBFGS step = 0.000120270 Function value and RMS = -10088.7417625161 0.0000835276 after 19 LBFGS steps Proposed step size: 0.0000400397 New energy: -10088.7417624891 LBFGS step = 0.000040040 Function value and RMS = -10088.7417624891 0.0000436159 after 20 LBFGS steps Proposed step size: 0.0000487637 New energy: -10088.7417625273 LBFGS step = 0.000048764 Function value and RMS = -10088.7417625273 0.0000361841 after 21 LBFGS steps Proposed step size: 0.0000485137 New energy: -10088.7417625124 LBFGS step = 0.000048514 Function value and RMS = -10088.7417625124 0.0000405339 after 22 LBFGS steps Proposed step size: 0.0001235532 New energy: -10088.7417625161 LBFGS step = 0.000123553 Function value and RMS = -10088.7417625161 0.0000745347 after 23 LBFGS steps Proposed step size: 0.0001271067 New energy: -10088.7417624723 LBFGS step = 0.000127107 Function value and RMS = -10088.7417624723 0.0000498973 after 24 LBFGS steps Proposed step size: 0.0000227054 New energy: -10088.7417625152 LBFGS step = 0.000022705 Function value and RMS = -10088.7417625152 0.0000352493 after 25 LBFGS steps Proposed step size: 0.0000626063 New energy: -10088.7417625720 LBFGS step = 0.000062606 Function value and RMS = -10088.7417625720 0.0000479799 after 26 LBFGS steps Proposed step size: 0.0000698500 New energy: -10088.7417624956 LBFGS step = 0.000069850 Function value and RMS = -10088.7417624956 0.0000726087 after 27 LBFGS steps Proposed step size: 0.0000319554 New energy: -10088.7417626036 LBFGS step = 0.000031955 Function value and RMS = -10088.7417626036 0.0000469313 after 28 LBFGS steps Proposed step size: 0.0001062678 New energy: -10088.7417624956 LBFGS step = 0.000106268 Function value and RMS = -10088.7417624956 0.0000349532 after 29 LBFGS steps Proposed step size: 0.0000460879 New energy: -10088.7417625580 LBFGS step = 0.000046088 Function value and RMS = -10088.7417625580 0.0000403535 after 30 LBFGS steps Proposed step size: 0.0001717522 New energy: -10088.7417625682 LBFGS step = 0.000171752 Function value and RMS = -10088.7417625682 0.0000525456 after 31 LBFGS steps Proposed step size: 0.0000785526 New energy: -10088.7417626241 LBFGS step = 0.000078553 Function value and RMS = -10088.7417626241 0.0000697692 after 32 LBFGS steps Proposed step size: 0.0000082016 New energy: -10088.7417624854 LBFGS step = 0.000008202 Function value and RMS = -10088.7417624854 0.0000468428 after 33 LBFGS steps Proposed step size: 0.0000381675 New energy: -10088.7417625552 LBFGS step = 0.000038167 Function value and RMS = -10088.7417625552 0.0000395400 after 34 LBFGS steps Proposed step size: 0.0000632134 New energy: -10088.7417626427 LBFGS step = 0.000063213 Function value and RMS = -10088.7417626427 0.0000470110 after 35 LBFGS steps Proposed step size: 0.0001080991 New energy: -10088.7417626334 LBFGS step = 0.000108099 Function value and RMS = -10088.7417626334 0.0000438759 after 36 LBFGS steps Proposed step size: 0.0001594134 New energy: -10088.7417626241 LBFGS step = 0.000159413 Function value and RMS = -10088.7417626241 0.0001006498 after 37 LBFGS steps Proposed step size: 0.0000284260 New energy: -10088.7417626334 LBFGS step = 0.000028426 Function value and RMS = -10088.7417626334 0.0000389319 after 38 LBFGS steps Proposed step size: 0.0000084953 New energy: -10088.7417625887 LBFGS step = 0.000008495 Function value and RMS = -10088.7417625887 0.0000334155 after 39 LBFGS steps Proposed step size: 0.0000368943 New energy: -10088.7417626092 LBFGS step = 0.000036894 Function value and RMS = -10088.7417626092 0.0000423602 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0016399819 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000424 Beginning of optimization cycle 136. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.87713 -7.79839 -7.95586 -10088.741766545922 -10088.741766549647 -10088.741762609221 Predicted gradient component = 0.0000018626 Function value and RMS = -7.7983932430 0.0001382550 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0089599488 ,factor on device: 0.0089599488 ,G norm: 0.0089599488 Proposed step size: 0.0008959949 D,D2,D3,E+,E-,E = -7.84360 -7.79839 -7.88880 -10088.741766521707 -10088.741766540334 -10088.741762609221 Predicted gradient component = 0.0000093132 New energy: -7.7983932454 LBFGS step = 0.000008028 Function value and RMS = -7.7983932454 0.0003253108 after 1 LBFGS steps Eigenvalue % change = 0.000000031 Proposed step size: 0.000003327 D,D2,D3,E+,E-,E = -7.83987 -7.79839 -7.88135 -10088.741766517982 -10088.741766540334 -10088.741762609221 Predicted gradient component = 0.0000111759 New energy: -7.7983932787 LBFGS step = 0.000003327 Function value and RMS = -7.7983932787 0.0001174652 after 2 LBFGS steps Eigenvalue % change = 0.000000427 Diagonal inverse Hessian elements = 0.0002140463 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798393 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798393 -0.000000 0.500000 0.002376 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417626074 0.0000423602 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000921569 New energy: -10088.7417626157 LBFGS step = 0.000092157 Function value and RMS = -10088.7417626157 0.0000723385 after 1 LBFGS steps Proposed step size: 0.0001158428 New energy: -10088.7417626446 LBFGS step = 0.000115843 Function value and RMS = -10088.7417626446 0.0000442495 after 2 LBFGS steps Proposed step size: 0.0000792505 New energy: -10088.7417627322 LBFGS step = 0.000079251 Function value and RMS = -10088.7417627322 0.0000351318 after 3 LBFGS steps Proposed step size: 0.0001300626 New energy: -10088.7417626483 LBFGS step = 0.000130063 Function value and RMS = -10088.7417626483 0.0000672327 after 4 LBFGS steps Proposed step size: 0.0000729568 New energy: -10088.7417626474 LBFGS step = 0.000072957 Function value and RMS = -10088.7417626474 0.0000572021 after 5 LBFGS steps Proposed step size: 0.0000187087 New energy: -10088.7417626912 LBFGS step = 0.000018709 Function value and RMS = -10088.7417626912 0.0000433358 after 6 LBFGS steps Proposed step size: 0.0000862024 New energy: -10088.7417626949 LBFGS step = 0.000086202 Function value and RMS = -10088.7417626949 0.0000539174 after 7 LBFGS steps Proposed step size: 0.0000704759 New energy: -10088.7417627191 LBFGS step = 0.000070476 Function value and RMS = -10088.7417627191 0.0000662198 after 8 LBFGS steps Proposed step size: 0.0000291606 New energy: -10088.7417626930 LBFGS step = 0.000029161 Function value and RMS = -10088.7417626930 0.0000471874 after 9 LBFGS steps Proposed step size: 0.0001328262 New energy: -10088.7417626800 LBFGS step = 0.000132826 Function value and RMS = -10088.7417626800 0.0000402848 after 10 LBFGS steps Proposed step size: 0.0000562067 New energy: -10088.7417627601 LBFGS step = 0.000056207 Function value and RMS = -10088.7417627601 0.0000489394 after 11 LBFGS steps Proposed step size: 0.0001021741 New energy: -10088.7417627331 LBFGS step = 0.000102174 Function value and RMS = -10088.7417627331 0.0000442012 after 12 LBFGS steps Proposed step size: 0.0001718350 New energy: -10088.7417627163 LBFGS step = 0.000171835 Function value and RMS = -10088.7417627163 0.0001226562 after 13 LBFGS steps Proposed step size: 0.0000310577 New energy: -10088.7417627359 LBFGS step = 0.000031058 Function value and RMS = -10088.7417627359 0.0000412511 after 14 LBFGS steps Proposed step size: 0.0000081055 New energy: -10088.7417627946 LBFGS step = 0.000008105 Function value and RMS = -10088.7417627946 0.0000318563 after 15 LBFGS steps Proposed step size: 0.0000485584 New energy: -10088.7417627405 LBFGS step = 0.000048558 Function value and RMS = -10088.7417627405 0.0000411724 after 16 LBFGS steps Proposed step size: 0.0001101604 New energy: -10088.7417627517 LBFGS step = 0.000110160 Function value and RMS = -10088.7417627517 0.0000855032 after 17 LBFGS steps Proposed step size: 0.0001117659 New energy: -10088.7417627731 LBFGS step = 0.000111766 Function value and RMS = -10088.7417627731 0.0000455602 after 18 LBFGS steps Proposed step size: 0.0000930930 New energy: -10088.7417627210 LBFGS step = 0.000093093 Function value and RMS = -10088.7417627210 0.0000344515 after 19 LBFGS steps Proposed step size: 0.0001027260 New energy: -10088.7417627620 LBFGS step = 0.000102726 Function value and RMS = -10088.7417627620 0.0000534873 after 20 LBFGS steps Proposed step size: 0.0001125306 New energy: -10088.7417627415 LBFGS step = 0.000112531 Function value and RMS = -10088.7417627415 0.0000628275 after 21 LBFGS steps Proposed step size: 0.0000362130 New energy: -10088.7417627806 LBFGS step = 0.000036213 Function value and RMS = -10088.7417627806 0.0000436895 after 22 LBFGS steps Proposed step size: 0.0000884471 New energy: -10088.7417628551 LBFGS step = 0.000088447 Function value and RMS = -10088.7417628551 0.0000473485 after 23 LBFGS steps Proposed step size: 0.0000803119 New energy: -10088.7417628225 LBFGS step = 0.000080312 Function value and RMS = -10088.7417628225 0.0000691284 after 24 LBFGS steps Proposed step size: 0.0000499982 New energy: -10088.7417627750 LBFGS step = 0.000049998 Function value and RMS = -10088.7417627750 0.0000514129 after 25 LBFGS steps Proposed step size: 0.0001912502 New energy: -10088.7417628095 LBFGS step = 0.000191250 Function value and RMS = -10088.7417628095 0.0000508099 after 26 LBFGS steps Proposed step size: 0.0000938737 New energy: -10088.7417628905 LBFGS step = 0.000093874 Function value and RMS = -10088.7417628905 0.0000755663 after 27 LBFGS steps Proposed step size: 0.0000295049 New energy: -10088.7417628672 LBFGS step = 0.000029505 Function value and RMS = -10088.7417628672 0.0000539280 after 28 LBFGS steps Proposed step size: 0.0001300073 New energy: -10088.7417628672 LBFGS step = 0.000130007 Function value and RMS = -10088.7417628672 0.0000427561 after 29 LBFGS steps Proposed step size: 0.0000885425 New energy: -10088.7417628802 LBFGS step = 0.000088543 Function value and RMS = -10088.7417628802 0.0000513089 after 30 LBFGS steps Proposed step size: 0.0002428637 New energy: -10088.7417629128 LBFGS step = 0.000242864 Function value and RMS = -10088.7417629128 0.0000632654 after 31 LBFGS steps Proposed step size: 0.0000819427 New energy: -10088.7417628989 LBFGS step = 0.000081943 Function value and RMS = -10088.7417628989 0.0000600875 after 32 LBFGS steps Proposed step size: 0.0000320995 New energy: -10088.7417629305 LBFGS step = 0.000032099 Function value and RMS = -10088.7417629305 0.0000501967 after 33 LBFGS steps Proposed step size: 0.0000849183 New energy: -10088.7417628402 LBFGS step = 0.000084918 Function value and RMS = -10088.7417628402 0.0000505786 after 34 LBFGS steps Proposed step size: 0.0001295354 New energy: -10088.7417628830 LBFGS step = 0.000129535 Function value and RMS = -10088.7417628830 0.0000851713 after 35 LBFGS steps Proposed step size: 0.0000584095 New energy: -10088.7417629445 LBFGS step = 0.000058409 Function value and RMS = -10088.7417629445 0.0000476176 after 36 LBFGS steps Proposed step size: 0.0000976843 New energy: -10088.7417629268 LBFGS step = 0.000097684 Function value and RMS = -10088.7417629268 0.0000402586 after 37 LBFGS steps Proposed step size: 0.0000768825 New energy: -10088.7417628979 LBFGS step = 0.000076883 Function value and RMS = -10088.7417628979 0.0000450405 after 38 LBFGS steps Proposed step size: 0.0001959710 New energy: -10088.7417628653 LBFGS step = 0.000195971 Function value and RMS = -10088.7417628653 0.0001231620 after 39 LBFGS steps Proposed step size: 0.0000294405 New energy: -10088.7417629240 LBFGS step = 0.000029440 Function value and RMS = -10088.7417629240 0.0000402218 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003273094 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000402 Beginning of optimization cycle 137. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.89575 -7.79829 -7.99322 -10088.741766914725 -10088.741766829044 -10088.741762924008 Predicted gradient component = -0.0000428408 Function value and RMS = -7.7982893596 0.0003842731 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0249037437 ,factor on device: 0.0249037437 ,G norm: 0.0249037437 Proposed step size: 0.0024903744 D,D2,D3,E+,E-,E = -7.86223 -7.79828 -7.92617 -10088.741766882129 -10088.741766828112 -10088.741762924008 Predicted gradient component = -0.0000270084 New energy: -7.7982824583 LBFGS step = 0.000062020 Function value and RMS = -7.7982824583 0.0039583605 after 1 LBFGS steps Eigenvalue % change = 0.000088498 Proposed step size: 0.000056071 D,D2,D3,E+,E-,E = -7.85850 -7.79829 -7.91871 -10088.741766863503 -10088.741766843013 -10088.741762924008 Predicted gradient component = -0.0000102445 New energy: -7.7982894425 LBFGS step = 0.000056071 Function value and RMS = -7.7982894425 0.0000835393 after 2 LBFGS steps Eigenvalue % change = 0.000089560 Diagonal inverse Hessian elements = 0.0002145965 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798289 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798289 0.000000 0.500000 0.007353 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417629417 0.0000402218 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000062031 New energy: -10088.7417629780 LBFGS step = 0.000006203 Function value and RMS = -10088.7417629780 0.0000332852 after 1 LBFGS steps Proposed step size: 0.0000386584 New energy: -10088.7417630032 LBFGS step = 0.000038658 Function value and RMS = -10088.7417630032 0.0000427316 after 2 LBFGS steps Proposed step size: 0.0001054170 New energy: -10088.7417629175 LBFGS step = 0.000105417 Function value and RMS = -10088.7417629175 0.0000797378 after 3 LBFGS steps Proposed step size: 0.0001026408 New energy: -10088.7417630171 LBFGS step = 0.000102641 Function value and RMS = -10088.7417630171 0.0000453251 after 4 LBFGS steps Proposed step size: 0.0000993721 New energy: -10088.7417629482 LBFGS step = 0.000099372 Function value and RMS = -10088.7417629482 0.0000356839 after 5 LBFGS steps Proposed step size: 0.0001206616 New energy: -10088.7417630265 LBFGS step = 0.000120662 Function value and RMS = -10088.7417630265 0.0000543741 after 6 LBFGS steps Proposed step size: 0.0001246508 New energy: -10088.7417629994 LBFGS step = 0.000124651 Function value and RMS = -10088.7417629994 0.0000690055 after 7 LBFGS steps Proposed step size: 0.0000322803 New energy: -10088.7417629818 LBFGS step = 0.000032280 Function value and RMS = -10088.7417629818 0.0000455169 after 8 LBFGS steps Proposed step size: 0.0000539509 New energy: -10088.7417630320 LBFGS step = 0.000053951 Function value and RMS = -10088.7417630320 0.0000430253 after 9 LBFGS steps Proposed step size: 0.0000631744 New energy: -10088.7417629501 LBFGS step = 0.000063174 Function value and RMS = -10088.7417629501 0.0000566737 after 10 LBFGS steps Proposed step size: 0.0001185679 New energy: -10088.7417630227 LBFGS step = 0.000118568 Function value and RMS = -10088.7417630227 0.0000506651 after 11 LBFGS steps Proposed step size: 0.0002262386 New energy: -10088.7417630162 LBFGS step = 0.000226239 Function value and RMS = -10088.7417630162 0.0001300854 after 12 LBFGS steps Proposed step size: 0.0000335656 New energy: -10088.7417630488 LBFGS step = 0.000033566 Function value and RMS = -10088.7417630488 0.0000429509 after 13 LBFGS steps Proposed step size: 0.0000143506 New energy: -10088.7417629985 LBFGS step = 0.000014351 Function value and RMS = -10088.7417629985 0.0000361232 after 14 LBFGS steps Proposed step size: 0.0000700454 New energy: -10088.7417630926 LBFGS step = 0.000070045 Function value and RMS = -10088.7417630926 0.0000469551 after 15 LBFGS steps Proposed step size: 0.0001302794 New energy: -10088.7417630469 LBFGS step = 0.000130279 Function value and RMS = -10088.7417630469 0.0000781268 after 16 LBFGS steps Proposed step size: 0.0001680625 New energy: -10088.7417631047 LBFGS step = 0.000168062 Function value and RMS = -10088.7417631047 0.0000492231 after 17 LBFGS steps Proposed step size: 0.0000821169 New energy: -10088.7417631084 LBFGS step = 0.000082117 Function value and RMS = -10088.7417631084 0.0000395321 after 18 LBFGS steps Proposed step size: 0.0001189241 New energy: -10088.7417631382 LBFGS step = 0.000118924 Function value and RMS = -10088.7417631382 0.0000636481 after 19 LBFGS steps Proposed step size: 0.0000557475 New energy: -10088.7417631112 LBFGS step = 0.000055748 Function value and RMS = -10088.7417631112 0.0000543738 after 20 LBFGS steps Proposed step size: 0.0000578241 New energy: -10088.7417630916 LBFGS step = 0.000057824 Function value and RMS = -10088.7417630916 0.0000487166 after 21 LBFGS steps Proposed step size: 0.0001255649 New energy: -10088.7417630665 LBFGS step = 0.000125565 Function value and RMS = -10088.7417630665 0.0000633176 after 22 LBFGS steps Proposed step size: 0.0001119285 New energy: -10088.7417631513 LBFGS step = 0.000111929 Function value and RMS = -10088.7417631513 0.0000674918 after 23 LBFGS steps Proposed step size: 0.0000231483 New energy: -10088.7417631652 LBFGS step = 0.000023148 Function value and RMS = -10088.7417631652 0.0000446393 after 24 LBFGS steps Proposed step size: 0.0000847909 New energy: -10088.7417631373 LBFGS step = 0.000084791 Function value and RMS = -10088.7417631373 0.0000407980 after 25 LBFGS steps Proposed step size: 0.0000614026 New energy: -10088.7417631391 LBFGS step = 0.000061403 Function value and RMS = -10088.7417631391 0.0000463729 after 26 LBFGS steps Proposed step size: 0.0001829072 New energy: -10088.7417631028 LBFGS step = 0.000182907 Function value and RMS = -10088.7417631028 0.0000686788 after 27 LBFGS steps Proposed step size: 0.0000804833 New energy: -10088.7417630609 LBFGS step = 0.000080483 Function value and RMS = -10088.7417630609 0.0000596135 after 28 LBFGS steps Proposed step size: 0.0000081438 New energy: -10088.7417631159 LBFGS step = 0.000008144 Function value and RMS = -10088.7417631159 0.0000445117 after 29 LBFGS steps Proposed step size: 0.0000455608 New energy: -10088.7417632183 LBFGS step = 0.000045561 Function value and RMS = -10088.7417632183 0.0000421932 after 30 LBFGS steps Proposed step size: 0.0001009722 New energy: -10088.7417632416 LBFGS step = 0.000100972 Function value and RMS = -10088.7417632416 0.0000624316 after 31 LBFGS steps Proposed step size: 0.0001309797 New energy: -10088.7417631811 LBFGS step = 0.000130980 Function value and RMS = -10088.7417631811 0.0000474180 after 32 LBFGS steps Proposed step size: 0.0001115705 New energy: -10088.7417631214 LBFGS step = 0.000111570 Function value and RMS = -10088.7417631214 0.0000458122 after 33 LBFGS steps Proposed step size: 0.0001117356 New energy: -10088.7417632062 LBFGS step = 0.000111736 Function value and RMS = -10088.7417632062 0.0000544618 after 34 LBFGS steps Proposed step size: 0.0000492759 New energy: -10088.7417631289 LBFGS step = 0.000049276 Function value and RMS = -10088.7417631289 0.0000436400 after 35 LBFGS steps Proposed step size: 0.0000500054 New energy: -10088.7417632453 LBFGS step = 0.000050005 Function value and RMS = -10088.7417632453 0.0000424194 after 36 LBFGS steps Proposed step size: 0.0000884966 New energy: -10088.7417632155 LBFGS step = 0.000088497 Function value and RMS = -10088.7417632155 0.0000857080 after 37 LBFGS steps Proposed step size: 0.0000355927 New energy: -10088.7417632313 LBFGS step = 0.000035593 Function value and RMS = -10088.7417632313 0.0000439769 after 38 LBFGS steps Proposed step size: 0.0000649780 New energy: -10088.7417632341 LBFGS step = 0.000064978 Function value and RMS = -10088.7417632341 0.0000391559 after 39 LBFGS steps Proposed step size: 0.0000860397 New energy: -10088.7417632211 LBFGS step = 0.000086040 Function value and RMS = -10088.7417632211 0.0000453856 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0017627037 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000454 Beginning of optimization cycle 138. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77189 -7.79820 -7.74557 -10088.741767162457 -10088.741767051630 -10088.741763221100 Predicted gradient component = -0.0000554137 Function value and RMS = -7.7981996790 0.0001049443 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0068011699 ,factor on device: 0.0068011699 ,G norm: 0.0068011699 Proposed step size: 0.0006801170 D,D2,D3,E+,E-,E = -7.74022 -7.79820 -7.68224 -10088.741767127067 -10088.741767055355 -10088.741763221100 Predicted gradient component = -0.0000358559 New energy: -7.7981997069 LBFGS step = 0.000004626 Function value and RMS = -7.7981997069 0.0001037905 after 1 LBFGS steps Eigenvalue % change = 0.000000358 Diagonal inverse Hessian elements = 0.0003467853 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798200 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798200 0.000000 0.500000 0.000433 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417632136 0.0000453856 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001400489 New energy: -10088.7417633040 LBFGS step = 0.000140049 Function value and RMS = -10088.7417633040 0.0000616950 after 1 LBFGS steps Proposed step size: 0.0002486126 New energy: -10088.7417632770 LBFGS step = 0.000248613 Function value and RMS = -10088.7417632770 0.0001010079 after 2 LBFGS steps Proposed step size: 0.0000375938 New energy: -10088.7417632509 LBFGS step = 0.000037594 Function value and RMS = -10088.7417632509 0.0000367101 after 3 LBFGS steps Proposed step size: 0.0000157268 New energy: -10088.7417633003 LBFGS step = 0.000015727 Function value and RMS = -10088.7417633003 0.0000371604 after 4 LBFGS steps Proposed step size: 0.0000400671 New energy: -10088.7417632714 LBFGS step = 0.000040067 Function value and RMS = -10088.7417632714 0.0000474179 after 5 LBFGS steps Proposed step size: 0.0001357711 New energy: -10088.7417632258 LBFGS step = 0.000135771 Function value and RMS = -10088.7417632258 0.0001103007 after 6 LBFGS steps Proposed step size: 0.0000914775 New energy: -10088.7417632788 LBFGS step = 0.000091478 Function value and RMS = -10088.7417632788 0.0000445031 after 7 LBFGS steps Proposed step size: 0.0000802441 New energy: -10088.7417633552 LBFGS step = 0.000080244 Function value and RMS = -10088.7417633552 0.0000338063 after 8 LBFGS steps Proposed step size: 0.0000979816 New energy: -10088.7417633198 LBFGS step = 0.000097982 Function value and RMS = -10088.7417633198 0.0000421695 after 9 LBFGS steps Proposed step size: 0.0001202000 New energy: -10088.7417633813 LBFGS step = 0.000120200 Function value and RMS = -10088.7417633813 0.0000627097 after 10 LBFGS steps Proposed step size: 0.0001443840 New energy: -10088.7417632826 LBFGS step = 0.000144384 Function value and RMS = -10088.7417632826 0.0000541835 after 11 LBFGS steps Proposed step size: 0.0000106131 New energy: -10088.7417633124 LBFGS step = 0.000010613 Function value and RMS = -10088.7417633124 0.0000353531 after 12 LBFGS steps Proposed step size: 0.0000130266 New energy: -10088.7417633431 LBFGS step = 0.000013027 Function value and RMS = -10088.7417633431 0.0000466246 after 13 LBFGS steps Proposed step size: 0.0000421682 New energy: -10088.7417633217 LBFGS step = 0.000042168 Function value and RMS = -10088.7417633217 0.0000612872 after 14 LBFGS steps Proposed step size: 0.0000761002 New energy: -10088.7417633906 LBFGS step = 0.000076100 Function value and RMS = -10088.7417633906 0.0000490534 after 15 LBFGS steps Proposed step size: 0.0002373380 New energy: -10088.7417633925 LBFGS step = 0.000237338 Function value and RMS = -10088.7417633925 0.0000803277 after 16 LBFGS steps Proposed step size: 0.0001093629 New energy: -10088.7417633645 LBFGS step = 0.000109363 Function value and RMS = -10088.7417633645 0.0000539789 after 17 LBFGS steps Proposed step size: 0.0000057875 New energy: -10088.7417633310 LBFGS step = 0.000005788 Function value and RMS = -10088.7417633310 0.0000421631 after 18 LBFGS steps Proposed step size: 0.0000554035 New energy: -10088.7417633580 LBFGS step = 0.000055403 Function value and RMS = -10088.7417633580 0.0000500908 after 19 LBFGS steps Proposed step size: 0.0001219711 New energy: -10088.7417634167 LBFGS step = 0.000121971 Function value and RMS = -10088.7417634167 0.0000940936 after 20 LBFGS steps Proposed step size: 0.0000174900 New energy: -10088.7417633710 LBFGS step = 0.000017490 Function value and RMS = -10088.7417633710 0.0000473576 after 21 LBFGS steps Proposed step size: 0.0000744991 New energy: -10088.7417634288 LBFGS step = 0.000074499 Function value and RMS = -10088.7417634288 0.0000353321 after 22 LBFGS steps Proposed step size: 0.0001047495 New energy: -10088.7417633962 LBFGS step = 0.000104749 Function value and RMS = -10088.7417633962 0.0000468990 after 23 LBFGS steps Proposed step size: 0.0001508448 New energy: -10088.7417634111 LBFGS step = 0.000150845 Function value and RMS = -10088.7417634111 0.0000511967 after 24 LBFGS steps Proposed step size: 0.0002902460 New energy: -10088.7417633934 LBFGS step = 0.000290246 Function value and RMS = -10088.7417633934 0.0002599744 after 25 LBFGS steps Proposed step size: 0.0000439029 New energy: -10088.7417634297 LBFGS step = 0.000043903 Function value and RMS = -10088.7417634297 0.0000491564 after 26 LBFGS steps Proposed step size: 0.0000033828 New energy: -10088.7417634120 LBFGS step = 0.000003383 Function value and RMS = -10088.7417634120 0.0000327856 after 27 LBFGS steps Proposed step size: 0.0000634473 New energy: -10088.7417633748 LBFGS step = 0.000063447 Function value and RMS = -10088.7417633748 0.0000396301 after 28 LBFGS steps Proposed step size: 0.0001079686 New energy: -10088.7417635042 LBFGS step = 0.000107969 Function value and RMS = -10088.7417635042 0.0000454500 after 29 LBFGS steps Proposed step size: 0.0003034674 New energy: -10088.7417633906 LBFGS step = 0.000303467 Function value and RMS = -10088.7417633906 0.0001720726 after 30 LBFGS steps Proposed step size: 0.0000221008 New energy: -10088.7417635480 LBFGS step = 0.000022101 Function value and RMS = -10088.7417635480 0.0000362206 after 31 LBFGS steps Proposed step size: 0.0000039563 New energy: -10088.7417634847 LBFGS step = 0.000003956 Function value and RMS = -10088.7417634847 0.0000320979 after 32 LBFGS steps Proposed step size: 0.0000762623 New energy: -10088.7417634912 LBFGS step = 0.000076262 Function value and RMS = -10088.7417634912 0.0000489172 after 33 LBFGS steps Proposed step size: 0.0001565559 New energy: -10088.7417635396 LBFGS step = 0.000156556 Function value and RMS = -10088.7417635396 0.0001122663 after 34 LBFGS steps Proposed step size: 0.0000280105 New energy: -10088.7417634204 LBFGS step = 0.000028011 Function value and RMS = -10088.7417634204 0.0000439028 after 35 LBFGS steps Proposed step size: 0.0000548757 New energy: -10088.7417634716 LBFGS step = 0.000054876 Function value and RMS = -10088.7417634716 0.0000348494 after 36 LBFGS steps Proposed step size: 0.0000821933 New energy: -10088.7417635275 LBFGS step = 0.000082193 Function value and RMS = -10088.7417635275 0.0000422200 after 37 LBFGS steps Proposed step size: 0.0001454080 New energy: -10088.7417635759 LBFGS step = 0.000145408 Function value and RMS = -10088.7417635759 0.0000596091 after 38 LBFGS steps Proposed step size: 0.0002760730 New energy: -10088.7417635126 LBFGS step = 0.000276073 Function value and RMS = -10088.7417635126 0.0001063092 after 39 LBFGS steps Proposed step size: 0.0000492565 New energy: -10088.7417635014 LBFGS step = 0.000049257 Function value and RMS = -10088.7417635014 0.0000367124 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003449017 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000367 Beginning of optimization cycle 139. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81845 -7.79815 -7.83876 -10088.741767397150 -10088.741767424159 -10088.741763501428 Predicted gradient component = 0.0000135042 Function value and RMS = -7.7981477834 0.0002760368 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0178892320 ,factor on device: 0.0178892320 ,G norm: 0.0178892320 Proposed step size: 0.0017889232 D,D2,D3,E+,E-,E = -7.83429 -7.79815 -7.87042 -10088.741767389700 -10088.741767447442 -10088.741763501428 Predicted gradient component = 0.0000288710 New energy: -7.7981462215 LBFGS step = 0.000032002 Function value and RMS = -7.7981462215 0.0019255529 after 1 LBFGS steps Eigenvalue % change = 0.000020028 Proposed step size: 0.000027316 D,D2,D3,E+,E-,E = -7.78679 -7.79815 -7.77543 -10088.741767384112 -10088.741767405532 -10088.741763501428 Predicted gradient component = 0.0000107102 New energy: -7.7981478160 LBFGS step = 0.000027316 Function value and RMS = -7.7981478160 0.0000869935 after 2 LBFGS steps Eigenvalue % change = 0.000020446 Diagonal inverse Hessian elements = 0.0002130184 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798148 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798148 0.000000 0.500000 0.000732 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417634986 0.0000367124 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000115136 New energy: -10088.7417635536 LBFGS step = 0.000011514 Function value and RMS = -10088.7417635536 0.0000367822 after 1 LBFGS steps Proposed step size: 0.0000440000 New energy: -10088.7417635489 LBFGS step = 0.000044000 Function value and RMS = -10088.7417635489 0.0000467856 after 2 LBFGS steps Proposed step size: 0.0001517291 New energy: -10088.7417635256 LBFGS step = 0.000151729 Function value and RMS = -10088.7417635256 0.0000971856 after 3 LBFGS steps Proposed step size: 0.0001426338 New energy: -10088.7417635517 LBFGS step = 0.000142634 Function value and RMS = -10088.7417635517 0.0000455574 after 4 LBFGS steps Proposed step size: 0.0000905152 New energy: -10088.7417636039 LBFGS step = 0.000090515 Function value and RMS = -10088.7417636039 0.0000357330 after 5 LBFGS steps Proposed step size: 0.0001322223 New energy: -10088.7417635629 LBFGS step = 0.000132222 Function value and RMS = -10088.7417635629 0.0000462791 after 6 LBFGS steps Proposed step size: 0.0001371251 New energy: -10088.7417635983 LBFGS step = 0.000137125 Function value and RMS = -10088.7417635983 0.0000834657 after 7 LBFGS steps Proposed step size: 0.0000539691 New energy: -10088.7417636262 LBFGS step = 0.000053969 Function value and RMS = -10088.7417636262 0.0000468755 after 8 LBFGS steps Proposed step size: 0.0000399506 New energy: -10088.7417635275 LBFGS step = 0.000039951 Function value and RMS = -10088.7417635275 0.0000362856 after 9 LBFGS steps Proposed step size: 0.0000438827 New energy: -10088.7417635899 LBFGS step = 0.000043883 Function value and RMS = -10088.7417635899 0.0000422156 after 10 LBFGS steps Proposed step size: 0.0001345256 New energy: -10088.7417635778 LBFGS step = 0.000134526 Function value and RMS = -10088.7417635778 0.0000835127 after 11 LBFGS steps Proposed step size: 0.0000855344 New energy: -10088.7417635834 LBFGS step = 0.000085534 Function value and RMS = -10088.7417635834 0.0000417564 after 12 LBFGS steps Proposed step size: 0.0000598886 New energy: -10088.7417635554 LBFGS step = 0.000059889 Function value and RMS = -10088.7417635554 0.0000353443 after 13 LBFGS steps Proposed step size: 0.0001013056 New energy: -10088.7417636067 LBFGS step = 0.000101306 Function value and RMS = -10088.7417636067 0.0000467827 after 14 LBFGS steps Proposed step size: 0.0001326927 New energy: -10088.7417635974 LBFGS step = 0.000132693 Function value and RMS = -10088.7417635974 0.0000760156 after 15 LBFGS steps Proposed step size: 0.0000367287 New energy: -10088.7417636169 LBFGS step = 0.000036729 Function value and RMS = -10088.7417636169 0.0000437102 after 16 LBFGS steps Proposed step size: 0.0000597601 New energy: -10088.7417636253 LBFGS step = 0.000059760 Function value and RMS = -10088.7417636253 0.0000374931 after 17 LBFGS steps Proposed step size: 0.0000545793 New energy: -10088.7417636095 LBFGS step = 0.000054579 Function value and RMS = -10088.7417636095 0.0000430753 after 18 LBFGS steps Proposed step size: 0.0001832820 New energy: -10088.7417635918 LBFGS step = 0.000183282 Function value and RMS = -10088.7417635918 0.0001045899 after 19 LBFGS steps Proposed step size: 0.0000670929 New energy: -10088.7417636868 LBFGS step = 0.000067093 Function value and RMS = -10088.7417636868 0.0000403281 after 20 LBFGS steps Proposed step size: 0.0000278769 New energy: -10088.7417637054 LBFGS step = 0.000027877 Function value and RMS = -10088.7417637054 0.0000353458 after 21 LBFGS steps Proposed step size: 0.0000837861 New energy: -10088.7417635880 LBFGS step = 0.000083786 Function value and RMS = -10088.7417635880 0.0000420137 after 22 LBFGS steps Proposed step size: 0.0001304330 New energy: -10088.7417636979 LBFGS step = 0.000130433 Function value and RMS = -10088.7417636979 0.0000937496 after 23 LBFGS steps Proposed step size: 0.0000862009 New energy: -10088.7417636514 LBFGS step = 0.000086201 Function value and RMS = -10088.7417636514 0.0000476816 after 24 LBFGS steps Proposed step size: 0.0000791040 New energy: -10088.7417636579 LBFGS step = 0.000079104 Function value and RMS = -10088.7417636579 0.0000358002 after 25 LBFGS steps Proposed step size: 0.0000763180 New energy: -10088.7417636709 LBFGS step = 0.000076318 Function value and RMS = -10088.7417636709 0.0000434993 after 26 LBFGS steps Proposed step size: 0.0001365277 New energy: -10088.7417637110 LBFGS step = 0.000136528 Function value and RMS = -10088.7417637110 0.0000753370 after 27 LBFGS steps Proposed step size: 0.0001264593 New energy: -10088.7417637091 LBFGS step = 0.000126459 Function value and RMS = -10088.7417637091 0.0000486925 after 28 LBFGS steps Proposed step size: 0.0000524657 New energy: -10088.7417636793 LBFGS step = 0.000052466 Function value and RMS = -10088.7417636793 0.0000387940 after 29 LBFGS steps Proposed step size: 0.0001007495 New energy: -10088.7417636542 LBFGS step = 0.000100750 Function value and RMS = -10088.7417636542 0.0000651279 after 30 LBFGS steps Proposed step size: 0.0000835432 New energy: -10088.7417637212 LBFGS step = 0.000083543 Function value and RMS = -10088.7417637212 0.0000585047 after 31 LBFGS steps Proposed step size: 0.0000712010 New energy: -10088.7417637892 LBFGS step = 0.000071201 Function value and RMS = -10088.7417637892 0.0000494141 after 32 LBFGS steps Proposed step size: 0.0002095868 New energy: -10088.7417637445 LBFGS step = 0.000209587 Function value and RMS = -10088.7417637445 0.0000765352 after 33 LBFGS steps Proposed step size: 0.0001177849 New energy: -10088.7417637743 LBFGS step = 0.000117785 Function value and RMS = -10088.7417637743 0.0000625234 after 34 LBFGS steps Proposed step size: 0.0000041858 New energy: -10088.7417637445 LBFGS step = 0.000004186 Function value and RMS = -10088.7417637445 0.0000423925 after 35 LBFGS steps Proposed step size: 0.0000714824 New energy: -10088.7417636979 LBFGS step = 0.000071482 Function value and RMS = -10088.7417636979 0.0000375560 after 36 LBFGS steps Proposed step size: 0.0000873091 New energy: -10088.7417637706 LBFGS step = 0.000087309 Function value and RMS = -10088.7417637706 0.0000466859 after 37 LBFGS steps Proposed step size: 0.0002403584 New energy: -10088.7417637501 LBFGS step = 0.000240358 Function value and RMS = -10088.7417637501 0.0000602473 after 38 LBFGS steps Proposed step size: 0.0001047961 New energy: -10088.7417638171 LBFGS step = 0.000104796 Function value and RMS = -10088.7417638171 0.0000509663 after 39 LBFGS steps Proposed step size: 0.0000407580 New energy: -10088.7417637706 LBFGS step = 0.000040758 Function value and RMS = -10088.7417637706 0.0000436142 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009122290 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000436 Beginning of optimization cycle 140. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82870 -7.79812 -7.85928 -10088.741767661646 -10088.741767708212 -10088.741763770580 Predicted gradient component = 0.0000232831 Function value and RMS = -7.7981171558 0.0001745549 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0113124509 ,factor on device: 0.0113124509 ,G norm: 0.0113124509 Proposed step size: 0.0011312451 D,D2,D3,E+,E-,E = -7.79890 -7.79812 -7.79967 -10088.741767646745 -10088.741767693311 -10088.741763770580 Predicted gradient component = 0.0000232831 New energy: -7.7981170530 LBFGS step = 0.000012797 Function value and RMS = -7.7981170530 0.0005988689 after 1 LBFGS steps Eigenvalue % change = 0.000001317 Proposed step size: 0.000008320 D,D2,D3,E+,E-,E = -7.83056 -7.79812 -7.86300 -10088.741767662577 -10088.741767709143 -10088.741763770580 Predicted gradient component = 0.0000232831 New energy: -7.7981171887 LBFGS step = 0.000008320 Function value and RMS = -7.7981171887 0.0001021794 after 2 LBFGS steps Eigenvalue % change = 0.000001740 Diagonal inverse Hessian elements = 0.0002203580 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798117 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798117 0.000000 0.500000 0.000235 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417637715 0.0000436142 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000651863 New energy: -10088.7417638302 LBFGS step = 0.000065186 Function value and RMS = -10088.7417638302 0.0000505613 after 1 LBFGS steps Proposed step size: 0.0001089204 New energy: -10088.7417638209 LBFGS step = 0.000108920 Function value and RMS = -10088.7417638209 0.0000646015 after 2 LBFGS steps Proposed step size: 0.0000623459 New energy: -10088.7417638265 LBFGS step = 0.000062346 Function value and RMS = -10088.7417638265 0.0000434490 after 3 LBFGS steps Proposed step size: 0.0001245571 New energy: -10088.7417638563 LBFGS step = 0.000124557 Function value and RMS = -10088.7417638563 0.0000397825 after 4 LBFGS steps Proposed step size: 0.0000987328 New energy: -10088.7417638740 LBFGS step = 0.000098733 Function value and RMS = -10088.7417638740 0.0000554581 after 5 LBFGS steps Proposed step size: 0.0001463801 New energy: -10088.7417638311 LBFGS step = 0.000146380 Function value and RMS = -10088.7417638311 0.0000461417 after 6 LBFGS steps Proposed step size: 0.0001589023 New energy: -10088.7417638218 LBFGS step = 0.000158902 Function value and RMS = -10088.7417638218 0.0000685323 after 7 LBFGS steps Proposed step size: 0.0000978021 New energy: -10088.7417638125 LBFGS step = 0.000097802 Function value and RMS = -10088.7417638125 0.0000512949 after 8 LBFGS steps Proposed step size: 0.0000143722 New energy: -10088.7417638209 LBFGS step = 0.000014372 Function value and RMS = -10088.7417638209 0.0000399407 after 9 LBFGS steps Proposed step size: 0.0000575990 New energy: -10088.7417639168 LBFGS step = 0.000057599 Function value and RMS = -10088.7417639168 0.0000438652 after 10 LBFGS steps Proposed step size: 0.0001464053 New energy: -10088.7417638414 LBFGS step = 0.000146405 Function value and RMS = -10088.7417638414 0.0000991260 after 11 LBFGS steps Proposed step size: 0.0000707565 New energy: -10088.7417638637 LBFGS step = 0.000070756 Function value and RMS = -10088.7417638637 0.0000501703 after 12 LBFGS steps Proposed step size: 0.0001489083 New energy: -10088.7417639280 LBFGS step = 0.000148908 Function value and RMS = -10088.7417639280 0.0000399347 after 13 LBFGS steps Proposed step size: 0.0001158384 New energy: -10088.7417639000 LBFGS step = 0.000115838 Function value and RMS = -10088.7417639000 0.0000462299 after 14 LBFGS steps Proposed step size: 0.0001944717 New energy: -10088.7417639950 LBFGS step = 0.000194472 Function value and RMS = -10088.7417639950 0.0000697905 after 15 LBFGS steps Proposed step size: 0.0002981936 New energy: -10088.7417639261 LBFGS step = 0.000298194 Function value and RMS = -10088.7417639261 0.0001065469 after 16 LBFGS steps Proposed step size: 0.0001016146 New energy: -10088.7417639252 LBFGS step = 0.000101615 Function value and RMS = -10088.7417639252 0.0000352877 after 17 LBFGS steps Proposed step size: 0.0000306697 New energy: -10088.7417639550 LBFGS step = 0.000030670 Function value and RMS = -10088.7417639550 0.0000352283 after 18 LBFGS steps Proposed step size: 0.0000347521 New energy: -10088.7417639745 LBFGS step = 0.000034752 Function value and RMS = -10088.7417639745 0.0000468052 after 19 LBFGS steps Proposed step size: 0.0001550331 New energy: -10088.7417638414 LBFGS step = 0.000155033 Function value and RMS = -10088.7417638414 0.0000962115 after 20 LBFGS steps Proposed step size: 0.0001677548 New energy: -10088.7417639727 LBFGS step = 0.000167755 Function value and RMS = -10088.7417639727 0.0000464065 after 21 LBFGS steps Proposed step size: 0.0001217382 New energy: -10088.7417639531 LBFGS step = 0.000121738 Function value and RMS = -10088.7417639531 0.0000352730 after 22 LBFGS steps Proposed step size: 0.0001671649 New energy: -10088.7417639587 LBFGS step = 0.000167165 Function value and RMS = -10088.7417639587 0.0000485661 after 23 LBFGS steps Proposed step size: 0.0001562920 New energy: -10088.7417640146 LBFGS step = 0.000156292 Function value and RMS = -10088.7417640146 0.0000747194 after 24 LBFGS steps Proposed step size: 0.0000606502 New energy: -10088.7417639242 LBFGS step = 0.000060650 Function value and RMS = -10088.7417639242 0.0000506789 after 25 LBFGS steps Proposed step size: 0.0000437612 New energy: -10088.7417640174 LBFGS step = 0.000043761 Function value and RMS = -10088.7417640174 0.0000396871 after 26 LBFGS steps Proposed step size: 0.0000437888 New energy: -10088.7417639839 LBFGS step = 0.000043789 Function value and RMS = -10088.7417639839 0.0000614399 after 27 LBFGS steps Proposed step size: 0.0000579039 New energy: -10088.7417640015 LBFGS step = 0.000057904 Function value and RMS = -10088.7417640015 0.0000484298 after 28 LBFGS steps Proposed step size: 0.0001684043 New energy: -10088.7417640397 LBFGS step = 0.000168404 Function value and RMS = -10088.7417640397 0.0000424397 after 29 LBFGS steps Proposed step size: 0.0002031690 New energy: -10088.7417640416 LBFGS step = 0.000203169 Function value and RMS = -10088.7417640416 0.0000963903 after 30 LBFGS steps Proposed step size: 0.0000562109 New energy: -10088.7417639578 LBFGS step = 0.000056211 Function value and RMS = -10088.7417639578 0.0000454292 after 31 LBFGS steps Proposed step size: 0.0000582573 New energy: -10088.7417639904 LBFGS step = 0.000058257 Function value and RMS = -10088.7417639904 0.0000394235 after 32 LBFGS steps Proposed step size: 0.0000927013 New energy: -10088.7417640574 LBFGS step = 0.000092701 Function value and RMS = -10088.7417640574 0.0000498361 after 33 LBFGS steps Proposed step size: 0.0001356194 New energy: -10088.7417640435 LBFGS step = 0.000135619 Function value and RMS = -10088.7417640435 0.0000566506 after 34 LBFGS steps Proposed step size: 0.0002987738 New energy: -10088.7417640239 LBFGS step = 0.000298774 Function value and RMS = -10088.7417640239 0.0001488139 after 35 LBFGS steps Proposed step size: 0.0000605099 New energy: -10088.7417640472 LBFGS step = 0.000060510 Function value and RMS = -10088.7417640472 0.0000381712 after 36 LBFGS steps Proposed step size: 0.0000026883 New energy: -10088.7417640872 LBFGS step = 0.000002688 Function value and RMS = -10088.7417640872 0.0000341991 after 37 LBFGS steps Proposed step size: 0.0000722695 New energy: -10088.7417640872 LBFGS step = 0.000072270 Function value and RMS = -10088.7417640872 0.0000466102 after 38 LBFGS steps Proposed step size: 0.0001410504 New energy: -10088.7417641031 LBFGS step = 0.000141050 Function value and RMS = -10088.7417641031 0.0000824791 after 39 LBFGS steps Proposed step size: 0.0001731688 New energy: -10088.7417640844 LBFGS step = 0.000173169 Function value and RMS = -10088.7417640844 0.0000459695 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006301066 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000460 Beginning of optimization cycle 141. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.74395 -7.79790 -7.69000 -10088.741767973639 -10088.741767939180 -10088.741764084436 Predicted gradient component = -0.0000172295 Function value and RMS = -7.7978965245 0.0001604742 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0103999186 ,factor on device: 0.0103999186 ,G norm: 0.0103999186 Proposed step size: 0.0010399919 D,D2,D3,E+,E-,E = -7.77561 -7.79790 -7.75333 -10088.741768009029 -10088.741767935455 -10088.741764084436 Predicted gradient component = -0.0000367872 New energy: -7.7978965711 LBFGS step = 0.000010816 Function value and RMS = -7.7978965711 0.0002490494 after 1 LBFGS steps Eigenvalue % change = 0.000000598 Diagonal inverse Hessian elements = 0.0003449768 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.797897 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.797897 -0.000000 0.500000 0.002613 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417640984 0.0000459695 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001116418 New energy: -10088.7417640928 LBFGS step = 0.000111642 Function value and RMS = -10088.7417640928 0.0000350884 after 1 LBFGS steps Proposed step size: 0.0001312448 New energy: -10088.7417641133 LBFGS step = 0.000131245 Function value and RMS = -10088.7417641133 0.0000527678 after 2 LBFGS steps Proposed step size: 0.0001321162 New energy: -10088.7417641599 LBFGS step = 0.000132116 Function value and RMS = -10088.7417641599 0.0000765286 after 3 LBFGS steps Proposed step size: 0.0000209151 New energy: -10088.7417641403 LBFGS step = 0.000020915 Function value and RMS = -10088.7417641403 0.0000465145 after 4 LBFGS steps Proposed step size: 0.0000524276 New energy: -10088.7417641366 LBFGS step = 0.000052428 Function value and RMS = -10088.7417641366 0.0000406789 after 5 LBFGS steps Proposed step size: 0.0000645495 New energy: -10088.7417641366 LBFGS step = 0.000064550 Function value and RMS = -10088.7417641366 0.0000462610 after 6 LBFGS steps Proposed step size: 0.0002577914 New energy: -10088.7417641571 LBFGS step = 0.000257791 Function value and RMS = -10088.7417641571 0.0001045467 after 7 LBFGS steps Proposed step size: 0.0000871739 New energy: -10088.7417641515 LBFGS step = 0.000087174 Function value and RMS = -10088.7417641515 0.0000426002 after 8 LBFGS steps Proposed step size: 0.0000326762 New energy: -10088.7417641133 LBFGS step = 0.000032676 Function value and RMS = -10088.7417641133 0.0000389081 after 9 LBFGS steps Proposed step size: 0.0001031871 New energy: -10088.7417641617 LBFGS step = 0.000103187 Function value and RMS = -10088.7417641617 0.0000489037 after 10 LBFGS steps Proposed step size: 0.0001845167 New energy: -10088.7417641943 LBFGS step = 0.000184517 Function value and RMS = -10088.7417641943 0.0001037015 after 11 LBFGS steps Proposed step size: 0.0000484942 New energy: -10088.7417641524 LBFGS step = 0.000048494 Function value and RMS = -10088.7417641524 0.0000475646 after 12 LBFGS steps Proposed step size: 0.0000651241 New energy: -10088.7417641394 LBFGS step = 0.000065124 Function value and RMS = -10088.7417641394 0.0000360195 after 13 LBFGS steps Proposed step size: 0.0000791164 New energy: -10088.7417641999 LBFGS step = 0.000079116 Function value and RMS = -10088.7417641999 0.0000447359 after 14 LBFGS steps Proposed step size: 0.0001530256 New energy: -10088.7417642046 LBFGS step = 0.000153026 Function value and RMS = -10088.7417642046 0.0000553067 after 15 LBFGS steps Proposed step size: 0.0003105320 New energy: -10088.7417641915 LBFGS step = 0.000310532 Function value and RMS = -10088.7417641915 0.0001640119 after 16 LBFGS steps Proposed step size: 0.0000618718 New energy: -10088.7417641599 LBFGS step = 0.000061872 Function value and RMS = -10088.7417641599 0.0000387029 after 17 LBFGS steps Proposed step size: 0.0000051400 New energy: -10088.7417641785 LBFGS step = 0.000005140 Function value and RMS = -10088.7417641785 0.0000319089 after 18 LBFGS steps Proposed step size: 0.0000539755 New energy: -10088.7417642521 LBFGS step = 0.000053976 Function value and RMS = -10088.7417642521 0.0000416536 after 19 LBFGS steps Proposed step size: 0.0001140885 New energy: -10088.7417642446 LBFGS step = 0.000114089 Function value and RMS = -10088.7417642446 0.0000517958 after 20 LBFGS steps Proposed step size: 0.0002943360 New energy: -10088.7417642465 LBFGS step = 0.000294336 Function value and RMS = -10088.7417642465 0.0001502572 after 21 LBFGS steps Proposed step size: 0.0000358708 New energy: -10088.7417642344 LBFGS step = 0.000035871 Function value and RMS = -10088.7417642344 0.0000365891 after 22 LBFGS steps Proposed step size: 0.0000155587 New energy: -10088.7417642381 LBFGS step = 0.000015559 Function value and RMS = -10088.7417642381 0.0000314084 after 23 LBFGS steps Proposed step size: 0.0000777455 New energy: -10088.7417642297 LBFGS step = 0.000077746 Function value and RMS = -10088.7417642297 0.0000429165 after 24 LBFGS steps Proposed step size: 0.0001221925 New energy: -10088.7417642241 LBFGS step = 0.000122192 Function value and RMS = -10088.7417642241 0.0000628235 after 25 LBFGS steps Proposed step size: 0.0002265442 New energy: -10088.7417643387 LBFGS step = 0.000226544 Function value and RMS = -10088.7417643387 0.0000706677 after 26 LBFGS steps Proposed step size: 0.0000237270 New energy: -10088.7417642800 LBFGS step = 0.000023727 Function value and RMS = -10088.7417642800 0.0000364426 after 27 LBFGS steps Proposed step size: 0.0000296639 New energy: -10088.7417643266 LBFGS step = 0.000029664 Function value and RMS = -10088.7417643266 0.0000423457 after 28 LBFGS steps Proposed step size: 0.0000672249 New energy: -10088.7417642698 LBFGS step = 0.000067225 Function value and RMS = -10088.7417642698 0.0000520402 after 29 LBFGS steps Proposed step size: 0.0002030361 New energy: -10088.7417643210 LBFGS step = 0.000203036 Function value and RMS = -10088.7417643210 0.0000896346 after 30 LBFGS steps Proposed step size: 0.0000794503 New energy: -10088.7417642949 LBFGS step = 0.000079450 Function value and RMS = -10088.7417642949 0.0000402020 after 31 LBFGS steps Proposed step size: 0.0000491542 New energy: -10088.7417642884 LBFGS step = 0.000049154 Function value and RMS = -10088.7417642884 0.0000381333 after 32 LBFGS steps Proposed step size: 0.0000795659 New energy: -10088.7417642428 LBFGS step = 0.000079566 Function value and RMS = -10088.7417642428 0.0000468255 after 33 LBFGS steps Proposed step size: 0.0001591508 New energy: -10088.7417643433 LBFGS step = 0.000159151 Function value and RMS = -10088.7417643433 0.0000910282 after 34 LBFGS steps Proposed step size: 0.0000592866 New energy: -10088.7417643359 LBFGS step = 0.000059287 Function value and RMS = -10088.7417643359 0.0000448809 after 35 LBFGS steps Proposed step size: 0.0000551724 New energy: -10088.7417643508 LBFGS step = 0.000055172 Function value and RMS = -10088.7417643508 0.0000363412 after 36 LBFGS steps Proposed step size: 0.0000637991 New energy: -10088.7417642893 LBFGS step = 0.000063799 Function value and RMS = -10088.7417642893 0.0000452414 after 37 LBFGS steps Proposed step size: 0.0001454825 New energy: -10088.7417643256 LBFGS step = 0.000145482 Function value and RMS = -10088.7417643256 0.0000834921 after 38 LBFGS steps Proposed step size: 0.0000928541 New energy: -10088.7417643825 LBFGS step = 0.000092854 Function value and RMS = -10088.7417643825 0.0000410397 after 39 LBFGS steps Proposed step size: 0.0000452566 New energy: -10088.7417643564 LBFGS step = 0.000045257 Function value and RMS = -10088.7417643564 0.0000324743 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007027839 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000325 Beginning of optimization cycle 142. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.83708 -7.79801 -7.87614 -10088.741768266074 -10088.741768283769 -10088.741764356382 Predicted gradient component = 0.0000088476 Function value and RMS = -7.7980141193 0.0002324685 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0150656832 ,factor on device: 0.0150656832 ,G norm: 0.0150656832 Proposed step size: 0.0015065683 D,D2,D3,E+,E-,E = -7.85012 -7.79801 -7.90222 -10088.741768253967 -10088.741768308915 -10088.741764356382 Predicted gradient component = 0.0000274740 New energy: -7.7980134733 LBFGS step = 0.000022697 Function value and RMS = -7.7980134733 0.0012534161 after 1 LBFGS steps Eigenvalue % change = 0.000008284 Proposed step size: 0.000017434 D,D2,D3,E+,E-,E = -7.84826 -7.79801 -7.89850 -10088.741768253036 -10088.741768307984 -10088.741764356382 Predicted gradient component = 0.0000274740 New energy: -7.7980141338 LBFGS step = 0.000017434 Function value and RMS = -7.7980141338 0.0001179542 after 2 LBFGS steps Eigenvalue % change = 0.000008470 Diagonal inverse Hessian elements = 0.0002014269 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798014 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798014 0.000000 0.500000 0.000405 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417643592 0.0000324743 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000655147 New energy: -10088.7417643890 LBFGS step = 0.000065515 Function value and RMS = -10088.7417643890 0.0000421772 after 1 LBFGS steps Proposed step size: 0.0001054018 New energy: -10088.7417643899 LBFGS step = 0.000105402 Function value and RMS = -10088.7417643899 0.0000725226 after 2 LBFGS steps Proposed step size: 0.0000681843 New energy: -10088.7417644141 LBFGS step = 0.000068184 Function value and RMS = -10088.7417644141 0.0000452587 after 3 LBFGS steps Proposed step size: 0.0000847223 New energy: -10088.7417643461 LBFGS step = 0.000084722 Function value and RMS = -10088.7417643461 0.0000343329 after 4 LBFGS steps Proposed step size: 0.0000648401 New energy: -10088.7417644374 LBFGS step = 0.000064840 Function value and RMS = -10088.7417644374 0.0000445822 after 5 LBFGS steps Proposed step size: 0.0000999373 New energy: -10088.7417643750 LBFGS step = 0.000099937 Function value and RMS = -10088.7417643750 0.0000516064 after 6 LBFGS steps Proposed step size: 0.0000747847 New energy: -10088.7417644085 LBFGS step = 0.000074785 Function value and RMS = -10088.7417644085 0.0000404014 after 7 LBFGS steps Proposed step size: 0.0000880703 New energy: -10088.7417644355 LBFGS step = 0.000088070 Function value and RMS = -10088.7417644355 0.0000473390 after 8 LBFGS steps Proposed step size: 0.0000396821 New energy: -10088.7417644467 LBFGS step = 0.000039682 Function value and RMS = -10088.7417644467 0.0000410942 after 9 LBFGS steps Proposed step size: 0.0000272890 New energy: -10088.7417644793 LBFGS step = 0.000027289 Function value and RMS = -10088.7417644793 0.0000393356 after 10 LBFGS steps Proposed step size: 0.0001012885 New energy: -10088.7417644300 LBFGS step = 0.000101289 Function value and RMS = -10088.7417644300 0.0000611545 after 11 LBFGS steps Proposed step size: 0.0000730101 New energy: -10088.7417644020 LBFGS step = 0.000073010 Function value and RMS = -10088.7417644020 0.0000475773 after 12 LBFGS steps Proposed step size: 0.0000261373 New energy: -10088.7417644188 LBFGS step = 0.000026137 Function value and RMS = -10088.7417644188 0.0000367703 after 13 LBFGS steps Proposed step size: 0.0000902226 New energy: -10088.7417644151 LBFGS step = 0.000090223 Function value and RMS = -10088.7417644151 0.0000393188 after 14 LBFGS steps Proposed step size: 0.0000835753 New energy: -10088.7417644951 LBFGS step = 0.000083575 Function value and RMS = -10088.7417644951 0.0000624240 after 15 LBFGS steps Proposed step size: 0.0000417198 New energy: -10088.7417644393 LBFGS step = 0.000041720 Function value and RMS = -10088.7417644393 0.0000439923 after 16 LBFGS steps Proposed step size: 0.0000852919 New energy: -10088.7417644793 LBFGS step = 0.000085292 Function value and RMS = -10088.7417644793 0.0000396829 after 17 LBFGS steps Proposed step size: 0.0000590149 New energy: -10088.7417644765 LBFGS step = 0.000059015 Function value and RMS = -10088.7417644765 0.0000499924 after 18 LBFGS steps Proposed step size: 0.0000785331 New energy: -10088.7417645212 LBFGS step = 0.000078533 Function value and RMS = -10088.7417645212 0.0000473560 after 19 LBFGS steps Proposed step size: 0.0001981548 New energy: -10088.7417645035 LBFGS step = 0.000198155 Function value and RMS = -10088.7417645035 0.0001145625 after 20 LBFGS steps Proposed step size: 0.0000249129 New energy: -10088.7417644793 LBFGS step = 0.000024913 Function value and RMS = -10088.7417644793 0.0000378975 after 21 LBFGS steps Proposed step size: 0.0000027961 New energy: -10088.7417644514 LBFGS step = 0.000002796 Function value and RMS = -10088.7417644514 0.0000321670 after 22 LBFGS steps Proposed step size: 0.0000616312 New energy: -10088.7417644942 LBFGS step = 0.000061631 Function value and RMS = -10088.7417644942 0.0000423621 after 23 LBFGS steps Proposed step size: 0.0001119847 New energy: -10088.7417645222 LBFGS step = 0.000111985 Function value and RMS = -10088.7417645222 0.0000951784 after 24 LBFGS steps Proposed step size: 0.0000512991 New energy: -10088.7417644747 LBFGS step = 0.000051299 Function value and RMS = -10088.7417644747 0.0000446208 after 25 LBFGS steps Proposed step size: 0.0000748130 New energy: -10088.7417645408 LBFGS step = 0.000074813 Function value and RMS = -10088.7417645408 0.0000314871 after 26 LBFGS steps Proposed step size: 0.0000740401 New energy: -10088.7417644775 LBFGS step = 0.000074040 Function value and RMS = -10088.7417644775 0.0000398423 after 27 LBFGS steps Proposed step size: 0.0001043597 New energy: -10088.7417645771 LBFGS step = 0.000104360 Function value and RMS = -10088.7417645771 0.0000457373 after 28 LBFGS steps Proposed step size: 0.0002377524 New energy: -10088.7417644821 LBFGS step = 0.000237752 Function value and RMS = -10088.7417644821 0.0002015040 after 29 LBFGS steps Proposed step size: 0.0000785776 New energy: -10088.7417645855 LBFGS step = 0.000078578 Function value and RMS = -10088.7417645855 0.0000363459 after 30 LBFGS steps Proposed step size: 0.0000074412 New energy: -10088.7417645622 LBFGS step = 0.000007441 Function value and RMS = -10088.7417645622 0.0000278208 after 31 LBFGS steps Proposed step size: 0.0000394276 New energy: -10088.7417644728 LBFGS step = 0.000039428 Function value and RMS = -10088.7417644728 0.0000361977 after 32 LBFGS steps Proposed step size: 0.0000832925 New energy: -10088.7417645417 LBFGS step = 0.000083293 Function value and RMS = -10088.7417645417 0.0000472531 after 33 LBFGS steps Proposed step size: 0.0002221794 New energy: -10088.7417646376 LBFGS step = 0.000222179 Function value and RMS = -10088.7417646376 0.0000895655 after 34 LBFGS steps Proposed step size: 0.0000132503 New energy: -10088.7417645706 LBFGS step = 0.000013250 Function value and RMS = -10088.7417645706 0.0000315297 after 35 LBFGS steps Proposed step size: 0.0000205567 New energy: -10088.7417646032 LBFGS step = 0.000020557 Function value and RMS = -10088.7417646032 0.0000327153 after 36 LBFGS steps Proposed step size: 0.0000622105 New energy: -10088.7417645874 LBFGS step = 0.000062210 Function value and RMS = -10088.7417645874 0.0000418430 after 37 LBFGS steps Proposed step size: 0.0001339766 New energy: -10088.7417645436 LBFGS step = 0.000133977 Function value and RMS = -10088.7417645436 0.0000967484 after 38 LBFGS steps Proposed step size: 0.0000755018 New energy: -10088.7417645631 LBFGS step = 0.000075502 Function value and RMS = -10088.7417645631 0.0000417109 after 39 LBFGS steps Proposed step size: 0.0000494387 New energy: -10088.7417646181 LBFGS step = 0.000049439 Function value and RMS = -10088.7417646181 0.0000313352 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006164827 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000313 Beginning of optimization cycle 143. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.72160 -7.79800 -7.64519 -10088.741768463515 -10088.741768494248 -10088.741764618084 Predicted gradient component = 0.0000153668 Function value and RMS = -7.7980007634 0.0002433485 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0157707827 ,factor on device: 0.0157707827 ,G norm: 0.0157707827 Proposed step size: 0.0015770783 D,D2,D3,E+,E-,E = -7.73650 -7.79800 -7.67499 -10088.741768482141 -10088.741768490523 -10088.741764618084 Predicted gradient component = 0.0000041910 New energy: -7.7980003242 LBFGS step = 0.000024872 Function value and RMS = -7.7980003242 0.0011207214 after 1 LBFGS steps Eigenvalue % change = 0.000005631 Proposed step size: 0.000017394 D,D2,D3,E+,E-,E = -7.70856 -7.79800 -7.61911 -10088.741768470965 -10088.741768473759 -10088.741764618084 Predicted gradient component = 0.0000013970 New energy: -7.7980008501 LBFGS step = 0.000017394 Function value and RMS = -7.7980008501 0.0001435866 after 2 LBFGS steps Eigenvalue % change = 0.000006743 Diagonal inverse Hessian elements = 0.0002280759 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798001 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798001 -0.000000 0.500000 0.003917 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417645967 0.0000313352 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000680937 New energy: -10088.7417645976 LBFGS step = 0.000068094 Function value and RMS = -10088.7417645976 0.0000391079 after 1 LBFGS steps Proposed step size: 0.0001081813 New energy: -10088.7417646078 LBFGS step = 0.000108181 Function value and RMS = -10088.7417646078 0.0000600649 after 2 LBFGS steps Proposed step size: 0.0001232005 New energy: -10088.7417646330 LBFGS step = 0.000123201 Function value and RMS = -10088.7417646330 0.0000415360 after 3 LBFGS steps Proposed step size: 0.0000529843 New energy: -10088.7417645901 LBFGS step = 0.000052984 Function value and RMS = -10088.7417645901 0.0000309953 after 4 LBFGS steps Proposed step size: 0.0000866571 New energy: -10088.7417645939 LBFGS step = 0.000086657 Function value and RMS = -10088.7417645939 0.0000520676 after 5 LBFGS steps Proposed step size: 0.0000498995 New energy: -10088.7417646460 LBFGS step = 0.000049900 Function value and RMS = -10088.7417646460 0.0000502173 after 6 LBFGS steps Proposed step size: 0.0000391612 New energy: -10088.7417646861 LBFGS step = 0.000039161 Function value and RMS = -10088.7417646861 0.0000409220 after 7 LBFGS steps Proposed step size: 0.0001533318 New energy: -10088.7417646488 LBFGS step = 0.000153332 Function value and RMS = -10088.7417646488 0.0000584697 after 8 LBFGS steps Proposed step size: 0.0000797681 New energy: -10088.7417646833 LBFGS step = 0.000079768 Function value and RMS = -10088.7417646833 0.0000577974 after 9 LBFGS steps Proposed step size: 0.0000070430 New energy: -10088.7417646786 LBFGS step = 0.000007043 Function value and RMS = -10088.7417646786 0.0000399719 after 10 LBFGS steps Proposed step size: 0.0000826733 New energy: -10088.7417646330 LBFGS step = 0.000082673 Function value and RMS = -10088.7417646330 0.0000325933 after 11 LBFGS steps Proposed step size: 0.0000634862 New energy: -10088.7417646218 LBFGS step = 0.000063486 Function value and RMS = -10088.7417646218 0.0000371936 after 12 LBFGS steps Proposed step size: 0.0002022039 New energy: -10088.7417645724 LBFGS step = 0.000202204 Function value and RMS = -10088.7417645724 0.0000873283 after 13 LBFGS steps Proposed step size: 0.0000256769 New energy: -10088.7417646563 LBFGS step = 0.000025677 Function value and RMS = -10088.7417646563 0.0000300953 after 14 LBFGS steps Proposed step size: 0.0000031297 New energy: -10088.7417647252 LBFGS step = 0.000003130 Function value and RMS = -10088.7417647252 0.0000297525 after 15 LBFGS steps Proposed step size: 0.0000402679 New energy: -10088.7417646917 LBFGS step = 0.000040268 Function value and RMS = -10088.7417646917 0.0000393443 after 16 LBFGS steps Proposed step size: 0.0001294759 New energy: -10088.7417646870 LBFGS step = 0.000129476 Function value and RMS = -10088.7417646870 0.0001107158 after 17 LBFGS steps Proposed step size: 0.0000027659 New energy: -10088.7417646581 LBFGS step = 0.000002766 Function value and RMS = -10088.7417646581 0.0000352355 after 18 LBFGS steps Proposed step size: 0.0000320749 New energy: -10088.7417647177 LBFGS step = 0.000032075 Function value and RMS = -10088.7417647177 0.0000252157 after 19 LBFGS steps Proposed step size: 0.0000700002 New energy: -10088.7417646609 LBFGS step = 0.000070000 Function value and RMS = -10088.7417646609 0.0000331793 after 20 LBFGS steps Proposed step size: 0.0000816537 New energy: -10088.7417647289 LBFGS step = 0.000081654 Function value and RMS = -10088.7417647289 0.0000379970 after 21 LBFGS steps Proposed step size: 0.0002155688 New energy: -10088.7417647745 LBFGS step = 0.000215569 Function value and RMS = -10088.7417647745 0.0001412028 after 22 LBFGS steps Proposed step size: 0.0000216808 New energy: -10088.7417647801 LBFGS step = 0.000021681 Function value and RMS = -10088.7417647801 0.0000351875 after 23 LBFGS steps Proposed step size: 0.0000099397 New energy: -10088.7417647159 LBFGS step = 0.000009940 Function value and RMS = -10088.7417647159 0.0000247233 after 24 LBFGS steps Proposed step size: 0.0000335816 New energy: -10088.7417647224 LBFGS step = 0.000033582 Function value and RMS = -10088.7417647224 0.0000326217 after 25 LBFGS steps Proposed step size: 0.0000775790 New energy: -10088.7417646917 LBFGS step = 0.000077579 Function value and RMS = -10088.7417646917 0.0000412682 after 26 LBFGS steps Proposed step size: 0.0002120821 New energy: -10088.7417647298 LBFGS step = 0.000212082 Function value and RMS = -10088.7417647298 0.0001004182 after 27 LBFGS steps Proposed step size: 0.0000126564 New energy: -10088.7417647336 LBFGS step = 0.000012656 Function value and RMS = -10088.7417647336 0.0000283207 after 28 LBFGS steps Proposed step size: 0.0000087366 New energy: -10088.7417647019 LBFGS step = 0.000008737 Function value and RMS = -10088.7417647019 0.0000267056 after 29 LBFGS steps Proposed step size: 0.0000529565 New energy: -10088.7417647559 LBFGS step = 0.000052957 Function value and RMS = -10088.7417647559 0.0000363110 after 30 LBFGS steps Proposed step size: 0.0000770291 New energy: -10088.7417647131 LBFGS step = 0.000077029 Function value and RMS = -10088.7417647131 0.0000791192 after 31 LBFGS steps Proposed step size: 0.0000688077 New energy: -10088.7417647243 LBFGS step = 0.000068808 Function value and RMS = -10088.7417647243 0.0000362739 after 32 LBFGS steps Proposed step size: 0.0000554495 New energy: -10088.7417647289 LBFGS step = 0.000055449 Function value and RMS = -10088.7417647289 0.0000280767 after 33 LBFGS steps Proposed step size: 0.0000584981 New energy: -10088.7417647457 LBFGS step = 0.000058498 Function value and RMS = -10088.7417647457 0.0000354837 after 34 LBFGS steps Proposed step size: 0.0001108233 New energy: -10088.7417648109 LBFGS step = 0.000110823 Function value and RMS = -10088.7417648109 0.0000589386 after 35 LBFGS steps Proposed step size: 0.0001077314 New energy: -10088.7417647876 LBFGS step = 0.000107731 Function value and RMS = -10088.7417647876 0.0000410575 after 36 LBFGS steps Proposed step size: 0.0000415354 New energy: -10088.7417647997 LBFGS step = 0.000041535 Function value and RMS = -10088.7417647997 0.0000304537 after 37 LBFGS steps Proposed step size: 0.0000783368 New energy: -10088.7417647513 LBFGS step = 0.000078337 Function value and RMS = -10088.7417647513 0.0000532951 after 38 LBFGS steps Proposed step size: 0.0000585543 New energy: -10088.7417647680 LBFGS step = 0.000058554 Function value and RMS = -10088.7417647680 0.0000530986 after 39 LBFGS steps Proposed step size: 0.0000381021 New energy: -10088.7417647038 LBFGS step = 0.000038102 Function value and RMS = -10088.7417647038 0.0000397552 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007235633 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000398 Beginning of optimization cycle 144. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.84732 -7.79811 -7.89654 -10088.741768650711 -10088.741768604144 -10088.741764703766 Predicted gradient component = -0.0000232831 Function value and RMS = -7.7981062136 0.0001551311 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0100536447 ,factor on device: 0.0100536447 ,G norm: 0.0100536447 Proposed step size: 0.0010053645 D,D2,D3,E+,E-,E = -7.88830 -7.79811 -7.97850 -10088.741768650711 -10088.741768645123 -10088.741764703766 Predicted gradient component = -0.0000027940 New energy: -7.7981062743 LBFGS step = 0.000010108 Function value and RMS = -7.7981062743 0.0001279127 after 1 LBFGS steps Eigenvalue % change = 0.000000779 Diagonal inverse Hessian elements = 0.0006955289 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798106 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798106 0.000000 0.500000 0.001176 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417647373 0.0000397552 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001553446 New energy: -10088.7417648397 LBFGS step = 0.000155345 Function value and RMS = -10088.7417648397 0.0000471037 after 1 LBFGS steps Proposed step size: 0.0000614166 New energy: -10088.7417648081 LBFGS step = 0.000061417 Function value and RMS = -10088.7417648081 0.0000538756 after 2 LBFGS steps Proposed step size: 0.0000184222 New energy: -10088.7417648872 LBFGS step = 0.000018422 Function value and RMS = -10088.7417648872 0.0000424819 after 3 LBFGS steps Proposed step size: 0.0001097472 New energy: -10088.7417647522 LBFGS step = 0.000109747 Function value and RMS = -10088.7417647522 0.0000423177 after 4 LBFGS steps Proposed step size: 0.0000584852 New energy: -10088.7417647513 LBFGS step = 0.000058485 Function value and RMS = -10088.7417647513 0.0000609982 after 5 LBFGS steps Proposed step size: 0.0000061887 New energy: -10088.7417648416 LBFGS step = 0.000006189 Function value and RMS = -10088.7417648416 0.0000366329 after 6 LBFGS steps Proposed step size: 0.0000518545 New energy: -10088.7417648127 LBFGS step = 0.000051855 Function value and RMS = -10088.7417648127 0.0000284991 after 7 LBFGS steps Proposed step size: 0.0000607226 New energy: -10088.7417647745 LBFGS step = 0.000060723 Function value and RMS = -10088.7417647745 0.0000358532 after 8 LBFGS steps Proposed step size: 0.0001059046 New energy: -10088.7417648574 LBFGS step = 0.000105905 Function value and RMS = -10088.7417648574 0.0000408584 after 9 LBFGS steps Proposed step size: 0.0002356840 New energy: -10088.7417647187 LBFGS step = 0.000235684 Function value and RMS = -10088.7417647187 0.0002023094 after 10 LBFGS steps Proposed step size: 0.0000863801 New energy: -10088.7417648518 LBFGS step = 0.000086380 Function value and RMS = -10088.7417648518 0.0000301989 after 11 LBFGS steps Proposed step size: 0.0000015609 New energy: -10088.7417647801 LBFGS step = 0.000001561 Function value and RMS = -10088.7417647801 0.0000240489 after 12 LBFGS steps Proposed step size: 0.0000534581 New energy: -10088.7417648220 LBFGS step = 0.000053458 Function value and RMS = -10088.7417648220 0.0000319208 after 13 LBFGS steps Proposed step size: 0.0000799589 New energy: -10088.7417648528 LBFGS step = 0.000079959 Function value and RMS = -10088.7417648528 0.0000481356 after 14 LBFGS steps Proposed step size: 0.0001219956 New energy: -10088.7417648006 LBFGS step = 0.000121996 Function value and RMS = -10088.7417648006 0.0000352369 after 15 LBFGS steps Proposed step size: 0.0000545336 New energy: -10088.7417648416 LBFGS step = 0.000054534 Function value and RMS = -10088.7417648416 0.0000292862 after 16 LBFGS steps Proposed step size: 0.0000697754 New energy: -10088.7417648118 LBFGS step = 0.000069775 Function value and RMS = -10088.7417648118 0.0000371851 after 17 LBFGS steps Proposed step size: 0.0000356791 New energy: -10088.7417648491 LBFGS step = 0.000035679 Function value and RMS = -10088.7417648491 0.0000373759 after 18 LBFGS steps Proposed step size: 0.0000596142 New energy: -10088.7417648379 LBFGS step = 0.000059614 Function value and RMS = -10088.7417648379 0.0000310439 after 19 LBFGS steps Proposed step size: 0.0000833038 New energy: -10088.7417648034 LBFGS step = 0.000083304 Function value and RMS = -10088.7417648034 0.0000518576 after 20 LBFGS steps Proposed step size: 0.0000197303 New energy: -10088.7417648276 LBFGS step = 0.000019730 Function value and RMS = -10088.7417648276 0.0000315412 after 21 LBFGS steps Proposed step size: 0.0000351107 New energy: -10088.7417649422 LBFGS step = 0.000035111 Function value and RMS = -10088.7417649422 0.0000300608 after 22 LBFGS steps Proposed step size: 0.0000559987 New energy: -10088.7417648192 LBFGS step = 0.000055999 Function value and RMS = -10088.7417648192 0.0000343276 after 23 LBFGS steps Proposed step size: 0.0001070439 New energy: -10088.7417648993 LBFGS step = 0.000107044 Function value and RMS = -10088.7417648993 0.0000685906 after 24 LBFGS steps Proposed step size: 0.0000203261 New energy: -10088.7417649059 LBFGS step = 0.000020326 Function value and RMS = -10088.7417649059 0.0000297027 after 25 LBFGS steps Proposed step size: 0.0000186407 New energy: -10088.7417649506 LBFGS step = 0.000018641 Function value and RMS = -10088.7417649506 0.0000263976 after 26 LBFGS steps Proposed step size: 0.0000366377 New energy: -10088.7417648705 LBFGS step = 0.000036638 Function value and RMS = -10088.7417648705 0.0000324668 after 27 LBFGS steps Proposed step size: 0.0000699892 New energy: -10088.7417648267 LBFGS step = 0.000069989 Function value and RMS = -10088.7417648267 0.0000403081 after 28 LBFGS steps Proposed step size: 0.0001564154 New energy: -10088.7417648528 LBFGS step = 0.000156415 Function value and RMS = -10088.7417648528 0.0000820091 after 29 LBFGS steps Proposed step size: 0.0000122950 New energy: -10088.7417649254 LBFGS step = 0.000012295 Function value and RMS = -10088.7417649254 0.0000272241 after 30 LBFGS steps Proposed step size: 0.0000058097 New energy: -10088.7417649552 LBFGS step = 0.000005810 Function value and RMS = -10088.7417649552 0.0000270631 after 31 LBFGS steps Proposed step size: 0.0000398240 New energy: -10088.7417648919 LBFGS step = 0.000039824 Function value and RMS = -10088.7417648919 0.0000344014 after 32 LBFGS steps Proposed step size: 0.0000911446 New energy: -10088.7417649105 LBFGS step = 0.000091145 Function value and RMS = -10088.7417649105 0.0000563813 after 33 LBFGS steps Proposed step size: 0.0001227962 New energy: -10088.7417648081 LBFGS step = 0.000122796 Function value and RMS = -10088.7417648081 0.0000397192 after 34 LBFGS steps Proposed step size: 0.0000258042 New energy: -10088.7417648695 LBFGS step = 0.000025804 Function value and RMS = -10088.7417648695 0.0000254979 after 35 LBFGS steps Proposed step size: 0.0000496662 New energy: -10088.7417649170 LBFGS step = 0.000049666 Function value and RMS = -10088.7417649170 0.0000342033 after 36 LBFGS steps Proposed step size: 0.0000493335 New energy: -10088.7417648742 LBFGS step = 0.000049333 Function value and RMS = -10088.7417648742 0.0000433115 after 37 LBFGS steps Proposed step size: 0.0000606952 New energy: -10088.7417649105 LBFGS step = 0.000060695 Function value and RMS = -10088.7417649105 0.0000344661 after 38 LBFGS steps Proposed step size: 0.0001097739 New energy: -10088.7417649403 LBFGS step = 0.000109774 Function value and RMS = -10088.7417649403 0.0000741063 after 39 LBFGS steps Proposed step size: 0.0000394742 New energy: -10088.7417649524 LBFGS step = 0.000039474 Function value and RMS = -10088.7417649524 0.0000301348 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003508509 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000301 Beginning of optimization cycle 145. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81659 -7.79818 -7.83500 -10088.741768907756 -10088.741768813692 -10088.741764952429 Predicted gradient component = -0.0000470318 Function value and RMS = -7.7981787261 0.0003653092 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0236747405 ,factor on device: 0.0236747405 ,G norm: 0.0236747405 Proposed step size: 0.0023674741 D,D2,D3,E+,E-,E = -7.80448 -7.79817 -7.81079 -10088.741768877953 -10088.741768831387 -10088.741764952429 Predicted gradient component = -0.0000232831 New energy: -7.7981737490 LBFGS step = 0.000056049 Function value and RMS = -7.7981737490 0.0033704170 after 1 LBFGS steps Eigenvalue % change = 0.000063824 Proposed step size: 0.000049491 D,D2,D3,E+,E-,E = -7.81193 -7.79818 -7.82569 -10088.741768894717 -10088.741768822074 -10088.741764952429 Predicted gradient component = -0.0000363216 New energy: -7.7981787944 LBFGS step = 0.000049491 Function value and RMS = -7.7981787944 0.0001213293 after 2 LBFGS steps Eigenvalue % change = 0.000064700 Diagonal inverse Hessian elements = 0.0002177123 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798179 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798179 0.000000 0.500000 0.000501 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417649589 0.0000301348 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000054029 New energy: -10088.7417649468 LBFGS step = 0.000005403 Function value and RMS = -10088.7417649468 0.0000272210 after 1 LBFGS steps Proposed step size: 0.0000553614 New energy: -10088.7417649403 LBFGS step = 0.000055361 Function value and RMS = -10088.7417649403 0.0000324665 after 2 LBFGS steps Proposed step size: 0.0001034437 New energy: -10088.7417649142 LBFGS step = 0.000103444 Function value and RMS = -10088.7417649142 0.0000955070 after 3 LBFGS steps Proposed step size: 0.0000016589 New energy: -10088.7417649981 LBFGS step = 0.000001659 Function value and RMS = -10088.7417649981 0.0000330399 after 4 LBFGS steps Proposed step size: 0.0000256595 New energy: -10088.7417649366 LBFGS step = 0.000025660 Function value and RMS = -10088.7417649366 0.0000232288 after 5 LBFGS steps Proposed step size: 0.0000673199 New energy: -10088.7417649468 LBFGS step = 0.000067320 Function value and RMS = -10088.7417649468 0.0000309925 after 6 LBFGS steps Proposed step size: 0.0000687892 New energy: -10088.7417649152 LBFGS step = 0.000068789 Function value and RMS = -10088.7417649152 0.0000336331 after 7 LBFGS steps Proposed step size: 0.0001954349 New energy: -10088.7417649589 LBFGS step = 0.000195435 Function value and RMS = -10088.7417649589 0.0001443408 after 8 LBFGS steps Proposed step size: 0.0000363038 New energy: -10088.7417649515 LBFGS step = 0.000036304 Function value and RMS = -10088.7417649515 0.0000310703 after 9 LBFGS steps Proposed step size: 0.0000038396 New energy: -10088.7417649673 LBFGS step = 0.000003840 Function value and RMS = -10088.7417649673 0.0000234153 after 10 LBFGS steps Proposed step size: 0.0000425988 New energy: -10088.7417650111 LBFGS step = 0.000042599 Function value and RMS = -10088.7417650111 0.0000313865 after 11 LBFGS steps Proposed step size: 0.0000778007 New energy: -10088.7417649627 LBFGS step = 0.000077801 Function value and RMS = -10088.7417649627 0.0000397321 after 12 LBFGS steps Proposed step size: 0.0002210140 New energy: -10088.7417649310 LBFGS step = 0.000221014 Function value and RMS = -10088.7417649310 0.0001080506 after 13 LBFGS steps Proposed step size: 0.0000301382 New energy: -10088.7417649822 LBFGS step = 0.000030138 Function value and RMS = -10088.7417649822 0.0000267423 after 14 LBFGS steps Proposed step size: 0.0000039730 New energy: -10088.7417650195 LBFGS step = 0.000003973 Function value and RMS = -10088.7417650195 0.0000247901 after 15 LBFGS steps Proposed step size: 0.0000451443 New energy: -10088.7417650409 LBFGS step = 0.000045144 Function value and RMS = -10088.7417650409 0.0000324055 after 16 LBFGS steps Proposed step size: 0.0000924718 New energy: -10088.7417650018 LBFGS step = 0.000092472 Function value and RMS = -10088.7417650018 0.0000792655 after 17 LBFGS steps Proposed step size: 0.0000557519 New energy: -10088.7417649971 LBFGS step = 0.000055752 Function value and RMS = -10088.7417649971 0.0000336422 after 18 LBFGS steps Proposed step size: 0.0000437252 New energy: -10088.7417650297 LBFGS step = 0.000043725 Function value and RMS = -10088.7417650297 0.0000251718 after 19 LBFGS steps Proposed step size: 0.0000542718 New energy: -10088.7417650213 LBFGS step = 0.000054272 Function value and RMS = -10088.7417650213 0.0000301941 after 20 LBFGS steps Proposed step size: 0.0000795000 New energy: -10088.7417649878 LBFGS step = 0.000079500 Function value and RMS = -10088.7417649878 0.0000411111 after 21 LBFGS steps Proposed step size: 0.0001392935 New energy: -10088.7417650335 LBFGS step = 0.000139293 Function value and RMS = -10088.7417650335 0.0000606891 after 22 LBFGS steps Proposed step size: 0.0000137814 New energy: -10088.7417650521 LBFGS step = 0.000013781 Function value and RMS = -10088.7417650521 0.0000254693 after 23 LBFGS steps Proposed step size: 0.0000063726 New energy: -10088.7417649906 LBFGS step = 0.000006373 Function value and RMS = -10088.7417649906 0.0000267285 after 24 LBFGS steps Proposed step size: 0.0000245981 New energy: -10088.7417650400 LBFGS step = 0.000024598 Function value and RMS = -10088.7417650400 0.0000320505 after 25 LBFGS steps Proposed step size: 0.0000929695 New energy: -10088.7417649841 LBFGS step = 0.000092969 Function value and RMS = -10088.7417649841 0.0000770290 after 26 LBFGS steps Proposed step size: 0.0000484982 New energy: -10088.7417650288 LBFGS step = 0.000048498 Function value and RMS = -10088.7417650288 0.0000286819 after 27 LBFGS steps Proposed step size: 0.0000392834 New energy: -10088.7417650595 LBFGS step = 0.000039283 Function value and RMS = -10088.7417650595 0.0000226635 after 28 LBFGS steps Proposed step size: 0.0000594147 New energy: -10088.7417650577 LBFGS step = 0.000059415 Function value and RMS = -10088.7417650577 0.0000294102 after 29 LBFGS steps Proposed step size: 0.0000694051 New energy: -10088.7417650921 LBFGS step = 0.000069405 Function value and RMS = -10088.7417650921 0.0000417823 after 30 LBFGS steps Proposed step size: 0.0000906016 New energy: -10088.7417650325 LBFGS step = 0.000090602 Function value and RMS = -10088.7417650325 0.0000350726 after 31 LBFGS steps Proposed step size: 0.0000089280 New energy: -10088.7417650530 LBFGS step = 0.000008928 Function value and RMS = -10088.7417650530 0.0000241231 after 32 LBFGS steps Proposed step size: 0.0000087142 New energy: -10088.7417650279 LBFGS step = 0.000008714 Function value and RMS = -10088.7417650279 0.0000325166 after 33 LBFGS steps Proposed step size: 0.0000289427 New energy: -10088.7417650539 LBFGS step = 0.000028943 Function value and RMS = -10088.7417650539 0.0000404745 after 34 LBFGS steps Proposed step size: 0.0000501663 New energy: -10088.7417650372 LBFGS step = 0.000050166 Function value and RMS = -10088.7417650372 0.0000310997 after 35 LBFGS steps Proposed step size: 0.0001284557 New energy: -10088.7417650111 LBFGS step = 0.000128456 Function value and RMS = -10088.7417650111 0.0000489950 after 36 LBFGS steps Proposed step size: 0.0000573334 New energy: -10088.7417650940 LBFGS step = 0.000057333 Function value and RMS = -10088.7417650940 0.0000348172 after 37 LBFGS steps Proposed step size: 0.0000019903 New energy: -10088.7417650279 LBFGS step = 0.000001990 Function value and RMS = -10088.7417650279 0.0000292051 after 38 LBFGS steps Proposed step size: 0.0000457347 New energy: -10088.7417650484 LBFGS step = 0.000045735 Function value and RMS = -10088.7417650484 0.0000477685 after 39 LBFGS steps Proposed step size: 0.0000647633 New energy: -10088.7417650465 LBFGS step = 0.000064763 Function value and RMS = -10088.7417650465 0.0000527740 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003717507 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000528 Beginning of optimization cycle 146. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82218 -7.79821 -7.84614 -10088.741768964566 -10088.741768950596 -10088.741765046492 Predicted gradient component = -0.0000069849 Function value and RMS = -7.7982139092 0.0004038834 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0261746333 ,factor on device: 0.0261746333 ,G norm: 0.0261746333 Proposed step size: 0.0026174633 D,D2,D3,E+,E-,E = -7.80262 -7.79821 -7.80704 -10088.741768944077 -10088.741768951528 -10088.741765046492 Predicted gradient component = 0.0000037253 New energy: -7.7982059409 LBFGS step = 0.000068511 Function value and RMS = -7.7982059409 0.0042605064 after 1 LBFGS steps Eigenvalue % change = 0.000102181 Proposed step size: 0.000061627 D,D2,D3,E+,E-,E = -7.83056 -7.79821 -7.86291 -10088.741768958978 -10088.741768964566 -10088.741765046492 Predicted gradient component = 0.0000027940 New energy: -7.7982140162 LBFGS step = 0.000061627 Function value and RMS = -7.7982140162 0.0001218108 after 2 LBFGS steps Eigenvalue % change = 0.000103552 Diagonal inverse Hessian elements = 0.0002155681 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798214 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798214 0.000000 0.500000 0.000355 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417650763 0.0000527740 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000127996 New energy: -10088.7417650186 LBFGS step = 0.000012800 Function value and RMS = -10088.7417650186 0.0000321840 after 1 LBFGS steps Proposed step size: 0.0000683909 New energy: -10088.7417651219 LBFGS step = 0.000068391 Function value and RMS = -10088.7417651219 0.0000246171 after 2 LBFGS steps Proposed step size: 0.0000607389 New energy: -10088.7417651191 LBFGS step = 0.000060739 Function value and RMS = -10088.7417651191 0.0000305125 after 3 LBFGS steps Proposed step size: 0.0001302151 New energy: -10088.7417651275 LBFGS step = 0.000130215 Function value and RMS = -10088.7417651275 0.0000674190 after 4 LBFGS steps Proposed step size: 0.0000940103 New energy: -10088.7417650828 LBFGS step = 0.000094010 Function value and RMS = -10088.7417650828 0.0000309628 after 5 LBFGS steps Proposed step size: 0.0000079037 New energy: -10088.7417650931 LBFGS step = 0.000007904 Function value and RMS = -10088.7417650931 0.0000237488 after 6 LBFGS steps Proposed step size: 0.0000123857 New energy: -10088.7417651089 LBFGS step = 0.000012386 Function value and RMS = -10088.7417651089 0.0000362738 after 7 LBFGS steps Proposed step size: 0.0000623851 New energy: -10088.7417650837 LBFGS step = 0.000062385 Function value and RMS = -10088.7417650837 0.0000544449 after 8 LBFGS steps Proposed step size: 0.0000345707 New energy: -10088.7417651191 LBFGS step = 0.000034571 Function value and RMS = -10088.7417651191 0.0000332228 after 9 LBFGS steps Proposed step size: 0.0001039262 New energy: -10088.7417651154 LBFGS step = 0.000103926 Function value and RMS = -10088.7417651154 0.0000262113 after 10 LBFGS steps Proposed step size: 0.0000461016 New energy: -10088.7417651275 LBFGS step = 0.000046102 Function value and RMS = -10088.7417651275 0.0000301804 after 11 LBFGS steps Proposed step size: 0.0001261837 New energy: -10088.7417651350 LBFGS step = 0.000126184 Function value and RMS = -10088.7417651350 0.0000357373 after 12 LBFGS steps Proposed step size: 0.0000433270 New energy: -10088.7417650688 LBFGS step = 0.000043327 Function value and RMS = -10088.7417650688 0.0000463536 after 13 LBFGS steps Proposed step size: 0.0000057342 New energy: -10088.7417651033 LBFGS step = 0.000005734 Function value and RMS = -10088.7417651033 0.0000306318 after 14 LBFGS steps Proposed step size: 0.0000079999 New energy: -10088.7417651750 LBFGS step = 0.000008000 Function value and RMS = -10088.7417651750 0.0000256091 after 15 LBFGS steps Proposed step size: 0.0000445073 New energy: -10088.7417651191 LBFGS step = 0.000044507 Function value and RMS = -10088.7417651191 0.0000328085 after 16 LBFGS steps Proposed step size: 0.0001182918 New energy: -10088.7417651415 LBFGS step = 0.000118292 Function value and RMS = -10088.7417651415 0.0000395641 after 17 LBFGS steps Proposed step size: 0.0000627059 New energy: -10088.7417651061 LBFGS step = 0.000062706 Function value and RMS = -10088.7417651061 0.0000321176 after 18 LBFGS steps Proposed step size: 0.0000512577 New energy: -10088.7417651480 LBFGS step = 0.000051258 Function value and RMS = -10088.7417651480 0.0000298024 after 19 LBFGS steps Proposed step size: 0.0000634482 New energy: -10088.7417652337 LBFGS step = 0.000063448 Function value and RMS = -10088.7417652337 0.0000435031 after 20 LBFGS steps Proposed step size: 0.0000268553 New energy: -10088.7417651303 LBFGS step = 0.000026855 Function value and RMS = -10088.7417651303 0.0000302446 after 21 LBFGS steps Proposed step size: 0.0000183049 New energy: -10088.7417652085 LBFGS step = 0.000018305 Function value and RMS = -10088.7417652085 0.0000280692 after 22 LBFGS steps Proposed step size: 0.0000553588 New energy: -10088.7417651517 LBFGS step = 0.000055359 Function value and RMS = -10088.7417651517 0.0000389305 after 23 LBFGS steps Proposed step size: 0.0000766215 New energy: -10088.7417650912 LBFGS step = 0.000076621 Function value and RMS = -10088.7417650912 0.0000461977 after 24 LBFGS steps Proposed step size: 0.0000354528 New energy: -10088.7417651899 LBFGS step = 0.000035453 Function value and RMS = -10088.7417651899 0.0000291687 after 25 LBFGS steps Proposed step size: 0.0000837523 New energy: -10088.7417651583 LBFGS step = 0.000083752 Function value and RMS = -10088.7417651583 0.0000278111 after 26 LBFGS steps Proposed step size: 0.0000427591 New energy: -10088.7417652039 LBFGS step = 0.000042759 Function value and RMS = -10088.7417652039 0.0000340179 after 27 LBFGS steps Proposed step size: 0.0000870762 New energy: -10088.7417652141 LBFGS step = 0.000087076 Function value and RMS = -10088.7417652141 0.0000309041 after 28 LBFGS steps Proposed step size: 0.0000795418 New energy: -10088.7417652039 LBFGS step = 0.000079542 Function value and RMS = -10088.7417652039 0.0000639101 after 29 LBFGS steps Proposed step size: 0.0000062401 New energy: -10088.7417651564 LBFGS step = 0.000006240 Function value and RMS = -10088.7417651564 0.0000297070 after 30 LBFGS steps Proposed step size: 0.0000165691 New energy: -10088.7417652225 LBFGS step = 0.000016569 Function value and RMS = -10088.7417652225 0.0000245012 after 31 LBFGS steps Proposed step size: 0.0000457928 New energy: -10088.7417651666 LBFGS step = 0.000045793 Function value and RMS = -10088.7417651666 0.0000289905 after 32 LBFGS steps Proposed step size: 0.0001080416 New energy: -10088.7417651741 LBFGS step = 0.000108042 Function value and RMS = -10088.7417651741 0.0000696285 after 33 LBFGS steps Proposed step size: 0.0000621223 New energy: -10088.7417652346 LBFGS step = 0.000062122 Function value and RMS = -10088.7417652346 0.0000284584 after 34 LBFGS steps Proposed step size: 0.0000352066 New energy: -10088.7417651871 LBFGS step = 0.000035207 Function value and RMS = -10088.7417651871 0.0000228064 after 35 LBFGS steps Proposed step size: 0.0000470475 New energy: -10088.7417651601 LBFGS step = 0.000047047 Function value and RMS = -10088.7417651601 0.0000284164 after 36 LBFGS steps Proposed step size: 0.0000734966 New energy: -10088.7417652048 LBFGS step = 0.000073497 Function value and RMS = -10088.7417652048 0.0000508298 after 37 LBFGS steps Proposed step size: 0.0000650961 New energy: -10088.7417652057 LBFGS step = 0.000065096 Function value and RMS = -10088.7417652057 0.0000298534 after 38 LBFGS steps Proposed step size: 0.0000348495 New energy: -10088.7417652188 LBFGS step = 0.000034849 Function value and RMS = -10088.7417652188 0.0000233773 after 39 LBFGS steps Proposed step size: 0.0000532956 New energy: -10088.7417652188 LBFGS step = 0.000053296 Function value and RMS = -10088.7417652188 0.0000418422 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007115584 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000418 Beginning of optimization cycle 147. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81659 -7.79830 -7.83489 -10088.741769128479 -10088.741769125685 -10088.741765218787 Predicted gradient component = -0.0000013970 Function value and RMS = -7.7982951347 0.0002189408 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0141889841 ,factor on device: 0.0141889841 ,G norm: 0.0141889841 Proposed step size: 0.0014188984 D,D2,D3,E+,E-,E = -7.80914 -7.79829 -7.81998 -10088.741769123822 -10088.741769122891 -10088.741765218787 Predicted gradient component = -0.0000004657 New energy: -7.7982948655 LBFGS step = 0.000020133 Function value and RMS = -7.7982948655 0.0008904154 after 1 LBFGS steps Eigenvalue % change = 0.000003451 Proposed step size: 0.000012954 D,D2,D3,E+,E-,E = -7.76909 -7.79830 -7.73989 -10088.741769094020 -10088.741769112647 -10088.741765218787 Predicted gradient component = 0.0000093132 New energy: -7.7982951719 LBFGS step = 0.000012954 Function value and RMS = -7.7982951719 0.0001479913 after 2 LBFGS steps Eigenvalue % change = 0.000003928 Diagonal inverse Hessian elements = 0.0002217759 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798295 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798295 0.000000 0.500000 0.000600 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417652300 0.0000418422 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000490941 New energy: -10088.7417651759 LBFGS step = 0.000049094 Function value and RMS = -10088.7417651759 0.0000371399 after 1 LBFGS steps Proposed step size: 0.0000306607 New energy: -10088.7417652113 LBFGS step = 0.000030661 Function value and RMS = -10088.7417652113 0.0000286028 after 2 LBFGS steps Proposed step size: 0.0001050586 New energy: -10088.7417652672 LBFGS step = 0.000105059 Function value and RMS = -10088.7417652672 0.0000434056 after 3 LBFGS steps Proposed step size: 0.0000559954 New energy: -10088.7417651992 LBFGS step = 0.000055995 Function value and RMS = -10088.7417651992 0.0000434417 after 4 LBFGS steps Proposed step size: 0.0000031834 New energy: -10088.7417652179 LBFGS step = 0.000003183 Function value and RMS = -10088.7417652179 0.0000294162 after 5 LBFGS steps Proposed step size: 0.0000449282 New energy: -10088.7417652085 LBFGS step = 0.000044928 Function value and RMS = -10088.7417652085 0.0000248220 after 6 LBFGS steps Proposed step size: 0.0000419466 New energy: -10088.7417652449 LBFGS step = 0.000041947 Function value and RMS = -10088.7417652449 0.0000301223 after 7 LBFGS steps Proposed step size: 0.0001262684 New energy: -10088.7417652160 LBFGS step = 0.000126268 Function value and RMS = -10088.7417652160 0.0000397287 after 8 LBFGS steps Proposed step size: 0.0000557995 New energy: -10088.7417652495 LBFGS step = 0.000055800 Function value and RMS = -10088.7417652495 0.0000364959 after 9 LBFGS steps Proposed step size: 0.0000171771 New energy: -10088.7417652039 LBFGS step = 0.000017177 Function value and RMS = -10088.7417652039 0.0000294322 after 10 LBFGS steps Proposed step size: 0.0000318197 New energy: -10088.7417652570 LBFGS step = 0.000031820 Function value and RMS = -10088.7417652570 0.0000294688 after 11 LBFGS steps Proposed step size: 0.0000595345 New energy: -10088.7417652570 LBFGS step = 0.000059534 Function value and RMS = -10088.7417652570 0.0000471565 after 12 LBFGS steps Proposed step size: 0.0000433032 New energy: -10088.7417653138 LBFGS step = 0.000043303 Function value and RMS = -10088.7417653138 0.0000314038 after 13 LBFGS steps Proposed step size: 0.0000733267 New energy: -10088.7417652663 LBFGS step = 0.000073327 Function value and RMS = -10088.7417652663 0.0000263273 after 14 LBFGS steps Proposed step size: 0.0000549298 New energy: -10088.7417652188 LBFGS step = 0.000054930 Function value and RMS = -10088.7417652188 0.0000364754 after 15 LBFGS steps Proposed step size: 0.0000691445 New energy: -10088.7417652160 LBFGS step = 0.000069144 Function value and RMS = -10088.7417652160 0.0000292679 after 16 LBFGS steps Proposed step size: 0.0000635690 New energy: -10088.7417652579 LBFGS step = 0.000063569 Function value and RMS = -10088.7417652579 0.0000381333 after 17 LBFGS steps Proposed step size: 0.0000491541 New energy: -10088.7417653250 LBFGS step = 0.000049154 Function value and RMS = -10088.7417653250 0.0000339692 after 18 LBFGS steps Proposed step size: 0.0000099962 New energy: -10088.7417652784 LBFGS step = 0.000009996 Function value and RMS = -10088.7417652784 0.0000252786 after 19 LBFGS steps Proposed step size: 0.0000326160 New energy: -10088.7417652225 LBFGS step = 0.000032616 Function value and RMS = -10088.7417652225 0.0000254698 after 20 LBFGS steps Proposed step size: 0.0000627496 New energy: -10088.7417652523 LBFGS step = 0.000062750 Function value and RMS = -10088.7417652523 0.0000530493 after 21 LBFGS steps Proposed step size: 0.0000393489 New energy: -10088.7417652430 LBFGS step = 0.000039349 Function value and RMS = -10088.7417652430 0.0000276276 after 22 LBFGS steps Proposed step size: 0.0000584554 New energy: -10088.7417653296 LBFGS step = 0.000058455 Function value and RMS = -10088.7417653296 0.0000228270 after 23 LBFGS steps Proposed step size: 0.0000415275 New energy: -10088.7417652737 LBFGS step = 0.000041528 Function value and RMS = -10088.7417652737 0.0000271849 after 24 LBFGS steps Proposed step size: 0.0000858733 New energy: -10088.7417652234 LBFGS step = 0.000085873 Function value and RMS = -10088.7417652234 0.0000637573 after 25 LBFGS steps Proposed step size: 0.0000338997 New energy: -10088.7417652765 LBFGS step = 0.000033900 Function value and RMS = -10088.7417652765 0.0000279792 after 26 LBFGS steps Proposed step size: 0.0000087013 New energy: -10088.7417653175 LBFGS step = 0.000008701 Function value and RMS = -10088.7417653175 0.0000228291 after 27 LBFGS steps Proposed step size: 0.0000286374 New energy: -10088.7417653082 LBFGS step = 0.000028637 Function value and RMS = -10088.7417653082 0.0000297066 after 28 LBFGS steps Proposed step size: 0.0000732203 New energy: -10088.7417652598 LBFGS step = 0.000073220 Function value and RMS = -10088.7417652598 0.0000605102 after 29 LBFGS steps Proposed step size: 0.0000349465 New energy: -10088.7417652570 LBFGS step = 0.000034946 Function value and RMS = -10088.7417652570 0.0000307626 after 30 LBFGS steps Proposed step size: 0.0000611605 New energy: -10088.7417653361 LBFGS step = 0.000061160 Function value and RMS = -10088.7417653361 0.0000235172 after 31 LBFGS steps Proposed step size: 0.0000514049 New energy: -10088.7417653045 LBFGS step = 0.000051405 Function value and RMS = -10088.7417653045 0.0000278096 after 32 LBFGS steps Proposed step size: 0.0000858760 New energy: -10088.7417652979 LBFGS step = 0.000085876 Function value and RMS = -10088.7417652979 0.0000475175 after 33 LBFGS steps Proposed step size: 0.0000887968 New energy: -10088.7417653436 LBFGS step = 0.000088797 Function value and RMS = -10088.7417653436 0.0000325893 after 34 LBFGS steps Proposed step size: 0.0000104960 New energy: -10088.7417653278 LBFGS step = 0.000010496 Function value and RMS = -10088.7417653278 0.0000210928 after 35 LBFGS steps Proposed step size: 0.0000058600 New energy: -10088.7417653259 LBFGS step = 0.000005860 Function value and RMS = -10088.7417653259 0.0000275432 after 36 LBFGS steps Proposed step size: 0.0000406804 New energy: -10088.7417653073 LBFGS step = 0.000040680 Function value and RMS = -10088.7417653073 0.0000452762 after 37 LBFGS steps Proposed step size: 0.0000456400 New energy: -10088.7417653119 LBFGS step = 0.000045640 Function value and RMS = -10088.7417653119 0.0000320066 after 38 LBFGS steps Proposed step size: 0.0001148174 New energy: -10088.7417653408 LBFGS step = 0.000114817 Function value and RMS = -10088.7417653408 0.0000268734 after 39 LBFGS steps Proposed step size: 0.0000750202 New energy: -10088.7417653175 LBFGS step = 0.000075020 Function value and RMS = -10088.7417653175 0.0000406741 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004783330 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000407 Beginning of optimization cycle 148. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77375 -7.79841 -7.74909 -10088.741769185290 -10088.741769223474 -10088.741765317507 Predicted gradient component = 0.0000190921 Function value and RMS = -7.7984058852 0.0002564152 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0166176073 ,factor on device: 0.0166176073 ,G norm: 0.0166176073 Proposed step size: 0.0016617607 D,D2,D3,E+,E-,E = -7.76537 -7.79841 -7.73233 -10088.741769162938 -10088.741769237444 -10088.741765317507 Predicted gradient component = 0.0000372529 New energy: -7.7984050253 LBFGS step = 0.000027614 Function value and RMS = -7.7984050253 0.0014583391 after 1 LBFGS steps Eigenvalue % change = 0.000011028 Proposed step size: 0.000021674 D,D2,D3,E+,E-,E = -7.80448 -7.79841 -7.81056 -10088.741769192740 -10088.741769246757 -10088.741765317507 Predicted gradient component = 0.0000270084 New energy: -7.7984059453 LBFGS step = 0.000021674 Function value and RMS = -7.7984059453 0.0001312992 after 2 LBFGS steps Eigenvalue % change = 0.000011797 Diagonal inverse Hessian elements = 0.0002187853 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798406 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798406 0.000000 0.500000 0.000278 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417653129 0.0000406741 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000278756 New energy: -10088.7417653510 LBFGS step = 0.000027876 Function value and RMS = -10088.7417653510 0.0000302076 after 1 LBFGS steps Proposed step size: 0.0000501734 New energy: -10088.7417653520 LBFGS step = 0.000050173 Function value and RMS = -10088.7417653520 0.0000264771 after 2 LBFGS steps Proposed step size: 0.0000359775 New energy: -10088.7417653268 LBFGS step = 0.000035977 Function value and RMS = -10088.7417653268 0.0000438670 after 3 LBFGS steps Proposed step size: 0.0000165348 New energy: -10088.7417653436 LBFGS step = 0.000016535 Function value and RMS = -10088.7417653436 0.0000293491 after 4 LBFGS steps Proposed step size: 0.0000524703 New energy: -10088.7417653343 LBFGS step = 0.000052470 Function value and RMS = -10088.7417653343 0.0000243382 after 5 LBFGS steps Proposed step size: 0.0000512427 New energy: -10088.7417653957 LBFGS step = 0.000051243 Function value and RMS = -10088.7417653957 0.0000295285 after 6 LBFGS steps Proposed step size: 0.0001173382 New energy: -10088.7417652970 LBFGS step = 0.000117338 Function value and RMS = -10088.7417652970 0.0000474374 after 7 LBFGS steps Proposed step size: 0.0000241994 New energy: -10088.7417653352 LBFGS step = 0.000024199 Function value and RMS = -10088.7417653352 0.0000247674 after 8 LBFGS steps Proposed step size: 0.0000135964 New energy: -10088.7417653641 LBFGS step = 0.000013596 Function value and RMS = -10088.7417653641 0.0000257699 after 9 LBFGS steps Proposed step size: 0.0000301093 New energy: -10088.7417653315 LBFGS step = 0.000030109 Function value and RMS = -10088.7417653315 0.0000291373 after 10 LBFGS steps Proposed step size: 0.0000842127 New energy: -10088.7417653585 LBFGS step = 0.000084213 Function value and RMS = -10088.7417653585 0.0000801500 after 11 LBFGS steps Proposed step size: 0.0000093581 New energy: -10088.7417653315 LBFGS step = 0.000009358 Function value and RMS = -10088.7417653315 0.0000269054 after 12 LBFGS steps Proposed step size: 0.0000199122 New energy: -10088.7417654013 LBFGS step = 0.000019912 Function value and RMS = -10088.7417654013 0.0000195686 after 13 LBFGS steps Proposed step size: 0.0000493642 New energy: -10088.7417653287 LBFGS step = 0.000049364 Function value and RMS = -10088.7417653287 0.0000260289 after 14 LBFGS steps Proposed step size: 0.0000610642 New energy: -10088.7417653529 LBFGS step = 0.000061064 Function value and RMS = -10088.7417653529 0.0000295493 after 15 LBFGS steps Proposed step size: 0.0001599132 New energy: -10088.7417654004 LBFGS step = 0.000159913 Function value and RMS = -10088.7417654004 0.0001052441 after 16 LBFGS steps Proposed step size: 0.0000298881 New energy: -10088.7417653305 LBFGS step = 0.000029888 Function value and RMS = -10088.7417653305 0.0000229595 after 17 LBFGS steps Proposed step size: 0.0000067152 New energy: -10088.7417653743 LBFGS step = 0.000006715 Function value and RMS = -10088.7417653743 0.0000190859 after 18 LBFGS steps Proposed step size: 0.0000227663 New energy: -10088.7417653510 LBFGS step = 0.000022766 Function value and RMS = -10088.7417653510 0.0000258942 after 19 LBFGS steps Proposed step size: 0.0000586216 New energy: -10088.7417653352 LBFGS step = 0.000058622 Function value and RMS = -10088.7417653352 0.0000528928 after 20 LBFGS steps Proposed step size: 0.0000574420 New energy: -10088.7417654172 LBFGS step = 0.000057442 Function value and RMS = -10088.7417654172 0.0000284946 after 21 LBFGS steps Proposed step size: 0.0000658474 New energy: -10088.7417653650 LBFGS step = 0.000065847 Function value and RMS = -10088.7417653650 0.0000223326 after 22 LBFGS steps Proposed step size: 0.0000667248 New energy: -10088.7417654172 LBFGS step = 0.000066725 Function value and RMS = -10088.7417654172 0.0000299406 after 23 LBFGS steps Proposed step size: 0.0000965246 New energy: -10088.7417653613 LBFGS step = 0.000096525 Function value and RMS = -10088.7417653613 0.0000511853 after 24 LBFGS steps Proposed step size: 0.0000204386 New energy: -10088.7417653902 LBFGS step = 0.000020439 Function value and RMS = -10088.7417653902 0.0000276136 after 25 LBFGS steps Proposed step size: 0.0000153798 New energy: -10088.7417654498 LBFGS step = 0.000015380 Function value and RMS = -10088.7417654498 0.0000246825 after 26 LBFGS steps Proposed step size: 0.0000280992 New energy: -10088.7417654339 LBFGS step = 0.000028099 Function value and RMS = -10088.7417654339 0.0000276276 after 27 LBFGS steps Proposed step size: 0.0000947643 New energy: -10088.7417653659 LBFGS step = 0.000094764 Function value and RMS = -10088.7417653659 0.0000643488 after 28 LBFGS steps Proposed step size: 0.0000481128 New energy: -10088.7417654218 LBFGS step = 0.000048113 Function value and RMS = -10088.7417654218 0.0000267602 after 29 LBFGS steps Proposed step size: 0.0000340149 New energy: -10088.7417654162 LBFGS step = 0.000034015 Function value and RMS = -10088.7417654162 0.0000227520 after 30 LBFGS steps Proposed step size: 0.0000605732 New energy: -10088.7417654013 LBFGS step = 0.000060573 Function value and RMS = -10088.7417654013 0.0000283895 after 31 LBFGS steps Proposed step size: 0.0000865100 New energy: -10088.7417654851 LBFGS step = 0.000086510 Function value and RMS = -10088.7417654851 0.0000548421 after 32 LBFGS steps Proposed step size: 0.0000488302 New energy: -10088.7417653995 LBFGS step = 0.000048830 Function value and RMS = -10088.7417653995 0.0000293169 after 33 LBFGS steps Proposed step size: 0.0000366137 New energy: -10088.7417654237 LBFGS step = 0.000036614 Function value and RMS = -10088.7417654237 0.0000226182 after 34 LBFGS steps Proposed step size: 0.0000363307 New energy: -10088.7417654432 LBFGS step = 0.000036331 Function value and RMS = -10088.7417654432 0.0000299576 after 35 LBFGS steps Proposed step size: 0.0000764100 New energy: -10088.7417654106 LBFGS step = 0.000076410 Function value and RMS = -10088.7417654106 0.0000481011 after 36 LBFGS steps Proposed step size: 0.0000358290 New energy: -10088.7417653687 LBFGS step = 0.000035829 Function value and RMS = -10088.7417653687 0.0000272044 after 37 LBFGS steps Proposed step size: 0.0000504866 New energy: -10088.7417653669 LBFGS step = 0.000050487 Function value and RMS = -10088.7417653669 0.0000248666 after 38 LBFGS steps Proposed step size: 0.0000486136 New energy: -10088.7417653799 LBFGS step = 0.000048614 Function value and RMS = -10088.7417653799 0.0000295820 after 39 LBFGS steps Proposed step size: 0.0001114487 New energy: -10088.7417654153 LBFGS step = 0.000111449 Function value and RMS = -10088.7417654153 0.0000577038 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006140266 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000577 Beginning of optimization cycle 149. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78958 -7.79843 -7.78074 -10088.741769317538 -10088.741769302636 -10088.741765415296 Predicted gradient component = -0.0000074506 Function value and RMS = -7.7984279711 0.0001221588 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0079167927 ,factor on device: 0.0079167927 ,G norm: 0.0079167927 Proposed step size: 0.0007916793 D,D2,D3,E+,E-,E = -7.79517 -7.79843 -7.79191 -10088.741769317538 -10088.741769308224 -10088.741765415296 Predicted gradient component = -0.0000046566 New energy: -7.7984280245 LBFGS step = 0.000006268 Function value and RMS = -7.7984280245 0.0001178815 after 1 LBFGS steps Eigenvalue % change = 0.000000684 Diagonal inverse Hessian elements = 0.0004412402 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798428 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798428 0.000000 0.500000 0.000811 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417654190 0.0000577038 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000280638 New energy: -10088.7417654814 LBFGS step = 0.000028064 Function value and RMS = -10088.7417654814 0.0000262854 after 1 LBFGS steps Proposed step size: 0.0000134622 New energy: -10088.7417654507 LBFGS step = 0.000013462 Function value and RMS = -10088.7417654507 0.0000234403 after 2 LBFGS steps Proposed step size: 0.0000309098 New energy: -10088.7417654805 LBFGS step = 0.000030910 Function value and RMS = -10088.7417654805 0.0000274780 after 3 LBFGS steps Proposed step size: 0.0000813508 New energy: -10088.7417654488 LBFGS step = 0.000081351 Function value and RMS = -10088.7417654488 0.0000553066 after 4 LBFGS steps Proposed step size: 0.0000496735 New energy: -10088.7417654498 LBFGS step = 0.000049673 Function value and RMS = -10088.7417654498 0.0000283078 after 5 LBFGS steps Proposed step size: 0.0000492562 New energy: -10088.7417654255 LBFGS step = 0.000049256 Function value and RMS = -10088.7417654255 0.0000231896 after 6 LBFGS steps Proposed step size: 0.0000570487 New energy: -10088.7417654851 LBFGS step = 0.000057049 Function value and RMS = -10088.7417654851 0.0000309125 after 7 LBFGS steps Proposed step size: 0.0000984124 New energy: -10088.7417654274 LBFGS step = 0.000098412 Function value and RMS = -10088.7417654274 0.0000546164 after 8 LBFGS steps Proposed step size: 0.0000456137 New energy: -10088.7417655298 LBFGS step = 0.000045614 Function value and RMS = -10088.7417655298 0.0000311367 after 9 LBFGS steps Proposed step size: 0.0000423032 New energy: -10088.7417654013 LBFGS step = 0.000042303 Function value and RMS = -10088.7417654013 0.0000261582 after 10 LBFGS steps Proposed step size: 0.0000448907 New energy: -10088.7417654591 LBFGS step = 0.000044891 Function value and RMS = -10088.7417654591 0.0000321850 after 11 LBFGS steps Proposed step size: 0.0000995228 New energy: -10088.7417654833 LBFGS step = 0.000099523 Function value and RMS = -10088.7417654833 0.0000533624 after 12 LBFGS steps Proposed step size: 0.0000438003 New energy: -10088.7417654628 LBFGS step = 0.000043800 Function value and RMS = -10088.7417654628 0.0000289314 after 13 LBFGS steps Proposed step size: 0.0000433065 New energy: -10088.7417654460 LBFGS step = 0.000043307 Function value and RMS = -10088.7417654460 0.0000259403 after 14 LBFGS steps Proposed step size: 0.0000509172 New energy: -10088.7417655364 LBFGS step = 0.000050917 Function value and RMS = -10088.7417655364 0.0000300498 after 15 LBFGS steps Proposed step size: 0.0001054704 New energy: -10088.7417654851 LBFGS step = 0.000105470 Function value and RMS = -10088.7417654851 0.0000587850 after 16 LBFGS steps Proposed step size: 0.0000317503 New energy: -10088.7417654758 LBFGS step = 0.000031750 Function value and RMS = -10088.7417654758 0.0000272516 after 17 LBFGS steps Proposed step size: 0.0000231360 New energy: -10088.7417654293 LBFGS step = 0.000023136 Function value and RMS = -10088.7417654293 0.0000237451 after 18 LBFGS steps Proposed step size: 0.0000361924 New energy: -10088.7417654311 LBFGS step = 0.000036192 Function value and RMS = -10088.7417654311 0.0000283060 after 19 LBFGS steps Proposed step size: 0.0000849508 New energy: -10088.7417654619 LBFGS step = 0.000084951 Function value and RMS = -10088.7417654619 0.0000567186 after 20 LBFGS steps Proposed step size: 0.0000545840 New energy: -10088.7417654637 LBFGS step = 0.000054584 Function value and RMS = -10088.7417654637 0.0000286330 after 21 LBFGS steps Proposed step size: 0.0000400912 New energy: -10088.7417654498 LBFGS step = 0.000040091 Function value and RMS = -10088.7417654498 0.0000232333 after 22 LBFGS steps Proposed step size: 0.0000509259 New energy: -10088.7417654730 LBFGS step = 0.000050926 Function value and RMS = -10088.7417654730 0.0000301373 after 23 LBFGS steps Proposed step size: 0.0000830972 New energy: -10088.7417655485 LBFGS step = 0.000083097 Function value and RMS = -10088.7417655485 0.0000559129 after 24 LBFGS steps Proposed step size: 0.0000255643 New energy: -10088.7417654833 LBFGS step = 0.000025564 Function value and RMS = -10088.7417654833 0.0000289805 after 25 LBFGS steps Proposed step size: 0.0000341013 New energy: -10088.7417653948 LBFGS step = 0.000034101 Function value and RMS = -10088.7417653948 0.0000245410 after 26 LBFGS steps Proposed step size: 0.0000366424 New energy: -10088.7417654684 LBFGS step = 0.000036642 Function value and RMS = -10088.7417654684 0.0000278964 after 27 LBFGS steps Proposed step size: 0.0000898361 New energy: -10088.7417655550 LBFGS step = 0.000089836 Function value and RMS = -10088.7417655550 0.0000413663 after 28 LBFGS steps Proposed step size: 0.0001424260 New energy: -10088.7417654740 LBFGS step = 0.000142426 Function value and RMS = -10088.7417654740 0.0000610108 after 29 LBFGS steps Proposed step size: 0.0000176478 New energy: -10088.7417655587 LBFGS step = 0.000017648 Function value and RMS = -10088.7417655587 0.0000231609 after 30 LBFGS steps Proposed step size: 0.0000043627 New energy: -10088.7417655475 LBFGS step = 0.000004363 Function value and RMS = -10088.7417655475 0.0000232040 after 31 LBFGS steps Proposed step size: 0.0000339692 New energy: -10088.7417655783 LBFGS step = 0.000033969 Function value and RMS = -10088.7417655783 0.0000292513 after 32 LBFGS steps Proposed step size: 0.0000903068 New energy: -10088.7417655410 LBFGS step = 0.000090307 Function value and RMS = -10088.7417655410 0.0000601071 after 33 LBFGS steps Proposed step size: 0.0000780744 New energy: -10088.7417655941 LBFGS step = 0.000078074 Function value and RMS = -10088.7417655941 0.0000276237 after 34 LBFGS steps Proposed step size: 0.0000380380 New energy: -10088.7417655755 LBFGS step = 0.000038038 Function value and RMS = -10088.7417655755 0.0000216025 after 35 LBFGS steps Proposed step size: 0.0000594342 New energy: -10088.7417654945 LBFGS step = 0.000059434 Function value and RMS = -10088.7417654945 0.0000306642 after 36 LBFGS steps Proposed step size: 0.0000706078 New energy: -10088.7417655252 LBFGS step = 0.000070608 Function value and RMS = -10088.7417655252 0.0000472716 after 37 LBFGS steps Proposed step size: 0.0000273086 New energy: -10088.7417655615 LBFGS step = 0.000027309 Function value and RMS = -10088.7417655615 0.0000298835 after 38 LBFGS steps Proposed step size: 0.0000420753 New energy: -10088.7417655075 LBFGS step = 0.000042075 Function value and RMS = -10088.7417655075 0.0000233932 after 39 LBFGS steps Proposed step size: 0.0000343764 New energy: -10088.7417655084 LBFGS step = 0.000034376 Function value and RMS = -10088.7417655084 0.0000300964 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007058736 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000301 Beginning of optimization cycle 150. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81938 -7.79834 -7.84043 -10088.741769397631 -10088.741769438609 -10088.741765508428 Predicted gradient component = 0.0000204891 Function value and RMS = -7.7983364718 0.0006929988 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0449114522 ,factor on device: 0.0449114522 ,G norm: 0.0449114522 Proposed step size: 0.0044911452 D,D2,D3,E+,E-,E = -7.83149 -7.79825 -7.86473 -10088.741769423708 -10088.741769424640 -10088.741765508428 Predicted gradient component = 0.0000004657 New energy: -7.7982538157 LBFGS step = 0.000201704 Function value and RMS = -7.7982538157 0.0135377318 after 1 LBFGS steps Eigenvalue % change = 0.001059931 Proposed step size: 0.000191479 D,D2,D3,E+,E-,E = -7.78679 -7.79834 -7.77524 -10088.741769389249 -10088.741769414395 -10088.741765508428 Predicted gradient component = 0.0000125729 New energy: -7.7983367221 LBFGS step = 0.000191479 Function value and RMS = -7.7983367221 0.0000926949 after 2 LBFGS steps Eigenvalue % change = 0.001063130 Proposed step size: 0.000001309 D,D2,D3,E+,E-,E = -7.81287 -7.79834 -7.82739 -10088.741769404151 -10088.741769425571 -10088.741765508428 Predicted gradient component = 0.0000107102 New energy: -7.7983367432 LBFGS step = 0.000001309 Function value and RMS = -7.7983367432 0.0000877976 after 3 LBFGS steps Eigenvalue % change = 0.000000270 Diagonal inverse Hessian elements = 0.0004894010 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.798337 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798337 -0.000000 0.500000 0.000201 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417654619 0.0000300964 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000775321 New energy: -10088.7417656183 LBFGS step = 0.000077532 Function value and RMS = -10088.7417656183 0.0000322057 after 1 LBFGS steps Proposed step size: 0.0000706313 New energy: -10088.7417656165 LBFGS step = 0.000070631 Function value and RMS = -10088.7417656165 0.0000345155 after 2 LBFGS steps Proposed step size: 0.0000587311 New energy: -10088.7417655634 LBFGS step = 0.000058731 Function value and RMS = -10088.7417655634 0.0000281440 after 3 LBFGS steps Proposed step size: 0.0000280175 New energy: -10088.7417655122 LBFGS step = 0.000028018 Function value and RMS = -10088.7417655122 0.0000250684 after 4 LBFGS steps Proposed step size: 0.0000236326 New energy: -10088.7417655000 LBFGS step = 0.000023633 Function value and RMS = -10088.7417655000 0.0000258009 after 5 LBFGS steps Proposed step size: 0.0000684501 New energy: -10088.7417655028 LBFGS step = 0.000068450 Function value and RMS = -10088.7417655028 0.0000562984 after 6 LBFGS steps Proposed step size: 0.0000206841 New energy: -10088.7417655224 LBFGS step = 0.000020684 Function value and RMS = -10088.7417655224 0.0000223672 after 7 LBFGS steps Proposed step size: 0.0000198607 New energy: -10088.7417655457 LBFGS step = 0.000019861 Function value and RMS = -10088.7417655457 0.0000214951 after 8 LBFGS steps Proposed step size: 0.0000453706 New energy: -10088.7417655773 LBFGS step = 0.000045371 Function value and RMS = -10088.7417655773 0.0000263998 after 9 LBFGS steps Proposed step size: 0.0000764488 New energy: -10088.7417655932 LBFGS step = 0.000076449 Function value and RMS = -10088.7417655932 0.0000571129 after 10 LBFGS steps Proposed step size: 0.0000370703 New energy: -10088.7417655680 LBFGS step = 0.000037070 Function value and RMS = -10088.7417655680 0.0000250512 after 11 LBFGS steps Proposed step size: 0.0000205027 New energy: -10088.7417655438 LBFGS step = 0.000020503 Function value and RMS = -10088.7417655438 0.0000192463 after 12 LBFGS steps Proposed step size: 0.0000279407 New energy: -10088.7417655205 LBFGS step = 0.000027941 Function value and RMS = -10088.7417655205 0.0000242955 after 13 LBFGS steps Proposed step size: 0.0000519639 New energy: -10088.7417655941 LBFGS step = 0.000051964 Function value and RMS = -10088.7417655941 0.0000339106 after 14 LBFGS steps Proposed step size: 0.0000860395 New energy: -10088.7417655867 LBFGS step = 0.000086040 Function value and RMS = -10088.7417655867 0.0000373483 after 15 LBFGS steps Proposed step size: 0.0000137858 New energy: -10088.7417655624 LBFGS step = 0.000013786 Function value and RMS = -10088.7417655624 0.0000206387 after 16 LBFGS steps Proposed step size: 0.0000184859 New energy: -10088.7417655680 LBFGS step = 0.000018486 Function value and RMS = -10088.7417655680 0.0000248400 after 17 LBFGS steps Proposed step size: 0.0000339462 New energy: -10088.7417655345 LBFGS step = 0.000033946 Function value and RMS = -10088.7417655345 0.0000305214 after 18 LBFGS steps Proposed step size: 0.0001066719 New energy: -10088.7417655718 LBFGS step = 0.000106672 Function value and RMS = -10088.7417655718 0.0000566638 after 19 LBFGS steps Proposed step size: 0.0000412543 New energy: -10088.7417656323 LBFGS step = 0.000041254 Function value and RMS = -10088.7417656323 0.0000253435 after 20 LBFGS steps Proposed step size: 0.0000233571 New energy: -10088.7417655429 LBFGS step = 0.000023357 Function value and RMS = -10088.7417655429 0.0000224310 after 21 LBFGS steps Proposed step size: 0.0000408541 New energy: -10088.7417656109 LBFGS step = 0.000040854 Function value and RMS = -10088.7417656109 0.0000279022 after 22 LBFGS steps Proposed step size: 0.0000775407 New energy: -10088.7417655606 LBFGS step = 0.000077541 Function value and RMS = -10088.7417655606 0.0000512945 after 23 LBFGS steps Proposed step size: 0.0000396262 New energy: -10088.7417656220 LBFGS step = 0.000039626 Function value and RMS = -10088.7417656220 0.0000281093 after 24 LBFGS steps Proposed step size: 0.0000423440 New energy: -10088.7417656295 LBFGS step = 0.000042344 Function value and RMS = -10088.7417656295 0.0000222822 after 25 LBFGS steps Proposed step size: 0.0000348444 New energy: -10088.7417656295 LBFGS step = 0.000034844 Function value and RMS = -10088.7417656295 0.0000277106 after 26 LBFGS steps Proposed step size: 0.0000809160 New energy: -10088.7417656332 LBFGS step = 0.000080916 Function value and RMS = -10088.7417656332 0.0000480147 after 27 LBFGS steps Proposed step size: 0.0000403756 New energy: -10088.7417656332 LBFGS step = 0.000040376 Function value and RMS = -10088.7417656332 0.0000269211 after 28 LBFGS steps Proposed step size: 0.0000303007 New energy: -10088.7417655587 LBFGS step = 0.000030301 Function value and RMS = -10088.7417655587 0.0000238258 after 29 LBFGS steps Proposed step size: 0.0000421423 New energy: -10088.7417656463 LBFGS step = 0.000042142 Function value and RMS = -10088.7417656463 0.0000282342 after 30 LBFGS steps Proposed step size: 0.0000812404 New energy: -10088.7417655485 LBFGS step = 0.000081240 Function value and RMS = -10088.7417655485 0.0000528910 after 31 LBFGS steps Proposed step size: 0.0000408489 New energy: -10088.7417656081 LBFGS step = 0.000040849 Function value and RMS = -10088.7417656081 0.0000271663 after 32 LBFGS steps Proposed step size: 0.0000282348 New energy: -10088.7417656183 LBFGS step = 0.000028235 Function value and RMS = -10088.7417656183 0.0000212667 after 33 LBFGS steps Proposed step size: 0.0000336962 New energy: -10088.7417656472 LBFGS step = 0.000033696 Function value and RMS = -10088.7417656472 0.0000259078 after 34 LBFGS steps Proposed step size: 0.0000698147 New energy: -10088.7417656574 LBFGS step = 0.000069815 Function value and RMS = -10088.7417656574 0.0000463785 after 35 LBFGS steps Proposed step size: 0.0000551013 New energy: -10088.7417655829 LBFGS step = 0.000055101 Function value and RMS = -10088.7417655829 0.0000301877 after 36 LBFGS steps Proposed step size: 0.0000456001 New energy: -10088.7417656733 LBFGS step = 0.000045600 Function value and RMS = -10088.7417656733 0.0000231042 after 37 LBFGS steps Proposed step size: 0.0000472153 New energy: -10088.7417656500 LBFGS step = 0.000047215 Function value and RMS = -10088.7417656500 0.0000309346 after 38 LBFGS steps Proposed step size: 0.0000530575 New energy: -10088.7417656044 LBFGS step = 0.000053058 Function value and RMS = -10088.7417656044 0.0000347776 after 39 LBFGS steps Proposed step size: 0.0000432013 New energy: -10088.7417656668 LBFGS step = 0.000043201 Function value and RMS = -10088.7417656668 0.0000279127 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009556689 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000279 Beginning of optimization cycle 151. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77282 -7.79834 -7.74730 -10088.741769545712 -10088.741769560613 -10088.741765666753 Predicted gradient component = 0.0000074506 Function value and RMS = -7.7983380372 0.0000892533 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0057842725 ,factor on device: 0.0057842725 ,G norm: 0.0057842725 Proposed step size: 0.0005784272 D,D2,D3,E+,E-,E = -7.79517 -7.79834 -7.79200 -10088.741769536398 -10088.741769592278 -10088.741765666753 Predicted gradient component = 0.0000279397 New energy: -7.7983380432 LBFGS step = 0.000003346 Function value and RMS = -7.7983380432 0.0000857044 after 1 LBFGS steps Eigenvalue % change = 0.000000077 Diagonal inverse Hessian elements = 0.0003381687 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798338 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798338 -0.000000 0.500000 0.000375 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417656360 0.0000279127 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000687702 New energy: -10088.7417656835 LBFGS step = 0.000068770 Function value and RMS = -10088.7417656835 0.0000309085 after 1 LBFGS steps Proposed step size: 0.0000356911 New energy: -10088.7417656761 LBFGS step = 0.000035691 Function value and RMS = -10088.7417656761 0.0000304849 after 2 LBFGS steps Proposed step size: 0.0000230516 New energy: -10088.7417656565 LBFGS step = 0.000023052 Function value and RMS = -10088.7417656565 0.0000250707 after 3 LBFGS steps Proposed step size: 0.0000727498 New energy: -10088.7417656686 LBFGS step = 0.000072750 Function value and RMS = -10088.7417656686 0.0000345766 after 4 LBFGS steps Proposed step size: 0.0000540346 New energy: -10088.7417657590 LBFGS step = 0.000054035 Function value and RMS = -10088.7417657590 0.0000466637 after 5 LBFGS steps Proposed step size: 0.0000010705 New energy: -10088.7417657161 LBFGS step = 0.000001071 Function value and RMS = -10088.7417657161 0.0000252506 after 6 LBFGS steps Proposed step size: 0.0000238695 New energy: -10088.7417656640 LBFGS step = 0.000023869 Function value and RMS = -10088.7417656640 0.0000194199 after 7 LBFGS steps Proposed step size: 0.0000424266 New energy: -10088.7417655839 LBFGS step = 0.000042427 Function value and RMS = -10088.7417655839 0.0000252681 after 8 LBFGS steps Proposed step size: 0.0000754816 New energy: -10088.7417656183 LBFGS step = 0.000075482 Function value and RMS = -10088.7417656183 0.0000421142 after 9 LBFGS steps Proposed step size: 0.0001039150 New energy: -10088.7417656798 LBFGS step = 0.000103915 Function value and RMS = -10088.7417656798 0.0000316850 after 10 LBFGS steps Proposed step size: 0.0000066145 New energy: -10088.7417657105 LBFGS step = 0.000006614 Function value and RMS = -10088.7417657105 0.0000194974 after 11 LBFGS steps Proposed step size: 0.0000208773 New energy: -10088.7417656351 LBFGS step = 0.000020877 Function value and RMS = -10088.7417656351 0.0000253796 after 12 LBFGS steps Proposed step size: 0.0000397972 New energy: -10088.7417656416 LBFGS step = 0.000039797 Function value and RMS = -10088.7417656416 0.0000369476 after 13 LBFGS steps Proposed step size: 0.0000649448 New energy: -10088.7417656882 LBFGS step = 0.000064945 Function value and RMS = -10088.7417656882 0.0000271709 after 14 LBFGS steps Proposed step size: 0.0000792486 New energy: -10088.7417656342 LBFGS step = 0.000079249 Function value and RMS = -10088.7417656342 0.0000327405 after 15 LBFGS steps Proposed step size: 0.0000787927 New energy: -10088.7417656304 LBFGS step = 0.000078793 Function value and RMS = -10088.7417656304 0.0000314895 after 16 LBFGS steps Proposed step size: 0.0000084257 New energy: -10088.7417656276 LBFGS step = 0.000008426 Function value and RMS = -10088.7417656276 0.0000250502 after 17 LBFGS steps Proposed step size: 0.0000336502 New energy: -10088.7417656500 LBFGS step = 0.000033650 Function value and RMS = -10088.7417656500 0.0000274998 after 18 LBFGS steps Proposed step size: 0.0000630655 New energy: -10088.7417656248 LBFGS step = 0.000063065 Function value and RMS = -10088.7417656248 0.0000536624 after 19 LBFGS steps Proposed step size: 0.0000240152 New energy: -10088.7417657441 LBFGS step = 0.000024015 Function value and RMS = -10088.7417657441 0.0000297351 after 20 LBFGS steps Proposed step size: 0.0000618888 New energy: -10088.7417656658 LBFGS step = 0.000061889 Function value and RMS = -10088.7417656658 0.0000238295 after 21 LBFGS steps Proposed step size: 0.0000501227 New energy: -10088.7417656556 LBFGS step = 0.000050123 Function value and RMS = -10088.7417656556 0.0000266954 after 22 LBFGS steps Proposed step size: 0.0000980363 New energy: -10088.7417657273 LBFGS step = 0.000098036 Function value and RMS = -10088.7417657273 0.0000348455 after 23 LBFGS steps Proposed step size: 0.0001787486 New energy: -10088.7417657143 LBFGS step = 0.000178749 Function value and RMS = -10088.7417657143 0.0001022918 after 24 LBFGS steps Proposed step size: 0.0000671626 New energy: -10088.7417657180 LBFGS step = 0.000067163 Function value and RMS = -10088.7417657180 0.0000217496 after 25 LBFGS steps Proposed step size: 0.0000094332 New energy: -10088.7417656928 LBFGS step = 0.000009433 Function value and RMS = -10088.7417656928 0.0000186491 after 26 LBFGS steps Proposed step size: 0.0000188243 New energy: -10088.7417656435 LBFGS step = 0.000018824 Function value and RMS = -10088.7417656435 0.0000243047 after 27 LBFGS steps Proposed step size: 0.0000546357 New energy: -10088.7417657403 LBFGS step = 0.000054636 Function value and RMS = -10088.7417657403 0.0000473225 after 28 LBFGS steps Proposed step size: 0.0000756561 New energy: -10088.7417656602 LBFGS step = 0.000075656 Function value and RMS = -10088.7417656602 0.0000256633 after 29 LBFGS steps Proposed step size: 0.0000675757 New energy: -10088.7417657096 LBFGS step = 0.000067576 Function value and RMS = -10088.7417657096 0.0000210030 after 30 LBFGS steps Proposed step size: 0.0000849722 New energy: -10088.7417657096 LBFGS step = 0.000084972 Function value and RMS = -10088.7417657096 0.0000358796 after 31 LBFGS steps Proposed step size: 0.0000648200 New energy: -10088.7417657366 LBFGS step = 0.000064820 Function value and RMS = -10088.7417657366 0.0000351057 after 32 LBFGS steps Proposed step size: 0.0000226559 New energy: -10088.7417657040 LBFGS step = 0.000022656 Function value and RMS = -10088.7417657040 0.0000272763 after 33 LBFGS steps Proposed step size: 0.0000539374 New energy: -10088.7417657208 LBFGS step = 0.000053937 Function value and RMS = -10088.7417657208 0.0000504516 after 34 LBFGS steps Proposed step size: 0.0000288592 New energy: -10088.7417657645 LBFGS step = 0.000028859 Function value and RMS = -10088.7417657645 0.0000325476 after 35 LBFGS steps Proposed step size: 0.0000172111 New energy: -10088.7417657888 LBFGS step = 0.000017211 Function value and RMS = -10088.7417657888 0.0000261321 after 36 LBFGS steps Proposed step size: 0.0001178032 New energy: -10088.7417657543 LBFGS step = 0.000117803 Function value and RMS = -10088.7417657543 0.0000342997 after 37 LBFGS steps Proposed step size: 0.0000912652 New energy: -10088.7417657189 LBFGS step = 0.000091265 Function value and RMS = -10088.7417657189 0.0000525155 after 38 LBFGS steps Proposed step size: 0.0000014686 New energy: -10088.7417658083 LBFGS step = 0.000001469 Function value and RMS = -10088.7417658083 0.0000290824 after 39 LBFGS steps Proposed step size: 0.0000285285 New energy: -10088.7417657692 LBFGS step = 0.000028528 Function value and RMS = -10088.7417657692 0.0000215900 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005690624 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000216 Beginning of optimization cycle 152. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.76164 -7.79827 -7.72501 -10088.741769663058 -10088.741769636981 -10088.741765769199 Predicted gradient component = -0.0000130385 Function value and RMS = -7.7982698634 0.0000832606 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0053959013 ,factor on device: 0.0053959013 ,G norm: 0.0053959013 Proposed step size: 0.0005395901 D,D2,D3,E+,E-,E = -7.80169 -7.79827 -7.80511 -10088.741769672371 -10088.741769667715 -10088.741765769199 Predicted gradient component = -0.0000023283 New energy: -7.7982698440 LBFGS step = 0.000002912 Function value and RMS = -7.7982698440 0.0000910949 after 1 LBFGS steps Eigenvalue % change = 0.000000248 Diagonal inverse Hessian elements = 0.0002189557 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798270 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798270 -0.000000 0.500000 0.000200 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417657487 0.0000215900 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000393506 New energy: -10088.7417656826 LBFGS step = 0.000039351 Function value and RMS = -10088.7417656826 0.0000270711 after 1 LBFGS steps Proposed step size: 0.0000845610 New energy: -10088.7417657692 LBFGS step = 0.000084561 Function value and RMS = -10088.7417657692 0.0000320717 after 2 LBFGS steps Proposed step size: 0.0002111291 New energy: -10088.7417657338 LBFGS step = 0.000211129 Function value and RMS = -10088.7417657338 0.0001572836 after 3 LBFGS steps Proposed step size: 0.0000768988 New energy: -10088.7417657021 LBFGS step = 0.000076899 Function value and RMS = -10088.7417657021 0.0000229750 after 4 LBFGS steps Proposed step size: 0.0000025057 New energy: -10088.7417657766 LBFGS step = 0.000002506 Function value and RMS = -10088.7417657766 0.0000188188 after 5 LBFGS steps Proposed step size: 0.0000424684 New energy: -10088.7417658316 LBFGS step = 0.000042468 Function value and RMS = -10088.7417658316 0.0000250367 after 6 LBFGS steps Proposed step size: 0.0000714219 New energy: -10088.7417657319 LBFGS step = 0.000071422 Function value and RMS = -10088.7417657319 0.0000485627 after 7 LBFGS steps Proposed step size: 0.0000648587 New energy: -10088.7417657012 LBFGS step = 0.000064859 Function value and RMS = -10088.7417657012 0.0000290059 after 8 LBFGS steps Proposed step size: 0.0000719185 New energy: -10088.7417657357 LBFGS step = 0.000071918 Function value and RMS = -10088.7417657357 0.0000224188 after 9 LBFGS steps Proposed step size: 0.0000682294 New energy: -10088.7417658474 LBFGS step = 0.000068229 Function value and RMS = -10088.7417658474 0.0000345934 after 10 LBFGS steps Proposed step size: 0.0000516390 New energy: -10088.7417657543 LBFGS step = 0.000051639 Function value and RMS = -10088.7417657543 0.0000281637 after 11 LBFGS steps Proposed step size: 0.0000535417 New energy: -10088.7417657739 LBFGS step = 0.000053542 Function value and RMS = -10088.7417657739 0.0000258023 after 12 LBFGS steps Proposed step size: 0.0000810405 New energy: -10088.7417658251 LBFGS step = 0.000081040 Function value and RMS = -10088.7417658251 0.0000569270 after 13 LBFGS steps Proposed step size: 0.0000159579 New energy: -10088.7417658046 LBFGS step = 0.000015958 Function value and RMS = -10088.7417658046 0.0000251589 after 14 LBFGS steps Proposed step size: 0.0000153576 New energy: -10088.7417657729 LBFGS step = 0.000015358 Function value and RMS = -10088.7417657729 0.0000228530 after 15 LBFGS steps Proposed step size: 0.0000508872 New energy: -10088.7417657617 LBFGS step = 0.000050887 Function value and RMS = -10088.7417657617 0.0000274601 after 16 LBFGS steps Proposed step size: 0.0000769093 New energy: -10088.7417658037 LBFGS step = 0.000076909 Function value and RMS = -10088.7417658037 0.0000352466 after 17 LBFGS steps Proposed step size: 0.0001552918 New energy: -10088.7417657515 LBFGS step = 0.000155292 Function value and RMS = -10088.7417657515 0.0000524176 after 18 LBFGS steps Proposed step size: 0.0000041540 New energy: -10088.7417657701 LBFGS step = 0.000004154 Function value and RMS = -10088.7417657701 0.0000211405 after 19 LBFGS steps Proposed step size: 0.0000022075 New energy: -10088.7417657748 LBFGS step = 0.000002208 Function value and RMS = -10088.7417657748 0.0000224091 after 20 LBFGS steps Proposed step size: 0.0000261939 New energy: -10088.7417657953 LBFGS step = 0.000026194 Function value and RMS = -10088.7417657953 0.0000265573 after 21 LBFGS steps Proposed step size: 0.0000849395 New energy: -10088.7417658269 LBFGS step = 0.000084939 Function value and RMS = -10088.7417658269 0.0000713493 after 22 LBFGS steps Proposed step size: 0.0000337243 New energy: -10088.7417658279 LBFGS step = 0.000033724 Function value and RMS = -10088.7417658279 0.0000254499 after 23 LBFGS steps Proposed step size: 0.0000308537 New energy: -10088.7417657869 LBFGS step = 0.000030854 Function value and RMS = -10088.7417657869 0.0000196736 after 24 LBFGS steps Proposed step size: 0.0000552095 New energy: -10088.7417657841 LBFGS step = 0.000055209 Function value and RMS = -10088.7417657841 0.0000256191 after 25 LBFGS steps Proposed step size: 0.0000746454 New energy: -10088.7417658092 LBFGS step = 0.000074645 Function value and RMS = -10088.7417658092 0.0000386961 after 26 LBFGS steps Proposed step size: 0.0000993279 New energy: -10088.7417658074 LBFGS step = 0.000099328 Function value and RMS = -10088.7417658074 0.0000323123 after 27 LBFGS steps Proposed step size: 0.0000126318 New energy: -10088.7417657869 LBFGS step = 0.000012632 Function value and RMS = -10088.7417657869 0.0000210078 after 28 LBFGS steps Proposed step size: 0.0000118133 New energy: -10088.7417658269 LBFGS step = 0.000011813 Function value and RMS = -10088.7417658269 0.0000270198 after 29 LBFGS steps Proposed step size: 0.0000280798 New energy: -10088.7417658102 LBFGS step = 0.000028080 Function value and RMS = -10088.7417658102 0.0000347661 after 30 LBFGS steps Proposed step size: 0.0000507305 New energy: -10088.7417658204 LBFGS step = 0.000050730 Function value and RMS = -10088.7417658204 0.0000282228 after 31 LBFGS steps Proposed step size: 0.0001251313 New energy: -10088.7417657394 LBFGS step = 0.000125131 Function value and RMS = -10088.7417657394 0.0000569737 after 32 LBFGS steps Proposed step size: 0.0000516624 New energy: -10088.7417658428 LBFGS step = 0.000051662 Function value and RMS = -10088.7417658428 0.0000259837 after 33 LBFGS steps Proposed step size: 0.0000073482 New energy: -10088.7417658474 LBFGS step = 0.000007348 Function value and RMS = -10088.7417658474 0.0000237013 after 34 LBFGS steps Proposed step size: 0.0000552231 New energy: -10088.7417658595 LBFGS step = 0.000055223 Function value and RMS = -10088.7417658595 0.0000373792 after 35 LBFGS steps Proposed step size: 0.0000844914 New energy: -10088.7417657869 LBFGS step = 0.000084491 Function value and RMS = -10088.7417657869 0.0000633215 after 36 LBFGS steps Proposed step size: 0.0000071060 New energy: -10088.7417658381 LBFGS step = 0.000007106 Function value and RMS = -10088.7417658381 0.0000258929 after 37 LBFGS steps Proposed step size: 0.0000213658 New energy: -10088.7417658446 LBFGS step = 0.000021366 Function value and RMS = -10088.7417658446 0.0000198192 after 38 LBFGS steps Proposed step size: 0.0000525394 New energy: -10088.7417658335 LBFGS step = 0.000052539 Function value and RMS = -10088.7417658335 0.0000266934 after 39 LBFGS steps Proposed step size: 0.0000742777 New energy: -10088.7417657934 LBFGS step = 0.000074278 Function value and RMS = -10088.7417657934 0.0000292416 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0026303870 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000292 Beginning of optimization cycle 153. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.92183 -7.79820 -8.04546 -10088.741769768298 -10088.741769740358 -10088.741765793413 Predicted gradient component = -0.0000139698 Function value and RMS = -7.7981974008 0.0003863786 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0250401984 ,factor on device: 0.0250401984 ,G norm: 0.0250401984 Proposed step size: 0.0025040198 D,D2,D3,E+,E-,E = -7.90320 -7.79819 -8.00822 -10088.741769745015 -10088.741769745015 -10088.741765793413 Predicted gradient component = 0.0000000000 New energy: -7.7981901625 LBFGS step = 0.000062701 Function value and RMS = -7.7981901625 0.0040467955 after 1 LBFGS steps Eigenvalue % change = 0.000092820 Proposed step size: 0.000056858 D,D2,D3,E+,E-,E = -7.91624 -7.79820 -8.03429 -10088.741769759916 -10088.741769743152 -10088.741765793413 Predicted gradient component = -0.0000083819 New energy: -7.7981974918 LBFGS step = 0.000056858 Function value and RMS = -7.7981974918 0.0000709923 after 2 LBFGS steps Eigenvalue % change = 0.000093986 Diagonal inverse Hessian elements = 0.0002132218 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798197 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798197 -0.000000 0.500000 0.000298 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417657981 0.0000292416 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001849021 New energy: -10088.7417657953 LBFGS step = 0.000184902 Function value and RMS = -10088.7417657953 0.0001414932 after 1 LBFGS steps Proposed step size: 0.0000543748 New energy: -10088.7417658549 LBFGS step = 0.000054375 Function value and RMS = -10088.7417658549 0.0000238568 after 2 LBFGS steps Proposed step size: 0.0000013673 New energy: -10088.7417659145 LBFGS step = 0.000001367 Function value and RMS = -10088.7417659145 0.0000181423 after 3 LBFGS steps Proposed step size: 0.0000349957 New energy: -10088.7417658269 LBFGS step = 0.000034996 Function value and RMS = -10088.7417658269 0.0000240394 after 4 LBFGS steps Proposed step size: 0.0000537428 New energy: -10088.7417658614 LBFGS step = 0.000053743 Function value and RMS = -10088.7417658614 0.0000274337 after 5 LBFGS steps Proposed step size: 0.0001918953 New energy: -10088.7417658679 LBFGS step = 0.000191895 Function value and RMS = -10088.7417658679 0.0001217253 after 6 LBFGS steps Proposed step size: 0.0000457445 New energy: -10088.7417658707 LBFGS step = 0.000045744 Function value and RMS = -10088.7417658707 0.0000215695 after 7 LBFGS steps Proposed step size: 0.0000041066 New energy: -10088.7417658810 LBFGS step = 0.000004107 Function value and RMS = -10088.7417658810 0.0000178194 after 8 LBFGS steps Proposed step size: 0.0000443860 New energy: -10088.7417658363 LBFGS step = 0.000044386 Function value and RMS = -10088.7417658363 0.0000243910 after 9 LBFGS steps Proposed step size: 0.0000626311 New energy: -10088.7417658204 LBFGS step = 0.000062631 Function value and RMS = -10088.7417658204 0.0000581557 after 10 LBFGS steps Proposed step size: 0.0000362525 New energy: -10088.7417659461 LBFGS step = 0.000036253 Function value and RMS = -10088.7417659461 0.0000277954 after 11 LBFGS steps Proposed step size: 0.0000444629 New energy: -10088.7417658968 LBFGS step = 0.000044463 Function value and RMS = -10088.7417658968 0.0000211624 after 12 LBFGS steps Proposed step size: 0.0000436039 New energy: -10088.7417658940 LBFGS step = 0.000043604 Function value and RMS = -10088.7417658940 0.0000254817 after 13 LBFGS steps Proposed step size: 0.0000797176 New energy: -10088.7417659312 LBFGS step = 0.000079718 Function value and RMS = -10088.7417659312 0.0000380079 after 14 LBFGS steps Proposed step size: 0.0001177644 New energy: -10088.7417658689 LBFGS step = 0.000117764 Function value and RMS = -10088.7417658689 0.0000487041 after 15 LBFGS steps Proposed step size: 0.0000167287 New energy: -10088.7417658744 LBFGS step = 0.000016729 Function value and RMS = -10088.7417658744 0.0000203023 after 16 LBFGS steps Proposed step size: 0.0000044149 New energy: -10088.7417659359 LBFGS step = 0.000004415 Function value and RMS = -10088.7417659359 0.0000219670 after 17 LBFGS steps Proposed step size: 0.0000232316 New energy: -10088.7417659136 LBFGS step = 0.000023232 Function value and RMS = -10088.7417659136 0.0000268372 after 18 LBFGS steps Proposed step size: 0.0000848817 New energy: -10088.7417658782 LBFGS step = 0.000084882 Function value and RMS = -10088.7417658782 0.0000654475 after 19 LBFGS steps Proposed step size: 0.0000535625 New energy: -10088.7417658810 LBFGS step = 0.000053563 Function value and RMS = -10088.7417658810 0.0000244544 after 20 LBFGS steps Proposed step size: 0.0000341599 New energy: -10088.7417658251 LBFGS step = 0.000034160 Function value and RMS = -10088.7417658251 0.0000192844 after 21 LBFGS steps Proposed step size: 0.0000554788 New energy: -10088.7417659778 LBFGS step = 0.000055479 Function value and RMS = -10088.7417659778 0.0000249784 after 22 LBFGS steps Proposed step size: 0.0000587444 New energy: -10088.7417658726 LBFGS step = 0.000058744 Function value and RMS = -10088.7417658726 0.0000318196 after 23 LBFGS steps Proposed step size: 0.0001056044 New energy: -10088.7417659592 LBFGS step = 0.000105604 Function value and RMS = -10088.7417659592 0.0000464120 after 24 LBFGS steps Proposed step size: 0.0000112487 New energy: -10088.7417658931 LBFGS step = 0.000011249 Function value and RMS = -10088.7417658931 0.0000205692 after 25 LBFGS steps Proposed step size: 0.0000110465 New energy: -10088.7417658838 LBFGS step = 0.000011046 Function value and RMS = -10088.7417658838 0.0000230515 after 26 LBFGS steps Proposed step size: 0.0000179821 New energy: -10088.7417659285 LBFGS step = 0.000017982 Function value and RMS = -10088.7417659285 0.0000280425 after 27 LBFGS steps Proposed step size: 0.0000811433 New energy: -10088.7417659285 LBFGS step = 0.000081143 Function value and RMS = -10088.7417659285 0.0000671100 after 28 LBFGS steps Proposed step size: 0.0000458328 New energy: -10088.7417658716 LBFGS step = 0.000045833 Function value and RMS = -10088.7417658716 0.0000252709 after 29 LBFGS steps Proposed step size: 0.0000429096 New energy: -10088.7417659089 LBFGS step = 0.000042910 Function value and RMS = -10088.7417659089 0.0000192800 after 30 LBFGS steps Proposed step size: 0.0000592073 New energy: -10088.7417658726 LBFGS step = 0.000059207 Function value and RMS = -10088.7417658726 0.0000250121 after 31 LBFGS steps Proposed step size: 0.0000614082 New energy: -10088.7417658893 LBFGS step = 0.000061408 Function value and RMS = -10088.7417658893 0.0000296621 after 32 LBFGS steps Proposed step size: 0.0001257936 New energy: -10088.7417659760 LBFGS step = 0.000125794 Function value and RMS = -10088.7417659760 0.0000811852 after 33 LBFGS steps Proposed step size: 0.0000333145 New energy: -10088.7417659489 LBFGS step = 0.000033315 Function value and RMS = -10088.7417659489 0.0000218082 after 34 LBFGS steps Proposed step size: 0.0000180143 New energy: -10088.7417658735 LBFGS step = 0.000018014 Function value and RMS = -10088.7417658735 0.0000183735 after 35 LBFGS steps Proposed step size: 0.0000055790 New energy: -10088.7417659098 LBFGS step = 0.000005579 Function value and RMS = -10088.7417659098 0.0000250588 after 36 LBFGS steps Proposed step size: 0.0000434221 New energy: -10088.7417659443 LBFGS step = 0.000043422 Function value and RMS = -10088.7417659443 0.0000317747 after 37 LBFGS steps Proposed step size: 0.0001182740 New energy: -10088.7417659434 LBFGS step = 0.000118274 Function value and RMS = -10088.7417659434 0.0000560796 after 38 LBFGS steps Proposed step size: 0.0000198269 New energy: -10088.7417659480 LBFGS step = 0.000019827 Function value and RMS = -10088.7417659480 0.0000195451 after 39 LBFGS steps Proposed step size: 0.0000269961 New energy: -10088.7417659154 LBFGS step = 0.000026996 Function value and RMS = -10088.7417659154 0.0000198293 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006651506 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000198 Beginning of optimization cycle 154. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.75326 -7.79816 -7.70836 -10088.741769794375 -10088.741769789718 -10088.741765915416 Predicted gradient component = -0.0000023283 Function value and RMS = -7.7981615371 0.0000732467 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0047469286 ,factor on device: 0.0047469286 ,G norm: 0.0047469286 Proposed step size: 0.0004746929 D,D2,D3,E+,E-,E = -7.72066 -7.79816 -7.64317 -10088.741769793443 -10088.741769758053 -10088.741765915416 Predicted gradient component = -0.0000176951 New energy: -7.7981615413 LBFGS step = 0.000002253 Function value and RMS = -7.7981615413 0.0000728281 after 1 LBFGS steps Eigenvalue % change = 0.000000053 Diagonal inverse Hessian elements = 0.0002415097 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798162 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798162 -0.000000 0.500000 0.000394 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417658931 0.0000198293 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000422852 New energy: -10088.7417659443 LBFGS step = 0.000042285 Function value and RMS = -10088.7417659443 0.0000257911 after 1 LBFGS steps Proposed step size: 0.0000664982 New energy: -10088.7417659014 LBFGS step = 0.000066498 Function value and RMS = -10088.7417659014 0.0000415715 after 2 LBFGS steps Proposed step size: 0.0000734043 New energy: -10088.7417659778 LBFGS step = 0.000073404 Function value and RMS = -10088.7417659778 0.0000297352 after 3 LBFGS steps Proposed step size: 0.0000053799 New energy: -10088.7417659611 LBFGS step = 0.000005380 Function value and RMS = -10088.7417659611 0.0000197956 after 4 LBFGS steps Proposed step size: 0.0000129094 New energy: -10088.7417659229 LBFGS step = 0.000012909 Function value and RMS = -10088.7417659229 0.0000281844 after 5 LBFGS steps Proposed step size: 0.0000381002 New energy: -10088.7417659396 LBFGS step = 0.000038100 Function value and RMS = -10088.7417659396 0.0000375423 after 6 LBFGS steps Proposed step size: 0.0000401185 New energy: -10088.7417659303 LBFGS step = 0.000040118 Function value and RMS = -10088.7417659303 0.0000278006 after 7 LBFGS steps Proposed step size: 0.0001172230 New energy: -10088.7417660020 LBFGS step = 0.000117223 Function value and RMS = -10088.7417660020 0.0000312860 after 8 LBFGS steps Proposed step size: 0.0000592637 New energy: -10088.7417659517 LBFGS step = 0.000059264 Function value and RMS = -10088.7417659517 0.0000391904 after 9 LBFGS steps Proposed step size: 0.0000026533 New energy: -10088.7417659359 LBFGS step = 0.000002653 Function value and RMS = -10088.7417659359 0.0000270725 after 10 LBFGS steps Proposed step size: 0.0000324191 New energy: -10088.7417659052 LBFGS step = 0.000032419 Function value and RMS = -10088.7417659052 0.0000208048 after 11 LBFGS steps Proposed step size: 0.0000285240 New energy: -10088.7417659545 LBFGS step = 0.000028524 Function value and RMS = -10088.7417659545 0.0000226875 after 12 LBFGS steps Proposed step size: 0.0001528485 New energy: -10088.7417659741 LBFGS step = 0.000152849 Function value and RMS = -10088.7417659741 0.0000943351 after 13 LBFGS steps Proposed step size: 0.0000187563 New energy: -10088.7417659815 LBFGS step = 0.000018756 Function value and RMS = -10088.7417659815 0.0000232091 after 14 LBFGS steps Proposed step size: 0.0000057894 New energy: -10088.7417659350 LBFGS step = 0.000005789 Function value and RMS = -10088.7417659350 0.0000164632 after 15 LBFGS steps Proposed step size: 0.0000402561 New energy: -10088.7417659089 LBFGS step = 0.000040256 Function value and RMS = -10088.7417659089 0.0000213028 after 16 LBFGS steps Proposed step size: 0.0000468135 New energy: -10088.7417659005 LBFGS step = 0.000046813 Function value and RMS = -10088.7417659005 0.0000248990 after 17 LBFGS steps Proposed step size: 0.0001535299 New energy: -10088.7417659806 LBFGS step = 0.000153530 Function value and RMS = -10088.7417659806 0.0000999747 after 18 LBFGS steps Proposed step size: 0.0000308582 New energy: -10088.7417660030 LBFGS step = 0.000030858 Function value and RMS = -10088.7417660030 0.0000196199 after 19 LBFGS steps Proposed step size: 0.0000029781 New energy: -10088.7417660113 LBFGS step = 0.000002978 Function value and RMS = -10088.7417660113 0.0000158957 after 20 LBFGS steps Proposed step size: 0.0000236650 New energy: -10088.7417660207 LBFGS step = 0.000023665 Function value and RMS = -10088.7417660207 0.0000203731 after 21 LBFGS steps Proposed step size: 0.0000461443 New energy: -10088.7417659089 LBFGS step = 0.000046144 Function value and RMS = -10088.7417659089 0.0000295895 after 22 LBFGS steps Proposed step size: 0.0000916175 New energy: -10088.7417660290 LBFGS step = 0.000091617 Function value and RMS = -10088.7417660290 0.0000417162 after 23 LBFGS steps Proposed step size: 0.0000080294 New energy: -10088.7417658847 LBFGS step = 0.000008029 Function value and RMS = -10088.7417658847 0.0000183356 after 24 LBFGS steps Proposed step size: 0.0000155228 New energy: -10088.7417660095 LBFGS step = 0.000015523 Function value and RMS = -10088.7417660095 0.0000199760 after 25 LBFGS steps Proposed step size: 0.0000274540 New energy: -10088.7417659434 LBFGS step = 0.000027454 Function value and RMS = -10088.7417659434 0.0000245607 after 26 LBFGS steps Proposed step size: 0.0000728069 New energy: -10088.7417659955 LBFGS step = 0.000072807 Function value and RMS = -10088.7417659955 0.0000605911 after 27 LBFGS steps Proposed step size: 0.0000222539 New energy: -10088.7417659648 LBFGS step = 0.000022254 Function value and RMS = -10088.7417659648 0.0000210253 after 28 LBFGS steps Proposed step size: 0.0000121821 New energy: -10088.7417660188 LBFGS step = 0.000012182 Function value and RMS = -10088.7417660188 0.0000158565 after 29 LBFGS steps Proposed step size: 0.0000270372 New energy: -10088.7417660244 LBFGS step = 0.000027037 Function value and RMS = -10088.7417660244 0.0000204137 after 30 LBFGS steps Proposed step size: 0.0000437701 New energy: -10088.7417660141 LBFGS step = 0.000043770 Function value and RMS = -10088.7417660141 0.0000250053 after 31 LBFGS steps Proposed step size: 0.0000978230 New energy: -10088.7417659974 LBFGS step = 0.000097823 Function value and RMS = -10088.7417659974 0.0000584510 after 32 LBFGS steps Proposed step size: 0.0000068402 New energy: -10088.7417660262 LBFGS step = 0.000006840 Function value and RMS = -10088.7417660262 0.0000177478 after 33 LBFGS steps Proposed step size: 0.0000018948 New energy: -10088.7417660225 LBFGS step = 0.000001895 Function value and RMS = -10088.7417660225 0.0000158871 after 34 LBFGS steps Proposed step size: 0.0000202463 New energy: -10088.7417659536 LBFGS step = 0.000020246 Function value and RMS = -10088.7417659536 0.0000211780 after 35 LBFGS steps Proposed step size: 0.0000465051 New energy: -10088.7417660011 LBFGS step = 0.000046505 Function value and RMS = -10088.7417660011 0.0000270602 after 36 LBFGS steps Proposed step size: 0.0001029924 New energy: -10088.7417659815 LBFGS step = 0.000102992 Function value and RMS = -10088.7417659815 0.0000532188 after 37 LBFGS steps Proposed step size: 0.0000033956 New energy: -10088.7417660095 LBFGS step = 0.000003396 Function value and RMS = -10088.7417660095 0.0000169990 after 38 LBFGS steps Proposed step size: 0.0000083694 New energy: -10088.7417660318 LBFGS step = 0.000008369 Function value and RMS = -10088.7417660318 0.0000159872 after 39 LBFGS steps Proposed step size: 0.0000276079 New energy: -10088.7417659825 LBFGS step = 0.000027608 Function value and RMS = -10088.7417659825 0.0000211340 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0014036315 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000211 Beginning of optimization cycle 155. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.88271 -7.79811 -7.96732 -10088.741769917309 -10088.741769930348 -10088.741765982471 Predicted gradient component = 0.0000065193 Function value and RMS = -7.7981071950 0.0002349819 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0152285686 ,factor on device: 0.0152285686 ,G norm: 0.0152285686 Proposed step size: 0.0015228569 D,D2,D3,E+,E-,E = -7.89948 -7.79811 -8.00085 -10088.741769928485 -10088.741769935936 -10088.741765982471 Predicted gradient component = 0.0000037253 New energy: -7.7981063797 LBFGS step = 0.000023191 Function value and RMS = -7.7981063797 0.0013841133 after 1 LBFGS steps Eigenvalue % change = 0.000010456 Proposed step size: 0.000019426 D,D2,D3,E+,E-,E = -7.86223 -7.79811 -7.92634 -10088.741769889370 -10088.741769937798 -10088.741765982471 Predicted gradient component = 0.0000242144 New energy: -7.7981072079 LBFGS step = 0.000019426 Function value and RMS = -7.7981072079 0.0000609436 after 2 LBFGS steps Eigenvalue % change = 0.000010621 Diagonal inverse Hessian elements = 0.0002129866 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798107 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798107 -0.000000 0.500000 0.000106 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417659946 0.0000211340 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000526670 New energy: -10088.7417660281 LBFGS step = 0.000052667 Function value and RMS = -10088.7417660281 0.0000294583 after 1 LBFGS steps Proposed step size: 0.0000940054 New energy: -10088.7417660300 LBFGS step = 0.000094005 Function value and RMS = -10088.7417660300 0.0000381207 after 2 LBFGS steps Proposed step size: 0.0000033260 New energy: -10088.7417660095 LBFGS step = 0.000003326 Function value and RMS = -10088.7417660095 0.0000163338 after 3 LBFGS steps Proposed step size: 0.0000059279 New energy: -10088.7417660346 LBFGS step = 0.000005928 Function value and RMS = -10088.7417660346 0.0000186887 after 4 LBFGS steps Proposed step size: 0.0000224198 New energy: -10088.7417660188 LBFGS step = 0.000022420 Function value and RMS = -10088.7417660188 0.0000231690 after 5 LBFGS steps Proposed step size: 0.0000667087 New energy: -10088.7417660626 LBFGS step = 0.000066709 Function value and RMS = -10088.7417660626 0.0000430486 after 6 LBFGS steps Proposed step size: 0.0000655547 New energy: -10088.7417660346 LBFGS step = 0.000065555 Function value and RMS = -10088.7417660346 0.0000205984 after 7 LBFGS steps Proposed step size: 0.0000197899 New energy: -10088.7417660048 LBFGS step = 0.000019790 Function value and RMS = -10088.7417660048 0.0000155028 after 8 LBFGS steps Proposed step size: 0.0000370166 New energy: -10088.7417659806 LBFGS step = 0.000037017 Function value and RMS = -10088.7417659806 0.0000225734 after 9 LBFGS steps Proposed step size: 0.0000429547 New energy: -10088.7417659843 LBFGS step = 0.000042955 Function value and RMS = -10088.7417659843 0.0000329504 after 10 LBFGS steps Proposed step size: 0.0000219741 New energy: -10088.7417659871 LBFGS step = 0.000021974 Function value and RMS = -10088.7417659871 0.0000230802 after 11 LBFGS steps Proposed step size: 0.0000478667 New energy: -10088.7417660356 LBFGS step = 0.000047867 Function value and RMS = -10088.7417660356 0.0000182283 after 12 LBFGS steps Proposed step size: 0.0000300878 New energy: -10088.7417660737 LBFGS step = 0.000030088 Function value and RMS = -10088.7417660737 0.0000275365 after 13 LBFGS steps Proposed step size: 0.0000245737 New energy: -10088.7417660207 LBFGS step = 0.000024574 Function value and RMS = -10088.7417660207 0.0000226812 after 14 LBFGS steps Proposed step size: 0.0000662619 New energy: -10088.7417660393 LBFGS step = 0.000066262 Function value and RMS = -10088.7417660393 0.0000215463 after 15 LBFGS steps Proposed step size: 0.0000640699 New energy: -10088.7417660216 LBFGS step = 0.000064070 Function value and RMS = -10088.7417660216 0.0000467319 after 16 LBFGS steps Proposed step size: 0.0000046628 New energy: -10088.7417660104 LBFGS step = 0.000004663 Function value and RMS = -10088.7417660104 0.0000207910 after 17 LBFGS steps Proposed step size: 0.0000090681 New energy: -10088.7417659899 LBFGS step = 0.000009068 Function value and RMS = -10088.7417659899 0.0000167592 after 18 LBFGS steps Proposed step size: 0.0000322940 New energy: -10088.7417659545 LBFGS step = 0.000032294 Function value and RMS = -10088.7417659545 0.0000216773 after 19 LBFGS steps Proposed step size: 0.0000508084 New energy: -10088.7417660197 LBFGS step = 0.000050808 Function value and RMS = -10088.7417660197 0.0000224855 after 20 LBFGS steps Proposed step size: 0.0001264134 New energy: -10088.7417659471 LBFGS step = 0.000126413 Function value and RMS = -10088.7417659471 0.0000994295 after 21 LBFGS steps Proposed step size: 0.0000259826 New energy: -10088.7417659843 LBFGS step = 0.000025983 Function value and RMS = -10088.7417659843 0.0000182986 after 22 LBFGS steps Proposed step size: 0.0000031889 New energy: -10088.7417660784 LBFGS step = 0.000003189 Function value and RMS = -10088.7417660784 0.0000137032 after 23 LBFGS steps Proposed step size: 0.0000306959 New energy: -10088.7417660616 LBFGS step = 0.000030696 Function value and RMS = -10088.7417660616 0.0000177109 after 24 LBFGS steps Proposed step size: 0.0000368366 New energy: -10088.7417660048 LBFGS step = 0.000036837 Function value and RMS = -10088.7417660048 0.0000213555 after 25 LBFGS steps Proposed step size: 0.0001100739 New energy: -10088.7417660411 LBFGS step = 0.000110074 Function value and RMS = -10088.7417660411 0.0000552238 after 26 LBFGS steps Proposed step size: 0.0000189307 New energy: -10088.7417660849 LBFGS step = 0.000018931 Function value and RMS = -10088.7417660849 0.0000145852 after 27 LBFGS steps Proposed step size: 0.0000025061 New energy: -10088.7417659760 LBFGS step = 0.000002506 Function value and RMS = -10088.7417659760 0.0000141039 after 28 LBFGS steps Proposed step size: 0.0000201795 New energy: -10088.7417659899 LBFGS step = 0.000020180 Function value and RMS = -10088.7417659899 0.0000190267 after 29 LBFGS steps Proposed step size: 0.0000564160 New energy: -10088.7417660700 LBFGS step = 0.000056416 Function value and RMS = -10088.7417660700 0.0000565381 after 30 LBFGS steps Proposed step size: 0.0000113817 New energy: -10088.7417660374 LBFGS step = 0.000011382 Function value and RMS = -10088.7417660374 0.0000173700 after 31 LBFGS steps Proposed step size: 0.0000182274 New energy: -10088.7417660523 LBFGS step = 0.000018227 Function value and RMS = -10088.7417660523 0.0000126541 after 32 LBFGS steps Proposed step size: 0.0000342076 New energy: -10088.7417660691 LBFGS step = 0.000034208 Function value and RMS = -10088.7417660691 0.0000158682 after 33 LBFGS steps Proposed step size: 0.0000408962 New energy: -10088.7417660141 LBFGS step = 0.000040896 Function value and RMS = -10088.7417660141 0.0000184646 after 34 LBFGS steps Proposed step size: 0.0000864633 New energy: -10088.7417660495 LBFGS step = 0.000086463 Function value and RMS = -10088.7417660495 0.0000735708 after 35 LBFGS steps Proposed step size: 0.0000152993 New energy: -10088.7417660160 LBFGS step = 0.000015299 Function value and RMS = -10088.7417660160 0.0000158932 after 36 LBFGS steps Proposed step size: 0.0000065812 New energy: -10088.7417661296 LBFGS step = 0.000006581 Function value and RMS = -10088.7417661296 0.0000118401 after 37 LBFGS steps Proposed step size: 0.0000070188 New energy: -10088.7417660551 LBFGS step = 0.000007019 Function value and RMS = -10088.7417660551 0.0000154782 after 38 LBFGS steps Proposed step size: 0.0000271595 New energy: -10088.7417660495 LBFGS step = 0.000027159 Function value and RMS = -10088.7417660495 0.0000199573 after 39 LBFGS steps Proposed step size: 0.0000820811 New energy: -10088.7417660644 LBFGS step = 0.000082081 Function value and RMS = -10088.7417660644 0.0000485684 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005678514 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000486 Beginning of optimization cycle 156. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78865 -7.79811 -7.77919 -10088.741770008579 -10088.741769908927 -10088.741766064428 Predicted gradient component = -0.0000498258 Function value and RMS = -7.7981138561 0.0001376463 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0089204971 ,factor on device: 0.0089204971 ,G norm: 0.0089204971 Proposed step size: 0.0008920497 D,D2,D3,E+,E-,E = -7.78586 -7.79811 -7.77360 -10088.741769997403 -10088.741769917309 -10088.741766064428 Predicted gradient component = -0.0000400469 New energy: -7.7981137908 LBFGS step = 0.000007958 Function value and RMS = -7.7981137908 0.0003936029 after 1 LBFGS steps Eigenvalue % change = 0.000000837 Proposed step size: 0.000005266 D,D2,D3,E+,E-,E = -7.78958 -7.79811 -7.78105 -10088.741769999266 -10088.741769919172 -10088.741766064428 Predicted gradient component = -0.0000400469 New energy: -7.7981138647 LBFGS step = 0.000005266 Function value and RMS = -7.7981138647 0.0000607762 after 2 LBFGS steps Eigenvalue % change = 0.000000948 Diagonal inverse Hessian elements = 0.0002144241 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798114 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798114 0.000000 0.500000 0.011212 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417660551 0.0000485684 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000045523 New energy: -10088.7417660393 LBFGS step = 0.000004552 Function value and RMS = -10088.7417660393 0.0000146433 after 1 LBFGS steps Proposed step size: 0.0000112718 New energy: -10088.7417661101 LBFGS step = 0.000011272 Function value and RMS = -10088.7417661101 0.0000132235 after 2 LBFGS steps Proposed step size: 0.0000293947 New energy: -10088.7417660616 LBFGS step = 0.000029395 Function value and RMS = -10088.7417660616 0.0000174588 after 3 LBFGS steps Proposed step size: 0.0000436349 New energy: -10088.7417660635 LBFGS step = 0.000043635 Function value and RMS = -10088.7417660635 0.0000304764 after 4 LBFGS steps Proposed step size: 0.0000434036 New energy: -10088.7417660644 LBFGS step = 0.000043404 Function value and RMS = -10088.7417660644 0.0000177540 after 5 LBFGS steps Proposed step size: 0.0000142161 New energy: -10088.7417660588 LBFGS step = 0.000014216 Function value and RMS = -10088.7417660588 0.0000134971 after 6 LBFGS steps Proposed step size: 0.0000236475 New energy: -10088.7417661082 LBFGS step = 0.000023647 Function value and RMS = -10088.7417661082 0.0000201830 after 7 LBFGS steps Proposed step size: 0.0000341657 New energy: -10088.7417660803 LBFGS step = 0.000034166 Function value and RMS = -10088.7417660803 0.0000309259 after 8 LBFGS steps Proposed step size: 0.0000143957 New energy: -10088.7417660290 LBFGS step = 0.000014396 Function value and RMS = -10088.7417660290 0.0000187607 after 9 LBFGS steps Proposed step size: 0.0000395168 New energy: -10088.7417660058 LBFGS step = 0.000039517 Function value and RMS = -10088.7417660058 0.0000148471 after 10 LBFGS steps Proposed step size: 0.0000252176 New energy: -10088.7417660318 LBFGS step = 0.000025218 Function value and RMS = -10088.7417660318 0.0000165115 after 11 LBFGS steps Proposed step size: 0.0000675016 New energy: -10088.7417660840 LBFGS step = 0.000067502 Function value and RMS = -10088.7417660840 0.0000438180 after 12 LBFGS steps Proposed step size: 0.0000210918 New energy: -10088.7417660775 LBFGS step = 0.000021092 Function value and RMS = -10088.7417660775 0.0000160051 after 13 LBFGS steps Proposed step size: 0.0000029761 New energy: -10088.7417660952 LBFGS step = 0.000002976 Function value and RMS = -10088.7417660952 0.0000130053 after 14 LBFGS steps Proposed step size: 0.0000083532 New energy: -10088.7417660318 LBFGS step = 0.000008353 Function value and RMS = -10088.7417660318 0.0000164219 after 15 LBFGS steps Proposed step size: 0.0000331692 New energy: -10088.7417661063 LBFGS step = 0.000033169 Function value and RMS = -10088.7417661063 0.0000281046 after 16 LBFGS steps Proposed step size: 0.0000311656 New energy: -10088.7417660411 LBFGS step = 0.000031166 Function value and RMS = -10088.7417660411 0.0000178566 after 17 LBFGS steps Proposed step size: 0.0000372740 New energy: -10088.7417660756 LBFGS step = 0.000037274 Function value and RMS = -10088.7417660756 0.0000137072 after 18 LBFGS steps Proposed step size: 0.0000452838 New energy: -10088.7417660132 LBFGS step = 0.000045284 Function value and RMS = -10088.7417660132 0.0000223725 after 19 LBFGS steps Proposed step size: 0.0000252312 New energy: -10088.7417660402 LBFGS step = 0.000025231 Function value and RMS = -10088.7417660402 0.0000191140 after 20 LBFGS steps Proposed step size: 0.0000182524 New energy: -10088.7417660421 LBFGS step = 0.000018252 Function value and RMS = -10088.7417660421 0.0000166899 after 21 LBFGS steps Proposed step size: 0.0000357926 New energy: -10088.7417661017 LBFGS step = 0.000035793 Function value and RMS = -10088.7417661017 0.0000298440 after 22 LBFGS steps Proposed step size: 0.0000143724 New energy: -10088.7417661324 LBFGS step = 0.000014372 Function value and RMS = -10088.7417661324 0.0000163529 after 23 LBFGS steps Proposed step size: 0.0000076993 New energy: -10088.7417661082 LBFGS step = 0.000007699 Function value and RMS = -10088.7417661082 0.0000145503 after 24 LBFGS steps Proposed step size: 0.0000348998 New energy: -10088.7417660691 LBFGS step = 0.000034900 Function value and RMS = -10088.7417660691 0.0000203460 after 25 LBFGS steps Proposed step size: 0.0000408095 New energy: -10088.7417660430 LBFGS step = 0.000040810 Function value and RMS = -10088.7417660430 0.0000350844 after 26 LBFGS steps Proposed step size: 0.0000017794 New energy: -10088.7417660942 LBFGS step = 0.000001779 Function value and RMS = -10088.7417660942 0.0000159231 after 27 LBFGS steps Proposed step size: 0.0000122758 New energy: -10088.7417660840 LBFGS step = 0.000012276 Function value and RMS = -10088.7417660840 0.0000114700 after 28 LBFGS steps Proposed step size: 0.0000207715 New energy: -10088.7417660672 LBFGS step = 0.000020772 Function value and RMS = -10088.7417660672 0.0000151324 after 29 LBFGS steps Proposed step size: 0.0000307541 New energy: -10088.7417660905 LBFGS step = 0.000030754 Function value and RMS = -10088.7417660905 0.0000169026 after 30 LBFGS steps Proposed step size: 0.0000823258 New energy: -10088.7417661119 LBFGS step = 0.000082326 Function value and RMS = -10088.7417661119 0.0000767174 after 31 LBFGS steps Proposed step size: 0.0000218941 New energy: -10088.7417660495 LBFGS step = 0.000021894 Function value and RMS = -10088.7417660495 0.0000143959 after 32 LBFGS steps Proposed step size: 0.0000008243 New energy: -10088.7417660533 LBFGS step = 0.000000824 Function value and RMS = -10088.7417660533 0.0000110318 after 33 LBFGS steps Proposed step size: 0.0000195980 New energy: -10088.7417660858 LBFGS step = 0.000019598 Function value and RMS = -10088.7417660858 0.0000146290 after 34 LBFGS steps Proposed step size: 0.0000262571 New energy: -10088.7417661287 LBFGS step = 0.000026257 Function value and RMS = -10088.7417661287 0.0000212336 after 35 LBFGS steps Proposed step size: 0.0000654491 New energy: -10088.7417660849 LBFGS step = 0.000065449 Function value and RMS = -10088.7417660849 0.0000209798 after 36 LBFGS steps Proposed step size: 0.0000115868 New energy: -10088.7417660775 LBFGS step = 0.000011587 Function value and RMS = -10088.7417660775 0.0000130714 after 37 LBFGS steps Proposed step size: 0.0000131191 New energy: -10088.7417661045 LBFGS step = 0.000013119 Function value and RMS = -10088.7417661045 0.0000156736 after 38 LBFGS steps Proposed step size: 0.0000204607 New energy: -10088.7417661482 LBFGS step = 0.000020461 Function value and RMS = -10088.7417661482 0.0000203230 after 39 LBFGS steps Proposed step size: 0.0000389035 New energy: -10088.7417660942 LBFGS step = 0.000038904 Function value and RMS = -10088.7417660942 0.0000174152 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009181457 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000174 Beginning of optimization cycle 157. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.71042 -7.79811 -7.62273 -10088.741769953631 -10088.741769945249 -10088.741766094230 Predicted gradient component = -0.0000041910 Function value and RMS = -7.7981067581 0.0000893933 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0057933507 ,factor on device: 0.0057933507 ,G norm: 0.0057933507 Proposed step size: 0.0005793351 D,D2,D3,E+,E-,E = -7.70669 -7.79811 -7.61528 -10088.741769954562 -10088.741769940592 -10088.741766094230 Predicted gradient component = -0.0000069849 New energy: -7.7981067853 LBFGS step = 0.000003356 Function value and RMS = -7.7981067853 0.0001271314 after 1 LBFGS steps Eigenvalue % change = 0.000000349 Diagonal inverse Hessian elements = 0.0002216263 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798107 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798107 0.000000 0.500000 0.004029 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417661026 0.0000174152 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000226162 New energy: -10088.7417660924 LBFGS step = 0.000022616 Function value and RMS = -10088.7417660924 0.0000159480 after 1 LBFGS steps Proposed step size: 0.0000289582 New energy: -10088.7417660924 LBFGS step = 0.000028958 Function value and RMS = -10088.7417660924 0.0000158148 after 2 LBFGS steps Proposed step size: 0.0000189593 New energy: -10088.7417660588 LBFGS step = 0.000018959 Function value and RMS = -10088.7417660588 0.0000168145 after 3 LBFGS steps Proposed step size: 0.0000359741 New energy: -10088.7417660505 LBFGS step = 0.000035974 Function value and RMS = -10088.7417660505 0.0000231578 after 4 LBFGS steps Proposed step size: 0.0000163520 New energy: -10088.7417660197 LBFGS step = 0.000016352 Function value and RMS = -10088.7417660197 0.0000152768 after 5 LBFGS steps Proposed step size: 0.0000057210 New energy: -10088.7417661604 LBFGS step = 0.000005721 Function value and RMS = -10088.7417661604 0.0000149025 after 6 LBFGS steps Proposed step size: 0.0000200205 New energy: -10088.7417662004 LBFGS step = 0.000020021 Function value and RMS = -10088.7417662004 0.0000191376 after 7 LBFGS steps Proposed step size: 0.0000397025 New energy: -10088.7417661184 LBFGS step = 0.000039703 Function value and RMS = -10088.7417661184 0.0000296209 after 8 LBFGS steps Proposed step size: 0.0000121202 New energy: -10088.7417660365 LBFGS step = 0.000012120 Function value and RMS = -10088.7417660365 0.0000153995 after 9 LBFGS steps Proposed step size: 0.0000203187 New energy: -10088.7417662004 LBFGS step = 0.000020319 Function value and RMS = -10088.7417662004 0.0000133878 after 10 LBFGS steps Proposed step size: 0.0000186390 New energy: -10088.7417660356 LBFGS step = 0.000018639 Function value and RMS = -10088.7417660356 0.0000155807 after 11 LBFGS steps Proposed step size: 0.0000537149 New energy: -10088.7417660784 LBFGS step = 0.000053715 Function value and RMS = -10088.7417660784 0.0000402947 after 12 LBFGS steps Proposed step size: 0.0000234845 New energy: -10088.7417660616 LBFGS step = 0.000023484 Function value and RMS = -10088.7417660616 0.0000158222 after 13 LBFGS steps Proposed step size: 0.0000036864 New energy: -10088.7417661780 LBFGS step = 0.000003686 Function value and RMS = -10088.7417661780 0.0000123009 after 14 LBFGS steps Proposed step size: 0.0000119175 New energy: -10088.7417660803 LBFGS step = 0.000011917 Function value and RMS = -10088.7417660803 0.0000160243 after 15 LBFGS steps Proposed step size: 0.0000304241 New energy: -10088.7417661119 LBFGS step = 0.000030424 Function value and RMS = -10088.7417661119 0.0000256728 after 16 LBFGS steps Proposed step size: 0.0000377412 New energy: -10088.7417660635 LBFGS step = 0.000037741 Function value and RMS = -10088.7417660635 0.0000182984 after 17 LBFGS steps Proposed step size: 0.0000311897 New energy: -10088.7417660737 LBFGS step = 0.000031190 Function value and RMS = -10088.7417660737 0.0000165721 after 18 LBFGS steps Proposed step size: 0.0000324449 New energy: -10088.7417661361 LBFGS step = 0.000032445 Function value and RMS = -10088.7417661361 0.0000172974 after 19 LBFGS steps Proposed step size: 0.0000178496 New energy: -10088.7417660998 LBFGS step = 0.000017850 Function value and RMS = -10088.7417660998 0.0000194899 after 20 LBFGS steps Proposed step size: 0.0000274215 New energy: -10088.7417660989 LBFGS step = 0.000027421 Function value and RMS = -10088.7417660989 0.0000204997 after 21 LBFGS steps Proposed step size: 0.0000245854 New energy: -10088.7417661427 LBFGS step = 0.000024585 Function value and RMS = -10088.7417661427 0.0000187308 after 22 LBFGS steps Proposed step size: 0.0000159571 New energy: -10088.7417661585 LBFGS step = 0.000015957 Function value and RMS = -10088.7417661585 0.0000174620 after 23 LBFGS steps Proposed step size: 0.0000244170 New energy: -10088.7417661622 LBFGS step = 0.000024417 Function value and RMS = -10088.7417661622 0.0000206614 after 24 LBFGS steps Proposed step size: 0.0000266781 New energy: -10088.7417660719 LBFGS step = 0.000026678 Function value and RMS = -10088.7417660719 0.0000179093 after 25 LBFGS steps Proposed step size: 0.0000251773 New energy: -10088.7417661455 LBFGS step = 0.000025177 Function value and RMS = -10088.7417661455 0.0000160556 after 26 LBFGS steps Proposed step size: 0.0000254567 New energy: -10088.7417661287 LBFGS step = 0.000025457 Function value and RMS = -10088.7417661287 0.0000185629 after 27 LBFGS steps Proposed step size: 0.0000202013 New energy: -10088.7417661203 LBFGS step = 0.000020201 Function value and RMS = -10088.7417661203 0.0000185656 after 28 LBFGS steps Proposed step size: 0.0000255437 New energy: -10088.7417660737 LBFGS step = 0.000025544 Function value and RMS = -10088.7417660737 0.0000181754 after 29 LBFGS steps Proposed step size: 0.0000232952 New energy: -10088.7417660942 LBFGS step = 0.000023295 Function value and RMS = -10088.7417660942 0.0000197074 after 30 LBFGS steps Proposed step size: 0.0000134069 New energy: -10088.7417661557 LBFGS step = 0.000013407 Function value and RMS = -10088.7417661557 0.0000155662 after 31 LBFGS steps Proposed step size: 0.0000278690 New energy: -10088.7417660924 LBFGS step = 0.000027869 Function value and RMS = -10088.7417660924 0.0000194663 after 32 LBFGS steps Proposed step size: 0.0000225580 New energy: -10088.7417661045 LBFGS step = 0.000022558 Function value and RMS = -10088.7417661045 0.0000187236 after 33 LBFGS steps Proposed step size: 0.0000167552 New energy: -10088.7417661613 LBFGS step = 0.000016755 Function value and RMS = -10088.7417661613 0.0000148055 after 34 LBFGS steps Proposed step size: 0.0000298513 New energy: -10088.7417661725 LBFGS step = 0.000029851 Function value and RMS = -10088.7417661725 0.0000193004 after 35 LBFGS steps Proposed step size: 0.0000192212 New energy: -10088.7417661082 LBFGS step = 0.000019221 Function value and RMS = -10088.7417661082 0.0000183708 after 36 LBFGS steps Proposed step size: 0.0000104023 New energy: -10088.7417660570 LBFGS step = 0.000010402 Function value and RMS = -10088.7417660570 0.0000152648 after 37 LBFGS steps Proposed step size: 0.0000280713 New energy: -10088.7417660886 LBFGS step = 0.000028071 Function value and RMS = -10088.7417660886 0.0000247628 after 38 LBFGS steps Proposed step size: 0.0000122754 New energy: -10088.7417661631 LBFGS step = 0.000012275 Function value and RMS = -10088.7417661631 0.0000162512 after 39 LBFGS steps Proposed step size: 0.0000093164 New energy: -10088.7417660914 LBFGS step = 0.000009316 Function value and RMS = -10088.7417660914 0.0000151534 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009544126 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000152 Beginning of optimization cycle 158. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.86781 -7.79816 -7.93747 -10088.741770046763 -10088.741770003922 -10088.741766091436 Predicted gradient component = -0.0000214204 Function value and RMS = -7.7981590735 0.0002812594 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0182276943 ,factor on device: 0.0182276943 ,G norm: 0.0182276943 Proposed step size: 0.0018227694 D,D2,D3,E+,E-,E = -7.85477 -7.79816 -7.91139 -10088.741770020686 -10088.741770016961 -10088.741766091436 Predicted gradient component = -0.0000018626 New energy: -7.7981571782 LBFGS step = 0.000033225 Function value and RMS = -7.7981571782 0.0020771242 after 1 LBFGS steps Eigenvalue % change = 0.000024306 Proposed step size: 0.000029018 D,D2,D3,E+,E-,E = -7.88737 -7.79816 -7.97658 -10088.741770044900 -10088.741770025343 -10088.741766091436 Predicted gradient component = -0.0000097789 New energy: -7.7981590961 LBFGS step = 0.000029018 Function value and RMS = -7.7981590961 0.0000521326 after 2 LBFGS steps Eigenvalue % change = 0.000024595 Diagonal inverse Hessian elements = 0.0002132490 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798159 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798159 0.000000 0.500000 0.000475 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417661045 0.0000151534 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000375464 New energy: -10088.7417661324 LBFGS step = 0.000037546 Function value and RMS = -10088.7417661324 0.0000182177 after 1 LBFGS steps Proposed step size: 0.0000345402 New energy: -10088.7417661333 LBFGS step = 0.000034540 Function value and RMS = -10088.7417661333 0.0000445989 after 2 LBFGS steps Proposed step size: 0.0000029167 New energy: -10088.7417661352 LBFGS step = 0.000002917 Function value and RMS = -10088.7417661352 0.0000163809 after 3 LBFGS steps Proposed step size: 0.0000052888 New energy: -10088.7417661445 LBFGS step = 0.000005289 Function value and RMS = -10088.7417661445 0.0000107165 after 4 LBFGS steps Proposed step size: 0.0000172990 New energy: -10088.7417661063 LBFGS step = 0.000017299 Function value and RMS = -10088.7417661063 0.0000152690 after 5 LBFGS steps Proposed step size: 0.0000206516 New energy: -10088.7417661827 LBFGS step = 0.000020652 Function value and RMS = -10088.7417661827 0.0000163396 after 6 LBFGS steps Proposed step size: 0.0000601609 New energy: -10088.7417662097 LBFGS step = 0.000060161 Function value and RMS = -10088.7417662097 0.0000685219 after 7 LBFGS steps Proposed step size: 0.0000012008 New energy: -10088.7417661287 LBFGS step = 0.000001201 Function value and RMS = -10088.7417661287 0.0000154981 after 8 LBFGS steps Proposed step size: 0.0000017175 New energy: -10088.7417661352 LBFGS step = 0.000001717 Function value and RMS = -10088.7417661352 0.0000101419 after 9 LBFGS steps Proposed step size: 0.0000156004 New energy: -10088.7417660840 LBFGS step = 0.000015600 Function value and RMS = -10088.7417660840 0.0000135339 after 10 LBFGS steps Proposed step size: 0.0000221167 New energy: -10088.7417661278 LBFGS step = 0.000022117 Function value and RMS = -10088.7417661278 0.0000168712 after 11 LBFGS steps Proposed step size: 0.0000738250 New energy: -10088.7417661482 LBFGS step = 0.000073825 Function value and RMS = -10088.7417661482 0.0000546720 after 12 LBFGS steps Proposed step size: 0.0000066153 New energy: -10088.7417661352 LBFGS step = 0.000006615 Function value and RMS = -10088.7417661352 0.0000136638 after 13 LBFGS steps Proposed step size: 0.0000013732 New energy: -10088.7417661445 LBFGS step = 0.000001373 Function value and RMS = -10088.7417661445 0.0000119156 after 14 LBFGS steps Proposed step size: 0.0000182832 New energy: -10088.7417661324 LBFGS step = 0.000018283 Function value and RMS = -10088.7417661324 0.0000156787 after 15 LBFGS steps Proposed step size: 0.0000371495 New energy: -10088.7417661203 LBFGS step = 0.000037150 Function value and RMS = -10088.7417661203 0.0000386071 after 16 LBFGS steps Proposed step size: 0.0000218371 New energy: -10088.7417661659 LBFGS step = 0.000021837 Function value and RMS = -10088.7417661659 0.0000168177 after 17 LBFGS steps Proposed step size: 0.0000203396 New energy: -10088.7417660924 LBFGS step = 0.000020340 Function value and RMS = -10088.7417660924 0.0000128121 after 18 LBFGS steps Proposed step size: 0.0000249088 New energy: -10088.7417661175 LBFGS step = 0.000024909 Function value and RMS = -10088.7417661175 0.0000156540 after 19 LBFGS steps Proposed step size: 0.0000398054 New energy: -10088.7417661557 LBFGS step = 0.000039805 Function value and RMS = -10088.7417661557 0.0000226288 after 20 LBFGS steps Proposed step size: 0.0000649614 New energy: -10088.7417661753 LBFGS step = 0.000064961 Function value and RMS = -10088.7417661753 0.0000285711 after 21 LBFGS steps Proposed step size: 0.0000017528 New energy: -10088.7417661864 LBFGS step = 0.000001753 Function value and RMS = -10088.7417661864 0.0000140494 after 22 LBFGS steps Proposed step size: 0.0000026035 New energy: -10088.7417661501 LBFGS step = 0.000002603 Function value and RMS = -10088.7417661501 0.0000151009 after 23 LBFGS steps Proposed step size: 0.0000145177 New energy: -10088.7417661771 LBFGS step = 0.000014518 Function value and RMS = -10088.7417661771 0.0000178327 after 24 LBFGS steps Proposed step size: 0.0000541128 New energy: -10088.7417661604 LBFGS step = 0.000054113 Function value and RMS = -10088.7417661604 0.0000357522 after 25 LBFGS steps Proposed step size: 0.0000172600 New energy: -10088.7417661492 LBFGS step = 0.000017260 Function value and RMS = -10088.7417661492 0.0000140613 after 26 LBFGS steps Proposed step size: 0.0000149522 New energy: -10088.7417661250 LBFGS step = 0.000014952 Function value and RMS = -10088.7417661250 0.0000133150 after 27 LBFGS steps Proposed step size: 0.0000250772 New energy: -10088.7417661594 LBFGS step = 0.000025077 Function value and RMS = -10088.7417661594 0.0000164974 after 28 LBFGS steps Proposed step size: 0.0000442245 New energy: -10088.7417661529 LBFGS step = 0.000044224 Function value and RMS = -10088.7417661529 0.0000307672 after 29 LBFGS steps Proposed step size: 0.0000279416 New energy: -10088.7417661576 LBFGS step = 0.000027942 Function value and RMS = -10088.7417661576 0.0000162888 after 30 LBFGS steps Proposed step size: 0.0000105420 New energy: -10088.7417661352 LBFGS step = 0.000010542 Function value and RMS = -10088.7417661352 0.0000126188 after 31 LBFGS steps Proposed step size: 0.0000138853 New energy: -10088.7417661594 LBFGS step = 0.000013885 Function value and RMS = -10088.7417661594 0.0000180209 after 32 LBFGS steps Proposed step size: 0.0000268415 New energy: -10088.7417662023 LBFGS step = 0.000026842 Function value and RMS = -10088.7417662023 0.0000233011 after 33 LBFGS steps Proposed step size: 0.0000227409 New energy: -10088.7417661315 LBFGS step = 0.000022741 Function value and RMS = -10088.7417661315 0.0000165815 after 34 LBFGS steps Proposed step size: 0.0000462230 New energy: -10088.7417661427 LBFGS step = 0.000046223 Function value and RMS = -10088.7417661427 0.0000185556 after 35 LBFGS steps Proposed step size: 0.0000310207 New energy: -10088.7417661529 LBFGS step = 0.000031021 Function value and RMS = -10088.7417661529 0.0000230940 after 36 LBFGS steps Proposed step size: 0.0000066302 New energy: -10088.7417661129 LBFGS step = 0.000006630 Function value and RMS = -10088.7417661129 0.0000172803 after 37 LBFGS steps Proposed step size: 0.0000339664 New energy: -10088.7417661930 LBFGS step = 0.000033966 Function value and RMS = -10088.7417661930 0.0000155777 after 38 LBFGS steps Proposed step size: 0.0000260178 New energy: -10088.7417661501 LBFGS step = 0.000026018 Function value and RMS = -10088.7417661501 0.0000228003 after 39 LBFGS steps Proposed step size: 0.0000324207 New energy: -10088.7417661129 LBFGS step = 0.000032421 Function value and RMS = -10088.7417661129 0.0000174980 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0014371361 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000175 Beginning of optimization cycle 159. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77002 -7.79814 -7.74190 -10088.741769985296 -10088.741770010442 -10088.741766112857 Predicted gradient component = 0.0000125729 Function value and RMS = -7.7981437099 0.0001238442 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0080260217 ,factor on device: 0.0080260217 ,G norm: 0.0080260217 Proposed step size: 0.0008026022 D,D2,D3,E+,E-,E = -7.80169 -7.79814 -7.80523 -10088.741769989952 -10088.741770037450 -10088.741766112857 Predicted gradient component = 0.0000237487 New energy: -7.7981436744 LBFGS step = 0.000006442 Function value and RMS = -7.7981436744 0.0003070734 after 1 LBFGS steps Eigenvalue % change = 0.000000456 Proposed step size: 0.000004031 D,D2,D3,E+,E-,E = -7.79424 -7.79814 -7.79033 -10088.741769992746 -10088.741770027205 -10088.741766112857 Predicted gradient component = 0.0000172295 New energy: -7.7981437221 LBFGS step = 0.000004031 Function value and RMS = -7.7981437221 0.0000541642 after 2 LBFGS steps Eigenvalue % change = 0.000000611 Diagonal inverse Hessian elements = 0.0002149910 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798144 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798144 0.000000 0.500000 0.000434 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417661306 0.0000174980 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000509766 New energy: -10088.7417661641 LBFGS step = 0.000050977 Function value and RMS = -10088.7417661641 0.0000239594 after 1 LBFGS steps Proposed step size: 0.0000427022 New energy: -10088.7417660970 LBFGS step = 0.000042702 Function value and RMS = -10088.7417660970 0.0000204831 after 2 LBFGS steps Proposed step size: 0.0000012420 New energy: -10088.7417661902 LBFGS step = 0.000001242 Function value and RMS = -10088.7417661902 0.0000150296 after 3 LBFGS steps Proposed step size: 0.0000158143 New energy: -10088.7417661697 LBFGS step = 0.000015814 Function value and RMS = -10088.7417661697 0.0000164139 after 4 LBFGS steps Proposed step size: 0.0000327910 New energy: -10088.7417661827 LBFGS step = 0.000032791 Function value and RMS = -10088.7417661827 0.0000276186 after 5 LBFGS steps Proposed step size: 0.0000174849 New energy: -10088.7417661818 LBFGS step = 0.000017485 Function value and RMS = -10088.7417661818 0.0000177158 after 6 LBFGS steps Proposed step size: 0.0000458581 New energy: -10088.7417661827 LBFGS step = 0.000045858 Function value and RMS = -10088.7417661827 0.0000138127 after 7 LBFGS steps Proposed step size: 0.0000215132 New energy: -10088.7417661855 LBFGS step = 0.000021513 Function value and RMS = -10088.7417661855 0.0000160443 after 8 LBFGS steps Proposed step size: 0.0000540169 New energy: -10088.7417661520 LBFGS step = 0.000054017 Function value and RMS = -10088.7417661520 0.0000250728 after 9 LBFGS steps Proposed step size: 0.0000142349 New energy: -10088.7417661408 LBFGS step = 0.000014235 Function value and RMS = -10088.7417661408 0.0000194564 after 10 LBFGS steps Proposed step size: 0.0000027834 New energy: -10088.7417661790 LBFGS step = 0.000002783 Function value and RMS = -10088.7417661790 0.0000154403 after 11 LBFGS steps Proposed step size: 0.0000088947 New energy: -10088.7417661119 LBFGS step = 0.000008895 Function value and RMS = -10088.7417661119 0.0000161606 after 12 LBFGS steps Proposed step size: 0.0000321198 New energy: -10088.7417662134 LBFGS step = 0.000032120 Function value and RMS = -10088.7417662134 0.0000225730 after 13 LBFGS steps Proposed step size: 0.0000352490 New energy: -10088.7417661604 LBFGS step = 0.000035249 Function value and RMS = -10088.7417661604 0.0000166970 after 14 LBFGS steps Proposed step size: 0.0000525572 New energy: -10088.7417662488 LBFGS step = 0.000052557 Function value and RMS = -10088.7417662488 0.0000183413 after 15 LBFGS steps Proposed step size: 0.0000262047 New energy: -10088.7417661697 LBFGS step = 0.000026205 Function value and RMS = -10088.7417661697 0.0000178222 after 16 LBFGS steps Proposed step size: 0.0000083927 New energy: -10088.7417661417 LBFGS step = 0.000008393 Function value and RMS = -10088.7417661417 0.0000157220 after 17 LBFGS steps Proposed step size: 0.0000184596 New energy: -10088.7417662386 LBFGS step = 0.000018460 Function value and RMS = -10088.7417662386 0.0000248847 after 18 LBFGS steps Proposed step size: 0.0000164306 New energy: -10088.7417660961 LBFGS step = 0.000016431 Function value and RMS = -10088.7417660961 0.0000183918 after 19 LBFGS steps Proposed step size: 0.0000113517 New energy: -10088.7417661715 LBFGS step = 0.000011352 Function value and RMS = -10088.7417661715 0.0000152717 after 20 LBFGS steps Proposed step size: 0.0000419144 New energy: -10088.7417661622 LBFGS step = 0.000041914 Function value and RMS = -10088.7417661622 0.0000158856 after 21 LBFGS steps Proposed step size: 0.0000402919 New energy: -10088.7417661678 LBFGS step = 0.000040292 Function value and RMS = -10088.7417661678 0.0000306463 after 22 LBFGS steps Proposed step size: 0.0000115420 New energy: -10088.7417661818 LBFGS step = 0.000011542 Function value and RMS = -10088.7417661818 0.0000181065 after 23 LBFGS steps Proposed step size: 0.0000269793 New energy: -10088.7417661482 LBFGS step = 0.000026979 Function value and RMS = -10088.7417661482 0.0000137649 after 24 LBFGS steps Proposed step size: 0.0000170110 New energy: -10088.7417661427 LBFGS step = 0.000017011 Function value and RMS = -10088.7417661427 0.0000154522 after 25 LBFGS steps Proposed step size: 0.0000572433 New energy: -10088.7417662367 LBFGS step = 0.000057243 Function value and RMS = -10088.7417662367 0.0000436987 after 26 LBFGS steps Proposed step size: 0.0000208954 New energy: -10088.7417661585 LBFGS step = 0.000020895 Function value and RMS = -10088.7417661585 0.0000140704 after 27 LBFGS steps Proposed step size: 0.0000030101 New energy: -10088.7417662190 LBFGS step = 0.000003010 Function value and RMS = -10088.7417662190 0.0000117049 after 28 LBFGS steps Proposed step size: 0.0000203655 New energy: -10088.7417661725 LBFGS step = 0.000020366 Function value and RMS = -10088.7417661725 0.0000145186 after 29 LBFGS steps Proposed step size: 0.0000356834 New energy: -10088.7417662097 LBFGS step = 0.000035683 Function value and RMS = -10088.7417662097 0.0000341310 after 30 LBFGS steps Proposed step size: 0.0000192641 New energy: -10088.7417661697 LBFGS step = 0.000019264 Function value and RMS = -10088.7417661697 0.0000161354 after 31 LBFGS steps Proposed step size: 0.0000227352 New energy: -10088.7417661678 LBFGS step = 0.000022735 Function value and RMS = -10088.7417661678 0.0000120593 after 32 LBFGS steps Proposed step size: 0.0000209180 New energy: -10088.7417661743 LBFGS step = 0.000020918 Function value and RMS = -10088.7417661743 0.0000144221 after 33 LBFGS steps Proposed step size: 0.0000378345 New energy: -10088.7417661771 LBFGS step = 0.000037835 Function value and RMS = -10088.7417661771 0.0000230443 after 34 LBFGS steps Proposed step size: 0.0000520085 New energy: -10088.7417662265 LBFGS step = 0.000052009 Function value and RMS = -10088.7417662265 0.0000209282 after 35 LBFGS steps Proposed step size: 0.0000015383 New energy: -10088.7417662209 LBFGS step = 0.000001538 Function value and RMS = -10088.7417662209 0.0000125284 after 36 LBFGS steps Proposed step size: 0.0000047400 New energy: -10088.7417662153 LBFGS step = 0.000004740 Function value and RMS = -10088.7417662153 0.0000152865 after 37 LBFGS steps Proposed step size: 0.0000186778 New energy: -10088.7417662181 LBFGS step = 0.000018678 Function value and RMS = -10088.7417662181 0.0000207762 after 38 LBFGS steps Proposed step size: 0.0000376247 New energy: -10088.7417662153 LBFGS step = 0.000037625 Function value and RMS = -10088.7417662153 0.0000162331 after 39 LBFGS steps Proposed step size: 0.0000489517 New energy: -10088.7417662116 LBFGS step = 0.000048952 Function value and RMS = -10088.7417662116 0.0000275939 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005670965 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000276 Beginning of optimization cycle 160. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.87061 -7.79820 -7.94301 -10088.741770136170 -10088.741770157591 -10088.741766211577 Predicted gradient component = 0.0000107102 Function value and RMS = -7.7982037543 0.0000620476 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0040211447 ,factor on device: 0.0040211447 ,G norm: 0.0040211447 Proposed step size: 0.0004021145 D,D2,D3,E+,E-,E = -7.85664 -7.79820 -7.91507 -10088.741770155728 -10088.741770124063 -10088.741766211577 Predicted gradient component = -0.0000158325 New energy: -7.7982037729 LBFGS step = 0.000001617 Function value and RMS = -7.7982037729 0.0000578176 after 1 LBFGS steps Eigenvalue % change = 0.000000238 Diagonal inverse Hessian elements = 0.0002217551 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798204 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798204 0.000000 0.500000 0.000913 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417662106 0.0000275939 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000356866 New energy: -10088.7417661119 LBFGS step = 0.000035687 Function value and RMS = -10088.7417661119 0.0000144361 after 1 LBFGS steps Proposed step size: 0.0000050460 New energy: -10088.7417661352 LBFGS step = 0.000005046 Function value and RMS = -10088.7417661352 0.0000137522 after 2 LBFGS steps Proposed step size: 0.0000179566 New energy: -10088.7417661995 LBFGS step = 0.000017957 Function value and RMS = -10088.7417661995 0.0000239592 after 3 LBFGS steps Proposed step size: 0.0000285610 New energy: -10088.7417661846 LBFGS step = 0.000028561 Function value and RMS = -10088.7417661846 0.0000241480 after 4 LBFGS steps Proposed step size: 0.0000061504 New energy: -10088.7417662032 LBFGS step = 0.000006150 Function value and RMS = -10088.7417662032 0.0000144994 after 5 LBFGS steps Proposed step size: 0.0000255266 New energy: -10088.7417662553 LBFGS step = 0.000025527 Function value and RMS = -10088.7417662553 0.0000130913 after 6 LBFGS steps Proposed step size: 0.0000249171 New energy: -10088.7417662004 LBFGS step = 0.000024917 Function value and RMS = -10088.7417662004 0.0000172686 after 7 LBFGS steps Proposed step size: 0.0000531588 New energy: -10088.7417662367 LBFGS step = 0.000053159 Function value and RMS = -10088.7417662367 0.0000186952 after 8 LBFGS steps Proposed step size: 0.0000256539 New energy: -10088.7417662302 LBFGS step = 0.000025654 Function value and RMS = -10088.7417662302 0.0000192270 after 9 LBFGS steps Proposed step size: 0.0000151340 New energy: -10088.7417662423 LBFGS step = 0.000015134 Function value and RMS = -10088.7417662423 0.0000161053 after 10 LBFGS steps Proposed step size: 0.0000140504 New energy: -10088.7417661883 LBFGS step = 0.000014050 Function value and RMS = -10088.7417661883 0.0000177103 after 11 LBFGS steps Proposed step size: 0.0000219399 New energy: -10088.7417662116 LBFGS step = 0.000021940 Function value and RMS = -10088.7417662116 0.0000230080 after 12 LBFGS steps Proposed step size: 0.0000194981 New energy: -10088.7417661967 LBFGS step = 0.000019498 Function value and RMS = -10088.7417661967 0.0000151101 after 13 LBFGS steps Proposed step size: 0.0000307704 New energy: -10088.7417661957 LBFGS step = 0.000030770 Function value and RMS = -10088.7417661957 0.0000146814 after 14 LBFGS steps Proposed step size: 0.0000259597 New energy: -10088.7417661799 LBFGS step = 0.000025960 Function value and RMS = -10088.7417661799 0.0000201309 after 15 LBFGS steps Proposed step size: 0.0000368934 New energy: -10088.7417661734 LBFGS step = 0.000036893 Function value and RMS = -10088.7417661734 0.0000156442 after 16 LBFGS steps Proposed step size: 0.0000197883 New energy: -10088.7417662200 LBFGS step = 0.000019788 Function value and RMS = -10088.7417662200 0.0000147914 after 17 LBFGS steps Proposed step size: 0.0000248421 New energy: -10088.7417662712 LBFGS step = 0.000024842 Function value and RMS = -10088.7417662712 0.0000222763 after 18 LBFGS steps Proposed step size: 0.0000071799 New energy: -10088.7417662088 LBFGS step = 0.000007180 Function value and RMS = -10088.7417662088 0.0000146919 after 19 LBFGS steps Proposed step size: 0.0000107279 New energy: -10088.7417662153 LBFGS step = 0.000010728 Function value and RMS = -10088.7417662153 0.0000140232 after 20 LBFGS steps Proposed step size: 0.0000251817 New energy: -10088.7417661827 LBFGS step = 0.000025182 Function value and RMS = -10088.7417661827 0.0000179227 after 21 LBFGS steps Proposed step size: 0.0000387351 New energy: -10088.7417662423 LBFGS step = 0.000038735 Function value and RMS = -10088.7417662423 0.0000244930 after 22 LBFGS steps Proposed step size: 0.0000127718 New energy: -10088.7417662516 LBFGS step = 0.000012772 Function value and RMS = -10088.7417662516 0.0000139768 after 23 LBFGS steps Proposed step size: 0.0000188899 New energy: -10088.7417662749 LBFGS step = 0.000018890 Function value and RMS = -10088.7417662749 0.0000133931 after 24 LBFGS steps Proposed step size: 0.0000156253 New energy: -10088.7417662516 LBFGS step = 0.000015625 Function value and RMS = -10088.7417662516 0.0000148766 after 25 LBFGS steps Proposed step size: 0.0000406459 New energy: -10088.7417662069 LBFGS step = 0.000040646 Function value and RMS = -10088.7417662069 0.0000391581 after 26 LBFGS steps Proposed step size: 0.0000052721 New energy: -10088.7417662423 LBFGS step = 0.000005272 Function value and RMS = -10088.7417662423 0.0000130956 after 27 LBFGS steps Proposed step size: 0.0000036564 New energy: -10088.7417661492 LBFGS step = 0.000003656 Function value and RMS = -10088.7417661492 0.0000108219 after 28 LBFGS steps Proposed step size: 0.0000152426 New energy: -10088.7417662898 LBFGS step = 0.000015243 Function value and RMS = -10088.7417662898 0.0000143118 after 29 LBFGS steps Proposed step size: 0.0000279229 New energy: -10088.7417662386 LBFGS step = 0.000027923 Function value and RMS = -10088.7417662386 0.0000192144 after 30 LBFGS steps Proposed step size: 0.0000580218 New energy: -10088.7417661613 LBFGS step = 0.000058022 Function value and RMS = -10088.7417661613 0.0000312039 after 31 LBFGS steps Proposed step size: 0.0000052261 New energy: -10088.7417662088 LBFGS step = 0.000005226 Function value and RMS = -10088.7417662088 0.0000120843 after 32 LBFGS steps Proposed step size: 0.0000046931 New energy: -10088.7417662079 LBFGS step = 0.000004693 Function value and RMS = -10088.7417662079 0.0000124481 after 33 LBFGS steps Proposed step size: 0.0000155542 New energy: -10088.7417662526 LBFGS step = 0.000015554 Function value and RMS = -10088.7417662526 0.0000150001 after 34 LBFGS steps Proposed step size: 0.0000392359 New energy: -10088.7417662321 LBFGS step = 0.000039236 Function value and RMS = -10088.7417662321 0.0000330697 after 35 LBFGS steps Proposed step size: 0.0000250705 New energy: -10088.7417662330 LBFGS step = 0.000025071 Function value and RMS = -10088.7417662330 0.0000142857 after 36 LBFGS steps Proposed step size: 0.0000148170 New energy: -10088.7417662982 LBFGS step = 0.000014817 Function value and RMS = -10088.7417662982 0.0000112399 after 37 LBFGS steps Proposed step size: 0.0000223721 New energy: -10088.7417662358 LBFGS step = 0.000022372 Function value and RMS = -10088.7417662358 0.0000143814 after 38 LBFGS steps Proposed step size: 0.0000331457 New energy: -10088.7417661883 LBFGS step = 0.000033146 Function value and RMS = -10088.7417661883 0.0000264298 after 39 LBFGS steps Proposed step size: 0.0000177116 New energy: -10088.7417662442 LBFGS step = 0.000017712 Function value and RMS = -10088.7417662442 0.0000148765 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004983529 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000149 Beginning of optimization cycle 161. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.79703 -7.79826 -7.79581 -10088.741770166904 -10088.741770118475 -10088.741766244173 Predicted gradient component = -0.0000242144 Function value and RMS = -7.7982563863 0.0001330487 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0086225382 ,factor on device: 0.0086225382 ,G norm: 0.0086225382 Proposed step size: 0.0008622538 D,D2,D3,E+,E-,E = -7.76723 -7.79826 -7.73620 -10088.741770145483 -10088.741770110093 -10088.741766244173 Predicted gradient component = -0.0000176951 New energy: -7.7982563464 LBFGS step = 0.000007435 Function value and RMS = -7.7982563464 0.0003764513 after 1 LBFGS steps Eigenvalue % change = 0.000000511 Proposed step size: 0.000005050 D,D2,D3,E+,E-,E = -7.80448 -7.79826 -7.81071 -10088.741770170629 -10088.741770122200 -10088.741766244173 Predicted gradient component = -0.0000242144 New energy: -7.7982563854 LBFGS step = 0.000005050 Function value and RMS = -7.7982563854 0.0000510267 after 2 LBFGS steps Eigenvalue % change = 0.000000500 Diagonal inverse Hessian elements = 0.0002132641 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798256 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798256 0.000000 0.500000 0.000411 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417662442 0.0000148765 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000177778 New energy: -10088.7417661911 LBFGS step = 0.000017778 Function value and RMS = -10088.7417661911 0.0000119130 after 1 LBFGS steps Proposed step size: 0.0000184400 New energy: -10088.7417662852 LBFGS step = 0.000018440 Function value and RMS = -10088.7417662852 0.0000154367 after 2 LBFGS steps Proposed step size: 0.0000385060 New energy: -10088.7417662926 LBFGS step = 0.000038506 Function value and RMS = -10088.7417662926 0.0000269704 after 3 LBFGS steps Proposed step size: 0.0000201545 New energy: -10088.7417662693 LBFGS step = 0.000020155 Function value and RMS = -10088.7417662693 0.0000149250 after 4 LBFGS steps Proposed step size: 0.0000169394 New energy: -10088.7417662721 LBFGS step = 0.000016939 Function value and RMS = -10088.7417662721 0.0000127629 after 5 LBFGS steps Proposed step size: 0.0000216417 New energy: -10088.7417661501 LBFGS step = 0.000021642 Function value and RMS = -10088.7417661501 0.0000155963 after 6 LBFGS steps Proposed step size: 0.0000411717 New energy: -10088.7417662609 LBFGS step = 0.000041172 Function value and RMS = -10088.7417662609 0.0000263985 after 7 LBFGS steps Proposed step size: 0.0000221482 New energy: -10088.7417662125 LBFGS step = 0.000022148 Function value and RMS = -10088.7417662125 0.0000156042 after 8 LBFGS steps Proposed step size: 0.0000218342 New energy: -10088.7417662051 LBFGS step = 0.000021834 Function value and RMS = -10088.7417662051 0.0000131841 after 9 LBFGS steps Proposed step size: 0.0000233355 New energy: -10088.7417662498 LBFGS step = 0.000023335 Function value and RMS = -10088.7417662498 0.0000163900 after 10 LBFGS steps Proposed step size: 0.0000447884 New energy: -10088.7417663131 LBFGS step = 0.000044788 Function value and RMS = -10088.7417663131 0.0000255525 after 11 LBFGS steps Proposed step size: 0.0000216333 New energy: -10088.7417662106 LBFGS step = 0.000021633 Function value and RMS = -10088.7417662106 0.0000151881 after 12 LBFGS steps Proposed step size: 0.0000222700 New energy: -10088.7417662460 LBFGS step = 0.000022270 Function value and RMS = -10088.7417662460 0.0000131553 after 13 LBFGS steps Proposed step size: 0.0000218291 New energy: -10088.7417661995 LBFGS step = 0.000021829 Function value and RMS = -10088.7417661995 0.0000158471 after 14 LBFGS steps Proposed step size: 0.0000433462 New energy: -10088.7417661874 LBFGS step = 0.000043346 Function value and RMS = -10088.7417661874 0.0000241836 after 15 LBFGS steps Proposed step size: 0.0000189921 New energy: -10088.7417662572 LBFGS step = 0.000018992 Function value and RMS = -10088.7417662572 0.0000146468 after 16 LBFGS steps Proposed step size: 0.0000154979 New energy: -10088.7417662507 LBFGS step = 0.000015498 Function value and RMS = -10088.7417662507 0.0000128500 after 17 LBFGS steps Proposed step size: 0.0000186833 New energy: -10088.7417662265 LBFGS step = 0.000018683 Function value and RMS = -10088.7417662265 0.0000151677 after 18 LBFGS steps Proposed step size: 0.0000428924 New energy: -10088.7417662898 LBFGS step = 0.000042892 Function value and RMS = -10088.7417662898 0.0000284500 after 19 LBFGS steps Proposed step size: 0.0000198946 New energy: -10088.7417662572 LBFGS step = 0.000019895 Function value and RMS = -10088.7417662572 0.0000149842 after 20 LBFGS steps Proposed step size: 0.0000151277 New energy: -10088.7417662637 LBFGS step = 0.000015128 Function value and RMS = -10088.7417662637 0.0000129995 after 21 LBFGS steps Proposed step size: 0.0000219788 New energy: -10088.7417663177 LBFGS step = 0.000021979 Function value and RMS = -10088.7417663177 0.0000151393 after 22 LBFGS steps Proposed step size: 0.0000456262 New energy: -10088.7417662209 LBFGS step = 0.000045626 Function value and RMS = -10088.7417662209 0.0000302197 after 23 LBFGS steps Proposed step size: 0.0000326047 New energy: -10088.7417662479 LBFGS step = 0.000032605 Function value and RMS = -10088.7417662479 0.0000164889 after 24 LBFGS steps Proposed step size: 0.0000197911 New energy: -10088.7417662842 LBFGS step = 0.000019791 Function value and RMS = -10088.7417662842 0.0000128030 after 25 LBFGS steps Proposed step size: 0.0000262904 New energy: -10088.7417663028 LBFGS step = 0.000026290 Function value and RMS = -10088.7417663028 0.0000171423 after 26 LBFGS steps Proposed step size: 0.0000364807 New energy: -10088.7417661613 LBFGS step = 0.000036481 Function value and RMS = -10088.7417661613 0.0000251030 after 27 LBFGS steps Proposed step size: 0.0000181653 New energy: -10088.7417661957 LBFGS step = 0.000018165 Function value and RMS = -10088.7417661957 0.0000156469 after 28 LBFGS steps Proposed step size: 0.0000284395 New energy: -10088.7417662265 LBFGS step = 0.000028440 Function value and RMS = -10088.7417662265 0.0000130665 after 29 LBFGS steps Proposed step size: 0.0000219093 New energy: -10088.7417662693 LBFGS step = 0.000021909 Function value and RMS = -10088.7417662693 0.0000164005 after 30 LBFGS steps Proposed step size: 0.0000461443 New energy: -10088.7417662507 LBFGS step = 0.000046144 Function value and RMS = -10088.7417662507 0.0000176713 after 31 LBFGS steps Proposed step size: 0.0000397181 New energy: -10088.7417662442 LBFGS step = 0.000039718 Function value and RMS = -10088.7417662442 0.0000221920 after 32 LBFGS steps Proposed step size: 0.0000217861 New energy: -10088.7417662870 LBFGS step = 0.000021786 Function value and RMS = -10088.7417662870 0.0000150064 after 33 LBFGS steps Proposed step size: 0.0000168176 New energy: -10088.7417662162 LBFGS step = 0.000016818 Function value and RMS = -10088.7417662162 0.0000150102 after 34 LBFGS steps Proposed step size: 0.0000270425 New energy: -10088.7417662125 LBFGS step = 0.000027043 Function value and RMS = -10088.7417662125 0.0000192674 after 35 LBFGS steps Proposed step size: 0.0000536296 New energy: -10088.7417662563 LBFGS step = 0.000053630 Function value and RMS = -10088.7417662563 0.0000226749 after 36 LBFGS steps Proposed step size: 0.0000255770 New energy: -10088.7417662777 LBFGS step = 0.000025577 Function value and RMS = -10088.7417662777 0.0000150232 after 37 LBFGS steps Proposed step size: 0.0000330708 New energy: -10088.7417662516 LBFGS step = 0.000033071 Function value and RMS = -10088.7417662516 0.0000163594 after 38 LBFGS steps Proposed step size: 0.0000303809 New energy: -10088.7417662935 LBFGS step = 0.000030381 Function value and RMS = -10088.7417662935 0.0000195507 after 39 LBFGS steps Proposed step size: 0.0000537704 New energy: -10088.7417662842 LBFGS step = 0.000053770 Function value and RMS = -10088.7417662842 0.0000210179 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009003356 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000210 Beginning of optimization cycle 162. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80262 -7.79825 -7.80699 -10088.741770192049 -10088.741770179011 -10088.741766284220 Predicted gradient component = -0.0000065193 Function value and RMS = -7.7982472608 0.0001352547 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0087655033 ,factor on device: 0.0087655033 ,G norm: 0.0087655033 Proposed step size: 0.0008765503 D,D2,D3,E+,E-,E = -7.85384 -7.79825 -7.90944 -10088.741770230234 -10088.741770192049 -10088.741766284220 Predicted gradient component = -0.0000190921 New energy: -7.7982472270 LBFGS step = 0.000007683 Function value and RMS = -7.7982472270 0.0003853093 after 1 LBFGS steps Eigenvalue % change = 0.000000433 Proposed step size: 0.000005228 D,D2,D3,E+,E-,E = -7.83894 -7.79825 -7.87964 -10088.741770216264 -10088.741770191118 -10088.741766284220 Predicted gradient component = -0.0000125729 New energy: -7.7982472869 LBFGS step = 0.000005228 Function value and RMS = -7.7982472869 0.0000513520 after 2 LBFGS steps Eigenvalue % change = 0.000000768 Diagonal inverse Hessian elements = 0.0002152279 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798247 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798247 0.000000 0.500000 0.002914 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417662721 0.0000210179 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000317072 New energy: -10088.7417662758 LBFGS step = 0.000031707 Function value and RMS = -10088.7417662758 0.0000204080 after 1 LBFGS steps Proposed step size: 0.0000052841 New energy: -10088.7417662246 LBFGS step = 0.000005284 Function value and RMS = -10088.7417662246 0.0000147034 after 2 LBFGS steps Proposed step size: 0.0000151260 New energy: -10088.7417662879 LBFGS step = 0.000015126 Function value and RMS = -10088.7417662879 0.0000159394 after 3 LBFGS steps Proposed step size: 0.0000338806 New energy: -10088.7417662228 LBFGS step = 0.000033881 Function value and RMS = -10088.7417662228 0.0000238469 after 4 LBFGS steps Proposed step size: 0.0000400211 New energy: -10088.7417662637 LBFGS step = 0.000040021 Function value and RMS = -10088.7417662637 0.0000165141 after 5 LBFGS steps Proposed step size: 0.0000428660 New energy: -10088.7417662609 LBFGS step = 0.000042866 Function value and RMS = -10088.7417662609 0.0000151142 after 6 LBFGS steps Proposed step size: 0.0000467040 New energy: -10088.7417662619 LBFGS step = 0.000046704 Function value and RMS = -10088.7417662619 0.0000223412 after 7 LBFGS steps Proposed step size: 0.0000202822 New energy: -10088.7417661985 LBFGS step = 0.000020282 Function value and RMS = -10088.7417661985 0.0000175077 after 8 LBFGS steps Proposed step size: 0.0000172572 New energy: -10088.7417662647 LBFGS step = 0.000017257 Function value and RMS = -10088.7417662647 0.0000155730 after 9 LBFGS steps Proposed step size: 0.0000206378 New energy: -10088.7417662228 LBFGS step = 0.000020638 Function value and RMS = -10088.7417662228 0.0000198924 after 10 LBFGS steps Proposed step size: 0.0000216976 New energy: -10088.7417663019 LBFGS step = 0.000021698 Function value and RMS = -10088.7417663019 0.0000162300 after 11 LBFGS steps Proposed step size: 0.0000458760 New energy: -10088.7417662833 LBFGS step = 0.000045876 Function value and RMS = -10088.7417662833 0.0000182180 after 12 LBFGS steps Proposed step size: 0.0000483234 New energy: -10088.7417662777 LBFGS step = 0.000048323 Function value and RMS = -10088.7417662777 0.0000254099 after 13 LBFGS steps Proposed step size: 0.0000189752 New energy: -10088.7417662833 LBFGS step = 0.000018975 Function value and RMS = -10088.7417662833 0.0000164274 after 14 LBFGS steps Proposed step size: 0.0000247143 New energy: -10088.7417662432 LBFGS step = 0.000024714 Function value and RMS = -10088.7417662432 0.0000154305 after 15 LBFGS steps Proposed step size: 0.0000240140 New energy: -10088.7417663150 LBFGS step = 0.000024014 Function value and RMS = -10088.7417663150 0.0000175145 after 16 LBFGS steps Proposed step size: 0.0000541428 New energy: -10088.7417663131 LBFGS step = 0.000054143 Function value and RMS = -10088.7417663131 0.0000322036 after 17 LBFGS steps Proposed step size: 0.0000148925 New energy: -10088.7417662442 LBFGS step = 0.000014892 Function value and RMS = -10088.7417662442 0.0000151254 after 18 LBFGS steps Proposed step size: 0.0000088071 New energy: -10088.7417662982 LBFGS step = 0.000008807 Function value and RMS = -10088.7417662982 0.0000144445 after 19 LBFGS steps Proposed step size: 0.0000265952 New energy: -10088.7417663317 LBFGS step = 0.000026595 Function value and RMS = -10088.7417663317 0.0000173198 after 20 LBFGS steps Proposed step size: 0.0000548053 New energy: -10088.7417663392 LBFGS step = 0.000054805 Function value and RMS = -10088.7417663392 0.0000390401 after 21 LBFGS steps Proposed step size: 0.0000163196 New energy: -10088.7417663299 LBFGS step = 0.000016320 Function value and RMS = -10088.7417663299 0.0000160182 after 22 LBFGS steps Proposed step size: 0.0000186378 New energy: -10088.7417662879 LBFGS step = 0.000018638 Function value and RMS = -10088.7417662879 0.0000120517 after 23 LBFGS steps Proposed step size: 0.0000246341 New energy: -10088.7417662758 LBFGS step = 0.000024634 Function value and RMS = -10088.7417662758 0.0000154147 after 24 LBFGS steps Proposed step size: 0.0000402419 New energy: -10088.7417663392 LBFGS step = 0.000040242 Function value and RMS = -10088.7417663392 0.0000183784 after 25 LBFGS steps Proposed step size: 0.0001025121 New energy: -10088.7417662507 LBFGS step = 0.000102512 Function value and RMS = -10088.7417662507 0.0000628581 after 26 LBFGS steps Proposed step size: 0.0000210541 New energy: -10088.7417662768 LBFGS step = 0.000021054 Function value and RMS = -10088.7417662768 0.0000143048 after 27 LBFGS steps Proposed step size: 0.0000016536 New energy: -10088.7417663056 LBFGS step = 0.000001654 Function value and RMS = -10088.7417663056 0.0000116342 after 28 LBFGS steps Proposed step size: 0.0000204806 New energy: -10088.7417662963 LBFGS step = 0.000020481 Function value and RMS = -10088.7417662963 0.0000155380 after 29 LBFGS steps Proposed step size: 0.0000401676 New energy: -10088.7417662842 LBFGS step = 0.000040168 Function value and RMS = -10088.7417662842 0.0000220889 after 30 LBFGS steps Proposed step size: 0.0000955851 New energy: -10088.7417663680 LBFGS step = 0.000095585 Function value and RMS = -10088.7417663680 0.0000309170 after 31 LBFGS steps Proposed step size: 0.0000160254 New energy: -10088.7417662628 LBFGS step = 0.000016025 Function value and RMS = -10088.7417662628 0.0000143449 after 32 LBFGS steps Proposed step size: 0.0000194038 New energy: -10088.7417663587 LBFGS step = 0.000019404 Function value and RMS = -10088.7417663587 0.0000158695 after 33 LBFGS steps Proposed step size: 0.0000300357 New energy: -10088.7417662861 LBFGS step = 0.000030036 Function value and RMS = -10088.7417662861 0.0000186513 after 34 LBFGS steps Proposed step size: 0.0000784637 New energy: -10088.7417662451 LBFGS step = 0.000078464 Function value and RMS = -10088.7417662451 0.0000532308 after 35 LBFGS steps Proposed step size: 0.0000115330 New energy: -10088.7417662656 LBFGS step = 0.000011533 Function value and RMS = -10088.7417662656 0.0000161939 after 36 LBFGS steps Proposed step size: 0.0000077260 New energy: -10088.7417663066 LBFGS step = 0.000007726 Function value and RMS = -10088.7417663066 0.0000124042 after 37 LBFGS steps Proposed step size: 0.0000260601 New energy: -10088.7417663280 LBFGS step = 0.000026060 Function value and RMS = -10088.7417663280 0.0000163512 after 38 LBFGS steps Proposed step size: 0.0000440771 New energy: -10088.7417662432 LBFGS step = 0.000044077 Function value and RMS = -10088.7417662432 0.0000198520 after 39 LBFGS steps Proposed step size: 0.0001048650 New energy: -10088.7417662675 LBFGS step = 0.000104865 Function value and RMS = -10088.7417662675 0.0000566130 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004966854 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000566 Beginning of optimization cycle 163. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.76630 -7.79833 -7.73427 -10088.741770166904 -10088.741770134307 -10088.741766267456 Predicted gradient component = -0.0000162981 Function value and RMS = -7.7983287533 0.0001614113 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0104606489 ,factor on device: 0.0104606489 ,G norm: 0.0104606489 Proposed step size: 0.0010460649 D,D2,D3,E+,E-,E = -7.77654 -7.79833 -7.75476 -10088.741770167835 -10088.741770143621 -10088.741766267456 Predicted gradient component = -0.0000121072 New energy: -7.7983286179 LBFGS step = 0.000010943 Function value and RMS = -7.7983286179 0.0005775104 after 1 LBFGS steps Eigenvalue % change = 0.000001736 Proposed step size: 0.000008100 D,D2,D3,E+,E-,E = -7.74208 -7.79833 -7.68584 -10088.741770140827 -10088.741770136170 -10088.741766267456 Predicted gradient component = -0.0000023283 New energy: -7.7983287555 LBFGS step = 0.000008100 Function value and RMS = -7.7983287555 0.0000537974 after 2 LBFGS steps Eigenvalue % change = 0.000001764 Diagonal inverse Hessian elements = 0.0002169016 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798329 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798329 0.000000 0.500000 0.002092 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417663010 0.0000566130 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000048213 New energy: -10088.7417662786 LBFGS step = 0.000004821 Function value and RMS = -10088.7417662786 0.0000143158 after 1 LBFGS steps Proposed step size: 0.0000015380 New energy: -10088.7417662721 LBFGS step = 0.000001538 Function value and RMS = -10088.7417662721 0.0000113789 after 2 LBFGS steps Proposed step size: 0.0000217618 New energy: -10088.7417663028 LBFGS step = 0.000021762 Function value and RMS = -10088.7417663028 0.0000152115 after 3 LBFGS steps Proposed step size: 0.0000392459 New energy: -10088.7417662591 LBFGS step = 0.000039246 Function value and RMS = -10088.7417662591 0.0000238597 after 4 LBFGS steps Proposed step size: 0.0000594847 New energy: -10088.7417663513 LBFGS step = 0.000059485 Function value and RMS = -10088.7417663513 0.0000185136 after 5 LBFGS steps Proposed step size: 0.0000264601 New energy: -10088.7417663010 LBFGS step = 0.000026460 Function value and RMS = -10088.7417663010 0.0000131591 after 6 LBFGS steps Proposed step size: 0.0000410993 New energy: -10088.7417662917 LBFGS step = 0.000041099 Function value and RMS = -10088.7417662917 0.0000205249 after 7 LBFGS steps Proposed step size: 0.0000223214 New energy: -10088.7417662703 LBFGS step = 0.000022321 Function value and RMS = -10088.7417662703 0.0000210265 after 8 LBFGS steps Proposed step size: 0.0000161217 New energy: -10088.7417663438 LBFGS step = 0.000016122 Function value and RMS = -10088.7417663438 0.0000173107 after 9 LBFGS steps Proposed step size: 0.0000652658 New energy: -10088.7417663550 LBFGS step = 0.000065266 Function value and RMS = -10088.7417663550 0.0000257041 after 10 LBFGS steps Proposed step size: 0.0000329271 New energy: -10088.7417662665 LBFGS step = 0.000032927 Function value and RMS = -10088.7417662665 0.0000244187 after 11 LBFGS steps Proposed step size: 0.0000026628 New energy: -10088.7417662339 LBFGS step = 0.000002663 Function value and RMS = -10088.7417662339 0.0000167708 after 12 LBFGS steps Proposed step size: 0.0000374557 New energy: -10088.7417663382 LBFGS step = 0.000037456 Function value and RMS = -10088.7417663382 0.0000134342 after 13 LBFGS steps Proposed step size: 0.0000324946 New energy: -10088.7417663429 LBFGS step = 0.000032495 Function value and RMS = -10088.7417663429 0.0000166511 after 14 LBFGS steps Proposed step size: 0.0000979458 New energy: -10088.7417663587 LBFGS step = 0.000097946 Function value and RMS = -10088.7417663587 0.0000353904 after 15 LBFGS steps Proposed step size: 0.0000227874 New energy: -10088.7417663420 LBFGS step = 0.000022787 Function value and RMS = -10088.7417663420 0.0000157416 after 16 LBFGS steps Proposed step size: 0.0000048946 New energy: -10088.7417663056 LBFGS step = 0.000004895 Function value and RMS = -10088.7417663056 0.0000149790 after 17 LBFGS steps Proposed step size: 0.0000232823 New energy: -10088.7417663252 LBFGS step = 0.000023282 Function value and RMS = -10088.7417663252 0.0000187438 after 18 LBFGS steps Proposed step size: 0.0000685882 New energy: -10088.7417663736 LBFGS step = 0.000068588 Function value and RMS = -10088.7417663736 0.0000477433 after 19 LBFGS steps Proposed step size: 0.0000041769 New energy: -10088.7417662758 LBFGS step = 0.000004177 Function value and RMS = -10088.7417662758 0.0000170771 after 20 LBFGS steps Proposed step size: 0.0000194221 New energy: -10088.7417663541 LBFGS step = 0.000019422 Function value and RMS = -10088.7417663541 0.0000125552 after 21 LBFGS steps Proposed step size: 0.0000375583 New energy: -10088.7417663103 LBFGS step = 0.000037558 Function value and RMS = -10088.7417663103 0.0000161678 after 22 LBFGS steps Proposed step size: 0.0000480593 New energy: -10088.7417663401 LBFGS step = 0.000048059 Function value and RMS = -10088.7417663401 0.0000193036 after 23 LBFGS steps Proposed step size: 0.0001316644 New energy: -10088.7417663028 LBFGS step = 0.000131664 Function value and RMS = -10088.7417663028 0.0000605168 after 24 LBFGS steps Proposed step size: 0.0000347056 New energy: -10088.7417662852 LBFGS step = 0.000034706 Function value and RMS = -10088.7417662852 0.0000141427 after 25 LBFGS steps Proposed step size: 0.0000067012 New energy: -10088.7417662945 LBFGS step = 0.000006701 Function value and RMS = -10088.7417662945 0.0000122496 after 26 LBFGS steps Proposed step size: 0.0000181865 New energy: -10088.7417662935 LBFGS step = 0.000018186 Function value and RMS = -10088.7417662935 0.0000167086 after 27 LBFGS steps Proposed step size: 0.0000496568 New energy: -10088.7417663159 LBFGS step = 0.000049657 Function value and RMS = -10088.7417663159 0.0000271861 after 28 LBFGS steps Proposed step size: 0.0000850388 New energy: -10088.7417663485 LBFGS step = 0.000085039 Function value and RMS = -10088.7417663485 0.0000216016 after 29 LBFGS steps Proposed step size: 0.0000371766 New energy: -10088.7417663392 LBFGS step = 0.000037177 Function value and RMS = -10088.7417663392 0.0000145350 after 30 LBFGS steps Proposed step size: 0.0000588303 New energy: -10088.7417663150 LBFGS step = 0.000058830 Function value and RMS = -10088.7417663150 0.0000197102 after 31 LBFGS steps Proposed step size: 0.0000357348 New energy: -10088.7417663243 LBFGS step = 0.000035735 Function value and RMS = -10088.7417663243 0.0000233858 after 32 LBFGS steps Proposed step size: 0.0000382894 New energy: -10088.7417662982 LBFGS step = 0.000038289 Function value and RMS = -10088.7417662982 0.0000196238 after 33 LBFGS steps Proposed step size: 0.0000671016 New energy: -10088.7417663289 LBFGS step = 0.000067102 Function value and RMS = -10088.7417663289 0.0000435425 after 34 LBFGS steps Proposed step size: 0.0000053663 New energy: -10088.7417663736 LBFGS step = 0.000005366 Function value and RMS = -10088.7417663736 0.0000171000 after 35 LBFGS steps Proposed step size: 0.0000046386 New energy: -10088.7417663420 LBFGS step = 0.000004639 Function value and RMS = -10088.7417663420 0.0000154471 after 36 LBFGS steps Proposed step size: 0.0000426994 New energy: -10088.7417663326 LBFGS step = 0.000042699 Function value and RMS = -10088.7417663326 0.0000181635 after 37 LBFGS steps Proposed step size: 0.0000622822 New energy: -10088.7417663429 LBFGS step = 0.000062282 Function value and RMS = -10088.7417663429 0.0000305014 after 38 LBFGS steps Proposed step size: 0.0000659712 New energy: -10088.7417663364 LBFGS step = 0.000065971 Function value and RMS = -10088.7417663364 0.0000171573 after 39 LBFGS steps Proposed step size: 0.0000456032 New energy: -10088.7417663606 LBFGS step = 0.000045603 Function value and RMS = -10088.7417663606 0.0000143986 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008024785 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000144 Beginning of optimization cycle 164. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78120 -7.79835 -7.76405 -10088.741770226508 -10088.741770275868 -10088.741766360588 Predicted gradient component = 0.0000246800 Function value and RMS = -7.7983477004 0.0001731631 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0112222522 ,factor on device: 0.0112222522 ,G norm: 0.0112222522 Proposed step size: 0.0011222252 D,D2,D3,E+,E-,E = -7.77841 -7.79835 -7.75846 -10088.741770239547 -10088.741770260036 -10088.741766360588 Predicted gradient component = 0.0000102445 New energy: -7.7983475277 LBFGS step = 0.000012594 Function value and RMS = -7.7983475277 0.0006788016 after 1 LBFGS steps Eigenvalue % change = 0.000002215 Proposed step size: 0.000009572 D,D2,D3,E+,E-,E = -7.76909 -7.79835 -7.73984 -10088.741770230234 -10088.741770260036 -10088.741766360588 Predicted gradient component = 0.0000149012 New energy: -7.7983477373 LBFGS step = 0.000009572 Function value and RMS = -7.7983477373 0.0000558642 after 2 LBFGS steps Eigenvalue % change = 0.000002688 Diagonal inverse Hessian elements = 0.0002167793 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798348 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798348 0.000000 0.500000 0.003805 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417663252 0.0000143986 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000443392 New energy: -10088.7417663354 LBFGS step = 0.000044339 Function value and RMS = -10088.7417663354 0.0000222652 after 1 LBFGS steps Proposed step size: 0.0000267041 New energy: -10088.7417662889 LBFGS step = 0.000026704 Function value and RMS = -10088.7417662889 0.0000200139 after 2 LBFGS steps Proposed step size: 0.0000148241 New energy: -10088.7417663708 LBFGS step = 0.000014824 Function value and RMS = -10088.7417663708 0.0000162141 after 3 LBFGS steps Proposed step size: 0.0000398723 New energy: -10088.7417663820 LBFGS step = 0.000039872 Function value and RMS = -10088.7417663820 0.0000254261 after 4 LBFGS steps Proposed step size: 0.0000315144 New energy: -10088.7417664025 LBFGS step = 0.000031514 Function value and RMS = -10088.7417664025 0.0000201698 after 5 LBFGS steps Proposed step size: 0.0000301170 New energy: -10088.7417663457 LBFGS step = 0.000030117 Function value and RMS = -10088.7417663457 0.0000175810 after 6 LBFGS steps Proposed step size: 0.0000805559 New energy: -10088.7417662721 LBFGS step = 0.000080556 Function value and RMS = -10088.7417662721 0.0000220699 after 7 LBFGS steps Proposed step size: 0.0000559760 New energy: -10088.7417663885 LBFGS step = 0.000055976 Function value and RMS = -10088.7417663885 0.0000281220 after 8 LBFGS steps Proposed step size: 0.0000088511 New energy: -10088.7417663140 LBFGS step = 0.000008851 Function value and RMS = -10088.7417663140 0.0000187117 after 9 LBFGS steps Proposed step size: 0.0000231156 New energy: -10088.7417663215 LBFGS step = 0.000023116 Function value and RMS = -10088.7417663215 0.0000160263 after 10 LBFGS steps Proposed step size: 0.0000242783 New energy: -10088.7417663885 LBFGS step = 0.000024278 Function value and RMS = -10088.7417663885 0.0000189475 after 11 LBFGS steps Proposed step size: 0.0000778611 New energy: -10088.7417664230 LBFGS step = 0.000077861 Function value and RMS = -10088.7417664230 0.0000216605 after 12 LBFGS steps Proposed step size: 0.0000649433 New energy: -10088.7417663811 LBFGS step = 0.000064943 Function value and RMS = -10088.7417663811 0.0000311366 after 13 LBFGS steps Proposed step size: 0.0000167004 New energy: -10088.7417663820 LBFGS step = 0.000016700 Function value and RMS = -10088.7417663820 0.0000173210 after 14 LBFGS steps Proposed step size: 0.0000243653 New energy: -10088.7417663708 LBFGS step = 0.000024365 Function value and RMS = -10088.7417663708 0.0000151476 after 15 LBFGS steps Proposed step size: 0.0000300267 New energy: -10088.7417663177 LBFGS step = 0.000030027 Function value and RMS = -10088.7417663177 0.0000175504 after 16 LBFGS steps Proposed step size: 0.0000794547 New energy: -10088.7417664351 LBFGS step = 0.000079455 Function value and RMS = -10088.7417664351 0.0000414210 after 17 LBFGS steps Proposed step size: 0.0000141669 New energy: -10088.7417663299 LBFGS step = 0.000014167 Function value and RMS = -10088.7417663299 0.0000153650 after 18 LBFGS steps Proposed step size: 0.0000086415 New energy: -10088.7417662861 LBFGS step = 0.000008642 Function value and RMS = -10088.7417662861 0.0000133913 after 19 LBFGS steps Proposed step size: 0.0000293518 New energy: -10088.7417663317 LBFGS step = 0.000029352 Function value and RMS = -10088.7417663317 0.0000173174 after 20 LBFGS steps Proposed step size: 0.0000567818 New energy: -10088.7417662805 LBFGS step = 0.000056782 Function value and RMS = -10088.7417662805 0.0000268033 after 21 LBFGS steps Proposed step size: 0.0000756483 New energy: -10088.7417664006 LBFGS step = 0.000075648 Function value and RMS = -10088.7417664006 0.0000191491 after 22 LBFGS steps Proposed step size: 0.0000280552 New energy: -10088.7417664127 LBFGS step = 0.000028055 Function value and RMS = -10088.7417664127 0.0000142277 after 23 LBFGS steps Proposed step size: 0.0000504836 New energy: -10088.7417663625 LBFGS step = 0.000050484 Function value and RMS = -10088.7417663625 0.0000215432 after 24 LBFGS steps Proposed step size: 0.0000333403 New energy: -10088.7417663923 LBFGS step = 0.000033340 Function value and RMS = -10088.7417663923 0.0000243640 after 25 LBFGS steps Proposed step size: 0.0000289655 New energy: -10088.7417663680 LBFGS step = 0.000028965 Function value and RMS = -10088.7417663680 0.0000195044 after 26 LBFGS steps Proposed step size: 0.0000863720 New energy: -10088.7417663392 LBFGS step = 0.000086372 Function value and RMS = -10088.7417663392 0.0000298274 after 27 LBFGS steps Proposed step size: 0.0000331696 New energy: -10088.7417664044 LBFGS step = 0.000033170 Function value and RMS = -10088.7417664044 0.0000225596 after 28 LBFGS steps Proposed step size: 0.0000090152 New energy: -10088.7417663503 LBFGS step = 0.000009015 Function value and RMS = -10088.7417663503 0.0000185122 after 29 LBFGS steps Proposed step size: 0.0000759200 New energy: -10088.7417664230 LBFGS step = 0.000075920 Function value and RMS = -10088.7417664230 0.0000245103 after 30 LBFGS steps Proposed step size: 0.0000540141 New energy: -10088.7417663261 LBFGS step = 0.000054014 Function value and RMS = -10088.7417663261 0.0000388424 after 31 LBFGS steps Proposed step size: 0.0000037956 New energy: -10088.7417663243 LBFGS step = 0.000003796 Function value and RMS = -10088.7417663243 0.0000205484 after 32 LBFGS steps Proposed step size: 0.0000277028 New energy: -10088.7417663708 LBFGS step = 0.000027703 Function value and RMS = -10088.7417663708 0.0000142328 after 33 LBFGS steps Proposed step size: 0.0000419296 New energy: -10088.7417664528 LBFGS step = 0.000041930 Function value and RMS = -10088.7417664528 0.0000193789 after 34 LBFGS steps Proposed step size: 0.0000626616 New energy: -10088.7417664519 LBFGS step = 0.000062662 Function value and RMS = -10088.7417664519 0.0000208954 after 35 LBFGS steps Proposed step size: 0.0001335312 New energy: -10088.7417663820 LBFGS step = 0.000133531 Function value and RMS = -10088.7417663820 0.0000668646 after 36 LBFGS steps Proposed step size: 0.0000397127 New energy: -10088.7417663252 LBFGS step = 0.000039713 Function value and RMS = -10088.7417663252 0.0000190456 after 37 LBFGS steps Proposed step size: 0.0000038460 New energy: -10088.7417663755 LBFGS step = 0.000003846 Function value and RMS = -10088.7417663755 0.0000119657 after 38 LBFGS steps Proposed step size: 0.0000261164 New energy: -10088.7417663671 LBFGS step = 0.000026116 Function value and RMS = -10088.7417663671 0.0000171121 after 39 LBFGS steps Proposed step size: 0.0000617430 New energy: -10088.7417663923 LBFGS step = 0.000061743 Function value and RMS = -10088.7417663923 0.0000379140 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004458848 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000379 Beginning of optimization cycle 165. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.75792 -7.79834 -7.71749 -10088.741770252585 -10088.741770289838 -10088.741766392253 Predicted gradient component = 0.0000186265 Function value and RMS = -7.7983401848 0.0002647104 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0171551951 ,factor on device: 0.0171551951 ,G norm: 0.0171551951 Proposed step size: 0.0017155195 D,D2,D3,E+,E-,E = -7.74208 -7.79834 -7.68583 -10088.741770241410 -10088.741770285182 -10088.741766392253 Predicted gradient component = 0.0000218861 New energy: -7.7983388108 LBFGS step = 0.000029430 Function value and RMS = -7.7983388108 0.0017788060 after 1 LBFGS steps Eigenvalue % change = 0.000017620 Proposed step size: 0.000025279 D,D2,D3,E+,E-,E = -7.74954 -7.79834 -7.70073 -10088.741770233959 -10088.741770300083 -10088.741766392253 Predicted gradient component = 0.0000330620 New energy: -7.7983402153 LBFGS step = 0.000025279 Function value and RMS = -7.7983402153 0.0000576532 after 2 LBFGS steps Eigenvalue % change = 0.000018011 Diagonal inverse Hessian elements = 0.0002161418 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798340 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798340 0.000000 0.500000 0.000886 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417664099 0.0000379140 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000346358 New energy: -10088.7417664304 LBFGS step = 0.000034636 Function value and RMS = -10088.7417664304 0.0000215449 after 1 LBFGS steps Proposed step size: 0.0000655547 New energy: -10088.7417663531 LBFGS step = 0.000065555 Function value and RMS = -10088.7417663531 0.0000142740 after 2 LBFGS steps Proposed step size: 0.0000432300 New energy: -10088.7417663792 LBFGS step = 0.000043230 Function value and RMS = -10088.7417663792 0.0000167356 after 3 LBFGS steps Proposed step size: 0.0001004665 New energy: -10088.7417663131 LBFGS step = 0.000100466 Function value and RMS = -10088.7417663131 0.0000482694 after 4 LBFGS steps Proposed step size: 0.0000171826 New energy: -10088.7417664286 LBFGS step = 0.000017183 Function value and RMS = -10088.7417664286 0.0000177304 after 5 LBFGS steps Proposed step size: 0.0000071537 New energy: -10088.7417664388 LBFGS step = 0.000007154 Function value and RMS = -10088.7417664388 0.0000144534 after 6 LBFGS steps Proposed step size: 0.0000292376 New energy: -10088.7417664044 LBFGS step = 0.000029238 Function value and RMS = -10088.7417664044 0.0000179300 after 7 LBFGS steps Proposed step size: 0.0000622785 New energy: -10088.7417664593 LBFGS step = 0.000062278 Function value and RMS = -10088.7417664593 0.0000259114 after 8 LBFGS steps Proposed step size: 0.0001240328 New energy: -10088.7417663848 LBFGS step = 0.000124033 Function value and RMS = -10088.7417663848 0.0000297412 after 9 LBFGS steps Proposed step size: 0.0000068234 New energy: -10088.7417664537 LBFGS step = 0.000006823 Function value and RMS = -10088.7417664537 0.0000141340 after 10 LBFGS steps Proposed step size: 0.0000121512 New energy: -10088.7417663960 LBFGS step = 0.000012151 Function value and RMS = -10088.7417663960 0.0000163114 after 11 LBFGS steps Proposed step size: 0.0000337929 New energy: -10088.7417663764 LBFGS step = 0.000033793 Function value and RMS = -10088.7417663764 0.0000209344 after 12 LBFGS steps Proposed step size: 0.0000958421 New energy: -10088.7417664202 LBFGS step = 0.000095842 Function value and RMS = -10088.7417664202 0.0000428773 after 13 LBFGS steps Proposed step size: 0.0000251165 New energy: -10088.7417664314 LBFGS step = 0.000025117 Function value and RMS = -10088.7417664314 0.0000161367 after 14 LBFGS steps Proposed step size: 0.0000189744 New energy: -10088.7417663811 LBFGS step = 0.000018974 Function value and RMS = -10088.7417663811 0.0000144866 after 15 LBFGS steps Proposed step size: 0.0000357502 New energy: -10088.7417664016 LBFGS step = 0.000035750 Function value and RMS = -10088.7417664016 0.0000178523 after 16 LBFGS steps Proposed step size: 0.0000747363 New energy: -10088.7417664221 LBFGS step = 0.000074736 Function value and RMS = -10088.7417664221 0.0000350858 after 17 LBFGS steps Proposed step size: 0.0000505342 New energy: -10088.7417664500 LBFGS step = 0.000050534 Function value and RMS = -10088.7417664500 0.0000188343 after 18 LBFGS steps Proposed step size: 0.0000274903 New energy: -10088.7417664109 LBFGS step = 0.000027490 Function value and RMS = -10088.7417664109 0.0000145292 after 19 LBFGS steps Proposed step size: 0.0000333112 New energy: -10088.7417662805 LBFGS step = 0.000033311 Function value and RMS = -10088.7417662805 0.0000189077 after 20 LBFGS steps Proposed step size: 0.0000566044 New energy: -10088.7417663494 LBFGS step = 0.000056604 Function value and RMS = -10088.7417663494 0.0000336824 after 21 LBFGS steps Proposed step size: 0.0000251567 New energy: -10088.7417664034 LBFGS step = 0.000025157 Function value and RMS = -10088.7417664034 0.0000195799 after 22 LBFGS steps Proposed step size: 0.0000433846 New energy: -10088.7417664221 LBFGS step = 0.000043385 Function value and RMS = -10088.7417664221 0.0000155882 after 23 LBFGS steps Proposed step size: 0.0000347995 New energy: -10088.7417664044 LBFGS step = 0.000034799 Function value and RMS = -10088.7417664044 0.0000178515 after 24 LBFGS steps Proposed step size: 0.0000866330 New energy: -10088.7417664481 LBFGS step = 0.000086633 Function value and RMS = -10088.7417664481 0.0000363550 after 25 LBFGS steps Proposed step size: 0.0000294471 New energy: -10088.7417664398 LBFGS step = 0.000029447 Function value and RMS = -10088.7417664398 0.0000172311 after 26 LBFGS steps Proposed step size: 0.0000114290 New energy: -10088.7417664276 LBFGS step = 0.000011429 Function value and RMS = -10088.7417664276 0.0000151403 after 27 LBFGS steps Proposed step size: 0.0000270036 New energy: -10088.7417664565 LBFGS step = 0.000027004 Function value and RMS = -10088.7417664565 0.0000182453 after 28 LBFGS steps Proposed step size: 0.0000610649 New energy: -10088.7417663867 LBFGS step = 0.000061065 Function value and RMS = -10088.7417663867 0.0000360544 after 29 LBFGS steps Proposed step size: 0.0000274383 New energy: -10088.7417664174 LBFGS step = 0.000027438 Function value and RMS = -10088.7417664174 0.0000185132 after 30 LBFGS steps Proposed step size: 0.0000400499 New energy: -10088.7417664872 LBFGS step = 0.000040050 Function value and RMS = -10088.7417664872 0.0000149584 after 31 LBFGS steps Proposed step size: 0.0000376497 New energy: -10088.7417663978 LBFGS step = 0.000037650 Function value and RMS = -10088.7417663978 0.0000176152 after 32 LBFGS steps Proposed step size: 0.0000762932 New energy: -10088.7417664872 LBFGS step = 0.000076293 Function value and RMS = -10088.7417664872 0.0000375775 after 33 LBFGS steps Proposed step size: 0.0000487311 New energy: -10088.7417663867 LBFGS step = 0.000048731 Function value and RMS = -10088.7417663867 0.0000182394 after 34 LBFGS steps Proposed step size: 0.0000153509 New energy: -10088.7417664472 LBFGS step = 0.000015351 Function value and RMS = -10088.7417664472 0.0000147456 after 35 LBFGS steps Proposed step size: 0.0000273076 New energy: -10088.7417664584 LBFGS step = 0.000027308 Function value and RMS = -10088.7417664584 0.0000192528 after 36 LBFGS steps Proposed step size: 0.0000562360 New energy: -10088.7417664165 LBFGS step = 0.000056236 Function value and RMS = -10088.7417664165 0.0000392147 after 37 LBFGS steps Proposed step size: 0.0000179675 New energy: -10088.7417665143 LBFGS step = 0.000017968 Function value and RMS = -10088.7417665143 0.0000196716 after 38 LBFGS steps Proposed step size: 0.0000370181 New energy: -10088.7417664053 LBFGS step = 0.000037018 Function value and RMS = -10088.7417664053 0.0000150570 after 39 LBFGS steps Proposed step size: 0.0000364046 New energy: -10088.7417664807 LBFGS step = 0.000036405 Function value and RMS = -10088.7417664807 0.0000176749 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0015845047 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000177 Beginning of optimization cycle 166. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78399 -7.79826 -7.76973 -10088.741770351306 -10088.741770394146 -10088.741766480729 Predicted gradient component = 0.0000214204 Function value and RMS = -7.7982584403 0.0001061763 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0068810124 ,factor on device: 0.0068810124 ,G norm: 0.0068810124 Proposed step size: 0.0006881012 D,D2,D3,E+,E-,E = -7.78865 -7.79826 -7.77904 -10088.741770357825 -10088.741770392284 -10088.741766480729 Predicted gradient component = 0.0000172295 New energy: -7.7982584080 LBFGS step = 0.000004735 Function value and RMS = -7.7982584080 0.0002027915 after 1 LBFGS steps Eigenvalue % change = 0.000000415 Diagonal inverse Hessian elements = 0.0002187305 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798258 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798258 -0.000000 0.500000 0.000152 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417664519 0.0000176749 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000677387 New energy: -10088.7417663559 LBFGS step = 0.000067739 Function value and RMS = -10088.7417663559 0.0000206643 after 1 LBFGS steps Proposed step size: 0.0001521453 New energy: -10088.7417664044 LBFGS step = 0.000152145 Function value and RMS = -10088.7417664044 0.0000896521 after 2 LBFGS steps Proposed step size: 0.0000483916 New energy: -10088.7417664817 LBFGS step = 0.000048392 Function value and RMS = -10088.7417664817 0.0000170400 after 3 LBFGS steps Proposed step size: 0.0000035666 New energy: -10088.7417665124 LBFGS step = 0.000003567 Function value and RMS = -10088.7417665124 0.0000130552 after 4 LBFGS steps Proposed step size: 0.0000243613 New energy: -10088.7417664761 LBFGS step = 0.000024361 Function value and RMS = -10088.7417664761 0.0000169899 after 5 LBFGS steps Proposed step size: 0.0000523704 New energy: -10088.7417664416 LBFGS step = 0.000052370 Function value and RMS = -10088.7417664416 0.0000229956 after 6 LBFGS steps Proposed step size: 0.0001338037 New energy: -10088.7417664686 LBFGS step = 0.000133804 Function value and RMS = -10088.7417664686 0.0000400444 after 7 LBFGS steps Proposed step size: 0.0000098996 New energy: -10088.7417664407 LBFGS step = 0.000009900 Function value and RMS = -10088.7417664407 0.0000154332 after 8 LBFGS steps Proposed step size: 0.0000139593 New energy: -10088.7417665087 LBFGS step = 0.000013959 Function value and RMS = -10088.7417665087 0.0000159687 after 9 LBFGS steps Proposed step size: 0.0000351649 New energy: -10088.7417664947 LBFGS step = 0.000035165 Function value and RMS = -10088.7417664947 0.0000200115 after 10 LBFGS steps Proposed step size: 0.0000745313 New energy: -10088.7417663578 LBFGS step = 0.000074531 Function value and RMS = -10088.7417663578 0.0000483629 after 11 LBFGS steps Proposed step size: 0.0000258646 New energy: -10088.7417664006 LBFGS step = 0.000025865 Function value and RMS = -10088.7417664006 0.0000181731 after 12 LBFGS steps Proposed step size: 0.0000185537 New energy: -10088.7417664379 LBFGS step = 0.000018554 Function value and RMS = -10088.7417664379 0.0000138826 after 13 LBFGS steps Proposed step size: 0.0000320063 New energy: -10088.7417664630 LBFGS step = 0.000032006 Function value and RMS = -10088.7417664630 0.0000179022 after 14 LBFGS steps Proposed step size: 0.0000552259 New energy: -10088.7417664239 LBFGS step = 0.000055226 Function value and RMS = -10088.7417664239 0.0000211461 after 15 LBFGS steps Proposed step size: 0.0001264046 New energy: -10088.7417664509 LBFGS step = 0.000126405 Function value and RMS = -10088.7417664509 0.0000701629 after 16 LBFGS steps Proposed step size: 0.0000093232 New energy: -10088.7417664342 LBFGS step = 0.000009323 Function value and RMS = -10088.7417664342 0.0000173339 after 17 LBFGS steps Proposed step size: 0.0000028046 New energy: -10088.7417664826 LBFGS step = 0.000002805 Function value and RMS = -10088.7417664826 0.0000132464 after 18 LBFGS steps Proposed step size: 0.0000303978 New energy: -10088.7417664286 LBFGS step = 0.000030398 Function value and RMS = -10088.7417664286 0.0000178527 after 19 LBFGS steps Proposed step size: 0.0000502267 New energy: -10088.7417664994 LBFGS step = 0.000050227 Function value and RMS = -10088.7417664994 0.0000213222 after 20 LBFGS steps Proposed step size: 0.0001319937 New energy: -10088.7417664705 LBFGS step = 0.000131994 Function value and RMS = -10088.7417664705 0.0000607235 after 21 LBFGS steps Proposed step size: 0.0000173671 New energy: -10088.7417664658 LBFGS step = 0.000017367 Function value and RMS = -10088.7417664658 0.0000149988 after 22 LBFGS steps Proposed step size: 0.0000039834 New energy: -10088.7417664807 LBFGS step = 0.000003983 Function value and RMS = -10088.7417664807 0.0000133049 after 23 LBFGS steps Proposed step size: 0.0000331627 New energy: -10088.7417664835 LBFGS step = 0.000033163 Function value and RMS = -10088.7417664835 0.0000186370 after 24 LBFGS steps Proposed step size: 0.0000579102 New energy: -10088.7417664425 LBFGS step = 0.000057910 Function value and RMS = -10088.7417664425 0.0000264078 after 25 LBFGS steps Proposed step size: 0.0001063746 New energy: -10088.7417665021 LBFGS step = 0.000106375 Function value and RMS = -10088.7417665021 0.0000273792 after 26 LBFGS steps Proposed step size: 0.0000145883 New energy: -10088.7417664146 LBFGS step = 0.000014588 Function value and RMS = -10088.7417664146 0.0000145983 after 27 LBFGS steps Proposed step size: 0.0000237041 New energy: -10088.7417664248 LBFGS step = 0.000023704 Function value and RMS = -10088.7417664248 0.0000185738 after 28 LBFGS steps Proposed step size: 0.0000332307 New energy: -10088.7417664472 LBFGS step = 0.000033231 Function value and RMS = -10088.7417664472 0.0000219238 after 29 LBFGS steps Proposed step size: 0.0001014943 New energy: -10088.7417664845 LBFGS step = 0.000101494 Function value and RMS = -10088.7417664845 0.0000389342 after 30 LBFGS steps Proposed step size: 0.0000249820 New energy: -10088.7417665180 LBFGS step = 0.000024982 Function value and RMS = -10088.7417665180 0.0000158443 after 31 LBFGS steps Proposed step size: 0.0000126427 New energy: -10088.7417664239 LBFGS step = 0.000012643 Function value and RMS = -10088.7417664239 0.0000158413 after 32 LBFGS steps Proposed step size: 0.0000329652 New energy: -10088.7417664770 LBFGS step = 0.000032965 Function value and RMS = -10088.7417664770 0.0000200449 after 33 LBFGS steps Proposed step size: 0.0000753589 New energy: -10088.7417664314 LBFGS step = 0.000075359 Function value and RMS = -10088.7417664314 0.0000425341 after 34 LBFGS steps Proposed step size: 0.0000231480 New energy: -10088.7417664770 LBFGS step = 0.000023148 Function value and RMS = -10088.7417664770 0.0000184970 after 35 LBFGS steps Proposed step size: 0.0000255670 New energy: -10088.7417664602 LBFGS step = 0.000025567 Function value and RMS = -10088.7417664602 0.0000138214 after 36 LBFGS steps Proposed step size: 0.0000299846 New energy: -10088.7417665021 LBFGS step = 0.000029985 Function value and RMS = -10088.7417665021 0.0000176205 after 37 LBFGS steps Proposed step size: 0.0000536266 New energy: -10088.7417664723 LBFGS step = 0.000053627 Function value and RMS = -10088.7417664723 0.0000212325 after 38 LBFGS steps Proposed step size: 0.0001207038 New energy: -10088.7417665059 LBFGS step = 0.000120704 Function value and RMS = -10088.7417665059 0.0000641949 after 39 LBFGS steps Proposed step size: 0.0000162311 New energy: -10088.7417664388 LBFGS step = 0.000016231 Function value and RMS = -10088.7417664388 0.0000165637 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003025447 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000166 Beginning of optimization cycle 167. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.89016 -7.79825 -7.98208 -10088.741770386696 -10088.741770381108 -10088.741766438819 Predicted gradient component = -0.0000027940 Function value and RMS = -7.7982541418 0.0000626569 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0040606287 ,factor on device: 0.0040606287 ,G norm: 0.0040606287 Proposed step size: 0.0004060629 D,D2,D3,E+,E-,E = -7.91159 -7.79825 -8.02492 -10088.741770401597 -10088.741770387627 -10088.741766438819 Predicted gradient component = -0.0000069849 New energy: -7.7982541393 LBFGS step = 0.000001649 Function value and RMS = -7.7982541393 0.0000634453 after 1 LBFGS steps Eigenvalue % change = 0.000000032 Diagonal inverse Hessian elements = 0.0001984647 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798254 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798254 -0.000000 0.500000 0.000540 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417664472 0.0000165637 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000010936 New energy: -10088.7417664398 LBFGS step = 0.000001094 Function value and RMS = -10088.7417664398 0.0000130988 after 1 LBFGS steps Proposed step size: 0.0000260395 New energy: -10088.7417664565 LBFGS step = 0.000026040 Function value and RMS = -10088.7417664565 0.0000179277 after 2 LBFGS steps Proposed step size: 0.0000512692 New energy: -10088.7417665012 LBFGS step = 0.000051269 Function value and RMS = -10088.7417665012 0.0000205737 after 3 LBFGS steps Proposed step size: 0.0001390213 New energy: -10088.7417664351 LBFGS step = 0.000139021 Function value and RMS = -10088.7417664351 0.0000819071 after 4 LBFGS steps Proposed step size: 0.0000200344 New energy: -10088.7417665301 LBFGS step = 0.000020034 Function value and RMS = -10088.7417665301 0.0000155466 after 5 LBFGS steps Proposed step size: 0.0000071219 New energy: -10088.7417664956 LBFGS step = 0.000007122 Function value and RMS = -10088.7417664956 0.0000118106 after 6 LBFGS steps Proposed step size: 0.0000396429 New energy: -10088.7417665245 LBFGS step = 0.000039643 Function value and RMS = -10088.7417665245 0.0000157644 after 7 LBFGS steps Proposed step size: 0.0000441001 New energy: -10088.7417664854 LBFGS step = 0.000044100 Function value and RMS = -10088.7417664854 0.0000202399 after 8 LBFGS steps Proposed step size: 0.0000982900 New energy: -10088.7417665431 LBFGS step = 0.000098290 Function value and RMS = -10088.7417665431 0.0000321131 after 9 LBFGS steps Proposed step size: 0.0000069220 New energy: -10088.7417664593 LBFGS step = 0.000006922 Function value and RMS = -10088.7417664593 0.0000129513 after 10 LBFGS steps Proposed step size: 0.0000021622 New energy: -10088.7417664938 LBFGS step = 0.000002162 Function value and RMS = -10088.7417664938 0.0000143463 after 11 LBFGS steps Proposed step size: 0.0000199729 New energy: -10088.7417665077 LBFGS step = 0.000019973 Function value and RMS = -10088.7417665077 0.0000180090 after 12 LBFGS steps Proposed step size: 0.0000627238 New energy: -10088.7417665385 LBFGS step = 0.000062724 Function value and RMS = -10088.7417665385 0.0000455846 after 13 LBFGS steps Proposed step size: 0.0000270584 New energy: -10088.7417665040 LBFGS step = 0.000027058 Function value and RMS = -10088.7417665040 0.0000162555 after 14 LBFGS steps Proposed step size: 0.0000274767 New energy: -10088.7417664435 LBFGS step = 0.000027477 Function value and RMS = -10088.7417664435 0.0000121753 after 15 LBFGS steps Proposed step size: 0.0000422028 New energy: -10088.7417665254 LBFGS step = 0.000042203 Function value and RMS = -10088.7417665254 0.0000160565 after 16 LBFGS steps Proposed step size: 0.0000502245 New energy: -10088.7417664770 LBFGS step = 0.000050224 Function value and RMS = -10088.7417664770 0.0000180274 after 17 LBFGS steps Proposed step size: 0.0001039033 New energy: -10088.7417665599 LBFGS step = 0.000103903 Function value and RMS = -10088.7417665599 0.0000691890 after 18 LBFGS steps Proposed step size: 0.0000250714 New energy: -10088.7417665124 LBFGS step = 0.000025071 Function value and RMS = -10088.7417665124 0.0000146592 after 19 LBFGS steps Proposed step size: 0.0000069443 New energy: -10088.7417664677 LBFGS step = 0.000006944 Function value and RMS = -10088.7417664677 0.0000110066 after 20 LBFGS steps Proposed step size: 0.0000095372 New energy: -10088.7417665264 LBFGS step = 0.000009537 Function value and RMS = -10088.7417665264 0.0000154877 after 21 LBFGS steps Proposed step size: 0.0000348616 New energy: -10088.7417665003 LBFGS step = 0.000034862 Function value and RMS = -10088.7417665003 0.0000182379 after 22 LBFGS steps Proposed step size: 0.0001157294 New energy: -10088.7417665208 LBFGS step = 0.000115729 Function value and RMS = -10088.7417665208 0.0000633010 after 23 LBFGS steps Proposed step size: 0.0000104659 New energy: -10088.7417664621 LBFGS step = 0.000010466 Function value and RMS = -10088.7417664621 0.0000134780 after 24 LBFGS steps Proposed step size: 0.0000101934 New energy: -10088.7417664779 LBFGS step = 0.000010193 Function value and RMS = -10088.7417664779 0.0000110269 after 25 LBFGS steps Proposed step size: 0.0000386355 New energy: -10088.7417664621 LBFGS step = 0.000038635 Function value and RMS = -10088.7417664621 0.0000153312 after 26 LBFGS steps Proposed step size: 0.0000447849 New energy: -10088.7417664807 LBFGS step = 0.000044785 Function value and RMS = -10088.7417664807 0.0000203508 after 27 LBFGS steps Proposed step size: 0.0000873187 New energy: -10088.7417664984 LBFGS step = 0.000087319 Function value and RMS = -10088.7417664984 0.0000337975 after 28 LBFGS steps Proposed step size: 0.0000062956 New energy: -10088.7417665301 LBFGS step = 0.000006296 Function value and RMS = -10088.7417665301 0.0000131124 after 29 LBFGS steps Proposed step size: 0.0000050607 New energy: -10088.7417665012 LBFGS step = 0.000005061 Function value and RMS = -10088.7417665012 0.0000140247 after 30 LBFGS steps Proposed step size: 0.0000145664 New energy: -10088.7417665012 LBFGS step = 0.000014566 Function value and RMS = -10088.7417665012 0.0000176046 after 31 LBFGS steps Proposed step size: 0.0000524920 New energy: -10088.7417665171 LBFGS step = 0.000052492 Function value and RMS = -10088.7417665171 0.0000303921 after 32 LBFGS steps Proposed step size: 0.0000671956 New energy: -10088.7417665310 LBFGS step = 0.000067196 Function value and RMS = -10088.7417665310 0.0000173074 after 33 LBFGS steps Proposed step size: 0.0000332856 New energy: -10088.7417665580 LBFGS step = 0.000033286 Function value and RMS = -10088.7417665580 0.0000129328 after 34 LBFGS steps Proposed step size: 0.0000541155 New energy: -10088.7417665375 LBFGS step = 0.000054115 Function value and RMS = -10088.7417665375 0.0000220281 after 35 LBFGS steps Proposed step size: 0.0000356624 New energy: -10088.7417665245 LBFGS step = 0.000035662 Function value and RMS = -10088.7417665245 0.0000229618 after 36 LBFGS steps Proposed step size: 0.0000155775 New energy: -10088.7417664994 LBFGS step = 0.000015577 Function value and RMS = -10088.7417664994 0.0000181840 after 37 LBFGS steps Proposed step size: 0.0000414637 New energy: -10088.7417665012 LBFGS step = 0.000041464 Function value and RMS = -10088.7417665012 0.0000221338 after 38 LBFGS steps Proposed step size: 0.0000563565 New energy: -10088.7417664891 LBFGS step = 0.000056356 Function value and RMS = -10088.7417664891 0.0000353267 after 39 LBFGS steps Proposed step size: 0.0000080263 New energy: -10088.7417665282 LBFGS step = 0.000008026 Function value and RMS = -10088.7417665282 0.0000177802 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003197724 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000178 Beginning of optimization cycle 168. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.85477 -7.79827 -7.91128 -10088.741770462133 -10088.741770449094 -10088.741766528226 Predicted gradient component = -0.0000065193 Function value and RMS = -7.7982655124 0.0001595773 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0103417940 ,factor on device: 0.0103417940 ,G norm: 0.0103417940 Proposed step size: 0.0010341794 D,D2,D3,E+,E-,E = -7.80728 -7.79827 -7.81629 -10088.741770436987 -10088.741770426743 -10088.741766528226 Predicted gradient component = -0.0000051223 New energy: -7.7982653989 LBFGS step = 0.000010695 Function value and RMS = -7.7982653989 0.0005974285 after 1 LBFGS steps Eigenvalue % change = 0.000001457 Proposed step size: 0.000007976 D,D2,D3,E+,E-,E = -7.84174 -7.79827 -7.88521 -10088.741770448163 -10088.741770450026 -10088.741766528226 Predicted gradient component = 0.0000009313 New energy: -7.7982655120 LBFGS step = 0.000007976 Function value and RMS = -7.7982655120 0.0000549049 after 2 LBFGS steps Eigenvalue % change = 0.000001451 Diagonal inverse Hessian elements = 0.0002046203 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798266 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798266 -0.000000 0.500000 0.000353 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417665245 0.0000177802 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000173283 New energy: -10088.7417665180 LBFGS step = 0.000017328 Function value and RMS = -10088.7417665180 0.0000118478 after 1 LBFGS steps Proposed step size: 0.0000427802 New energy: -10088.7417665925 LBFGS step = 0.000042780 Function value and RMS = -10088.7417665925 0.0000168701 after 2 LBFGS steps Proposed step size: 0.0000568521 New energy: -10088.7417665748 LBFGS step = 0.000056852 Function value and RMS = -10088.7417665748 0.0000180072 after 3 LBFGS steps Proposed step size: 0.0001137146 New energy: -10088.7417665375 LBFGS step = 0.000113715 Function value and RMS = -10088.7417665375 0.0000392497 after 4 LBFGS steps Proposed step size: 0.0001192249 New energy: -10088.7417665021 LBFGS step = 0.000119225 Function value and RMS = -10088.7417665021 0.0000234975 after 5 LBFGS steps Proposed step size: 0.0000289391 New energy: -10088.7417664910 LBFGS step = 0.000028939 Function value and RMS = -10088.7417664910 0.0000116781 after 6 LBFGS steps Proposed step size: 0.0000134592 New energy: -10088.7417665422 LBFGS step = 0.000013459 Function value and RMS = -10088.7417665422 0.0000130529 after 7 LBFGS steps Proposed step size: 0.0000270945 New energy: -10088.7417665618 LBFGS step = 0.000027095 Function value and RMS = -10088.7417665618 0.0000230171 after 8 LBFGS steps Proposed step size: 0.0000431286 New energy: -10088.7417664938 LBFGS step = 0.000043129 Function value and RMS = -10088.7417664938 0.0000194501 after 9 LBFGS steps Proposed step size: 0.0000920878 New energy: -10088.7417665254 LBFGS step = 0.000092088 Function value and RMS = -10088.7417665254 0.0000265006 after 10 LBFGS steps Proposed step size: 0.0001001125 New energy: -10088.7417664733 LBFGS step = 0.000100113 Function value and RMS = -10088.7417664733 0.0000188699 after 11 LBFGS steps Proposed step size: 0.0000015759 New energy: -10088.7417665422 LBFGS step = 0.000001576 Function value and RMS = -10088.7417665422 0.0000142324 after 12 LBFGS steps Proposed step size: 0.0000111908 New energy: -10088.7417665767 LBFGS step = 0.000011191 Function value and RMS = -10088.7417665767 0.0000161025 after 13 LBFGS steps Proposed step size: 0.0000552222 New energy: -10088.7417665208 LBFGS step = 0.000055222 Function value and RMS = -10088.7417665208 0.0000336978 after 14 LBFGS steps Proposed step size: 0.0000078999 New energy: -10088.7417665469 LBFGS step = 0.000007900 Function value and RMS = -10088.7417665469 0.0000169697 after 15 LBFGS steps Proposed step size: 0.0000302211 New energy: -10088.7417665552 LBFGS step = 0.000030221 Function value and RMS = -10088.7417665552 0.0000136699 after 16 LBFGS steps Proposed step size: 0.0000364642 New energy: -10088.7417665450 LBFGS step = 0.000036464 Function value and RMS = -10088.7417665450 0.0000166625 after 17 LBFGS steps Proposed step size: 0.0000733524 New energy: -10088.7417665925 LBFGS step = 0.000073352 Function value and RMS = -10088.7417665925 0.0000201635 after 18 LBFGS steps Proposed step size: 0.0001451067 New energy: -10088.7417665198 LBFGS step = 0.000145107 Function value and RMS = -10088.7417665198 0.0000720693 after 19 LBFGS steps Proposed step size: 0.0000554770 New energy: -10088.7417665059 LBFGS step = 0.000055477 Function value and RMS = -10088.7417665059 0.0000134969 after 20 LBFGS steps Proposed step size: 0.0000066502 New energy: -10088.7417665021 LBFGS step = 0.000006650 Function value and RMS = -10088.7417665021 0.0000111578 after 21 LBFGS steps Proposed step size: 0.0000110218 New energy: -10088.7417665664 LBFGS step = 0.000011022 Function value and RMS = -10088.7417665664 0.0000162524 after 22 LBFGS steps Proposed step size: 0.0000301598 New energy: -10088.7417665888 LBFGS step = 0.000030160 Function value and RMS = -10088.7417665888 0.0000289308 after 23 LBFGS steps Proposed step size: 0.0000441406 New energy: -10088.7417665487 LBFGS step = 0.000044141 Function value and RMS = -10088.7417665487 0.0000169049 after 24 LBFGS steps Proposed step size: 0.0000532952 New energy: -10088.7417665115 LBFGS step = 0.000053295 Function value and RMS = -10088.7417665115 0.0000129182 after 25 LBFGS steps Proposed step size: 0.0000493353 New energy: -10088.7417665254 LBFGS step = 0.000049335 Function value and RMS = -10088.7417665254 0.0000199480 after 26 LBFGS steps Proposed step size: 0.0000592482 New energy: -10088.7417665338 LBFGS step = 0.000059248 Function value and RMS = -10088.7417665338 0.0000227102 after 27 LBFGS steps Proposed step size: 0.0000176039 New energy: -10088.7417665087 LBFGS step = 0.000017604 Function value and RMS = -10088.7417665087 0.0000160320 after 28 LBFGS steps Proposed step size: 0.0000225341 New energy: -10088.7417665310 LBFGS step = 0.000022534 Function value and RMS = -10088.7417665310 0.0000194803 after 29 LBFGS steps Proposed step size: 0.0000267787 New energy: -10088.7417665264 LBFGS step = 0.000026779 Function value and RMS = -10088.7417665264 0.0000241811 after 30 LBFGS steps Proposed step size: 0.0000151404 New energy: -10088.7417665627 LBFGS step = 0.000015140 Function value and RMS = -10088.7417665627 0.0000183487 after 31 LBFGS steps Proposed step size: 0.0000814259 New energy: -10088.7417665599 LBFGS step = 0.000081426 Function value and RMS = -10088.7417665599 0.0000177575 after 32 LBFGS steps Proposed step size: 0.0000441035 New energy: -10088.7417665757 LBFGS step = 0.000044103 Function value and RMS = -10088.7417665757 0.0000279541 after 33 LBFGS steps Proposed step size: 0.0000101496 New energy: -10088.7417665375 LBFGS step = 0.000010150 Function value and RMS = -10088.7417665375 0.0000183068 after 34 LBFGS steps Proposed step size: 0.0000410043 New energy: -10088.7417665981 LBFGS step = 0.000041004 Function value and RMS = -10088.7417665981 0.0000146485 after 35 LBFGS steps Proposed step size: 0.0000270889 New energy: -10088.7417665804 LBFGS step = 0.000027089 Function value and RMS = -10088.7417665804 0.0000162963 after 36 LBFGS steps Proposed step size: 0.0000845266 New energy: -10088.7417665850 LBFGS step = 0.000084527 Function value and RMS = -10088.7417665850 0.0000455167 after 37 LBFGS steps Proposed step size: 0.0000388596 New energy: -10088.7417665180 LBFGS step = 0.000038860 Function value and RMS = -10088.7417665180 0.0000148795 after 38 LBFGS steps Proposed step size: 0.0000089834 New energy: -10088.7417665366 LBFGS step = 0.000008983 Function value and RMS = -10088.7417665366 0.0000120955 after 39 LBFGS steps Proposed step size: 0.0000276353 New energy: -10088.7417665785 LBFGS step = 0.000027635 Function value and RMS = -10088.7417665785 0.0000147180 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0017791688 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000147 Beginning of optimization cycle 169. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77189 -7.79826 -7.74552 -10088.741770451888 -10088.741770477034 -10088.741766578518 Predicted gradient component = 0.0000125729 Function value and RMS = -7.7982556207 0.0001053386 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0068267228 ,factor on device: 0.0068267228 ,G norm: 0.0068267228 Proposed step size: 0.0006826723 D,D2,D3,E+,E-,E = -7.79424 -7.79826 -7.79022 -10088.741770469584 -10088.741770481691 -10088.741766578518 Predicted gradient component = 0.0000060536 New energy: -7.7982556024 LBFGS step = 0.000004660 Function value and RMS = -7.7982556024 0.0001972529 after 1 LBFGS steps Eigenvalue % change = 0.000000234 Diagonal inverse Hessian elements = 0.0002204629 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798256 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798256 -0.000000 0.500000 0.000266 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417666009 0.0000147180 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000501929 New energy: -10088.7417665357 LBFGS step = 0.000050193 Function value and RMS = -10088.7417665357 0.0000288632 after 1 LBFGS steps Proposed step size: 0.0000554997 New energy: -10088.7417665441 LBFGS step = 0.000055500 Function value and RMS = -10088.7417665441 0.0000162413 after 2 LBFGS steps Proposed step size: 0.0000332974 New energy: -10088.7417665198 LBFGS step = 0.000033297 Function value and RMS = -10088.7417665198 0.0000127764 after 3 LBFGS steps Proposed step size: 0.0000514417 New energy: -10088.7417666633 LBFGS step = 0.000051442 Function value and RMS = -10088.7417666633 0.0000232070 after 4 LBFGS steps Proposed step size: 0.0000377849 New energy: -10088.7417665618 LBFGS step = 0.000037785 Function value and RMS = -10088.7417665618 0.0000205423 after 5 LBFGS steps Proposed step size: 0.0000210027 New energy: -10088.7417665636 LBFGS step = 0.000021003 Function value and RMS = -10088.7417665636 0.0000162202 after 6 LBFGS steps Proposed step size: 0.0000701626 New energy: -10088.7417665534 LBFGS step = 0.000070163 Function value and RMS = -10088.7417665534 0.0000256387 after 7 LBFGS steps Proposed step size: 0.0000418376 New energy: -10088.7417666195 LBFGS step = 0.000041838 Function value and RMS = -10088.7417666195 0.0000227742 after 8 LBFGS steps Proposed step size: 0.0000084794 New energy: -10088.7417665329 LBFGS step = 0.000008479 Function value and RMS = -10088.7417665329 0.0000165977 after 9 LBFGS steps Proposed step size: 0.0000679825 New energy: -10088.7417665394 LBFGS step = 0.000067983 Function value and RMS = -10088.7417665394 0.0000150224 after 10 LBFGS steps Proposed step size: 0.0000412343 New energy: -10088.7417666512 LBFGS step = 0.000041234 Function value and RMS = -10088.7417666512 0.0000242423 after 11 LBFGS steps Proposed step size: 0.0000313766 New energy: -10088.7417666391 LBFGS step = 0.000031377 Function value and RMS = -10088.7417666391 0.0000187690 after 12 LBFGS steps Proposed step size: 0.0000750906 New energy: -10088.7417665161 LBFGS step = 0.000075091 Function value and RMS = -10088.7417665161 0.0000251520 after 13 LBFGS steps Proposed step size: 0.0000207567 New energy: -10088.7417665487 LBFGS step = 0.000020757 Function value and RMS = -10088.7417665487 0.0000210923 after 14 LBFGS steps Proposed step size: 0.0000091099 New energy: -10088.7417665794 LBFGS step = 0.000009110 Function value and RMS = -10088.7417665794 0.0000147082 after 15 LBFGS steps Proposed step size: 0.0000059815 New energy: -10088.7417665683 LBFGS step = 0.000005982 Function value and RMS = -10088.7417665683 0.0000121968 after 16 LBFGS steps Proposed step size: 0.0000406276 New energy: -10088.7417666307 LBFGS step = 0.000040628 Function value and RMS = -10088.7417666307 0.0000191968 after 17 LBFGS steps Proposed step size: 0.0000719291 New energy: -10088.7417665720 LBFGS step = 0.000071929 Function value and RMS = -10088.7417665720 0.0000166890 after 18 LBFGS steps Proposed step size: 0.0000606534 New energy: -10088.7417665171 LBFGS step = 0.000060653 Function value and RMS = -10088.7417665171 0.0000192163 after 19 LBFGS steps Proposed step size: 0.0000507709 New energy: -10088.7417665664 LBFGS step = 0.000050771 Function value and RMS = -10088.7417665664 0.0000141534 after 20 LBFGS steps Proposed step size: 0.0000232581 New energy: -10088.7417665953 LBFGS step = 0.000023258 Function value and RMS = -10088.7417665953 0.0000166493 after 21 LBFGS steps Proposed step size: 0.0000241916 New energy: -10088.7417666009 LBFGS step = 0.000024192 Function value and RMS = -10088.7417666009 0.0000250709 after 22 LBFGS steps Proposed step size: 0.0000134951 New energy: -10088.7417666055 LBFGS step = 0.000013495 Function value and RMS = -10088.7417666055 0.0000142951 after 23 LBFGS steps Proposed step size: 0.0000280000 New energy: -10088.7417665692 LBFGS step = 0.000028000 Function value and RMS = -10088.7417665692 0.0000150919 after 24 LBFGS steps Proposed step size: 0.0000410324 New energy: -10088.7417665841 LBFGS step = 0.000041032 Function value and RMS = -10088.7417665841 0.0000186583 after 25 LBFGS steps Proposed step size: 0.0000953013 New energy: -10088.7417666083 LBFGS step = 0.000095301 Function value and RMS = -10088.7417666083 0.0000291742 after 26 LBFGS steps Proposed step size: 0.0000232618 New energy: -10088.7417666269 LBFGS step = 0.000023262 Function value and RMS = -10088.7417666269 0.0000149117 after 27 LBFGS steps Proposed step size: 0.0000129149 New energy: -10088.7417665692 LBFGS step = 0.000012915 Function value and RMS = -10088.7417665692 0.0000151402 after 28 LBFGS steps Proposed step size: 0.0000208693 New energy: -10088.7417666055 LBFGS step = 0.000020869 Function value and RMS = -10088.7417666055 0.0000177180 after 29 LBFGS steps Proposed step size: 0.0000634037 New energy: -10088.7417666130 LBFGS step = 0.000063404 Function value and RMS = -10088.7417666130 0.0000469328 after 30 LBFGS steps Proposed step size: 0.0000101850 New energy: -10088.7417665888 LBFGS step = 0.000010185 Function value and RMS = -10088.7417665888 0.0000159714 after 31 LBFGS steps Proposed step size: 0.0000187513 New energy: -10088.7417665534 LBFGS step = 0.000018751 Function value and RMS = -10088.7417665534 0.0000122101 after 32 LBFGS steps Proposed step size: 0.0000391761 New energy: -10088.7417665906 LBFGS step = 0.000039176 Function value and RMS = -10088.7417665906 0.0000156798 after 33 LBFGS steps Proposed step size: 0.0000597219 New energy: -10088.7417665860 LBFGS step = 0.000059722 Function value and RMS = -10088.7417665860 0.0000205115 after 34 LBFGS steps Proposed step size: 0.0001144788 New energy: -10088.7417665878 LBFGS step = 0.000114479 Function value and RMS = -10088.7417665878 0.0000391869 after 35 LBFGS steps Proposed step size: 0.0000077253 New energy: -10088.7417666074 LBFGS step = 0.000007725 Function value and RMS = -10088.7417666074 0.0000133443 after 36 LBFGS steps Proposed step size: 0.0000040250 New energy: -10088.7417665329 LBFGS step = 0.000004025 Function value and RMS = -10088.7417665329 0.0000132690 after 37 LBFGS steps Proposed step size: 0.0000214421 New energy: -10088.7417666269 LBFGS step = 0.000021442 Function value and RMS = -10088.7417666269 0.0000172304 after 38 LBFGS steps Proposed step size: 0.0000690147 New energy: -10088.7417666223 LBFGS step = 0.000069015 Function value and RMS = -10088.7417666223 0.0000416188 after 39 LBFGS steps Proposed step size: 0.0000297777 New energy: -10088.7417665562 LBFGS step = 0.000029778 Function value and RMS = -10088.7417665562 0.0000157433 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003183421 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000157 Beginning of optimization cycle 170. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.92276 -7.79820 -8.04732 -10088.741770548746 -10088.741770486347 -10088.741766556166 Predicted gradient component = -0.0000311993 Function value and RMS = -7.7982013286 0.0001505773 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0097585213 ,factor on device: 0.0097585213 ,G norm: 0.0097585213 Proposed step size: 0.0009758521 D,D2,D3,E+,E-,E = -7.92462 -7.79820 -8.05105 -10088.741770553403 -10088.741770483553 -10088.741766556166 Predicted gradient component = -0.0000349246 New energy: -7.7982011938 LBFGS step = 0.000009523 Function value and RMS = -7.7982011938 0.0005102470 after 1 LBFGS steps Eigenvalue % change = 0.000001728 Proposed step size: 0.000006926 D,D2,D3,E+,E-,E = -7.91810 -7.79820 -8.03801 -10088.741770536639 -10088.741770493798 -10088.741766556166 Predicted gradient component = -0.0000214204 New energy: -7.7982013388 LBFGS step = 0.000006926 Function value and RMS = -7.7982013388 0.0000515404 after 2 LBFGS steps Eigenvalue % change = 0.000001859 Diagonal inverse Hessian elements = 0.0002106952 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798201 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798201 -0.000000 0.500000 0.000704 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417665431 0.0000157433 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000324173 New energy: -10088.7417666810 LBFGS step = 0.000032417 Function value and RMS = -10088.7417666810 0.0000121225 after 1 LBFGS steps Proposed step size: 0.0000465782 New energy: -10088.7417665394 LBFGS step = 0.000046578 Function value and RMS = -10088.7417665394 0.0000153370 after 2 LBFGS steps Proposed step size: 0.0000619536 New energy: -10088.7417665683 LBFGS step = 0.000061954 Function value and RMS = -10088.7417665683 0.0000184311 after 3 LBFGS steps Proposed step size: 0.0001065639 New energy: -10088.7417666409 LBFGS step = 0.000106564 Function value and RMS = -10088.7417666409 0.0000594357 after 4 LBFGS steps Proposed step size: 0.0000155184 New energy: -10088.7417665226 LBFGS step = 0.000015518 Function value and RMS = -10088.7417665226 0.0000142148 after 5 LBFGS steps Proposed step size: 0.0000102023 New energy: -10088.7417666176 LBFGS step = 0.000010202 Function value and RMS = -10088.7417666176 0.0000109578 after 6 LBFGS steps Proposed step size: 0.0000052122 New energy: -10088.7417665562 LBFGS step = 0.000005212 Function value and RMS = -10088.7417665562 0.0000148020 after 7 LBFGS steps Proposed step size: 0.0000334744 New energy: -10088.7417666400 LBFGS step = 0.000033474 Function value and RMS = -10088.7417666400 0.0000191609 after 8 LBFGS steps Proposed step size: 0.0000907982 New energy: -10088.7417665171 LBFGS step = 0.000090798 Function value and RMS = -10088.7417665171 0.0000347137 after 9 LBFGS steps Proposed step size: 0.0000179860 New energy: -10088.7417666921 LBFGS step = 0.000017986 Function value and RMS = -10088.7417666921 0.0000127423 after 10 LBFGS steps Proposed step size: 0.0000229989 New energy: -10088.7417665673 LBFGS step = 0.000022999 Function value and RMS = -10088.7417665673 0.0000130110 after 11 LBFGS steps Proposed step size: 0.0000364018 New energy: -10088.7417665692 LBFGS step = 0.000036402 Function value and RMS = -10088.7417665692 0.0000167764 after 12 LBFGS steps Proposed step size: 0.0000574531 New energy: -10088.7417666223 LBFGS step = 0.000057453 Function value and RMS = -10088.7417666223 0.0000294966 after 13 LBFGS steps Proposed step size: 0.0000491923 New energy: -10088.7417665916 LBFGS step = 0.000049192 Function value and RMS = -10088.7417665916 0.0000156253 after 14 LBFGS steps Proposed step size: 0.0000097958 New energy: -10088.7417666130 LBFGS step = 0.000009796 Function value and RMS = -10088.7417666130 0.0000119691 after 15 LBFGS steps Proposed step size: 0.0000179992 New energy: -10088.7417665999 LBFGS step = 0.000017999 Function value and RMS = -10088.7417665999 0.0000173678 after 16 LBFGS steps Proposed step size: 0.0000394469 New energy: -10088.7417666009 LBFGS step = 0.000039447 Function value and RMS = -10088.7417666009 0.0000263147 after 17 LBFGS steps Proposed step size: 0.0000274146 New energy: -10088.7417666893 LBFGS step = 0.000027415 Function value and RMS = -10088.7417666893 0.0000173859 after 18 LBFGS steps Proposed step size: 0.0000665415 New energy: -10088.7417664947 LBFGS step = 0.000066541 Function value and RMS = -10088.7417664947 0.0000130032 after 19 LBFGS steps Proposed step size: 0.0000361087 New energy: -10088.7417665701 LBFGS step = 0.000036109 Function value and RMS = -10088.7417665701 0.0000161350 after 20 LBFGS steps Proposed step size: 0.0000666632 New energy: -10088.7417665673 LBFGS step = 0.000066663 Function value and RMS = -10088.7417665673 0.0000174796 after 21 LBFGS steps Proposed step size: 0.0000434092 New energy: -10088.7417665785 LBFGS step = 0.000043409 Function value and RMS = -10088.7417665785 0.0000200504 after 22 LBFGS steps Proposed step size: 0.0000219528 New energy: -10088.7417666214 LBFGS step = 0.000021953 Function value and RMS = -10088.7417666214 0.0000146769 after 23 LBFGS steps Proposed step size: 0.0000044238 New energy: -10088.7417665850 LBFGS step = 0.000004424 Function value and RMS = -10088.7417665850 0.0000131692 after 24 LBFGS steps Proposed step size: 0.0000211401 New energy: -10088.7417666279 LBFGS step = 0.000021140 Function value and RMS = -10088.7417666279 0.0000151596 after 25 LBFGS steps Proposed step size: 0.0000552105 New energy: -10088.7417665906 LBFGS step = 0.000055211 Function value and RMS = -10088.7417665906 0.0000283195 after 26 LBFGS steps Proposed step size: 0.0000253567 New energy: -10088.7417666260 LBFGS step = 0.000025357 Function value and RMS = -10088.7417666260 0.0000123284 after 27 LBFGS steps Proposed step size: 0.0000280428 New energy: -10088.7417666363 LBFGS step = 0.000028043 Function value and RMS = -10088.7417666363 0.0000119455 after 28 LBFGS steps Proposed step size: 0.0000385338 New energy: -10088.7417666595 LBFGS step = 0.000038534 Function value and RMS = -10088.7417666595 0.0000147843 after 29 LBFGS steps Proposed step size: 0.0000600785 New energy: -10088.7417666391 LBFGS step = 0.000060078 Function value and RMS = -10088.7417666391 0.0000331036 after 30 LBFGS steps Proposed step size: 0.0000157578 New energy: -10088.7417666344 LBFGS step = 0.000015758 Function value and RMS = -10088.7417666344 0.0000135691 after 31 LBFGS steps Proposed step size: 0.0000030906 New energy: -10088.7417666521 LBFGS step = 0.000003091 Function value and RMS = -10088.7417666521 0.0000108226 after 32 LBFGS steps Proposed step size: 0.0000114407 New energy: -10088.7417666083 LBFGS step = 0.000011441 Function value and RMS = -10088.7417666083 0.0000137289 after 33 LBFGS steps Proposed step size: 0.0000368814 New energy: -10088.7417666046 LBFGS step = 0.000036881 Function value and RMS = -10088.7417666046 0.0000205804 after 34 LBFGS steps Proposed step size: 0.0000548343 New energy: -10088.7417666605 LBFGS step = 0.000054834 Function value and RMS = -10088.7417666605 0.0000163784 after 35 LBFGS steps Proposed step size: 0.0000168180 New energy: -10088.7417665999 LBFGS step = 0.000016818 Function value and RMS = -10088.7417665999 0.0000103898 after 36 LBFGS steps Proposed step size: 0.0000281050 New energy: -10088.7417666484 LBFGS step = 0.000028105 Function value and RMS = -10088.7417666484 0.0000136697 after 37 LBFGS steps Proposed step size: 0.0000234429 New energy: -10088.7417665776 LBFGS step = 0.000023443 Function value and RMS = -10088.7417665776 0.0000195564 after 38 LBFGS steps Proposed step size: 0.0000243343 New energy: -10088.7417666391 LBFGS step = 0.000024334 Function value and RMS = -10088.7417666391 0.0000147134 after 39 LBFGS steps Proposed step size: 0.0000399823 New energy: -10088.7417665832 LBFGS step = 0.000039982 Function value and RMS = -10088.7417665832 0.0000192061 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007210160 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000192 Beginning of optimization cycle 171. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.85012 -7.79819 -7.90204 -10088.741770519875 -10088.741770496592 -10088.741766583174 Predicted gradient component = -0.0000116415 Function value and RMS = -7.7981940873 0.0001051696 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0068157660 ,factor on device: 0.0068157660 ,G norm: 0.0068157660 Proposed step size: 0.0006815766 D,D2,D3,E+,E-,E = -7.86316 -7.79819 -7.92812 -10088.741770505905 -10088.741770523600 -10088.741766583174 Predicted gradient component = 0.0000088476 New energy: -7.7981940766 LBFGS step = 0.000004645 Function value and RMS = -7.7981940766 0.0002064736 after 1 LBFGS steps Eigenvalue % change = 0.000000137 Diagonal inverse Hessian elements = 0.0002165261 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798194 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798194 -0.000000 0.500000 0.000407 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417665794 0.0000192061 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000282562 New energy: -10088.7417666474 LBFGS step = 0.000028256 Function value and RMS = -10088.7417666474 0.0000179659 after 1 LBFGS steps Proposed step size: 0.0000065260 New energy: -10088.7417666139 LBFGS step = 0.000006526 Function value and RMS = -10088.7417666139 0.0000146697 after 2 LBFGS steps Proposed step size: 0.0000424514 New energy: -10088.7417666251 LBFGS step = 0.000042451 Function value and RMS = -10088.7417666251 0.0000213763 after 3 LBFGS steps Proposed step size: 0.0000370895 New energy: -10088.7417666093 LBFGS step = 0.000037089 Function value and RMS = -10088.7417666093 0.0000233725 after 4 LBFGS steps Proposed step size: 0.0000101467 New energy: -10088.7417666148 LBFGS step = 0.000010147 Function value and RMS = -10088.7417666148 0.0000154440 after 5 LBFGS steps Proposed step size: 0.0000465485 New energy: -10088.7417666465 LBFGS step = 0.000046548 Function value and RMS = -10088.7417666465 0.0000124211 after 6 LBFGS steps Proposed step size: 0.0000345758 New energy: -10088.7417665878 LBFGS step = 0.000034576 Function value and RMS = -10088.7417665878 0.0000150742 after 7 LBFGS steps Proposed step size: 0.0000846829 New energy: -10088.7417666344 LBFGS step = 0.000084683 Function value and RMS = -10088.7417666344 0.0000478458 after 8 LBFGS steps Proposed step size: 0.0000046134 New energy: -10088.7417666223 LBFGS step = 0.000004613 Function value and RMS = -10088.7417666223 0.0000146446 after 9 LBFGS steps Proposed step size: 0.0000016865 New energy: -10088.7417666437 LBFGS step = 0.000001686 Function value and RMS = -10088.7417666437 0.0000113417 after 10 LBFGS steps Proposed step size: 0.0000190656 New energy: -10088.7417666456 LBFGS step = 0.000019066 Function value and RMS = -10088.7417666456 0.0000152455 after 11 LBFGS steps Proposed step size: 0.0000392105 New energy: -10088.7417667229 LBFGS step = 0.000039210 Function value and RMS = -10088.7417667229 0.0000232349 after 12 LBFGS steps Proposed step size: 0.0000591764 New energy: -10088.7417666595 LBFGS step = 0.000059176 Function value and RMS = -10088.7417666595 0.0000160861 after 13 LBFGS steps Proposed step size: 0.0000330827 New energy: -10088.7417666782 LBFGS step = 0.000033083 Function value and RMS = -10088.7417666782 0.0000134901 after 14 LBFGS steps Proposed step size: 0.0000517399 New energy: -10088.7417665971 LBFGS step = 0.000051740 Function value and RMS = -10088.7417665971 0.0000201604 after 15 LBFGS steps Proposed step size: 0.0000200936 New energy: -10088.7417666148 LBFGS step = 0.000020094 Function value and RMS = -10088.7417666148 0.0000185565 after 16 LBFGS steps Proposed step size: 0.0000212433 New energy: -10088.7417666847 LBFGS step = 0.000021243 Function value and RMS = -10088.7417666847 0.0000167300 after 17 LBFGS steps Proposed step size: 0.0000503662 New energy: -10088.7417666325 LBFGS step = 0.000050366 Function value and RMS = -10088.7417666325 0.0000252795 after 18 LBFGS steps Proposed step size: 0.0000359191 New energy: -10088.7417665822 LBFGS step = 0.000035919 Function value and RMS = -10088.7417665822 0.0000191109 after 19 LBFGS steps Proposed step size: 0.0000187151 New energy: -10088.7417665431 LBFGS step = 0.000018715 Function value and RMS = -10088.7417665431 0.0000162139 after 20 LBFGS steps Proposed step size: 0.0000711392 New energy: -10088.7417666689 LBFGS step = 0.000071139 Function value and RMS = -10088.7417666689 0.0000225682 after 21 LBFGS steps Proposed step size: 0.0000465750 New energy: -10088.7417666595 LBFGS step = 0.000046575 Function value and RMS = -10088.7417666595 0.0000283672 after 22 LBFGS steps Proposed step size: 0.0000028561 New energy: -10088.7417666344 LBFGS step = 0.000002856 Function value and RMS = -10088.7417666344 0.0000171212 after 23 LBFGS steps Proposed step size: 0.0000266926 New energy: -10088.7417666623 LBFGS step = 0.000026693 Function value and RMS = -10088.7417666623 0.0000139521 after 24 LBFGS steps Proposed step size: 0.0000266411 New energy: -10088.7417666586 LBFGS step = 0.000026641 Function value and RMS = -10088.7417666586 0.0000159773 after 25 LBFGS steps Proposed step size: 0.0000753766 New energy: -10088.7417666158 LBFGS step = 0.000075377 Function value and RMS = -10088.7417666158 0.0000330256 after 26 LBFGS steps Proposed step size: 0.0000686973 New energy: -10088.7417666754 LBFGS step = 0.000068697 Function value and RMS = -10088.7417666754 0.0000175530 after 27 LBFGS steps Proposed step size: 0.0000026834 New energy: -10088.7417665692 LBFGS step = 0.000002683 Function value and RMS = -10088.7417665692 0.0000120648 after 28 LBFGS steps Proposed step size: 0.0000140451 New energy: -10088.7417666195 LBFGS step = 0.000014045 Function value and RMS = -10088.7417666195 0.0000154581 after 29 LBFGS steps Proposed step size: 0.0000382495 New energy: -10088.7417666791 LBFGS step = 0.000038249 Function value and RMS = -10088.7417666791 0.0000285840 after 30 LBFGS steps Proposed step size: 0.0000209969 New energy: -10088.7417667462 LBFGS step = 0.000020997 Function value and RMS = -10088.7417667462 0.0000170928 after 31 LBFGS steps Proposed step size: 0.0000556417 New energy: -10088.7417666595 LBFGS step = 0.000055642 Function value and RMS = -10088.7417666595 0.0000134538 after 32 LBFGS steps Proposed step size: 0.0000341571 New energy: -10088.7417666139 LBFGS step = 0.000034157 Function value and RMS = -10088.7417666139 0.0000154863 after 33 LBFGS steps Proposed step size: 0.0001062722 New energy: -10088.7417666996 LBFGS step = 0.000106272 Function value and RMS = -10088.7417666996 0.0000420222 after 34 LBFGS steps Proposed step size: 0.0000179866 New energy: -10088.7417666418 LBFGS step = 0.000017987 Function value and RMS = -10088.7417666418 0.0000144392 after 35 LBFGS steps Proposed step size: 0.0000065722 New energy: -10088.7417666577 LBFGS step = 0.000006572 Function value and RMS = -10088.7417666577 0.0000118623 after 36 LBFGS steps Proposed step size: 0.0000138298 New energy: -10088.7417666083 LBFGS step = 0.000013830 Function value and RMS = -10088.7417666083 0.0000148117 after 37 LBFGS steps Proposed step size: 0.0000446794 New energy: -10088.7417666921 LBFGS step = 0.000044679 Function value and RMS = -10088.7417666921 0.0000258827 after 38 LBFGS steps Proposed step size: 0.0000528251 New energy: -10088.7417666288 LBFGS step = 0.000052825 Function value and RMS = -10088.7417666288 0.0000164993 after 39 LBFGS steps Proposed step size: 0.0000550750 New energy: -10088.7417666642 LBFGS step = 0.000055075 Function value and RMS = -10088.7417666642 0.0000133159 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008111244 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000133 Beginning of optimization cycle 172. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.73743 -7.79816 -7.67670 -10088.741770522669 -10088.741770543158 -10088.741766664200 Predicted gradient component = 0.0000102445 Function value and RMS = -7.7981580713 0.0000640769 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0041526592 ,factor on device: 0.0041526592 ,G norm: 0.0041526592 Proposed step size: 0.0004152659 D,D2,D3,E+,E-,E = -7.69831 -7.79816 -7.59847 -10088.741770520806 -10088.741770505905 -10088.741766664200 Predicted gradient component = -0.0000074506 New energy: -7.7981580779 LBFGS step = 0.000001724 Function value and RMS = -7.7981580779 0.0000652823 after 1 LBFGS steps Eigenvalue % change = 0.000000084 Diagonal inverse Hessian elements = 0.0002030948 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798158 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798158 -0.000000 0.500000 0.001275 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417666698 0.0000133159 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000700923 New energy: -10088.7417666828 LBFGS step = 0.000070092 Function value and RMS = -10088.7417666828 0.0000214345 after 1 LBFGS steps Proposed step size: 0.0000327275 New energy: -10088.7417666670 LBFGS step = 0.000032727 Function value and RMS = -10088.7417666670 0.0000180159 after 2 LBFGS steps Proposed step size: 0.0000265542 New energy: -10088.7417666847 LBFGS step = 0.000026554 Function value and RMS = -10088.7417666847 0.0000160869 after 3 LBFGS steps Proposed step size: 0.0000411077 New energy: -10088.7417665962 LBFGS step = 0.000041108 Function value and RMS = -10088.7417665962 0.0000250317 after 4 LBFGS steps Proposed step size: 0.0000326481 New energy: -10088.7417666893 LBFGS step = 0.000032648 Function value and RMS = -10088.7417666893 0.0000160886 after 5 LBFGS steps Proposed step size: 0.0000222625 New energy: -10088.7417666484 LBFGS step = 0.000022262 Function value and RMS = -10088.7417666484 0.0000152559 after 6 LBFGS steps Proposed step size: 0.0000702273 New energy: -10088.7417666847 LBFGS step = 0.000070227 Function value and RMS = -10088.7417666847 0.0000225425 after 7 LBFGS steps Proposed step size: 0.0000668255 New energy: -10088.7417666661 LBFGS step = 0.000066825 Function value and RMS = -10088.7417666661 0.0000297133 after 8 LBFGS steps Proposed step size: 0.0000046060 New energy: -10088.7417667750 LBFGS step = 0.000004606 Function value and RMS = -10088.7417667750 0.0000162522 after 9 LBFGS steps Proposed step size: 0.0000296169 New energy: -10088.7417665981 LBFGS step = 0.000029617 Function value and RMS = -10088.7417665981 0.0000144342 after 10 LBFGS steps Proposed step size: 0.0000339157 New energy: -10088.7417666540 LBFGS step = 0.000033916 Function value and RMS = -10088.7417666540 0.0000172920 after 11 LBFGS steps Proposed step size: 0.0000764117 New energy: -10088.7417666353 LBFGS step = 0.000076412 Function value and RMS = -10088.7417666353 0.0000238116 after 12 LBFGS steps Proposed step size: 0.0001324592 New energy: -10088.7417666744 LBFGS step = 0.000132459 Function value and RMS = -10088.7417666744 0.0000409304 after 13 LBFGS steps Proposed step size: 0.0000264406 New energy: -10088.7417666493 LBFGS step = 0.000026441 Function value and RMS = -10088.7417666493 0.0000128457 after 14 LBFGS steps Proposed step size: 0.0000020720 New energy: -10088.7417666512 LBFGS step = 0.000002072 Function value and RMS = -10088.7417666512 0.0000130059 after 15 LBFGS steps Proposed step size: 0.0000234167 New energy: -10088.7417666484 LBFGS step = 0.000023417 Function value and RMS = -10088.7417666484 0.0000171882 after 16 LBFGS steps Proposed step size: 0.0000713770 New energy: -10088.7417666689 LBFGS step = 0.000071377 Function value and RMS = -10088.7417666689 0.0000370381 after 17 LBFGS steps Proposed step size: 0.0000497347 New energy: -10088.7417666744 LBFGS step = 0.000049735 Function value and RMS = -10088.7417666744 0.0000167565 after 18 LBFGS steps Proposed step size: 0.0000375152 New energy: -10088.7417666484 LBFGS step = 0.000037515 Function value and RMS = -10088.7417666484 0.0000128694 after 19 LBFGS steps Proposed step size: 0.0000479535 New energy: -10088.7417666828 LBFGS step = 0.000047954 Function value and RMS = -10088.7417666828 0.0000162454 after 20 LBFGS steps Proposed step size: 0.0000605352 New energy: -10088.7417666335 LBFGS step = 0.000060535 Function value and RMS = -10088.7417666335 0.0000272782 after 21 LBFGS steps Proposed step size: 0.0000440995 New energy: -10088.7417666735 LBFGS step = 0.000044099 Function value and RMS = -10088.7417666735 0.0000177191 after 22 LBFGS steps Proposed step size: 0.0000223905 New energy: -10088.7417666968 LBFGS step = 0.000022391 Function value and RMS = -10088.7417666968 0.0000136177 after 23 LBFGS steps Proposed step size: 0.0000216853 New energy: -10088.7417666726 LBFGS step = 0.000021685 Function value and RMS = -10088.7417666726 0.0000223226 after 24 LBFGS steps Proposed step size: 0.0000255589 New energy: -10088.7417666810 LBFGS step = 0.000025559 Function value and RMS = -10088.7417666810 0.0000194814 after 25 LBFGS steps Proposed step size: 0.0000382091 New energy: -10088.7417666847 LBFGS step = 0.000038209 Function value and RMS = -10088.7417666847 0.0000172662 after 26 LBFGS steps Proposed step size: 0.0000974008 New energy: -10088.7417666987 LBFGS step = 0.000097401 Function value and RMS = -10088.7417666987 0.0000322894 after 27 LBFGS steps Proposed step size: 0.0000441758 New energy: -10088.7417666549 LBFGS step = 0.000044176 Function value and RMS = -10088.7417666549 0.0000181998 after 28 LBFGS steps Proposed step size: 0.0000113234 New energy: -10088.7417667368 LBFGS step = 0.000011323 Function value and RMS = -10088.7417667368 0.0000162345 after 29 LBFGS steps Proposed step size: 0.0000554277 New energy: -10088.7417667536 LBFGS step = 0.000055428 Function value and RMS = -10088.7417667536 0.0000218614 after 30 LBFGS steps Proposed step size: 0.0000737041 New energy: -10088.7417666102 LBFGS step = 0.000073704 Function value and RMS = -10088.7417666102 0.0000390409 after 31 LBFGS steps Proposed step size: 0.0000096667 New energy: -10088.7417666866 LBFGS step = 0.000009667 Function value and RMS = -10088.7417666866 0.0000168239 after 32 LBFGS steps Proposed step size: 0.0000144272 New energy: -10088.7417666726 LBFGS step = 0.000014427 Function value and RMS = -10088.7417666726 0.0000120014 after 33 LBFGS steps Proposed step size: 0.0000403554 New energy: -10088.7417666418 LBFGS step = 0.000040355 Function value and RMS = -10088.7417666418 0.0000175060 after 34 LBFGS steps Proposed step size: 0.0000632149 New energy: -10088.7417666418 LBFGS step = 0.000063215 Function value and RMS = -10088.7417666418 0.0000193733 after 35 LBFGS steps Proposed step size: 0.0001219230 New energy: -10088.7417666921 LBFGS step = 0.000121923 Function value and RMS = -10088.7417666921 0.0000661619 after 36 LBFGS steps Proposed step size: 0.0000242678 New energy: -10088.7417667219 LBFGS step = 0.000024268 Function value and RMS = -10088.7417667219 0.0000177052 after 37 LBFGS steps Proposed step size: 0.0000059738 New energy: -10088.7417667210 LBFGS step = 0.000005974 Function value and RMS = -10088.7417667210 0.0000110847 after 38 LBFGS steps Proposed step size: 0.0000286360 New energy: -10088.7417666782 LBFGS step = 0.000028636 Function value and RMS = -10088.7417666782 0.0000147376 after 39 LBFGS steps Proposed step size: 0.0000417544 New energy: -10088.7417667294 LBFGS step = 0.000041754 Function value and RMS = -10088.7417667294 0.0000167044 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0018301914 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000167 Beginning of optimization cycle 173. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.79144 -7.79818 -7.78471 -10088.741770623252 -10088.741770626977 -10088.741766729392 Predicted gradient component = 0.0000018626 Function value and RMS = -7.7981766809 0.0002731980 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0177052542 ,factor on device: 0.0177052542 ,G norm: 0.0177052542 Proposed step size: 0.0017705254 D,D2,D3,E+,E-,E = -7.77934 -7.79818 -7.76050 -10088.741770619527 -10088.741770618595 -10088.741766729392 Predicted gradient component = -0.0000004657 New energy: -7.7981750196 LBFGS step = 0.000031348 Function value and RMS = -7.7981750196 0.0019696065 after 1 LBFGS steps Eigenvalue % change = 0.000021304 Proposed step size: 0.000027291 D,D2,D3,E+,E-,E = -7.78865 -7.79818 -7.77912 -10088.741770625114 -10088.741770622320 -10088.741766729392 Predicted gradient component = -0.0000013970 New energy: -7.7981767255 LBFGS step = 0.000027291 Function value and RMS = -7.7981767255 0.0000487870 after 2 LBFGS steps Eigenvalue % change = 0.000021876 Diagonal inverse Hessian elements = 0.0002112371 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798177 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798177 0.000000 0.500000 0.003379 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417666987 0.0000167044 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001296321 New energy: -10088.7417666120 LBFGS step = 0.000129632 Function value and RMS = -10088.7417666120 0.0000666054 after 1 LBFGS steps Proposed step size: 0.0000095733 New energy: -10088.7417666754 LBFGS step = 0.000009573 Function value and RMS = -10088.7417666754 0.0000135902 after 2 LBFGS steps Proposed step size: 0.0000026652 New energy: -10088.7417666828 LBFGS step = 0.000002665 Function value and RMS = -10088.7417666828 0.0000117129 after 3 LBFGS steps Proposed step size: 0.0000346818 New energy: -10088.7417667592 LBFGS step = 0.000034682 Function value and RMS = -10088.7417667592 0.0000151175 after 4 LBFGS steps Proposed step size: 0.0000687709 New energy: -10088.7417667201 LBFGS step = 0.000068771 Function value and RMS = -10088.7417667201 0.0000396108 after 5 LBFGS steps Proposed step size: 0.0000347684 New energy: -10088.7417667015 LBFGS step = 0.000034768 Function value and RMS = -10088.7417667015 0.0000170909 after 6 LBFGS steps Proposed step size: 0.0000341517 New energy: -10088.7417666847 LBFGS step = 0.000034152 Function value and RMS = -10088.7417666847 0.0000131775 after 7 LBFGS steps Proposed step size: 0.0000421326 New energy: -10088.7417667480 LBFGS step = 0.000042133 Function value and RMS = -10088.7417667480 0.0000160137 after 8 LBFGS steps Proposed step size: 0.0000729753 New energy: -10088.7417667769 LBFGS step = 0.000072975 Function value and RMS = -10088.7417667769 0.0000254615 after 9 LBFGS steps Proposed step size: 0.0000906276 New energy: -10088.7417667191 LBFGS step = 0.000090628 Function value and RMS = -10088.7417667191 0.0000213360 after 10 LBFGS steps Proposed step size: 0.0000067927 New energy: -10088.7417667359 LBFGS step = 0.000006793 Function value and RMS = -10088.7417667359 0.0000134407 after 11 LBFGS steps Proposed step size: 0.0000156092 New energy: -10088.7417667089 LBFGS step = 0.000015609 Function value and RMS = -10088.7417667089 0.0000170547 after 12 LBFGS steps Proposed step size: 0.0000283726 New energy: -10088.7417667601 LBFGS step = 0.000028373 Function value and RMS = -10088.7417667601 0.0000236840 after 13 LBFGS steps Proposed step size: 0.0000517965 New energy: -10088.7417666912 LBFGS step = 0.000051796 Function value and RMS = -10088.7417666912 0.0000181130 after 14 LBFGS steps Proposed step size: 0.0001092080 New energy: -10088.7417666828 LBFGS step = 0.000109208 Function value and RMS = -10088.7417666828 0.0000326485 after 15 LBFGS steps Proposed step size: 0.0000397436 New energy: -10088.7417666847 LBFGS step = 0.000039744 Function value and RMS = -10088.7417666847 0.0000165606 after 16 LBFGS steps Proposed step size: 0.0000017275 New energy: -10088.7417666921 LBFGS step = 0.000001727 Function value and RMS = -10088.7417666921 0.0000152246 after 17 LBFGS steps Proposed step size: 0.0000465435 New energy: -10088.7417666875 LBFGS step = 0.000046544 Function value and RMS = -10088.7417666875 0.0000291276 after 18 LBFGS steps Proposed step size: 0.0000587457 New energy: -10088.7417667648 LBFGS step = 0.000058746 Function value and RMS = -10088.7417667648 0.0000290336 after 19 LBFGS steps Proposed step size: 0.0000015051 New energy: -10088.7417667201 LBFGS step = 0.000001505 Function value and RMS = -10088.7417667201 0.0000136432 after 20 LBFGS steps Proposed step size: 0.0000224782 New energy: -10088.7417667247 LBFGS step = 0.000022478 Function value and RMS = -10088.7417667247 0.0000117420 after 21 LBFGS steps Proposed step size: 0.0000401546 New energy: -10088.7417667154 LBFGS step = 0.000040155 Function value and RMS = -10088.7417667154 0.0000157750 after 22 LBFGS steps Proposed step size: 0.0000669080 New energy: -10088.7417666633 LBFGS step = 0.000066908 Function value and RMS = -10088.7417666633 0.0000300496 after 23 LBFGS steps Proposed step size: 0.0000680091 New energy: -10088.7417667350 LBFGS step = 0.000068009 Function value and RMS = -10088.7417667350 0.0000169248 after 24 LBFGS steps Proposed step size: 0.0000132147 New energy: -10088.7417666996 LBFGS step = 0.000013215 Function value and RMS = -10088.7417666996 0.0000129122 after 25 LBFGS steps Proposed step size: 0.0000272079 New energy: -10088.7417667136 LBFGS step = 0.000027208 Function value and RMS = -10088.7417667136 0.0000225845 after 26 LBFGS steps Proposed step size: 0.0000389133 New energy: -10088.7417667154 LBFGS step = 0.000038913 Function value and RMS = -10088.7417667154 0.0000255073 after 27 LBFGS steps Proposed step size: 0.0000179976 New energy: -10088.7417667229 LBFGS step = 0.000017998 Function value and RMS = -10088.7417667229 0.0000173629 after 28 LBFGS steps Proposed step size: 0.0000684338 New energy: -10088.7417667620 LBFGS step = 0.000068434 Function value and RMS = -10088.7417667620 0.0000149744 after 29 LBFGS steps Proposed step size: 0.0000393795 New energy: -10088.7417668402 LBFGS step = 0.000039380 Function value and RMS = -10088.7417668402 0.0000215024 after 30 LBFGS steps Proposed step size: 0.0000472703 New energy: -10088.7417667005 LBFGS step = 0.000047270 Function value and RMS = -10088.7417667005 0.0000188726 after 31 LBFGS steps Proposed step size: 0.0001009398 New energy: -10088.7417667145 LBFGS step = 0.000100940 Function value and RMS = -10088.7417667145 0.0000508381 after 32 LBFGS steps Proposed step size: 0.0000088713 New energy: -10088.7417667098 LBFGS step = 0.000008871 Function value and RMS = -10088.7417667098 0.0000141709 after 33 LBFGS steps Proposed step size: 0.0000088994 New energy: -10088.7417667042 LBFGS step = 0.000008899 Function value and RMS = -10088.7417667042 0.0000120838 after 34 LBFGS steps Proposed step size: 0.0000202806 New energy: -10088.7417666949 LBFGS step = 0.000020281 Function value and RMS = -10088.7417666949 0.0000156265 after 35 LBFGS steps Proposed step size: 0.0000589328 New energy: -10088.7417666502 LBFGS step = 0.000058933 Function value and RMS = -10088.7417666502 0.0000400837 after 36 LBFGS steps Proposed step size: 0.0000346418 New energy: -10088.7417666828 LBFGS step = 0.000034642 Function value and RMS = -10088.7417666828 0.0000180397 after 37 LBFGS steps Proposed step size: 0.0000503905 New energy: -10088.7417667219 LBFGS step = 0.000050390 Function value and RMS = -10088.7417667219 0.0000125442 after 38 LBFGS steps Proposed step size: 0.0000478063 New energy: -10088.7417666996 LBFGS step = 0.000047806 Function value and RMS = -10088.7417666996 0.0000149964 after 39 LBFGS steps Proposed step size: 0.0000630825 New energy: -10088.7417667611 LBFGS step = 0.000063082 Function value and RMS = -10088.7417667611 0.0000258099 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006820452 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000258 Beginning of optimization cycle 174. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80635 -7.79824 -7.81445 -10088.741770650260 -10088.741770678200 -10088.741766761057 Predicted gradient component = 0.0000139698 Function value and RMS = -7.7982429114 0.0001233541 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0079942587 ,factor on device: 0.0079942587 ,G norm: 0.0079942587 Proposed step size: 0.0007994259 D,D2,D3,E+,E-,E = -7.78958 -7.79824 -7.78092 -10088.741770662367 -10088.741770649329 -10088.741766761057 Predicted gradient component = -0.0000065193 New energy: -7.7982428740 LBFGS step = 0.000006391 Function value and RMS = -7.7982428740 0.0003059022 after 1 LBFGS steps Eigenvalue % change = 0.000000480 Proposed step size: 0.000004037 D,D2,D3,E+,E-,E = -7.76630 -7.79824 -7.73435 -10088.741770626977 -10088.741770661436 -10088.741766761057 Predicted gradient component = 0.0000172295 New energy: -7.7982429259 LBFGS step = 0.000004037 Function value and RMS = -7.7982429259 0.0000513440 after 2 LBFGS steps Eigenvalue % change = 0.000000666 Diagonal inverse Hessian elements = 0.0002145767 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798243 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798243 0.000000 0.500000 0.000338 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417667424 0.0000258099 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000756897 New energy: -10088.7417667517 LBFGS step = 0.000075690 Function value and RMS = -10088.7417667517 0.0000180959 after 1 LBFGS steps Proposed step size: 0.0000067590 New energy: -10088.7417667601 LBFGS step = 0.000006759 Function value and RMS = -10088.7417667601 0.0000124353 after 2 LBFGS steps Proposed step size: 0.0000086472 New energy: -10088.7417667620 LBFGS step = 0.000008647 Function value and RMS = -10088.7417667620 0.0000171345 after 3 LBFGS steps Proposed step size: 0.0000326538 New energy: -10088.7417666940 LBFGS step = 0.000032654 Function value and RMS = -10088.7417666940 0.0000242617 after 4 LBFGS steps Proposed step size: 0.0000407758 New energy: -10088.7417667471 LBFGS step = 0.000040776 Function value and RMS = -10088.7417667471 0.0000182820 after 5 LBFGS steps Proposed step size: 0.0001226865 New energy: -10088.7417667815 LBFGS step = 0.000122687 Function value and RMS = -10088.7417667815 0.0000247571 after 6 LBFGS steps Proposed step size: 0.0000571378 New energy: -10088.7417667592 LBFGS step = 0.000057138 Function value and RMS = -10088.7417667592 0.0000227091 after 7 LBFGS steps Proposed step size: 0.0000050397 New energy: -10088.7417667350 LBFGS step = 0.000005040 Function value and RMS = -10088.7417667350 0.0000161304 after 8 LBFGS steps Proposed step size: 0.0000210635 New energy: -10088.7417667238 LBFGS step = 0.000021064 Function value and RMS = -10088.7417667238 0.0000138214 after 9 LBFGS steps Proposed step size: 0.0000420376 New energy: -10088.7417667303 LBFGS step = 0.000042038 Function value and RMS = -10088.7417667303 0.0000171291 after 10 LBFGS steps Proposed step size: 0.0001250893 New energy: -10088.7417667033 LBFGS step = 0.000125089 Function value and RMS = -10088.7417667033 0.0000334966 after 11 LBFGS steps Proposed step size: 0.0000360351 New energy: -10088.7417666847 LBFGS step = 0.000036035 Function value and RMS = -10088.7417666847 0.0000149269 after 12 LBFGS steps Proposed step size: 0.0000105459 New energy: -10088.7417667545 LBFGS step = 0.000010546 Function value and RMS = -10088.7417667545 0.0000142864 after 13 LBFGS steps Proposed step size: 0.0000353414 New energy: -10088.7417666949 LBFGS step = 0.000035341 Function value and RMS = -10088.7417666949 0.0000180977 after 14 LBFGS steps Proposed step size: 0.0000821066 New energy: -10088.7417666968 LBFGS step = 0.000082107 Function value and RMS = -10088.7417666968 0.0000430529 after 15 LBFGS steps Proposed step size: 0.0000049153 New energy: -10088.7417667145 LBFGS step = 0.000004915 Function value and RMS = -10088.7417667145 0.0000144865 after 16 LBFGS steps Proposed step size: 0.0000124347 New energy: -10088.7417667564 LBFGS step = 0.000012435 Function value and RMS = -10088.7417667564 0.0000114085 after 17 LBFGS steps Proposed step size: 0.0000336601 New energy: -10088.7417667080 LBFGS step = 0.000033660 Function value and RMS = -10088.7417667080 0.0000150041 after 18 LBFGS steps Proposed step size: 0.0000516472 New energy: -10088.7417667126 LBFGS step = 0.000051647 Function value and RMS = -10088.7417667126 0.0000201166 after 19 LBFGS steps Proposed step size: 0.0001173589 New energy: -10088.7417667694 LBFGS step = 0.000117359 Function value and RMS = -10088.7417667694 0.0000331386 after 20 LBFGS steps Proposed step size: 0.0000048883 New energy: -10088.7417668076 LBFGS step = 0.000004888 Function value and RMS = -10088.7417668076 0.0000131947 after 21 LBFGS steps Proposed step size: 0.0000033761 New energy: -10088.7417667303 LBFGS step = 0.000003376 Function value and RMS = -10088.7417667303 0.0000138722 after 22 LBFGS steps Proposed step size: 0.0000238417 New energy: -10088.7417667052 LBFGS step = 0.000023842 Function value and RMS = -10088.7417667052 0.0000181298 after 23 LBFGS steps Proposed step size: 0.0000641364 New energy: -10088.7417667545 LBFGS step = 0.000064136 Function value and RMS = -10088.7417667545 0.0000397320 after 24 LBFGS steps Proposed step size: 0.0000402430 New energy: -10088.7417667471 LBFGS step = 0.000040243 Function value and RMS = -10088.7417667471 0.0000165445 after 25 LBFGS steps Proposed step size: 0.0000375043 New energy: -10088.7417667424 LBFGS step = 0.000037504 Function value and RMS = -10088.7417667424 0.0000126959 after 26 LBFGS steps Proposed step size: 0.0000430313 New energy: -10088.7417667946 LBFGS step = 0.000043031 Function value and RMS = -10088.7417667946 0.0000158289 after 27 LBFGS steps Proposed step size: 0.0000578458 New energy: -10088.7417667489 LBFGS step = 0.000057846 Function value and RMS = -10088.7417667489 0.0000207707 after 28 LBFGS steps Proposed step size: 0.0000999503 New energy: -10088.7417667843 LBFGS step = 0.000099950 Function value and RMS = -10088.7417667843 0.0000358440 after 29 LBFGS steps Proposed step size: 0.0000123831 New energy: -10088.7417668197 LBFGS step = 0.000012383 Function value and RMS = -10088.7417668197 0.0000137037 after 30 LBFGS steps Proposed step size: 0.0000081296 New energy: -10088.7417667350 LBFGS step = 0.000008130 Function value and RMS = -10088.7417667350 0.0000136760 after 31 LBFGS steps Proposed step size: 0.0000141671 New energy: -10088.7417667666 LBFGS step = 0.000014167 Function value and RMS = -10088.7417667666 0.0000170042 after 32 LBFGS steps Proposed step size: 0.0000615106 New energy: -10088.7417668132 LBFGS step = 0.000061511 Function value and RMS = -10088.7417668132 0.0000248412 after 33 LBFGS steps Proposed step size: 0.0001093514 New energy: -10088.7417668039 LBFGS step = 0.000109351 Function value and RMS = -10088.7417668039 0.0000295960 after 34 LBFGS steps Proposed step size: 0.0000103869 New energy: -10088.7417667424 LBFGS step = 0.000010387 Function value and RMS = -10088.7417667424 0.0000125733 after 35 LBFGS steps Proposed step size: 0.0000253632 New energy: -10088.7417667806 LBFGS step = 0.000025363 Function value and RMS = -10088.7417667806 0.0000135896 after 36 LBFGS steps Proposed step size: 0.0000311569 New energy: -10088.7417667247 LBFGS step = 0.000031157 Function value and RMS = -10088.7417667247 0.0000166206 after 37 LBFGS steps Proposed step size: 0.0000728999 New energy: -10088.7417667955 LBFGS step = 0.000072900 Function value and RMS = -10088.7417667955 0.0000359171 after 38 LBFGS steps Proposed step size: 0.0000454254 New energy: -10088.7417667927 LBFGS step = 0.000045425 Function value and RMS = -10088.7417667927 0.0000158024 after 39 LBFGS steps Proposed step size: 0.0000085021 New energy: -10088.7417668030 LBFGS step = 0.000008502 Function value and RMS = -10088.7417668030 0.0000123811 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006840864 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000124 Beginning of optimization cycle 175. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.70018 -7.79826 -7.60209 -10088.741770673543 -10088.741770632565 -10088.741766802967 Predicted gradient component = -0.0000204891 Function value and RMS = -7.7982628650 0.0001014172 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0065725884 ,factor on device: 0.0065725884 ,G norm: 0.0065725884 Proposed step size: 0.0006572588 D,D2,D3,E+,E-,E = -7.72253 -7.79826 -7.64679 -10088.741770675406 -10088.741770653054 -10088.741766802967 Predicted gradient component = -0.0000111759 New energy: -7.7982628752 LBFGS step = 0.000004320 Function value and RMS = -7.7982628752 0.0001852014 after 1 LBFGS steps Eigenvalue % change = 0.000000130 Diagonal inverse Hessian elements = 0.0002186976 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798263 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798263 0.000000 0.500000 0.000545 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417667760 0.0000123811 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000226349 New energy: -10088.7417668095 LBFGS step = 0.000022635 Function value and RMS = -10088.7417668095 0.0000167083 after 1 LBFGS steps Proposed step size: 0.0000476940 New energy: -10088.7417667489 LBFGS step = 0.000047694 Function value and RMS = -10088.7417667489 0.0000255060 after 2 LBFGS steps Proposed step size: 0.0000404024 New energy: -10088.7417667741 LBFGS step = 0.000040402 Function value and RMS = -10088.7417667741 0.0000167523 after 3 LBFGS steps Proposed step size: 0.0000585243 New energy: -10088.7417667611 LBFGS step = 0.000058524 Function value and RMS = -10088.7417667611 0.0000127457 after 4 LBFGS steps Proposed step size: 0.0000463219 New energy: -10088.7417667937 LBFGS step = 0.000046322 Function value and RMS = -10088.7417667937 0.0000212274 after 5 LBFGS steps Proposed step size: 0.0000222678 New energy: -10088.7417667676 LBFGS step = 0.000022268 Function value and RMS = -10088.7417667676 0.0000157198 after 6 LBFGS steps Proposed step size: 0.0000256203 New energy: -10088.7417667583 LBFGS step = 0.000025620 Function value and RMS = -10088.7417667583 0.0000134312 after 7 LBFGS steps Proposed step size: 0.0000311462 New energy: -10088.7417668030 LBFGS step = 0.000031146 Function value and RMS = -10088.7417668030 0.0000189603 after 8 LBFGS steps Proposed step size: 0.0000337593 New energy: -10088.7417668030 LBFGS step = 0.000033759 Function value and RMS = -10088.7417668030 0.0000161077 after 9 LBFGS steps Proposed step size: 0.0000210808 New energy: -10088.7417667266 LBFGS step = 0.000021081 Function value and RMS = -10088.7417667266 0.0000135907 after 10 LBFGS steps Proposed step size: 0.0000549882 New energy: -10088.7417667974 LBFGS step = 0.000054988 Function value and RMS = -10088.7417667974 0.0000197591 after 11 LBFGS steps Proposed step size: 0.0000295678 New energy: -10088.7417667955 LBFGS step = 0.000029568 Function value and RMS = -10088.7417667955 0.0000180386 after 12 LBFGS steps Proposed step size: 0.0000175541 New energy: -10088.7417667629 LBFGS step = 0.000017554 Function value and RMS = -10088.7417667629 0.0000152567 after 13 LBFGS steps Proposed step size: 0.0000597714 New energy: -10088.7417667387 LBFGS step = 0.000059771 Function value and RMS = -10088.7417667387 0.0000190125 after 14 LBFGS steps Proposed step size: 0.0000459871 New energy: -10088.7417667806 LBFGS step = 0.000045987 Function value and RMS = -10088.7417667806 0.0000246000 after 15 LBFGS steps Proposed step size: 0.0000104186 New energy: -10088.7417668030 LBFGS step = 0.000010419 Function value and RMS = -10088.7417668030 0.0000158539 after 16 LBFGS steps Proposed step size: 0.0000352252 New energy: -10088.7417668151 LBFGS step = 0.000035225 Function value and RMS = -10088.7417668151 0.0000137600 after 17 LBFGS steps Proposed step size: 0.0000279631 New energy: -10088.7417667322 LBFGS step = 0.000027963 Function value and RMS = -10088.7417667322 0.0000158979 after 18 LBFGS steps Proposed step size: 0.0000942347 New energy: -10088.7417667788 LBFGS step = 0.000094235 Function value and RMS = -10088.7417667788 0.0000326444 after 19 LBFGS steps Proposed step size: 0.0000213250 New energy: -10088.7417667489 LBFGS step = 0.000021325 Function value and RMS = -10088.7417667489 0.0000142119 after 20 LBFGS steps Proposed step size: 0.0000021139 New energy: -10088.7417667517 LBFGS step = 0.000002114 Function value and RMS = -10088.7417667517 0.0000128207 after 21 LBFGS steps Proposed step size: 0.0000234781 New energy: -10088.7417667583 LBFGS step = 0.000023478 Function value and RMS = -10088.7417667583 0.0000165536 after 22 LBFGS steps Proposed step size: 0.0000622783 New energy: -10088.7417667983 LBFGS step = 0.000062278 Function value and RMS = -10088.7417667983 0.0000345628 after 23 LBFGS steps Proposed step size: 0.0000168090 New energy: -10088.7417667741 LBFGS step = 0.000016809 Function value and RMS = -10088.7417667741 0.0000161967 after 24 LBFGS steps Proposed step size: 0.0000337615 New energy: -10088.7417667881 LBFGS step = 0.000033762 Function value and RMS = -10088.7417667881 0.0000122564 after 25 LBFGS steps Proposed step size: 0.0000323513 New energy: -10088.7417668020 LBFGS step = 0.000032351 Function value and RMS = -10088.7417668020 0.0000147131 after 26 LBFGS steps Proposed step size: 0.0000589215 New energy: -10088.7417667657 LBFGS step = 0.000058921 Function value and RMS = -10088.7417667657 0.0000176728 after 27 LBFGS steps Proposed step size: 0.0001142357 New energy: -10088.7417667629 LBFGS step = 0.000114236 Function value and RMS = -10088.7417667629 0.0000641974 after 28 LBFGS steps Proposed step size: 0.0000374628 New energy: -10088.7417667685 LBFGS step = 0.000037463 Function value and RMS = -10088.7417667685 0.0000129641 after 29 LBFGS steps Proposed step size: 0.0000048967 New energy: -10088.7417667937 LBFGS step = 0.000004897 Function value and RMS = -10088.7417667937 0.0000104969 after 30 LBFGS steps Proposed step size: 0.0000145521 New energy: -10088.7417668011 LBFGS step = 0.000014552 Function value and RMS = -10088.7417668011 0.0000138098 after 31 LBFGS steps Proposed step size: 0.0000394531 New energy: -10088.7417667862 LBFGS step = 0.000039453 Function value and RMS = -10088.7417667862 0.0000186560 after 32 LBFGS steps Proposed step size: 0.0001012124 New energy: -10088.7417667909 LBFGS step = 0.000101212 Function value and RMS = -10088.7417667909 0.0000315749 after 33 LBFGS steps Proposed step size: 0.0000088947 New energy: -10088.7417668868 LBFGS step = 0.000008895 Function value and RMS = -10088.7417668868 0.0000121136 after 34 LBFGS steps Proposed step size: 0.0000151977 New energy: -10088.7417667760 LBFGS step = 0.000015198 Function value and RMS = -10088.7417667760 0.0000130822 after 35 LBFGS steps Proposed step size: 0.0000288216 New energy: -10088.7417668384 LBFGS step = 0.000028822 Function value and RMS = -10088.7417668384 0.0000160146 after 36 LBFGS steps Proposed step size: 0.0000586995 New energy: -10088.7417667210 LBFGS step = 0.000058699 Function value and RMS = -10088.7417667210 0.0000417075 after 37 LBFGS steps Proposed step size: 0.0000183795 New energy: -10088.7417668467 LBFGS step = 0.000018380 Function value and RMS = -10088.7417668467 0.0000145666 after 38 LBFGS steps Proposed step size: 0.0000095062 New energy: -10088.7417667685 LBFGS step = 0.000009506 Function value and RMS = -10088.7417667685 0.0000104455 after 39 LBFGS steps Proposed step size: 0.0000221115 New energy: -10088.7417667611 LBFGS step = 0.000022112 Function value and RMS = -10088.7417667611 0.0000140092 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0011581698 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000140 Beginning of optimization cycle 176. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.87433 -7.79830 -7.95036 -10088.741770680062 -10088.741770716384 -10088.741766761057 Predicted gradient component = 0.0000181608 Function value and RMS = -7.7983006815 0.0000994067 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0064422907 ,factor on device: 0.0064422907 ,G norm: 0.0064422907 Proposed step size: 0.0006442291 D,D2,D3,E+,E-,E = -7.87340 -7.79830 -7.94850 -10088.741770678200 -10088.741770717315 -10088.741766761057 Predicted gradient component = 0.0000195578 New energy: -7.7983006800 LBFGS step = 0.000004150 Function value and RMS = -7.7983006800 0.0001779516 after 1 LBFGS steps Eigenvalue % change = 0.000000019 Diagonal inverse Hessian elements = 0.0002164379 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798301 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798301 0.000000 0.500000 0.003635 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417667629 0.0000140092 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000381873 New energy: -10088.7417668197 LBFGS step = 0.000038187 Function value and RMS = -10088.7417668197 0.0000162515 after 1 LBFGS steps Proposed step size: 0.0000875564 New energy: -10088.7417668663 LBFGS step = 0.000087556 Function value and RMS = -10088.7417668663 0.0000496897 after 2 LBFGS steps Proposed step size: 0.0000040727 New energy: -10088.7417668309 LBFGS step = 0.000004073 Function value and RMS = -10088.7417668309 0.0000119424 after 3 LBFGS steps Proposed step size: 0.0000023932 New energy: -10088.7417667843 LBFGS step = 0.000002393 Function value and RMS = -10088.7417667843 0.0000096162 after 4 LBFGS steps Proposed step size: 0.0000201197 New energy: -10088.7417668691 LBFGS step = 0.000020120 Function value and RMS = -10088.7417668691 0.0000130515 after 5 LBFGS steps Proposed step size: 0.0000339241 New energy: -10088.7417667806 LBFGS step = 0.000033924 Function value and RMS = -10088.7417667806 0.0000164778 after 6 LBFGS steps Proposed step size: 0.0000834000 New energy: -10088.7417668421 LBFGS step = 0.000083400 Function value and RMS = -10088.7417668421 0.0000403489 after 7 LBFGS steps Proposed step size: 0.0000067234 New energy: -10088.7417668784 LBFGS step = 0.000006723 Function value and RMS = -10088.7417668784 0.0000109578 after 8 LBFGS steps Proposed step size: 0.0000033338 New energy: -10088.7417668859 LBFGS step = 0.000003334 Function value and RMS = -10088.7417668859 0.0000100633 after 9 LBFGS steps Proposed step size: 0.0000205707 New energy: -10088.7417668141 LBFGS step = 0.000020571 Function value and RMS = -10088.7417668141 0.0000134326 after 10 LBFGS steps Proposed step size: 0.0000379855 New energy: -10088.7417668113 LBFGS step = 0.000037986 Function value and RMS = -10088.7417668113 0.0000196943 after 11 LBFGS steps Proposed step size: 0.0000678315 New energy: -10088.7417668505 LBFGS step = 0.000067831 Function value and RMS = -10088.7417668505 0.0000189683 after 12 LBFGS steps Proposed step size: 0.0000089222 New energy: -10088.7417668039 LBFGS step = 0.000008922 Function value and RMS = -10088.7417668039 0.0000105314 after 13 LBFGS steps Proposed step size: 0.0000149775 New energy: -10088.7417668747 LBFGS step = 0.000014977 Function value and RMS = -10088.7417668747 0.0000132533 after 14 LBFGS steps Proposed step size: 0.0000212159 New energy: -10088.7417668113 LBFGS step = 0.000021216 Function value and RMS = -10088.7417668113 0.0000161158 after 15 LBFGS steps Proposed step size: 0.0000562857 New energy: -10088.7417668374 LBFGS step = 0.000056286 Function value and RMS = -10088.7417668374 0.0000174190 after 16 LBFGS steps Proposed step size: 0.0000337680 New energy: -10088.7417667666 LBFGS step = 0.000033768 Function value and RMS = -10088.7417667666 0.0000161426 after 17 LBFGS steps Proposed step size: 0.0000230116 New energy: -10088.7417668421 LBFGS step = 0.000023012 Function value and RMS = -10088.7417668421 0.0000145658 after 18 LBFGS steps Proposed step size: 0.0000233502 New energy: -10088.7417668374 LBFGS step = 0.000023350 Function value and RMS = -10088.7417668374 0.0000146998 after 19 LBFGS steps Proposed step size: 0.0000389885 New energy: -10088.7417667573 LBFGS step = 0.000038989 Function value and RMS = -10088.7417667573 0.0000216701 after 20 LBFGS steps Proposed step size: 0.0000296914 New energy: -10088.7417667964 LBFGS step = 0.000029691 Function value and RMS = -10088.7417667964 0.0000138148 after 21 LBFGS steps Proposed step size: 0.0000210019 New energy: -10088.7417668188 LBFGS step = 0.000021002 Function value and RMS = -10088.7417668188 0.0000126219 after 22 LBFGS steps Proposed step size: 0.0000273526 New energy: -10088.7417668132 LBFGS step = 0.000027353 Function value and RMS = -10088.7417668132 0.0000162698 after 23 LBFGS steps Proposed step size: 0.0000468150 New energy: -10088.7417668095 LBFGS step = 0.000046815 Function value and RMS = -10088.7417668095 0.0000222930 after 24 LBFGS steps Proposed step size: 0.0000186662 New energy: -10088.7417668579 LBFGS step = 0.000018666 Function value and RMS = -10088.7417668579 0.0000128329 after 25 LBFGS steps Proposed step size: 0.0000250186 New energy: -10088.7417668113 LBFGS step = 0.000025019 Function value and RMS = -10088.7417668113 0.0000131586 after 26 LBFGS steps Proposed step size: 0.0000242780 New energy: -10088.7417668030 LBFGS step = 0.000024278 Function value and RMS = -10088.7417668030 0.0000168652 after 27 LBFGS steps Proposed step size: 0.0000510543 New energy: -10088.7417667881 LBFGS step = 0.000051054 Function value and RMS = -10088.7417667881 0.0000181797 after 28 LBFGS steps Proposed step size: 0.0000317508 New energy: -10088.7417668076 LBFGS step = 0.000031751 Function value and RMS = -10088.7417668076 0.0000154888 after 29 LBFGS steps Proposed step size: 0.0000258412 New energy: -10088.7417668104 LBFGS step = 0.000025841 Function value and RMS = -10088.7417668104 0.0000144926 after 30 LBFGS steps Proposed step size: 0.0000267239 New energy: -10088.7417668700 LBFGS step = 0.000026724 Function value and RMS = -10088.7417668700 0.0000168873 after 31 LBFGS steps Proposed step size: 0.0000400529 New energy: -10088.7417667788 LBFGS step = 0.000040053 Function value and RMS = -10088.7417667788 0.0000232114 after 32 LBFGS steps Proposed step size: 0.0000244293 New energy: -10088.7417668682 LBFGS step = 0.000024429 Function value and RMS = -10088.7417668682 0.0000134286 after 33 LBFGS steps Proposed step size: 0.0000252495 New energy: -10088.7417667992 LBFGS step = 0.000025250 Function value and RMS = -10088.7417667992 0.0000138142 after 34 LBFGS steps Proposed step size: 0.0000293660 New energy: -10088.7417667964 LBFGS step = 0.000029366 Function value and RMS = -10088.7417667964 0.0000165786 after 35 LBFGS steps Proposed step size: 0.0000688502 New energy: -10088.7417668188 LBFGS step = 0.000068850 Function value and RMS = -10088.7417668188 0.0000319203 after 36 LBFGS steps Proposed step size: 0.0000125566 New energy: -10088.7417668253 LBFGS step = 0.000012557 Function value and RMS = -10088.7417668253 0.0000140253 after 37 LBFGS steps Proposed step size: 0.0000094456 New energy: -10088.7417668132 LBFGS step = 0.000009446 Function value and RMS = -10088.7417668132 0.0000127555 after 38 LBFGS steps Proposed step size: 0.0000210777 New energy: -10088.7417667983 LBFGS step = 0.000021078 Function value and RMS = -10088.7417667983 0.0000156236 after 39 LBFGS steps Proposed step size: 0.0000498316 New energy: -10088.7417668784 LBFGS step = 0.000049832 Function value and RMS = -10088.7417668784 0.0000246410 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007120914 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000246 Beginning of optimization cycle 177. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.71228 -7.79829 -7.62627 -10088.741770730354 -10088.741770738736 -10088.741766878404 Predicted gradient component = 0.0000041910 Function value and RMS = -7.7982926486 0.0002220936 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0143933113 ,factor on device: 0.0143933113 ,G norm: 0.0143933113 Proposed step size: 0.0014393311 D,D2,D3,E+,E-,E = -7.75699 -7.79829 -7.71568 -10088.741770748049 -10088.741770765744 -10088.741766878404 Predicted gradient component = 0.0000088476 New energy: -7.7982919880 LBFGS step = 0.000020717 Function value and RMS = -7.7982919880 0.0012607404 after 1 LBFGS steps Eigenvalue % change = 0.000008471 Proposed step size: 0.000017408 D,D2,D3,E+,E-,E = -7.73184 -7.79829 -7.66539 -10088.741770740598 -10088.741770748049 -10088.741766878404 Predicted gradient component = 0.0000037253 New energy: -7.7982926605 LBFGS step = 0.000017408 Function value and RMS = -7.7982926605 0.0000438069 after 2 LBFGS steps Eigenvalue % change = 0.000008623 Diagonal inverse Hessian elements = 0.0002113619 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798293 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798293 -0.000000 0.500000 0.000668 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417668803 0.0000246410 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000654086 New energy: -10088.7417669278 LBFGS step = 0.000065409 Function value and RMS = -10088.7417669278 0.0000177521 after 1 LBFGS steps Proposed step size: 0.0000235507 New energy: -10088.7417668644 LBFGS step = 0.000023551 Function value and RMS = -10088.7417668644 0.0000126439 after 2 LBFGS steps Proposed step size: 0.0000410627 New energy: -10088.7417668030 LBFGS step = 0.000041063 Function value and RMS = -10088.7417668030 0.0000186152 after 3 LBFGS steps Proposed step size: 0.0000315786 New energy: -10088.7417668160 LBFGS step = 0.000031579 Function value and RMS = -10088.7417668160 0.0000232444 after 4 LBFGS steps Proposed step size: 0.0000216441 New energy: -10088.7417668290 LBFGS step = 0.000021644 Function value and RMS = -10088.7417668290 0.0000175642 after 5 LBFGS steps Proposed step size: 0.0000627062 New energy: -10088.7417667592 LBFGS step = 0.000062706 Function value and RMS = -10088.7417667592 0.0000194758 after 6 LBFGS steps Proposed step size: 0.0000320595 New energy: -10088.7417668076 LBFGS step = 0.000032059 Function value and RMS = -10088.7417668076 0.0000208115 after 7 LBFGS steps Proposed step size: 0.0000169114 New energy: -10088.7417668412 LBFGS step = 0.000016911 Function value and RMS = -10088.7417668412 0.0000172341 after 8 LBFGS steps Proposed step size: 0.0000856458 New energy: -10088.7417668495 LBFGS step = 0.000085646 Function value and RMS = -10088.7417668495 0.0000267132 after 9 LBFGS steps Proposed step size: 0.0000327908 New energy: -10088.7417668272 LBFGS step = 0.000032791 Function value and RMS = -10088.7417668272 0.0000242129 after 10 LBFGS steps Proposed step size: 0.0000036384 New energy: -10088.7417668365 LBFGS step = 0.000003638 Function value and RMS = -10088.7417668365 0.0000153748 after 11 LBFGS steps Proposed step size: 0.0000230444 New energy: -10088.7417668737 LBFGS step = 0.000023044 Function value and RMS = -10088.7417668737 0.0000107234 after 12 LBFGS steps Proposed step size: 0.0000373374 New energy: -10088.7417668328 LBFGS step = 0.000037337 Function value and RMS = -10088.7417668328 0.0000140493 after 13 LBFGS steps Proposed step size: 0.0000732094 New energy: -10088.7417668924 LBFGS step = 0.000073209 Function value and RMS = -10088.7417668924 0.0000396924 after 14 LBFGS steps Proposed step size: 0.0000435714 New energy: -10088.7417668477 LBFGS step = 0.000043571 Function value and RMS = -10088.7417668477 0.0000140807 after 15 LBFGS steps Proposed step size: 0.0000176790 New energy: -10088.7417668616 LBFGS step = 0.000017679 Function value and RMS = -10088.7417668616 0.0000104841 after 16 LBFGS steps Proposed step size: 0.0000233777 New energy: -10088.7417668570 LBFGS step = 0.000023378 Function value and RMS = -10088.7417668570 0.0000138317 after 17 LBFGS steps Proposed step size: 0.0000419924 New energy: -10088.7417668458 LBFGS step = 0.000041992 Function value and RMS = -10088.7417668458 0.0000204985 after 18 LBFGS steps Proposed step size: 0.0000770437 New energy: -10088.7417668132 LBFGS step = 0.000077044 Function value and RMS = -10088.7417668132 0.0000234951 after 19 LBFGS steps Proposed step size: 0.0000087056 New energy: -10088.7417668458 LBFGS step = 0.000008706 Function value and RMS = -10088.7417668458 0.0000121930 after 20 LBFGS steps Proposed step size: 0.0000112315 New energy: -10088.7417668505 LBFGS step = 0.000011231 Function value and RMS = -10088.7417668505 0.0000143807 after 21 LBFGS steps Proposed step size: 0.0000253025 New energy: -10088.7417668933 LBFGS step = 0.000025303 Function value and RMS = -10088.7417668933 0.0000171641 after 22 LBFGS steps Proposed step size: 0.0000856474 New energy: -10088.7417668588 LBFGS step = 0.000085647 Function value and RMS = -10088.7417668588 0.0000407576 after 23 LBFGS steps Proposed step size: 0.0000165265 New energy: -10088.7417668123 LBFGS step = 0.000016526 Function value and RMS = -10088.7417668123 0.0000138661 after 24 LBFGS steps Proposed step size: 0.0000153937 New energy: -10088.7417668281 LBFGS step = 0.000015394 Function value and RMS = -10088.7417668281 0.0000121391 after 25 LBFGS steps Proposed step size: 0.0000365541 New energy: -10088.7417668318 LBFGS step = 0.000036554 Function value and RMS = -10088.7417668318 0.0000159749 after 26 LBFGS steps Proposed step size: 0.0000583516 New energy: -10088.7417668132 LBFGS step = 0.000058352 Function value and RMS = -10088.7417668132 0.0000222433 after 27 LBFGS steps Proposed step size: 0.0000975240 New energy: -10088.7417668551 LBFGS step = 0.000097524 Function value and RMS = -10088.7417668551 0.0000255894 after 28 LBFGS steps Proposed step size: 0.0000071882 New energy: -10088.7417668551 LBFGS step = 0.000007188 Function value and RMS = -10088.7417668551 0.0000136014 after 29 LBFGS steps Proposed step size: 0.0000064668 New energy: -10088.7417669082 LBFGS step = 0.000006467 Function value and RMS = -10088.7417669082 0.0000156528 after 30 LBFGS steps Proposed step size: 0.0000247952 New energy: -10088.7417668477 LBFGS step = 0.000024795 Function value and RMS = -10088.7417668477 0.0000184650 after 31 LBFGS steps Proposed step size: 0.0000834325 New energy: -10088.7417668123 LBFGS step = 0.000083432 Function value and RMS = -10088.7417668123 0.0000351912 after 32 LBFGS steps Proposed step size: 0.0000351639 New energy: -10088.7417668588 LBFGS step = 0.000035164 Function value and RMS = -10088.7417668588 0.0000143484 after 33 LBFGS steps Proposed step size: 0.0000293507 New energy: -10088.7417669147 LBFGS step = 0.000029351 Function value and RMS = -10088.7417669147 0.0000136914 after 34 LBFGS steps Proposed step size: 0.0000442387 New energy: -10088.7417669343 LBFGS step = 0.000044239 Function value and RMS = -10088.7417669343 0.0000173509 after 35 LBFGS steps Proposed step size: 0.0000683922 New energy: -10088.7417668151 LBFGS step = 0.000068392 Function value and RMS = -10088.7417668151 0.0000297412 after 36 LBFGS steps Proposed step size: 0.0000485136 New energy: -10088.7417668579 LBFGS step = 0.000048514 Function value and RMS = -10088.7417668579 0.0000156484 after 37 LBFGS steps Proposed step size: 0.0000161993 New energy: -10088.7417668728 LBFGS step = 0.000016199 Function value and RMS = -10088.7417668728 0.0000124195 after 38 LBFGS steps Proposed step size: 0.0000235038 New energy: -10088.7417668831 LBFGS step = 0.000023504 Function value and RMS = -10088.7417668831 0.0000175086 after 39 LBFGS steps Proposed step size: 0.0000458421 New energy: -10088.7417668598 LBFGS step = 0.000045842 Function value and RMS = -10088.7417668598 0.0000250384 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005816671 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000250 Beginning of optimization cycle 178. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.83149 -7.79829 -7.86469 -10088.741770760156 -10088.741770790890 -10088.741766859777 Predicted gradient component = 0.0000153668 Function value and RMS = -7.7982921513 0.0002112527 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0136907423 ,factor on device: 0.0136907423 ,G norm: 0.0136907423 Proposed step size: 0.0013690742 D,D2,D3,E+,E-,E = -7.82683 -7.79829 -7.85538 -10088.741770757362 -10088.741770789027 -10088.741766859777 Predicted gradient component = 0.0000158325 New energy: -7.7982916090 LBFGS step = 0.000018744 Function value and RMS = -7.7982916090 0.0011104929 after 1 LBFGS steps Eigenvalue % change = 0.000006954 Proposed step size: 0.000015555 D,D2,D3,E+,E-,E = -7.85105 -7.79829 -7.90381 -10088.741770754568 -10088.741770816036 -10088.741766859777 Predicted gradient component = 0.0000307336 New energy: -7.7982921507 LBFGS step = 0.000015555 Function value and RMS = -7.7982921507 0.0000394304 after 2 LBFGS steps Eigenvalue % change = 0.000006947 Diagonal inverse Hessian elements = 0.0002145563 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798292 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798292 -0.000000 0.500000 0.000795 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417668542 0.0000250384 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000363648 New energy: -10088.7417668868 LBFGS step = 0.000036365 Function value and RMS = -10088.7417668868 0.0000158445 after 1 LBFGS steps Proposed step size: 0.0000542438 New energy: -10088.7417669222 LBFGS step = 0.000054244 Function value and RMS = -10088.7417669222 0.0000134931 after 2 LBFGS steps Proposed step size: 0.0000368074 New energy: -10088.7417669147 LBFGS step = 0.000036807 Function value and RMS = -10088.7417669147 0.0000176059 after 3 LBFGS steps Proposed step size: 0.0000388710 New energy: -10088.7417668933 LBFGS step = 0.000038871 Function value and RMS = -10088.7417668933 0.0000165642 after 4 LBFGS steps Proposed step size: 0.0000708954 New energy: -10088.7417669315 LBFGS step = 0.000070895 Function value and RMS = -10088.7417669315 0.0000283001 after 5 LBFGS steps Proposed step size: 0.0000340659 New energy: -10088.7417668877 LBFGS step = 0.000034066 Function value and RMS = -10088.7417668877 0.0000150767 after 6 LBFGS steps Proposed step size: 0.0000014853 New energy: -10088.7417669445 LBFGS step = 0.000001485 Function value and RMS = -10088.7417669445 0.0000136680 after 7 LBFGS steps Proposed step size: 0.0000238970 New energy: -10088.7417669129 LBFGS step = 0.000023897 Function value and RMS = -10088.7417669129 0.0000170105 after 8 LBFGS steps Proposed step size: 0.0000792936 New energy: -10088.7417669185 LBFGS step = 0.000079294 Function value and RMS = -10088.7417669185 0.0000381084 after 9 LBFGS steps Proposed step size: 0.0000135798 New energy: -10088.7417668113 LBFGS step = 0.000013580 Function value and RMS = -10088.7417668113 0.0000170792 after 10 LBFGS steps Proposed step size: 0.0000426819 New energy: -10088.7417668989 LBFGS step = 0.000042682 Function value and RMS = -10088.7417668989 0.0000125142 after 11 LBFGS steps Proposed step size: 0.0000461316 New energy: -10088.7417669017 LBFGS step = 0.000046132 Function value and RMS = -10088.7417669017 0.0000160802 after 12 LBFGS steps Proposed step size: 0.0000652302 New energy: -10088.7417668533 LBFGS step = 0.000065230 Function value and RMS = -10088.7417668533 0.0000183777 after 13 LBFGS steps Proposed step size: 0.0001475096 New energy: -10088.7417668812 LBFGS step = 0.000147510 Function value and RMS = -10088.7417668812 0.0000782314 after 14 LBFGS steps Proposed step size: 0.0000582221 New energy: -10088.7417668998 LBFGS step = 0.000058222 Function value and RMS = -10088.7417668998 0.0000140683 after 15 LBFGS steps Proposed step size: 0.0000073952 New energy: -10088.7417668812 LBFGS step = 0.000007395 Function value and RMS = -10088.7417668812 0.0000111151 after 16 LBFGS steps Proposed step size: 0.0000183061 New energy: -10088.7417669063 LBFGS step = 0.000018306 Function value and RMS = -10088.7417669063 0.0000152177 after 17 LBFGS steps Proposed step size: 0.0000531361 New energy: -10088.7417669157 LBFGS step = 0.000053136 Function value and RMS = -10088.7417669157 0.0000213450 after 18 LBFGS steps Proposed step size: 0.0001109179 New energy: -10088.7417668980 LBFGS step = 0.000110918 Function value and RMS = -10088.7417668980 0.0000203534 after 19 LBFGS steps Proposed step size: 0.0000386668 New energy: -10088.7417668616 LBFGS step = 0.000038667 Function value and RMS = -10088.7417668616 0.0000136649 after 20 LBFGS steps Proposed step size: 0.0000547078 New energy: -10088.7417668840 LBFGS step = 0.000054708 Function value and RMS = -10088.7417668840 0.0000170623 after 21 LBFGS steps Proposed step size: 0.0000374282 New energy: -10088.7417668188 LBFGS step = 0.000037428 Function value and RMS = -10088.7417668188 0.0000212642 after 22 LBFGS steps Proposed step size: 0.0000434274 New energy: -10088.7417668607 LBFGS step = 0.000043427 Function value and RMS = -10088.7417668607 0.0000154713 after 23 LBFGS steps Proposed step size: 0.0000388632 New energy: -10088.7417669343 LBFGS step = 0.000038863 Function value and RMS = -10088.7417669343 0.0000164708 after 24 LBFGS steps Proposed step size: 0.0000303394 New energy: -10088.7417668812 LBFGS step = 0.000030339 Function value and RMS = -10088.7417668812 0.0000177093 after 25 LBFGS steps Proposed step size: 0.0000277031 New energy: -10088.7417669278 LBFGS step = 0.000027703 Function value and RMS = -10088.7417669278 0.0000166930 after 26 LBFGS steps Proposed step size: 0.0000718704 New energy: -10088.7417668868 LBFGS step = 0.000071870 Function value and RMS = -10088.7417668868 0.0000201697 after 27 LBFGS steps Proposed step size: 0.0000402364 New energy: -10088.7417668356 LBFGS step = 0.000040236 Function value and RMS = -10088.7417668356 0.0000171184 after 28 LBFGS steps Proposed step size: 0.0000215045 New energy: -10088.7417668700 LBFGS step = 0.000021505 Function value and RMS = -10088.7417668700 0.0000151294 after 29 LBFGS steps Proposed step size: 0.0000440088 New energy: -10088.7417668505 LBFGS step = 0.000044009 Function value and RMS = -10088.7417668505 0.0000152057 after 30 LBFGS steps Proposed step size: 0.0000603931 New energy: -10088.7417668421 LBFGS step = 0.000060393 Function value and RMS = -10088.7417668421 0.0000354598 after 31 LBFGS steps Proposed step size: 0.0000126858 New energy: -10088.7417669613 LBFGS step = 0.000012686 Function value and RMS = -10088.7417669613 0.0000157591 after 32 LBFGS steps Proposed step size: 0.0000213895 New energy: -10088.7417668561 LBFGS step = 0.000021390 Function value and RMS = -10088.7417668561 0.0000126384 after 33 LBFGS steps Proposed step size: 0.0000359904 New energy: -10088.7417668942 LBFGS step = 0.000035990 Function value and RMS = -10088.7417668942 0.0000145528 after 34 LBFGS steps Proposed step size: 0.0000738172 New energy: -10088.7417668905 LBFGS step = 0.000073817 Function value and RMS = -10088.7417668905 0.0000198242 after 35 LBFGS steps Proposed step size: 0.0001400062 New energy: -10088.7417669194 LBFGS step = 0.000140006 Function value and RMS = -10088.7417669194 0.0000430005 after 36 LBFGS steps Proposed step size: 0.0000336727 New energy: -10088.7417668616 LBFGS step = 0.000033673 Function value and RMS = -10088.7417668616 0.0000116973 after 37 LBFGS steps Proposed step size: 0.0000045258 New energy: -10088.7417668626 LBFGS step = 0.000004526 Function value and RMS = -10088.7417668626 0.0000109412 after 38 LBFGS steps Proposed step size: 0.0000181018 New energy: -10088.7417669445 LBFGS step = 0.000018102 Function value and RMS = -10088.7417669445 0.0000147925 after 39 LBFGS steps Proposed step size: 0.0000522086 New energy: -10088.7417668635 LBFGS step = 0.000052209 Function value and RMS = -10088.7417668635 0.0000324927 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005078173 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000325 Beginning of optimization cycle 179. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.76071 -7.79827 -7.72316 -10088.741770746186 -10088.741770741530 -10088.741766863503 Predicted gradient component = -0.0000023283 Function value and RMS = -7.7982651274 0.0000414286 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0026848834 ,factor on device: 0.0026848834 ,G norm: 0.0026848834 Proposed step size: 0.0002684883 D,D2,D3,E+,E-,E = -7.73277 -7.79827 -7.66728 -10088.741770729423 -10088.741770730354 -10088.741766863503 Predicted gradient component = 0.0000004657 New energy: -7.7982651370 LBFGS step = 0.000000721 Function value and RMS = -7.7982651370 0.0000378130 after 1 LBFGS steps Eigenvalue % change = 0.000000124 Diagonal inverse Hessian elements = 0.0002490470 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798265 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798265 -0.000000 0.500000 0.000175 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417668449 0.0000324927 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000432564 New energy: -10088.7417668598 LBFGS step = 0.000043256 Function value and RMS = -10088.7417668598 0.0000154061 after 1 LBFGS steps Proposed step size: 0.0000437476 New energy: -10088.7417668719 LBFGS step = 0.000043748 Function value and RMS = -10088.7417668719 0.0000117864 after 2 LBFGS steps Proposed step size: 0.0000454055 New energy: -10088.7417668141 LBFGS step = 0.000045406 Function value and RMS = -10088.7417668141 0.0000144600 after 3 LBFGS steps Proposed step size: 0.0000602567 New energy: -10088.7417669240 LBFGS step = 0.000060257 Function value and RMS = -10088.7417669240 0.0000251044 after 4 LBFGS steps Proposed step size: 0.0000422949 New energy: -10088.7417669259 LBFGS step = 0.000042295 Function value and RMS = -10088.7417669259 0.0000154444 after 5 LBFGS steps Proposed step size: 0.0000154598 New energy: -10088.7417668579 LBFGS step = 0.000015460 Function value and RMS = -10088.7417668579 0.0000128103 after 6 LBFGS steps Proposed step size: 0.0000282468 New energy: -10088.7417669501 LBFGS step = 0.000028247 Function value and RMS = -10088.7417669501 0.0000219459 after 7 LBFGS steps Proposed step size: 0.0000357096 New energy: -10088.7417668821 LBFGS step = 0.000035710 Function value and RMS = -10088.7417668821 0.0000207365 after 8 LBFGS steps Proposed step size: 0.0000285021 New energy: -10088.7417669138 LBFGS step = 0.000028502 Function value and RMS = -10088.7417669138 0.0000153912 after 9 LBFGS steps Proposed step size: 0.0000868316 New energy: -10088.7417669678 LBFGS step = 0.000086832 Function value and RMS = -10088.7417669678 0.0000198338 after 10 LBFGS steps Proposed step size: 0.0000485226 New energy: -10088.7417669017 LBFGS step = 0.000048523 Function value and RMS = -10088.7417669017 0.0000231068 after 11 LBFGS steps Proposed step size: 0.0000130074 New energy: -10088.7417668914 LBFGS step = 0.000013007 Function value and RMS = -10088.7417668914 0.0000175291 after 12 LBFGS steps Proposed step size: 0.0000591193 New energy: -10088.7417668989 LBFGS step = 0.000059119 Function value and RMS = -10088.7417668989 0.0000178228 after 13 LBFGS steps Proposed step size: 0.0000322301 New energy: -10088.7417669455 LBFGS step = 0.000032230 Function value and RMS = -10088.7417669455 0.0000222584 after 14 LBFGS steps Proposed step size: 0.0000116956 New energy: -10088.7417668793 LBFGS step = 0.000011696 Function value and RMS = -10088.7417668793 0.0000170059 after 15 LBFGS steps Proposed step size: 0.0000705515 New energy: -10088.7417669473 LBFGS step = 0.000070552 Function value and RMS = -10088.7417669473 0.0000156162 after 16 LBFGS steps Proposed step size: 0.0000397147 New energy: -10088.7417669250 LBFGS step = 0.000039715 Function value and RMS = -10088.7417669250 0.0000227754 after 17 LBFGS steps Proposed step size: 0.0000217746 New energy: -10088.7417669399 LBFGS step = 0.000021775 Function value and RMS = -10088.7417669399 0.0000173609 after 18 LBFGS steps Proposed step size: 0.0000755599 New energy: -10088.7417669771 LBFGS step = 0.000075560 Function value and RMS = -10088.7417669771 0.0000163014 after 19 LBFGS steps Proposed step size: 0.0000415313 New energy: -10088.7417669222 LBFGS step = 0.000041531 Function value and RMS = -10088.7417669222 0.0000257984 after 20 LBFGS steps Proposed step size: 0.0000037738 New energy: -10088.7417668849 LBFGS step = 0.000003774 Function value and RMS = -10088.7417668849 0.0000161861 after 21 LBFGS steps Proposed step size: 0.0000253425 New energy: -10088.7417669436 LBFGS step = 0.000025342 Function value and RMS = -10088.7417669436 0.0000131536 after 22 LBFGS steps Proposed step size: 0.0000325231 New energy: -10088.7417669045 LBFGS step = 0.000032523 Function value and RMS = -10088.7417669045 0.0000154938 after 23 LBFGS steps Proposed step size: 0.0000850727 New energy: -10088.7417669026 LBFGS step = 0.000085073 Function value and RMS = -10088.7417669026 0.0000294516 after 24 LBFGS steps Proposed step size: 0.0001075441 New energy: -10088.7417668840 LBFGS step = 0.000107544 Function value and RMS = -10088.7417668840 0.0000198944 after 25 LBFGS steps Proposed step size: 0.0000022871 New energy: -10088.7417669315 LBFGS step = 0.000002287 Function value and RMS = -10088.7417669315 0.0000125713 after 26 LBFGS steps Proposed step size: 0.0000111882 New energy: -10088.7417669995 LBFGS step = 0.000011188 Function value and RMS = -10088.7417669995 0.0000163971 after 27 LBFGS steps Proposed step size: 0.0000399269 New energy: -10088.7417669427 LBFGS step = 0.000039927 Function value and RMS = -10088.7417669427 0.0000252628 after 28 LBFGS steps Proposed step size: 0.0000437182 New energy: -10088.7417669278 LBFGS step = 0.000043718 Function value and RMS = -10088.7417669278 0.0000188565 after 29 LBFGS steps Proposed step size: 0.0000952468 New energy: -10088.7417668682 LBFGS step = 0.000095247 Function value and RMS = -10088.7417668682 0.0000236684 after 30 LBFGS steps Proposed step size: 0.0000609531 New energy: -10088.7417669566 LBFGS step = 0.000060953 Function value and RMS = -10088.7417669566 0.0000203681 after 31 LBFGS steps Proposed step size: 0.0000144071 New energy: -10088.7417669417 LBFGS step = 0.000014407 Function value and RMS = -10088.7417669417 0.0000165920 after 32 LBFGS steps Proposed step size: 0.0000617213 New energy: -10088.7417669576 LBFGS step = 0.000061721 Function value and RMS = -10088.7417669576 0.0000184608 after 33 LBFGS steps Proposed step size: 0.0000530005 New energy: -10088.7417669203 LBFGS step = 0.000053001 Function value and RMS = -10088.7417669203 0.0000305667 after 34 LBFGS steps Proposed step size: 0.0000193131 New energy: -10088.7417670190 LBFGS step = 0.000019313 Function value and RMS = -10088.7417670190 0.0000183103 after 35 LBFGS steps Proposed step size: 0.0000560825 New energy: -10088.7417669334 LBFGS step = 0.000056082 Function value and RMS = -10088.7417669334 0.0000128193 after 36 LBFGS steps Proposed step size: 0.0000419821 New energy: -10088.7417668840 LBFGS step = 0.000041982 Function value and RMS = -10088.7417668840 0.0000149644 after 37 LBFGS steps Proposed step size: 0.0001165966 New energy: -10088.7417668886 LBFGS step = 0.000116597 Function value and RMS = -10088.7417668886 0.0000377958 after 38 LBFGS steps Proposed step size: 0.0000545223 New energy: -10088.7417669883 LBFGS step = 0.000054522 Function value and RMS = -10088.7417669883 0.0000152961 after 39 LBFGS steps Proposed step size: 0.0000075478 New energy: -10088.7417668989 LBFGS step = 0.000007548 Function value and RMS = -10088.7417668989 0.0000119757 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007714205 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000120 Beginning of optimization cycle 180. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.90972 -7.79830 -8.02114 -10088.741770825349 -10088.741770882159 -10088.741766898893 Predicted gradient component = 0.0000284053 Function value and RMS = -7.7983026050 0.0001362716 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0088314092 ,factor on device: 0.0088314092 ,G norm: 0.0088314092 Proposed step size: 0.0008831409 D,D2,D3,E+,E-,E = -7.87899 -7.79830 -7.95968 -10088.741770824417 -10088.741770852357 -10088.741766898893 Predicted gradient component = 0.0000139698 New energy: -7.7983025041 LBFGS step = 0.000007799 Function value and RMS = -7.7983025041 0.0004063588 after 1 LBFGS steps Eigenvalue % change = 0.000001293 Proposed step size: 0.000005555 D,D2,D3,E+,E-,E = -7.87806 -7.79830 -7.95781 -10088.741770826280 -10088.741770849563 -10088.741766898893 Predicted gradient component = 0.0000116415 New energy: -7.7983026048 LBFGS step = 0.000005555 Function value and RMS = -7.7983026048 0.0000405947 after 2 LBFGS steps Eigenvalue % change = 0.000001291 Diagonal inverse Hessian elements = 0.0002137418 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798303 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798303 -0.000000 0.500000 0.000707 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417668840 0.0000119757 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000324611 New energy: -10088.7417669287 LBFGS step = 0.000032461 Function value and RMS = -10088.7417669287 0.0000161023 after 1 LBFGS steps Proposed step size: 0.0000623958 New energy: -10088.7417669510 LBFGS step = 0.000062396 Function value and RMS = -10088.7417669510 0.0000357436 after 2 LBFGS steps Proposed step size: 0.0000167213 New energy: -10088.7417669557 LBFGS step = 0.000016721 Function value and RMS = -10088.7417669557 0.0000166165 after 3 LBFGS steps Proposed step size: 0.0000398613 New energy: -10088.7417669864 LBFGS step = 0.000039861 Function value and RMS = -10088.7417669864 0.0000118496 after 4 LBFGS steps Proposed step size: 0.0000434998 New energy: -10088.7417669622 LBFGS step = 0.000043500 Function value and RMS = -10088.7417669622 0.0000144869 after 5 LBFGS steps Proposed step size: 0.0000622363 New energy: -10088.7417669715 LBFGS step = 0.000062236 Function value and RMS = -10088.7417669715 0.0000161641 after 6 LBFGS steps Proposed step size: 0.0001468203 New energy: -10088.7417669548 LBFGS step = 0.000146820 Function value and RMS = -10088.7417669548 0.0000869498 after 7 LBFGS steps Proposed step size: 0.0000532983 New energy: -10088.7417669380 LBFGS step = 0.000053298 Function value and RMS = -10088.7417669380 0.0000135931 after 8 LBFGS steps Proposed step size: 0.0000028657 New energy: -10088.7417669138 LBFGS step = 0.000002866 Function value and RMS = -10088.7417669138 0.0000107768 after 9 LBFGS steps Proposed step size: 0.0000279246 New energy: -10088.7417669464 LBFGS step = 0.000027925 Function value and RMS = -10088.7417669464 0.0000137346 after 10 LBFGS steps Proposed step size: 0.0000594140 New energy: -10088.7417669501 LBFGS step = 0.000059414 Function value and RMS = -10088.7417669501 0.0000219706 after 11 LBFGS steps Proposed step size: 0.0000991836 New energy: -10088.7417669585 LBFGS step = 0.000099184 Function value and RMS = -10088.7417669585 0.0000173611 after 12 LBFGS steps Proposed step size: 0.0000456011 New energy: -10088.7417668952 LBFGS step = 0.000045601 Function value and RMS = -10088.7417668952 0.0000146300 after 13 LBFGS steps Proposed step size: 0.0000769696 New energy: -10088.7417669231 LBFGS step = 0.000076970 Function value and RMS = -10088.7417669231 0.0000179037 after 14 LBFGS steps Proposed step size: 0.0000315602 New energy: -10088.7417669604 LBFGS step = 0.000031560 Function value and RMS = -10088.7417669604 0.0000197316 after 15 LBFGS steps Proposed step size: 0.0000420589 New energy: -10088.7417670516 LBFGS step = 0.000042059 Function value and RMS = -10088.7417670516 0.0000165413 after 16 LBFGS steps Proposed step size: 0.0000731876 New energy: -10088.7417668793 LBFGS step = 0.000073188 Function value and RMS = -10088.7417668793 0.0000366116 after 17 LBFGS steps Proposed step size: 0.0000112270 New energy: -10088.7417669771 LBFGS step = 0.000011227 Function value and RMS = -10088.7417669771 0.0000168926 after 18 LBFGS steps Proposed step size: 0.0000173798 New energy: -10088.7417669622 LBFGS step = 0.000017380 Function value and RMS = -10088.7417669622 0.0000149002 after 19 LBFGS steps Proposed step size: 0.0000548300 New energy: -10088.7417669250 LBFGS step = 0.000054830 Function value and RMS = -10088.7417669250 0.0000181447 after 20 LBFGS steps Proposed step size: 0.0000790705 New energy: -10088.7417669622 LBFGS step = 0.000079071 Function value and RMS = -10088.7417669622 0.0000306437 after 21 LBFGS steps Proposed step size: 0.0000579811 New energy: -10088.7417669920 LBFGS step = 0.000057981 Function value and RMS = -10088.7417669920 0.0000168512 after 22 LBFGS steps Proposed step size: 0.0000485842 New energy: -10088.7417669296 LBFGS step = 0.000048584 Function value and RMS = -10088.7417669296 0.0000139044 after 23 LBFGS steps Proposed step size: 0.0000453485 New energy: -10088.7417669827 LBFGS step = 0.000045348 Function value and RMS = -10088.7417669827 0.0000181588 after 24 LBFGS steps Proposed step size: 0.0000723697 New energy: -10088.7417669995 LBFGS step = 0.000072370 Function value and RMS = -10088.7417669995 0.0000302932 after 25 LBFGS steps Proposed step size: 0.0000184080 New energy: -10088.7417669697 LBFGS step = 0.000018408 Function value and RMS = -10088.7417669697 0.0000160201 after 26 LBFGS steps Proposed step size: 0.0000226666 New energy: -10088.7417670060 LBFGS step = 0.000022667 Function value and RMS = -10088.7417670060 0.0000149205 after 27 LBFGS steps Proposed step size: 0.0000387285 New energy: -10088.7417669157 LBFGS step = 0.000038728 Function value and RMS = -10088.7417669157 0.0000181333 after 28 LBFGS steps Proposed step size: 0.0000901558 New energy: -10088.7417669306 LBFGS step = 0.000090156 Function value and RMS = -10088.7417669306 0.0000373303 after 29 LBFGS steps Proposed step size: 0.0000378921 New energy: -10088.7417669315 LBFGS step = 0.000037892 Function value and RMS = -10088.7417669315 0.0000158003 after 30 LBFGS steps Proposed step size: 0.0000277515 New energy: -10088.7417669510 LBFGS step = 0.000027752 Function value and RMS = -10088.7417669510 0.0000132686 after 31 LBFGS steps Proposed step size: 0.0000345840 New energy: -10088.7417669734 LBFGS step = 0.000034584 Function value and RMS = -10088.7417669734 0.0000164137 after 32 LBFGS steps Proposed step size: 0.0000565787 New energy: -10088.7417670256 LBFGS step = 0.000056579 Function value and RMS = -10088.7417670256 0.0000242290 after 33 LBFGS steps Proposed step size: 0.0000737863 New energy: -10088.7417669399 LBFGS step = 0.000073786 Function value and RMS = -10088.7417669399 0.0000190608 after 34 LBFGS steps Proposed step size: 0.0000147022 New energy: -10088.7417669650 LBFGS step = 0.000014702 Function value and RMS = -10088.7417669650 0.0000131281 after 35 LBFGS steps Proposed step size: 0.0000306791 New energy: -10088.7417669920 LBFGS step = 0.000030679 Function value and RMS = -10088.7417669920 0.0000179458 after 36 LBFGS steps Proposed step size: 0.0000325444 New energy: -10088.7417669548 LBFGS step = 0.000032544 Function value and RMS = -10088.7417669548 0.0000242317 after 37 LBFGS steps Proposed step size: 0.0000361778 New energy: -10088.7417669622 LBFGS step = 0.000036178 Function value and RMS = -10088.7417669622 0.0000179048 after 38 LBFGS steps Proposed step size: 0.0000866434 New energy: -10088.7417669576 LBFGS step = 0.000086643 Function value and RMS = -10088.7417669576 0.0000224766 after 39 LBFGS steps Proposed step size: 0.0000433125 New energy: -10088.7417669576 LBFGS step = 0.000043313 Function value and RMS = -10088.7417669576 0.0000213781 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003967288 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000214 Beginning of optimization cycle 181. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.76630 -7.79830 -7.73430 -10088.741770843044 -10088.741770838387 -10088.741766957566 Predicted gradient component = -0.0000023283 Function value and RMS = -7.7983011330 0.0000848127 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0054964915 ,factor on device: 0.0054964915 ,G norm: 0.0054964915 Proposed step size: 0.0005496491 D,D2,D3,E+,E-,E = -7.79331 -7.79830 -7.78831 -10088.741770843044 -10088.741770865396 -10088.741766957566 Predicted gradient component = 0.0000111759 New energy: -7.7983011182 LBFGS step = 0.000003021 Function value and RMS = -7.7983011182 0.0001238820 after 1 LBFGS steps Eigenvalue % change = 0.000000190 Diagonal inverse Hessian elements = 0.0002151923 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798301 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798301 0.000000 0.500000 0.000996 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417669399 0.0000213781 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000082129 New energy: -10088.7417669958 LBFGS step = 0.000008213 Function value and RMS = -10088.7417669958 0.0000172222 after 1 LBFGS steps Proposed step size: 0.0000672983 New energy: -10088.7417668756 LBFGS step = 0.000067298 Function value and RMS = -10088.7417668756 0.0000251109 after 2 LBFGS steps Proposed step size: 0.0000443581 New energy: -10088.7417670339 LBFGS step = 0.000044358 Function value and RMS = -10088.7417670339 0.0000273240 after 3 LBFGS steps Proposed step size: 0.0000046117 New energy: -10088.7417670200 LBFGS step = 0.000004612 Function value and RMS = -10088.7417670200 0.0000166378 after 4 LBFGS steps Proposed step size: 0.0000407977 New energy: -10088.7417669855 LBFGS step = 0.000040798 Function value and RMS = -10088.7417669855 0.0000125883 after 5 LBFGS steps Proposed step size: 0.0000528523 New energy: -10088.7417669576 LBFGS step = 0.000052852 Function value and RMS = -10088.7417669576 0.0000170078 after 6 LBFGS steps Proposed step size: 0.0000844385 New energy: -10088.7417669445 LBFGS step = 0.000084438 Function value and RMS = -10088.7417669445 0.0000204251 after 7 LBFGS steps Proposed step size: 0.0001803395 New energy: -10088.7417669501 LBFGS step = 0.000180339 Function value and RMS = -10088.7417669501 0.0000842053 after 8 LBFGS steps Proposed step size: 0.0000742284 New energy: -10088.7417670190 LBFGS step = 0.000074228 Function value and RMS = -10088.7417670190 0.0000128158 after 9 LBFGS steps Proposed step size: 0.0000046318 New energy: -10088.7417669380 LBFGS step = 0.000004632 Function value and RMS = -10088.7417669380 0.0000108909 after 10 LBFGS steps Proposed step size: 0.0000198351 New energy: -10088.7417669641 LBFGS step = 0.000019835 Function value and RMS = -10088.7417669641 0.0000144172 after 11 LBFGS steps Proposed step size: 0.0000531158 New energy: -10088.7417669389 LBFGS step = 0.000053116 Function value and RMS = -10088.7417669389 0.0000242149 after 12 LBFGS steps Proposed step size: 0.0000883410 New energy: -10088.7417669902 LBFGS step = 0.000088341 Function value and RMS = -10088.7417669902 0.0000181853 after 13 LBFGS steps Proposed step size: 0.0000493138 New energy: -10088.7417669566 LBFGS step = 0.000049314 Function value and RMS = -10088.7417669566 0.0000141797 after 14 LBFGS steps Proposed step size: 0.0000668483 New energy: -10088.7417670060 LBFGS step = 0.000066848 Function value and RMS = -10088.7417670060 0.0000169995 after 15 LBFGS steps Proposed step size: 0.0000250397 New energy: -10088.7417669995 LBFGS step = 0.000025040 Function value and RMS = -10088.7417669995 0.0000177458 after 16 LBFGS steps Proposed step size: 0.0000368139 New energy: -10088.7417670107 LBFGS step = 0.000036814 Function value and RMS = -10088.7417670107 0.0000159499 after 17 LBFGS steps Proposed step size: 0.0000668332 New energy: -10088.7417670013 LBFGS step = 0.000066833 Function value and RMS = -10088.7417670013 0.0000282551 after 18 LBFGS steps Proposed step size: 0.0000192689 New energy: -10088.7417670004 LBFGS step = 0.000019269 Function value and RMS = -10088.7417670004 0.0000153362 after 19 LBFGS steps Proposed step size: 0.0000221301 New energy: -10088.7417669920 LBFGS step = 0.000022130 Function value and RMS = -10088.7417669920 0.0000143151 after 20 LBFGS steps Proposed step size: 0.0000504040 New energy: -10088.7417670079 LBFGS step = 0.000050404 Function value and RMS = -10088.7417670079 0.0000164254 after 21 LBFGS steps Proposed step size: 0.0000795152 New energy: -10088.7417669334 LBFGS step = 0.000079515 Function value and RMS = -10088.7417669334 0.0000361849 after 22 LBFGS steps Proposed step size: 0.0000251981 New energy: -10088.7417670069 LBFGS step = 0.000025198 Function value and RMS = -10088.7417670069 0.0000157343 after 23 LBFGS steps Proposed step size: 0.0000255840 New energy: -10088.7417669436 LBFGS step = 0.000025584 Function value and RMS = -10088.7417669436 0.0000122086 after 24 LBFGS steps Proposed step size: 0.0000328071 New energy: -10088.7417670451 LBFGS step = 0.000032807 Function value and RMS = -10088.7417670451 0.0000153624 after 25 LBFGS steps Proposed step size: 0.0000590632 New energy: -10088.7417669510 LBFGS step = 0.000059063 Function value and RMS = -10088.7417669510 0.0000195658 after 26 LBFGS steps Proposed step size: 0.0001160893 New energy: -10088.7417670600 LBFGS step = 0.000116089 Function value and RMS = -10088.7417670600 0.0000391370 after 27 LBFGS steps Proposed step size: 0.0000154814 New energy: -10088.7417670302 LBFGS step = 0.000015481 Function value and RMS = -10088.7417670302 0.0000122543 after 28 LBFGS steps Proposed step size: 0.0000013526 New energy: -10088.7417669902 LBFGS step = 0.000001353 Function value and RMS = -10088.7417669902 0.0000120889 after 29 LBFGS steps Proposed step size: 0.0000230178 New energy: -10088.7417669548 LBFGS step = 0.000023018 Function value and RMS = -10088.7417669548 0.0000156208 after 30 LBFGS steps Proposed step size: 0.0000655441 New energy: -10088.7417670218 LBFGS step = 0.000065544 Function value and RMS = -10088.7417670218 0.0000310859 after 31 LBFGS steps Proposed step size: 0.0000678609 New energy: -10088.7417669641 LBFGS step = 0.000067861 Function value and RMS = -10088.7417669641 0.0000160559 after 32 LBFGS steps Proposed step size: 0.0000381341 New energy: -10088.7417669799 LBFGS step = 0.000038134 Function value and RMS = -10088.7417669799 0.0000124191 after 33 LBFGS steps Proposed step size: 0.0000631745 New energy: -10088.7417670079 LBFGS step = 0.000063174 Function value and RMS = -10088.7417670079 0.0000183031 after 34 LBFGS steps Proposed step size: 0.0000635209 New energy: -10088.7417669930 LBFGS step = 0.000063521 Function value and RMS = -10088.7417669930 0.0000265112 after 35 LBFGS steps Proposed step size: 0.0000291873 New energy: -10088.7417670311 LBFGS step = 0.000029187 Function value and RMS = -10088.7417670311 0.0000184447 after 36 LBFGS steps Proposed step size: 0.0000571215 New energy: -10088.7417669669 LBFGS step = 0.000057121 Function value and RMS = -10088.7417669669 0.0000152772 after 37 LBFGS steps Proposed step size: 0.0000318633 New energy: -10088.7417669883 LBFGS step = 0.000031863 Function value and RMS = -10088.7417669883 0.0000231782 after 38 LBFGS steps Proposed step size: 0.0000294711 New energy: -10088.7417670153 LBFGS step = 0.000029471 Function value and RMS = -10088.7417670153 0.0000184173 after 39 LBFGS steps Proposed step size: 0.0000905253 New energy: -10088.7417670032 LBFGS step = 0.000090525 Function value and RMS = -10088.7417670032 0.0000178052 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0010641629 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000178 Beginning of optimization cycle 182. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77189 -7.79828 -7.74549 -10088.741770884022 -10088.741770894267 -10088.741767003201 Predicted gradient component = 0.0000051223 Function value and RMS = -7.7982814692 0.0000539502 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0034963739 ,factor on device: 0.0034963739 ,G norm: 0.0034963739 Proposed step size: 0.0003496374 D,D2,D3,E+,E-,E = -7.76630 -7.79828 -7.73432 -10088.741770874709 -10088.741770897992 -10088.741767003201 Predicted gradient component = 0.0000116415 New energy: -7.7982814717 LBFGS step = 0.000001222 Function value and RMS = -7.7982814717 0.0000403202 after 1 LBFGS steps Eigenvalue % change = 0.000000032 Diagonal inverse Hessian elements = 0.0002408863 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798281 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798281 0.000000 0.500000 0.003033 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417669958 0.0000178052 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000786960 New energy: -10088.7417670479 LBFGS step = 0.000078696 Function value and RMS = -10088.7417670479 0.0000343438 after 1 LBFGS steps Proposed step size: 0.0000075796 New energy: -10088.7417669939 LBFGS step = 0.000007580 Function value and RMS = -10088.7417669939 0.0000153605 after 2 LBFGS steps Proposed step size: 0.0000114605 New energy: -10088.7417670749 LBFGS step = 0.000011461 Function value and RMS = -10088.7417670749 0.0000123943 after 3 LBFGS steps Proposed step size: 0.0000396296 New energy: -10088.7417670311 LBFGS step = 0.000039630 Function value and RMS = -10088.7417670311 0.0000172864 after 4 LBFGS steps Proposed step size: 0.0000615748 New energy: -10088.7417670563 LBFGS step = 0.000061575 Function value and RMS = -10088.7417670563 0.0000179636 after 5 LBFGS steps Proposed step size: 0.0001349801 New energy: -10088.7417670265 LBFGS step = 0.000134980 Function value and RMS = -10088.7417670265 0.0000645385 after 6 LBFGS steps Proposed step size: 0.0000087078 New energy: -10088.7417670246 LBFGS step = 0.000008708 Function value and RMS = -10088.7417670246 0.0000168042 after 7 LBFGS steps Proposed step size: 0.0000098673 New energy: -10088.7417669799 LBFGS step = 0.000009867 Function value and RMS = -10088.7417669799 0.0000104012 after 8 LBFGS steps Proposed step size: 0.0000413385 New energy: -10088.7417670377 LBFGS step = 0.000041339 Function value and RMS = -10088.7417670377 0.0000140216 after 9 LBFGS steps Proposed step size: 0.0000525578 New energy: -10088.7417670451 LBFGS step = 0.000052558 Function value and RMS = -10088.7417670451 0.0000159132 after 10 LBFGS steps Proposed step size: 0.0001590109 New energy: -10088.7417670116 LBFGS step = 0.000159011 Function value and RMS = -10088.7417670116 0.0000687714 after 11 LBFGS steps Proposed step size: 0.0000385422 New energy: -10088.7417670498 LBFGS step = 0.000038542 Function value and RMS = -10088.7417670498 0.0000122115 after 12 LBFGS steps Proposed step size: 0.0000019099 New energy: -10088.7417670907 LBFGS step = 0.000001910 Function value and RMS = -10088.7417670907 0.0000104539 after 13 LBFGS steps Proposed step size: 0.0000275364 New energy: -10088.7417670721 LBFGS step = 0.000027536 Function value and RMS = -10088.7417670721 0.0000134693 after 14 LBFGS steps Proposed step size: 0.0000553055 New energy: -10088.7417670209 LBFGS step = 0.000055305 Function value and RMS = -10088.7417670209 0.0000320202 after 15 LBFGS steps Proposed step size: 0.0000461433 New energy: -10088.7417670386 LBFGS step = 0.000046143 Function value and RMS = -10088.7417670386 0.0000151764 after 16 LBFGS steps Proposed step size: 0.0000466795 New energy: -10088.7417670218 LBFGS step = 0.000046680 Function value and RMS = -10088.7417670218 0.0000122025 after 17 LBFGS steps Proposed step size: 0.0000499528 New energy: -10088.7417670833 LBFGS step = 0.000049953 Function value and RMS = -10088.7417670833 0.0000156278 after 18 LBFGS steps Proposed step size: 0.0000915651 New energy: -10088.7417670246 LBFGS step = 0.000091565 Function value and RMS = -10088.7417670246 0.0000331271 after 19 LBFGS steps Proposed step size: 0.0000341306 New energy: -10088.7417670544 LBFGS step = 0.000034131 Function value and RMS = -10088.7417670544 0.0000171769 after 20 LBFGS steps Proposed step size: 0.0000195459 New energy: -10088.7417670172 LBFGS step = 0.000019546 Function value and RMS = -10088.7417670172 0.0000142752 after 21 LBFGS steps Proposed step size: 0.0000284020 New energy: -10088.7417670023 LBFGS step = 0.000028402 Function value and RMS = -10088.7417670023 0.0000159740 after 22 LBFGS steps Proposed step size: 0.0000712692 New energy: -10088.7417669883 LBFGS step = 0.000071269 Function value and RMS = -10088.7417669883 0.0000344615 after 23 LBFGS steps Proposed step size: 0.0000438427 New energy: -10088.7417670721 LBFGS step = 0.000043843 Function value and RMS = -10088.7417670721 0.0000165739 after 24 LBFGS steps Proposed step size: 0.0000401142 New energy: -10088.7417670246 LBFGS step = 0.000040114 Function value and RMS = -10088.7417670246 0.0000138253 after 25 LBFGS steps Proposed step size: 0.0000554299 New energy: -10088.7417669594 LBFGS step = 0.000055430 Function value and RMS = -10088.7417669594 0.0000163117 after 26 LBFGS steps Proposed step size: 0.0000864260 New energy: -10088.7417670330 LBFGS step = 0.000086426 Function value and RMS = -10088.7417670330 0.0000330565 after 27 LBFGS steps Proposed step size: 0.0000474293 New energy: -10088.7417670079 LBFGS step = 0.000047429 Function value and RMS = -10088.7417670079 0.0000165112 after 28 LBFGS steps Proposed step size: 0.0000246900 New energy: -10088.7417670358 LBFGS step = 0.000024690 Function value and RMS = -10088.7417670358 0.0000128022 after 29 LBFGS steps Proposed step size: 0.0000298203 New energy: -10088.7417670889 LBFGS step = 0.000029820 Function value and RMS = -10088.7417670889 0.0000162617 after 30 LBFGS steps Proposed step size: 0.0000661919 New energy: -10088.7417670675 LBFGS step = 0.000066192 Function value and RMS = -10088.7417670675 0.0000316203 after 31 LBFGS steps Proposed step size: 0.0000213299 New energy: -10088.7417670209 LBFGS step = 0.000021330 Function value and RMS = -10088.7417670209 0.0000162439 after 32 LBFGS steps Proposed step size: 0.0000427788 New energy: -10088.7417669864 LBFGS step = 0.000042779 Function value and RMS = -10088.7417669864 0.0000137648 after 33 LBFGS steps Proposed step size: 0.0000424956 New energy: -10088.7417670153 LBFGS step = 0.000042496 Function value and RMS = -10088.7417670153 0.0000158022 after 34 LBFGS steps Proposed step size: 0.0000899764 New energy: -10088.7417669473 LBFGS step = 0.000089976 Function value and RMS = -10088.7417669473 0.0000395054 after 35 LBFGS steps Proposed step size: 0.0000408331 New energy: -10088.7417670619 LBFGS step = 0.000040833 Function value and RMS = -10088.7417670619 0.0000152387 after 36 LBFGS steps Proposed step size: 0.0000146500 New energy: -10088.7417671252 LBFGS step = 0.000014650 Function value and RMS = -10088.7417671252 0.0000123182 after 37 LBFGS steps Proposed step size: 0.0000281732 New energy: -10088.7417670125 LBFGS step = 0.000028173 Function value and RMS = -10088.7417670125 0.0000154866 after 38 LBFGS steps Proposed step size: 0.0000573514 New energy: -10088.7417670665 LBFGS step = 0.000057351 Function value and RMS = -10088.7417670665 0.0000239296 after 39 LBFGS steps Proposed step size: 0.0000932084 New energy: -10088.7417670256 LBFGS step = 0.000093208 Function value and RMS = -10088.7417670256 0.0000194497 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007434964 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000194 Beginning of optimization cycle 183. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.76164 -7.79829 -7.72499 -10088.741770903580 -10088.741770909168 -10088.741767025553 Predicted gradient component = 0.0000027940 Function value and RMS = -7.7982939561 0.0000398429 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0025821145 ,factor on device: 0.0025821145 ,G norm: 0.0025821145 Proposed step size: 0.0002582115 D,D2,D3,E+,E-,E = -7.73184 -7.79829 -7.66539 -10088.741770873778 -10088.741770909168 -10088.741767025553 Predicted gradient component = 0.0000176951 New energy: -7.7982939486 LBFGS step = 0.000000667 Function value and RMS = -7.7982939486 0.0000364461 after 1 LBFGS steps Eigenvalue % change = 0.000000097 Diagonal inverse Hessian elements = 0.0002422391 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798294 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798294 -0.000000 0.500000 0.334890 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417670367 0.0000194497 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000221554 New energy: -10088.7417670358 LBFGS step = 0.000022155 Function value and RMS = -10088.7417670358 0.0000127717 after 1 LBFGS steps Proposed step size: 0.0000355084 New energy: -10088.7417670023 LBFGS step = 0.000035508 Function value and RMS = -10088.7417670023 0.0000171224 after 2 LBFGS steps Proposed step size: 0.0000419173 New energy: -10088.7417670656 LBFGS step = 0.000041917 Function value and RMS = -10088.7417670656 0.0000230753 after 3 LBFGS steps Proposed step size: 0.0000389827 New energy: -10088.7417669678 LBFGS step = 0.000038983 Function value and RMS = -10088.7417669678 0.0000173537 after 4 LBFGS steps Proposed step size: 0.0000907285 New energy: -10088.7417669958 LBFGS step = 0.000090729 Function value and RMS = -10088.7417669958 0.0000229845 after 5 LBFGS steps Proposed step size: 0.0000504563 New energy: -10088.7417670721 LBFGS step = 0.000050456 Function value and RMS = -10088.7417670721 0.0000225286 after 6 LBFGS steps Proposed step size: 0.0000057495 New energy: -10088.7417671056 LBFGS step = 0.000005749 Function value and RMS = -10088.7417671056 0.0000168579 after 7 LBFGS steps Proposed step size: 0.0000557779 New energy: -10088.7417670442 LBFGS step = 0.000055778 Function value and RMS = -10088.7417670442 0.0000174350 after 8 LBFGS steps Proposed step size: 0.0000504932 New energy: -10088.7417670805 LBFGS step = 0.000050493 Function value and RMS = -10088.7417670805 0.0000309942 after 9 LBFGS steps Proposed step size: 0.0000138435 New energy: -10088.7417670395 LBFGS step = 0.000013844 Function value and RMS = -10088.7417670395 0.0000179733 after 10 LBFGS steps Proposed step size: 0.0000504967 New energy: -10088.7417670963 LBFGS step = 0.000050497 Function value and RMS = -10088.7417670963 0.0000133629 after 11 LBFGS steps Proposed step size: 0.0000449117 New energy: -10088.7417670302 LBFGS step = 0.000044912 Function value and RMS = -10088.7417670302 0.0000163921 after 12 LBFGS steps Proposed step size: 0.0000728217 New energy: -10088.7417671317 LBFGS step = 0.000072822 Function value and RMS = -10088.7417671317 0.0000189788 after 13 LBFGS steps Proposed step size: 0.0001603205 New energy: -10088.7417670675 LBFGS step = 0.000160320 Function value and RMS = -10088.7417670675 0.0000964367 after 14 LBFGS steps Proposed step size: 0.0000680697 New energy: -10088.7417670628 LBFGS step = 0.000068070 Function value and RMS = -10088.7417670628 0.0000137263 after 15 LBFGS steps Proposed step size: 0.0000023919 New energy: -10088.7417670451 LBFGS step = 0.000002392 Function value and RMS = -10088.7417670451 0.0000111554 after 16 LBFGS steps Proposed step size: 0.0000288150 New energy: -10088.7417670293 LBFGS step = 0.000028815 Function value and RMS = -10088.7417670293 0.0000148276 after 17 LBFGS steps Proposed step size: 0.0000615172 New energy: -10088.7417670358 LBFGS step = 0.000061517 Function value and RMS = -10088.7417670358 0.0000347020 after 18 LBFGS steps Proposed step size: 0.0000301122 New energy: -10088.7417670665 LBFGS step = 0.000030112 Function value and RMS = -10088.7417670665 0.0000165316 after 19 LBFGS steps Proposed step size: 0.0000509432 New energy: -10088.7417670870 LBFGS step = 0.000050943 Function value and RMS = -10088.7417670870 0.0000122300 after 20 LBFGS steps Proposed step size: 0.0000479594 New energy: -10088.7417670712 LBFGS step = 0.000047959 Function value and RMS = -10088.7417670712 0.0000149975 after 21 LBFGS steps Proposed step size: 0.0000733744 New energy: -10088.7417670824 LBFGS step = 0.000073374 Function value and RMS = -10088.7417670824 0.0000193009 after 22 LBFGS steps Proposed step size: 0.0001430643 New energy: -10088.7417670414 LBFGS step = 0.000143064 Function value and RMS = -10088.7417670414 0.0000570596 after 23 LBFGS steps Proposed step size: 0.0000479622 New energy: -10088.7417670349 LBFGS step = 0.000047962 Function value and RMS = -10088.7417670349 0.0000138012 after 24 LBFGS steps Proposed step size: 0.0000114360 New energy: -10088.7417670628 LBFGS step = 0.000011436 Function value and RMS = -10088.7417670628 0.0000113204 after 25 LBFGS steps Proposed step size: 0.0000107605 New energy: -10088.7417670712 LBFGS step = 0.000010761 Function value and RMS = -10088.7417670712 0.0000154881 after 26 LBFGS steps Proposed step size: 0.0000529101 New energy: -10088.7417670609 LBFGS step = 0.000052910 Function value and RMS = -10088.7417670609 0.0000193712 after 27 LBFGS steps Proposed step size: 0.0001548936 New energy: -10088.7417670339 LBFGS step = 0.000154894 Function value and RMS = -10088.7417670339 0.0000546500 after 28 LBFGS steps Proposed step size: 0.0000021869 New energy: -10088.7417670395 LBFGS step = 0.000002187 Function value and RMS = -10088.7417670395 0.0000139949 after 29 LBFGS steps Proposed step size: 0.0000196953 New energy: -10088.7417670432 LBFGS step = 0.000019695 Function value and RMS = -10088.7417670432 0.0000117512 after 30 LBFGS steps Proposed step size: 0.0000569786 New energy: -10088.7417670898 LBFGS step = 0.000056979 Function value and RMS = -10088.7417670898 0.0000164047 after 31 LBFGS steps Proposed step size: 0.0000666952 New energy: -10088.7417670786 LBFGS step = 0.000066695 Function value and RMS = -10088.7417670786 0.0000203352 after 32 LBFGS steps Proposed step size: 0.0001534551 New energy: -10088.7417670824 LBFGS step = 0.000153455 Function value and RMS = -10088.7417670824 0.0000503637 after 33 LBFGS steps Proposed step size: 0.0000349334 New energy: -10088.7417670740 LBFGS step = 0.000034933 Function value and RMS = -10088.7417670740 0.0000137034 after 34 LBFGS steps Proposed step size: 0.0000102659 New energy: -10088.7417671112 LBFGS step = 0.000010266 Function value and RMS = -10088.7417671112 0.0000117022 after 35 LBFGS steps Proposed step size: 0.0000176253 New energy: -10088.7417670479 LBFGS step = 0.000017625 Function value and RMS = -10088.7417670479 0.0000160602 after 36 LBFGS steps Proposed step size: 0.0000541762 New energy: -10088.7417670609 LBFGS step = 0.000054176 Function value and RMS = -10088.7417670609 0.0000230554 after 37 LBFGS steps Proposed step size: 0.0001101689 New energy: -10088.7417670749 LBFGS step = 0.000110169 Function value and RMS = -10088.7417670749 0.0000195627 after 38 LBFGS steps Proposed step size: 0.0000535568 New energy: -10088.7417671019 LBFGS step = 0.000053557 Function value and RMS = -10088.7417671019 0.0000133341 after 39 LBFGS steps Proposed step size: 0.0000788528 New energy: -10088.7417670228 LBFGS step = 0.000078853 Function value and RMS = -10088.7417670228 0.0000188473 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008911767 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000188 Beginning of optimization cycle 184. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.93394 -7.79821 -8.06967 -10088.741770970635 -10088.741771008819 -10088.741767022759 Predicted gradient component = 0.0000190921 Function value and RMS = -7.7982066227 0.0000990401 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0064185338 ,factor on device: 0.0064185338 ,G norm: 0.0064185338 Proposed step size: 0.0006418534 D,D2,D3,E+,E-,E = -7.93301 -7.79821 -8.06780 -10088.741770994850 -10088.741770983674 -10088.741767022759 Predicted gradient component = -0.0000055879 New energy: -7.7982065879 LBFGS step = 0.000004120 Function value and RMS = -7.7982065879 0.0001837859 after 1 LBFGS steps Eigenvalue % change = 0.000000447 Diagonal inverse Hessian elements = 0.0002163721 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798207 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798207 -0.000000 0.500000 0.001503 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417670293 0.0000188473 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000414750 New energy: -10088.7417670144 LBFGS step = 0.000041475 Function value and RMS = -10088.7417670144 0.0000228478 after 1 LBFGS steps Proposed step size: 0.0000267243 New energy: -10088.7417670786 LBFGS step = 0.000026724 Function value and RMS = -10088.7417670786 0.0000177964 after 2 LBFGS steps Proposed step size: 0.0000682335 New energy: -10088.7417671382 LBFGS step = 0.000068233 Function value and RMS = -10088.7417671382 0.0000261156 after 3 LBFGS steps Proposed step size: 0.0000407858 New energy: -10088.7417670367 LBFGS step = 0.000040786 Function value and RMS = -10088.7417670367 0.0000225182 after 4 LBFGS steps Proposed step size: 0.0000078658 New energy: -10088.7417670880 LBFGS step = 0.000007866 Function value and RMS = -10088.7417670880 0.0000160484 after 5 LBFGS steps Proposed step size: 0.0000712984 New energy: -10088.7417670172 LBFGS step = 0.000071298 Function value and RMS = -10088.7417670172 0.0000140012 after 6 LBFGS steps Proposed step size: 0.0000594791 New energy: -10088.7417671047 LBFGS step = 0.000059479 Function value and RMS = -10088.7417671047 0.0000202149 after 7 LBFGS steps Proposed step size: 0.0000950727 New energy: -10088.7417670274 LBFGS step = 0.000095073 Function value and RMS = -10088.7417670274 0.0000176137 after 8 LBFGS steps Proposed step size: 0.0001162869 New energy: -10088.7417670330 LBFGS step = 0.000116287 Function value and RMS = -10088.7417670330 0.0000409495 after 9 LBFGS steps Proposed step size: 0.0000342832 New energy: -10088.7417670675 LBFGS step = 0.000034283 Function value and RMS = -10088.7417670675 0.0000154874 after 10 LBFGS steps Proposed step size: 0.0000035250 New energy: -10088.7417671280 LBFGS step = 0.000003525 Function value and RMS = -10088.7417671280 0.0000136793 after 11 LBFGS steps Proposed step size: 0.0000250962 New energy: -10088.7417670777 LBFGS step = 0.000025096 Function value and RMS = -10088.7417670777 0.0000169457 after 12 LBFGS steps Proposed step size: 0.0000988714 New energy: -10088.7417670833 LBFGS step = 0.000098871 Function value and RMS = -10088.7417670833 0.0000424700 after 13 LBFGS steps Proposed step size: 0.0000489730 New energy: -10088.7417670377 LBFGS step = 0.000048973 Function value and RMS = -10088.7417670377 0.0000181430 after 14 LBFGS steps Proposed step size: 0.0000588631 New energy: -10088.7417670917 LBFGS step = 0.000058863 Function value and RMS = -10088.7417670917 0.0000129510 after 15 LBFGS steps Proposed step size: 0.0000667886 New energy: -10088.7417670451 LBFGS step = 0.000066789 Function value and RMS = -10088.7417670451 0.0000161063 after 16 LBFGS steps Proposed step size: 0.0000839549 New energy: -10088.7417671494 LBFGS step = 0.000083955 Function value and RMS = -10088.7417671494 0.0000280939 after 17 LBFGS steps Proposed step size: 0.0000821870 New energy: -10088.7417671140 LBFGS step = 0.000082187 Function value and RMS = -10088.7417671140 0.0000170623 after 18 LBFGS steps Proposed step size: 0.0000237523 New energy: -10088.7417671140 LBFGS step = 0.000023752 Function value and RMS = -10088.7417671140 0.0000139358 after 19 LBFGS steps Proposed step size: 0.0000391011 New energy: -10088.7417671457 LBFGS step = 0.000039101 Function value and RMS = -10088.7417671457 0.0000279655 after 20 LBFGS steps Proposed step size: 0.0000369315 New energy: -10088.7417671466 LBFGS step = 0.000036932 Function value and RMS = -10088.7417671466 0.0000201978 after 21 LBFGS steps Proposed step size: 0.0000447806 New energy: -10088.7417670880 LBFGS step = 0.000044781 Function value and RMS = -10088.7417670880 0.0000179276 after 22 LBFGS steps Proposed step size: 0.0001288315 New energy: -10088.7417671904 LBFGS step = 0.000128831 Function value and RMS = -10088.7417671904 0.0000220611 after 23 LBFGS steps Proposed step size: 0.0001144500 New energy: -10088.7417670367 LBFGS step = 0.000114450 Function value and RMS = -10088.7417670367 0.0000393741 after 24 LBFGS steps Proposed step size: 0.0000117778 New energy: -10088.7417671271 LBFGS step = 0.000011778 Function value and RMS = -10088.7417671271 0.0000175022 after 25 LBFGS steps Proposed step size: 0.0000085354 New energy: -10088.7417670684 LBFGS step = 0.000008535 Function value and RMS = -10088.7417670684 0.0000132748 after 26 LBFGS steps Proposed step size: 0.0000345644 New energy: -10088.7417671094 LBFGS step = 0.000034564 Function value and RMS = -10088.7417671094 0.0000181801 after 27 LBFGS steps Proposed step size: 0.0000676933 New energy: -10088.7417671252 LBFGS step = 0.000067693 Function value and RMS = -10088.7417671252 0.0000189129 after 28 LBFGS steps Proposed step size: 0.0001718470 New energy: -10088.7417670526 LBFGS step = 0.000171847 Function value and RMS = -10088.7417670526 0.0000664747 after 29 LBFGS steps Proposed step size: 0.0000374334 New energy: -10088.7417671038 LBFGS step = 0.000037433 Function value and RMS = -10088.7417671038 0.0000170748 after 30 LBFGS steps Proposed step size: 0.0000161885 New energy: -10088.7417671401 LBFGS step = 0.000016188 Function value and RMS = -10088.7417671401 0.0000111845 after 31 LBFGS steps Proposed step size: 0.0000543233 New energy: -10088.7417671261 LBFGS step = 0.000054323 Function value and RMS = -10088.7417671261 0.0000150640 after 32 LBFGS steps Proposed step size: 0.0000738304 New energy: -10088.7417671159 LBFGS step = 0.000073830 Function value and RMS = -10088.7417671159 0.0000222602 after 33 LBFGS steps Proposed step size: 0.0001858071 New energy: -10088.7417671457 LBFGS step = 0.000185807 Function value and RMS = -10088.7417671457 0.0000302477 after 34 LBFGS steps Proposed step size: 0.0000110322 New energy: -10088.7417671485 LBFGS step = 0.000011032 Function value and RMS = -10088.7417671485 0.0000150448 after 35 LBFGS steps Proposed step size: 0.0000046347 New energy: -10088.7417671727 LBFGS step = 0.000004635 Function value and RMS = -10088.7417671727 0.0000163362 after 36 LBFGS steps Proposed step size: 0.0000403410 New energy: -10088.7417670907 LBFGS step = 0.000040341 Function value and RMS = -10088.7417670907 0.0000218052 after 37 LBFGS steps Proposed step size: 0.0001167139 New energy: -10088.7417671634 LBFGS step = 0.000116714 Function value and RMS = -10088.7417671634 0.0000319164 after 38 LBFGS steps Proposed step size: 0.0000476161 New energy: -10088.7417671187 LBFGS step = 0.000047616 Function value and RMS = -10088.7417671187 0.0000155615 after 39 LBFGS steps Proposed step size: 0.0000604267 New energy: -10088.7417671401 LBFGS step = 0.000060427 Function value and RMS = -10088.7417671401 0.0000152716 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008139398 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000153 Beginning of optimization cycle 185. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82777 -7.79820 -7.85733 -10088.741771094501 -10088.741771013476 -10088.741767140105 Predicted gradient component = -0.0000405125 Function value and RMS = -7.7981990749 0.0001706766 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0110611058 ,factor on device: 0.0110611058 ,G norm: 0.0110611058 Proposed step size: 0.0011061106 D,D2,D3,E+,E-,E = -7.82404 -7.79820 -7.84988 -10088.741771074943 -10088.741771029308 -10088.741767140105 Predicted gradient component = -0.0000228174 New energy: -7.7981988784 LBFGS step = 0.000012235 Function value and RMS = -7.7981988784 0.0006747070 after 1 LBFGS steps Eigenvalue % change = 0.000002519 Proposed step size: 0.000009491 D,D2,D3,E+,E-,E = -7.81287 -7.79820 -7.82753 -10088.741771096364 -10088.741770996712 -10088.741767140105 Predicted gradient component = -0.0000498258 New energy: -7.7981991026 LBFGS step = 0.000009491 Function value and RMS = -7.7981991026 0.0000392909 after 2 LBFGS steps Eigenvalue % change = 0.000002875 Diagonal inverse Hessian elements = 0.0002150201 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798199 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798199 -0.000000 0.500000 0.000503 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417671243 0.0000152716 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000553339 New energy: -10088.7417670721 LBFGS step = 0.000055334 Function value and RMS = -10088.7417670721 0.0000183042 after 1 LBFGS steps Proposed step size: 0.0001550905 New energy: -10088.7417670712 LBFGS step = 0.000155091 Function value and RMS = -10088.7417670712 0.0000415953 after 2 LBFGS steps Proposed step size: 0.0000223847 New energy: -10088.7417671755 LBFGS step = 0.000022385 Function value and RMS = -10088.7417671755 0.0000167477 after 3 LBFGS steps Proposed step size: 0.0000034779 New energy: -10088.7417671001 LBFGS step = 0.000003478 Function value and RMS = -10088.7417671001 0.0000142742 after 4 LBFGS steps Proposed step size: 0.0000228631 New energy: -10088.7417671289 LBFGS step = 0.000022863 Function value and RMS = -10088.7417671289 0.0000163821 after 5 LBFGS steps Proposed step size: 0.0000760094 New energy: -10088.7417671215 LBFGS step = 0.000076009 Function value and RMS = -10088.7417671215 0.0000334260 after 6 LBFGS steps Proposed step size: 0.0000656925 New energy: -10088.7417671029 LBFGS step = 0.000065692 Function value and RMS = -10088.7417671029 0.0000179891 after 7 LBFGS steps Proposed step size: 0.0000658099 New energy: -10088.7417671159 LBFGS step = 0.000065810 Function value and RMS = -10088.7417671159 0.0000138088 after 8 LBFGS steps Proposed step size: 0.0000706448 New energy: -10088.7417671271 LBFGS step = 0.000070645 Function value and RMS = -10088.7417671271 0.0000176797 after 9 LBFGS steps Proposed step size: 0.0000924083 New energy: -10088.7417670460 LBFGS step = 0.000092408 Function value and RMS = -10088.7417670460 0.0000282165 after 10 LBFGS steps Proposed step size: 0.0000373775 New energy: -10088.7417671354 LBFGS step = 0.000037378 Function value and RMS = -10088.7417671354 0.0000181507 after 11 LBFGS steps Proposed step size: 0.0000390635 New energy: -10088.7417671066 LBFGS step = 0.000039063 Function value and RMS = -10088.7417671066 0.0000161685 after 12 LBFGS steps Proposed step size: 0.0000332442 New energy: -10088.7417671597 LBFGS step = 0.000033244 Function value and RMS = -10088.7417671597 0.0000221936 after 13 LBFGS steps Proposed step size: 0.0000483254 New energy: -10088.7417671680 LBFGS step = 0.000048325 Function value and RMS = -10088.7417671680 0.0000182198 after 14 LBFGS steps Proposed step size: 0.0001111125 New energy: -10088.7417671876 LBFGS step = 0.000111113 Function value and RMS = -10088.7417671876 0.0000237995 after 15 LBFGS steps Proposed step size: 0.0001074944 New energy: -10088.7417672193 LBFGS step = 0.000107494 Function value and RMS = -10088.7417672193 0.0000264264 after 16 LBFGS steps Proposed step size: 0.0000081006 New energy: -10088.7417671736 LBFGS step = 0.000008101 Function value and RMS = -10088.7417671736 0.0000158539 after 17 LBFGS steps Proposed step size: 0.0000294810 New energy: -10088.7417671410 LBFGS step = 0.000029481 Function value and RMS = -10088.7417671410 0.0000145687 after 18 LBFGS steps Proposed step size: 0.0000518436 New energy: -10088.7417671345 LBFGS step = 0.000051844 Function value and RMS = -10088.7417671345 0.0000196357 after 19 LBFGS steps Proposed step size: 0.0001110175 New energy: -10088.7417672006 LBFGS step = 0.000111018 Function value and RMS = -10088.7417672006 0.0000312239 after 20 LBFGS steps Proposed step size: 0.0000403792 New energy: -10088.7417672258 LBFGS step = 0.000040379 Function value and RMS = -10088.7417672258 0.0000159227 after 21 LBFGS steps Proposed step size: 0.0000251617 New energy: -10088.7417672100 LBFGS step = 0.000025162 Function value and RMS = -10088.7417672100 0.0000141651 after 22 LBFGS steps Proposed step size: 0.0000458627 New energy: -10088.7417671466 LBFGS step = 0.000045863 Function value and RMS = -10088.7417671466 0.0000178936 after 23 LBFGS steps Proposed step size: 0.0000840475 New energy: -10088.7417671792 LBFGS step = 0.000084048 Function value and RMS = -10088.7417671792 0.0000363951 after 24 LBFGS steps Proposed step size: 0.0000190140 New energy: -10088.7417671168 LBFGS step = 0.000019014 Function value and RMS = -10088.7417671168 0.0000159345 after 25 LBFGS steps Proposed step size: 0.0000239797 New energy: -10088.7417671196 LBFGS step = 0.000023980 Function value and RMS = -10088.7417671196 0.0000133939 after 26 LBFGS steps Proposed step size: 0.0000390774 New energy: -10088.7417671103 LBFGS step = 0.000039077 Function value and RMS = -10088.7417671103 0.0000164776 after 27 LBFGS steps Proposed step size: 0.0000758248 New energy: -10088.7417671476 LBFGS step = 0.000075825 Function value and RMS = -10088.7417671476 0.0000212734 after 28 LBFGS steps Proposed step size: 0.0001500830 New energy: -10088.7417671476 LBFGS step = 0.000150083 Function value and RMS = -10088.7417671476 0.0000461947 after 29 LBFGS steps Proposed step size: 0.0000281676 New energy: -10088.7417671466 LBFGS step = 0.000028168 Function value and RMS = -10088.7417671466 0.0000128739 after 30 LBFGS steps Proposed step size: 0.0000015221 New energy: -10088.7417671112 LBFGS step = 0.000001522 Function value and RMS = -10088.7417671112 0.0000120666 after 31 LBFGS steps Proposed step size: 0.0000277633 New energy: -10088.7417671550 LBFGS step = 0.000027763 Function value and RMS = -10088.7417671550 0.0000158442 after 32 LBFGS steps Proposed step size: 0.0000671941 New energy: -10088.7417671336 LBFGS step = 0.000067194 Function value and RMS = -10088.7417671336 0.0000240313 after 33 LBFGS steps Proposed step size: 0.0001147344 New energy: -10088.7417671541 LBFGS step = 0.000114734 Function value and RMS = -10088.7417671541 0.0000240453 after 34 LBFGS steps Proposed step size: 0.0000175492 New energy: -10088.7417671811 LBFGS step = 0.000017549 Function value and RMS = -10088.7417671811 0.0000126027 after 35 LBFGS steps Proposed step size: 0.0000263075 New energy: -10088.7417671252 LBFGS step = 0.000026308 Function value and RMS = -10088.7417671252 0.0000148475 after 36 LBFGS steps Proposed step size: 0.0000368740 New energy: -10088.7417671839 LBFGS step = 0.000036874 Function value and RMS = -10088.7417671839 0.0000185115 after 37 LBFGS steps Proposed step size: 0.0000939553 New energy: -10088.7417671382 LBFGS step = 0.000093955 Function value and RMS = -10088.7417671382 0.0000293186 after 38 LBFGS steps Proposed step size: 0.0000335862 New energy: -10088.7417671401 LBFGS step = 0.000033586 Function value and RMS = -10088.7417671401 0.0000148044 after 39 LBFGS steps Proposed step size: 0.0000161974 New energy: -10088.7417672072 LBFGS step = 0.000016197 Function value and RMS = -10088.7417672072 0.0000139030 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007638468 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000139 Beginning of optimization cycle 186. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.79703 -7.79823 -7.79584 -10088.741771131754 -10088.741771079600 -10088.741767207161 Predicted gradient component = -0.0000260770 Function value and RMS = -7.7982261772 0.0001528652 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0099067993 ,factor on device: 0.0099067993 ,G norm: 0.0099067993 Proposed step size: 0.0009906799 D,D2,D3,E+,E-,E = -7.76164 -7.79823 -7.72506 -10088.741771093570 -10088.741771082394 -10088.741767207161 Predicted gradient component = -0.0000055879 New energy: -7.7982260941 LBFGS step = 0.000009814 Function value and RMS = -7.7982260941 0.0005125980 after 1 LBFGS steps Eigenvalue % change = 0.000001065 Proposed step size: 0.000007140 D,D2,D3,E+,E-,E = -7.79890 -7.79823 -7.79956 -10088.741771115921 -10088.741771097295 -10088.741767207161 Predicted gradient component = -0.0000093132 New energy: -7.7982262186 LBFGS step = 0.000007140 Function value and RMS = -7.7982262186 0.0000473194 after 2 LBFGS steps Eigenvalue % change = 0.000001596 Diagonal inverse Hessian elements = 0.0002155084 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798226 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798226 -0.000000 0.500000 0.000385 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417672006 0.0000139030 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000325131 New energy: -10088.7417671848 LBFGS step = 0.000032513 Function value and RMS = -10088.7417671848 0.0000170544 after 1 LBFGS steps Proposed step size: 0.0000722875 New energy: -10088.7417671122 LBFGS step = 0.000072288 Function value and RMS = -10088.7417671122 0.0000305908 after 2 LBFGS steps Proposed step size: 0.0000323987 New energy: -10088.7417671792 LBFGS step = 0.000032399 Function value and RMS = -10088.7417671792 0.0000154759 after 3 LBFGS steps Proposed step size: 0.0000367709 New energy: -10088.7417671960 LBFGS step = 0.000036771 Function value and RMS = -10088.7417671960 0.0000128847 after 4 LBFGS steps Proposed step size: 0.0000353113 New energy: -10088.7417671755 LBFGS step = 0.000035311 Function value and RMS = -10088.7417671755 0.0000157978 after 5 LBFGS steps Proposed step size: 0.0000745669 New energy: -10088.7417671820 LBFGS step = 0.000074567 Function value and RMS = -10088.7417671820 0.0000290666 after 6 LBFGS steps Proposed step size: 0.0000481583 New energy: -10088.7417670963 LBFGS step = 0.000048158 Function value and RMS = -10088.7417670963 0.0000157049 after 7 LBFGS steps Proposed step size: 0.0000139823 New energy: -10088.7417671988 LBFGS step = 0.000013982 Function value and RMS = -10088.7417671988 0.0000125615 after 8 LBFGS steps Proposed step size: 0.0000279939 New energy: -10088.7417671848 LBFGS step = 0.000027994 Function value and RMS = -10088.7417671848 0.0000172903 after 9 LBFGS steps Proposed step size: 0.0000504773 New energy: -10088.7417671178 LBFGS step = 0.000050477 Function value and RMS = -10088.7417671178 0.0000259012 after 10 LBFGS steps Proposed step size: 0.0000350420 New energy: -10088.7417672090 LBFGS step = 0.000035042 Function value and RMS = -10088.7417672090 0.0000162998 after 11 LBFGS steps Proposed step size: 0.0000579515 New energy: -10088.7417671531 LBFGS step = 0.000057951 Function value and RMS = -10088.7417671531 0.0000124507 after 12 LBFGS steps Proposed step size: 0.0000335821 New energy: -10088.7417671606 LBFGS step = 0.000033582 Function value and RMS = -10088.7417671606 0.0000154525 after 13 LBFGS steps Proposed step size: 0.0000566246 New energy: -10088.7417671457 LBFGS step = 0.000056625 Function value and RMS = -10088.7417671457 0.0000158271 after 14 LBFGS steps Proposed step size: 0.0000582695 New energy: -10088.7417671503 LBFGS step = 0.000058270 Function value and RMS = -10088.7417671503 0.0000290090 after 15 LBFGS steps Proposed step size: 0.0000150310 New energy: -10088.7417671736 LBFGS step = 0.000015031 Function value and RMS = -10088.7417671736 0.0000137584 after 16 LBFGS steps Proposed step size: 0.0000074521 New energy: -10088.7417671885 LBFGS step = 0.000007452 Function value and RMS = -10088.7417671885 0.0000128730 after 17 LBFGS steps Proposed step size: 0.0000255409 New energy: -10088.7417671904 LBFGS step = 0.000025541 Function value and RMS = -10088.7417671904 0.0000158557 after 18 LBFGS steps Proposed step size: 0.0000730987 New energy: -10088.7417671951 LBFGS step = 0.000073099 Function value and RMS = -10088.7417671951 0.0000356802 after 19 LBFGS steps Proposed step size: 0.0000300778 New energy: -10088.7417671261 LBFGS step = 0.000030078 Function value and RMS = -10088.7417671261 0.0000146332 after 20 LBFGS steps Proposed step size: 0.0000246310 New energy: -10088.7417671625 LBFGS step = 0.000024631 Function value and RMS = -10088.7417671625 0.0000115192 after 21 LBFGS steps Proposed step size: 0.0000377706 New energy: -10088.7417671420 LBFGS step = 0.000037771 Function value and RMS = -10088.7417671420 0.0000149089 after 22 LBFGS steps Proposed step size: 0.0000461469 New energy: -10088.7417671606 LBFGS step = 0.000046147 Function value and RMS = -10088.7417671606 0.0000238800 after 23 LBFGS steps Proposed step size: 0.0000486374 New energy: -10088.7417671382 LBFGS step = 0.000048637 Function value and RMS = -10088.7417671382 0.0000155774 after 24 LBFGS steps Proposed step size: 0.0000183170 New energy: -10088.7417671503 LBFGS step = 0.000018317 Function value and RMS = -10088.7417671503 0.0000127005 after 25 LBFGS steps Proposed step size: 0.0000227252 New energy: -10088.7417671811 LBFGS step = 0.000022725 Function value and RMS = -10088.7417671811 0.0000176605 after 26 LBFGS steps Proposed step size: 0.0000213878 New energy: -10088.7417672230 LBFGS step = 0.000021388 Function value and RMS = -10088.7417672230 0.0000161416 after 27 LBFGS steps Proposed step size: 0.0000432531 New energy: -10088.7417672295 LBFGS step = 0.000043253 Function value and RMS = -10088.7417672295 0.0000155051 after 28 LBFGS steps Proposed step size: 0.0000676112 New energy: -10088.7417671969 LBFGS step = 0.000067611 Function value and RMS = -10088.7417671969 0.0000279077 after 29 LBFGS steps Proposed step size: 0.0000344115 New energy: -10088.7417671317 LBFGS step = 0.000034411 Function value and RMS = -10088.7417671317 0.0000152603 after 30 LBFGS steps Proposed step size: 0.0000201799 New energy: -10088.7417671764 LBFGS step = 0.000020180 Function value and RMS = -10088.7417671764 0.0000138485 after 31 LBFGS steps Proposed step size: 0.0000326744 New energy: -10088.7417671774 LBFGS step = 0.000032674 Function value and RMS = -10088.7417671774 0.0000159072 after 32 LBFGS steps Proposed step size: 0.0000483388 New energy: -10088.7417671625 LBFGS step = 0.000048339 Function value and RMS = -10088.7417671625 0.0000280522 after 33 LBFGS steps Proposed step size: 0.0000245311 New energy: -10088.7417671978 LBFGS step = 0.000024531 Function value and RMS = -10088.7417671978 0.0000152767 after 34 LBFGS steps Proposed step size: 0.0000323696 New energy: -10088.7417672286 LBFGS step = 0.000032370 Function value and RMS = -10088.7417672286 0.0000127820 after 35 LBFGS steps Proposed step size: 0.0000351661 New energy: -10088.7417671764 LBFGS step = 0.000035166 Function value and RMS = -10088.7417671764 0.0000155070 after 36 LBFGS steps Proposed step size: 0.0000789154 New energy: -10088.7417672211 LBFGS step = 0.000078915 Function value and RMS = -10088.7417672211 0.0000312519 after 37 LBFGS steps Proposed step size: 0.0000314910 New energy: -10088.7417672602 LBFGS step = 0.000031491 Function value and RMS = -10088.7417672602 0.0000144421 after 38 LBFGS steps Proposed step size: 0.0000222508 New energy: -10088.7417672249 LBFGS step = 0.000022251 Function value and RMS = -10088.7417672249 0.0000126094 after 39 LBFGS steps Proposed step size: 0.0000318231 New energy: -10088.7417672677 LBFGS step = 0.000031823 Function value and RMS = -10088.7417672677 0.0000144585 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0016182221 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000145 Beginning of optimization cycle 187. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.70856 -7.79825 -7.61886 -10088.741771101952 -10088.741771141998 -10088.741767267697 Predicted gradient component = 0.0000200234 Function value and RMS = -7.7982504132 0.0000867207 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0056201450 ,factor on device: 0.0056201450 ,G norm: 0.0056201450 Proposed step size: 0.0005620145 D,D2,D3,E+,E-,E = -7.68062 -7.79825 -7.56298 -10088.741771075875 -10088.741771140136 -10088.741767267697 Predicted gradient component = 0.0000321306 New energy: -7.7982504144 LBFGS step = 0.000003159 Function value and RMS = -7.7982504144 0.0001205847 after 1 LBFGS steps Eigenvalue % change = 0.000000015 Diagonal inverse Hessian elements = 0.0002232495 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798250 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798250 -0.000000 0.500000 0.002793 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417672733 0.0000144585 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000595791 New energy: -10088.7417672202 LBFGS step = 0.000059579 Function value and RMS = -10088.7417672202 0.0000297508 after 1 LBFGS steps Proposed step size: 0.0000335911 New energy: -10088.7417671503 LBFGS step = 0.000033591 Function value and RMS = -10088.7417671503 0.0000141279 after 2 LBFGS steps Proposed step size: 0.0000284170 New energy: -10088.7417672286 LBFGS step = 0.000028417 Function value and RMS = -10088.7417672286 0.0000112231 after 3 LBFGS steps Proposed step size: 0.0000319188 New energy: -10088.7417672230 LBFGS step = 0.000031919 Function value and RMS = -10088.7417672230 0.0000134608 after 4 LBFGS steps Proposed step size: 0.0000625853 New energy: -10088.7417672258 LBFGS step = 0.000062585 Function value and RMS = -10088.7417672258 0.0000301010 after 5 LBFGS steps Proposed step size: 0.0000219682 New energy: -10088.7417672165 LBFGS step = 0.000021968 Function value and RMS = -10088.7417672165 0.0000138368 after 6 LBFGS steps Proposed step size: 0.0000229018 New energy: -10088.7417671988 LBFGS step = 0.000022902 Function value and RMS = -10088.7417671988 0.0000111087 after 7 LBFGS steps Proposed step size: 0.0000296887 New energy: -10088.7417671904 LBFGS step = 0.000029689 Function value and RMS = -10088.7417671904 0.0000137456 after 8 LBFGS steps Proposed step size: 0.0000578590 New energy: -10088.7417672118 LBFGS step = 0.000057859 Function value and RMS = -10088.7417672118 0.0000221775 after 9 LBFGS steps Proposed step size: 0.0000819621 New energy: -10088.7417671923 LBFGS step = 0.000081962 Function value and RMS = -10088.7417671923 0.0000169610 after 10 LBFGS steps Proposed step size: 0.0000137692 New energy: -10088.7417672146 LBFGS step = 0.000013769 Function value and RMS = -10088.7417672146 0.0000110953 after 11 LBFGS steps Proposed step size: 0.0000254326 New energy: -10088.7417672407 LBFGS step = 0.000025433 Function value and RMS = -10088.7417672407 0.0000151724 after 12 LBFGS steps Proposed step size: 0.0000347195 New energy: -10088.7417672612 LBFGS step = 0.000034720 Function value and RMS = -10088.7417672612 0.0000229103 after 13 LBFGS steps Proposed step size: 0.0000283230 New energy: -10088.7417671597 LBFGS step = 0.000028323 Function value and RMS = -10088.7417671597 0.0000160627 after 14 LBFGS steps Proposed step size: 0.0000754485 New energy: -10088.7417671774 LBFGS step = 0.000075449 Function value and RMS = -10088.7417671774 0.0000135523 after 15 LBFGS steps Proposed step size: 0.0000397570 New energy: -10088.7417672155 LBFGS step = 0.000039757 Function value and RMS = -10088.7417672155 0.0000209324 after 16 LBFGS steps Proposed step size: 0.0000162443 New energy: -10088.7417672677 LBFGS step = 0.000016244 Function value and RMS = -10088.7417672677 0.0000153212 after 17 LBFGS steps Proposed step size: 0.0000561984 New energy: -10088.7417671625 LBFGS step = 0.000056198 Function value and RMS = -10088.7417671625 0.0000124397 after 18 LBFGS steps Proposed step size: 0.0000316330 New energy: -10088.7417672034 LBFGS step = 0.000031633 Function value and RMS = -10088.7417672034 0.0000178408 after 19 LBFGS steps Proposed step size: 0.0000404808 New energy: -10088.7417672258 LBFGS step = 0.000040481 Function value and RMS = -10088.7417672258 0.0000141174 after 20 LBFGS steps Proposed step size: 0.0000663680 New energy: -10088.7417672556 LBFGS step = 0.000066368 Function value and RMS = -10088.7417672556 0.0000207130 after 21 LBFGS steps Proposed step size: 0.0000729499 New energy: -10088.7417671829 LBFGS step = 0.000072950 Function value and RMS = -10088.7417671829 0.0000199507 after 22 LBFGS steps Proposed step size: 0.0000013119 New energy: -10088.7417672556 LBFGS step = 0.000001312 Function value and RMS = -10088.7417672556 0.0000127153 after 23 LBFGS steps Proposed step size: 0.0000156081 New energy: -10088.7417672137 LBFGS step = 0.000015608 Function value and RMS = -10088.7417672137 0.0000129363 after 24 LBFGS steps Proposed step size: 0.0000444620 New energy: -10088.7417672630 LBFGS step = 0.000044462 Function value and RMS = -10088.7417672630 0.0000201851 after 25 LBFGS steps Proposed step size: 0.0000648186 New energy: -10088.7417671829 LBFGS step = 0.000064819 Function value and RMS = -10088.7417671829 0.0000149877 after 26 LBFGS steps Proposed step size: 0.0000700804 New energy: -10088.7417672165 LBFGS step = 0.000070080 Function value and RMS = -10088.7417672165 0.0000186339 after 27 LBFGS steps Proposed step size: 0.0000605916 New energy: -10088.7417672751 LBFGS step = 0.000060592 Function value and RMS = -10088.7417672751 0.0000144422 after 28 LBFGS steps Proposed step size: 0.0000078288 New energy: -10088.7417671923 LBFGS step = 0.000007829 Function value and RMS = -10088.7417671923 0.0000129218 after 29 LBFGS steps Proposed step size: 0.0000330754 New energy: -10088.7417672286 LBFGS step = 0.000033075 Function value and RMS = -10088.7417672286 0.0000244776 after 30 LBFGS steps Proposed step size: 0.0000380983 New energy: -10088.7417672351 LBFGS step = 0.000038098 Function value and RMS = -10088.7417672351 0.0000174942 after 31 LBFGS steps Proposed step size: 0.0000170720 New energy: -10088.7417672798 LBFGS step = 0.000017072 Function value and RMS = -10088.7417672798 0.0000131386 after 32 LBFGS steps Proposed step size: 0.0000738312 New energy: -10088.7417671662 LBFGS step = 0.000073831 Function value and RMS = -10088.7417671662 0.0000150380 after 33 LBFGS steps Proposed step size: 0.0000646663 New energy: -10088.7417671643 LBFGS step = 0.000064666 Function value and RMS = -10088.7417671643 0.0000257865 after 34 LBFGS steps Proposed step size: 0.0000101091 New energy: -10088.7417671997 LBFGS step = 0.000010109 Function value and RMS = -10088.7417671997 0.0000153631 after 35 LBFGS steps Proposed step size: 0.0000332534 New energy: -10088.7417672230 LBFGS step = 0.000033253 Function value and RMS = -10088.7417672230 0.0000119948 after 36 LBFGS steps Proposed step size: 0.0000282252 New energy: -10088.7417671699 LBFGS step = 0.000028225 Function value and RMS = -10088.7417671699 0.0000131916 after 37 LBFGS steps Proposed step size: 0.0000873449 New energy: -10088.7417671829 LBFGS step = 0.000087345 Function value and RMS = -10088.7417671829 0.0000444210 after 38 LBFGS steps Proposed step size: 0.0000216435 New energy: -10088.7417673040 LBFGS step = 0.000021644 Function value and RMS = -10088.7417673040 0.0000123639 after 39 LBFGS steps Proposed step size: 0.0000056587 New energy: -10088.7417672630 LBFGS step = 0.000005659 Function value and RMS = -10088.7417672630 0.0000095969 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006111527 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000096 Beginning of optimization cycle 188. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.73929 -7.79827 -7.68031 -10088.741771131754 -10088.741771133617 -10088.741767263040 Predicted gradient component = 0.0000009313 Function value and RMS = -7.7982730905 0.0000613299 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0039746321 ,factor on device: 0.0039746321 ,G norm: 0.0039746321 Proposed step size: 0.0003974632 D,D2,D3,E+,E-,E = -7.74022 -7.79827 -7.68217 -10088.741771131754 -10088.741771134548 -10088.741767263040 Predicted gradient component = 0.0000013970 New energy: -7.7982731079 LBFGS step = 0.000001580 Function value and RMS = -7.7982731079 0.0000516766 after 1 LBFGS steps Eigenvalue % change = 0.000000223 Diagonal inverse Hessian elements = 0.0002623664 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798273 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798273 -0.000000 0.500000 0.001325 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417672724 0.0000095969 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000296193 New energy: -10088.7417672994 LBFGS step = 0.000029619 Function value and RMS = -10088.7417672994 0.0000127365 after 1 LBFGS steps Proposed step size: 0.0000469425 New energy: -10088.7417672146 LBFGS step = 0.000046943 Function value and RMS = -10088.7417672146 0.0000184357 after 2 LBFGS steps Proposed step size: 0.0000856097 New energy: -10088.7417672509 LBFGS step = 0.000085610 Function value and RMS = -10088.7417672509 0.0000210470 after 3 LBFGS steps Proposed step size: 0.0000129128 New energy: -10088.7417671848 LBFGS step = 0.000012913 Function value and RMS = -10088.7417671848 0.0000107901 after 4 LBFGS steps Proposed step size: 0.0000147698 New energy: -10088.7417672612 LBFGS step = 0.000014770 Function value and RMS = -10088.7417672612 0.0000128205 after 5 LBFGS steps Proposed step size: 0.0000284567 New energy: -10088.7417672351 LBFGS step = 0.000028457 Function value and RMS = -10088.7417672351 0.0000159685 after 6 LBFGS steps Proposed step size: 0.0000867275 New energy: -10088.7417671932 LBFGS step = 0.000086727 Function value and RMS = -10088.7417671932 0.0000339513 after 7 LBFGS steps Proposed step size: 0.0000150726 New energy: -10088.7417671839 LBFGS step = 0.000015073 Function value and RMS = -10088.7417671839 0.0000119391 after 8 LBFGS steps Proposed step size: 0.0000125481 New energy: -10088.7417672016 LBFGS step = 0.000012548 Function value and RMS = -10088.7417672016 0.0000105214 after 9 LBFGS steps Proposed step size: 0.0000303833 New energy: -10088.7417672714 LBFGS step = 0.000030383 Function value and RMS = -10088.7417672714 0.0000131877 after 10 LBFGS steps Proposed step size: 0.0000535518 New energy: -10088.7417672779 LBFGS step = 0.000053552 Function value and RMS = -10088.7417672779 0.0000223320 after 11 LBFGS steps Proposed step size: 0.0000605012 New energy: -10088.7417672239 LBFGS step = 0.000060501 Function value and RMS = -10088.7417672239 0.0000148271 after 12 LBFGS steps Proposed step size: 0.0000278181 New energy: -10088.7417672239 LBFGS step = 0.000027818 Function value and RMS = -10088.7417672239 0.0000114894 after 13 LBFGS steps Proposed step size: 0.0000396296 New energy: -10088.7417672426 LBFGS step = 0.000039630 Function value and RMS = -10088.7417672426 0.0000189488 after 14 LBFGS steps Proposed step size: 0.0000243894 New energy: -10088.7417672966 LBFGS step = 0.000024389 Function value and RMS = -10088.7417672966 0.0000169020 after 15 LBFGS steps Proposed step size: 0.0000276875 New energy: -10088.7417672705 LBFGS step = 0.000027687 Function value and RMS = -10088.7417672705 0.0000147468 after 16 LBFGS steps Proposed step size: 0.0000649934 New energy: -10088.7417672537 LBFGS step = 0.000064993 Function value and RMS = -10088.7417672537 0.0000192787 after 17 LBFGS steps Proposed step size: 0.0000522417 New energy: -10088.7417672705 LBFGS step = 0.000052242 Function value and RMS = -10088.7417672705 0.0000206289 after 18 LBFGS steps Proposed step size: 0.0000048928 New energy: -10088.7417672491 LBFGS step = 0.000004893 Function value and RMS = -10088.7417672491 0.0000134486 after 19 LBFGS steps Proposed step size: 0.0000304943 New energy: -10088.7417672724 LBFGS step = 0.000030494 Function value and RMS = -10088.7417672724 0.0000120506 after 20 LBFGS steps Proposed step size: 0.0000289999 New energy: -10088.7417672360 LBFGS step = 0.000029000 Function value and RMS = -10088.7417672360 0.0000137342 after 21 LBFGS steps Proposed step size: 0.0000941524 New energy: -10088.7417671774 LBFGS step = 0.000094152 Function value and RMS = -10088.7417671774 0.0000354690 after 22 LBFGS steps Proposed step size: 0.0000229102 New energy: -10088.7417672817 LBFGS step = 0.000022910 Function value and RMS = -10088.7417672817 0.0000124849 after 23 LBFGS steps Proposed step size: 0.0000057723 New energy: -10088.7417672230 LBFGS step = 0.000005772 Function value and RMS = -10088.7417672230 0.0000111083 after 24 LBFGS steps Proposed step size: 0.0000278466 New energy: -10088.7417672481 LBFGS step = 0.000027847 Function value and RMS = -10088.7417672481 0.0000137187 after 25 LBFGS steps Proposed step size: 0.0000648405 New energy: -10088.7417671923 LBFGS step = 0.000064840 Function value and RMS = -10088.7417671923 0.0000345663 after 26 LBFGS steps Proposed step size: 0.0000146887 New energy: -10088.7417672472 LBFGS step = 0.000014689 Function value and RMS = -10088.7417672472 0.0000145970 after 27 LBFGS steps Proposed step size: 0.0000245310 New energy: -10088.7417672100 LBFGS step = 0.000024531 Function value and RMS = -10088.7417672100 0.0000104274 after 28 LBFGS steps Proposed step size: 0.0000328132 New energy: -10088.7417672109 LBFGS step = 0.000032813 Function value and RMS = -10088.7417672109 0.0000129932 after 29 LBFGS steps Proposed step size: 0.0000491059 New energy: -10088.7417672183 LBFGS step = 0.000049106 Function value and RMS = -10088.7417672183 0.0000148493 after 30 LBFGS steps Proposed step size: 0.0001215935 New energy: -10088.7417672593 LBFGS step = 0.000121593 Function value and RMS = -10088.7417672593 0.0000647946 after 31 LBFGS steps Proposed step size: 0.0000378535 New energy: -10088.7417672342 LBFGS step = 0.000037853 Function value and RMS = -10088.7417672342 0.0000117479 after 32 LBFGS steps Proposed step size: 0.0000035481 New energy: -10088.7417672295 LBFGS step = 0.000003548 Function value and RMS = -10088.7417672295 0.0000090991 after 33 LBFGS steps Proposed step size: 0.0000160448 New energy: -10088.7417672919 LBFGS step = 0.000016045 Function value and RMS = -10088.7417672919 0.0000117544 after 34 LBFGS steps Proposed step size: 0.0000357419 New energy: -10088.7417672351 LBFGS step = 0.000035742 Function value and RMS = -10088.7417672351 0.0000170661 after 35 LBFGS steps Proposed step size: 0.0000858104 New energy: -10088.7417673105 LBFGS step = 0.000085810 Function value and RMS = -10088.7417673105 0.0000229942 after 36 LBFGS steps Proposed step size: 0.0000191374 New energy: -10088.7417672686 LBFGS step = 0.000019137 Function value and RMS = -10088.7417672686 0.0000112684 after 37 LBFGS steps Proposed step size: 0.0000230920 New energy: -10088.7417672183 LBFGS step = 0.000023092 Function value and RMS = -10088.7417672183 0.0000128057 after 38 LBFGS steps Proposed step size: 0.0000306226 New energy: -10088.7417672649 LBFGS step = 0.000030623 Function value and RMS = -10088.7417672649 0.0000151974 after 39 LBFGS steps Proposed step size: 0.0000724094 New energy: -10088.7417672770 LBFGS step = 0.000072409 Function value and RMS = -10088.7417672770 0.0000382916 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005013728 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000383 Beginning of optimization cycle 189. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.73463 -7.79827 -7.67100 -10088.741771154106 -10088.741771134548 -10088.741767277010 Predicted gradient component = -0.0000097789 Function value and RMS = -7.7982664075 0.0001501785 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0097326782 ,factor on device: 0.0097326782 ,G norm: 0.0097326782 Proposed step size: 0.0009732678 D,D2,D3,E+,E-,E = -7.70856 -7.79827 -7.61885 -10088.741771140136 -10088.741771122441 -10088.741767277010 Predicted gradient component = -0.0000088476 New energy: -7.7982663296 LBFGS step = 0.000009473 Function value and RMS = -7.7982663296 0.0005027423 after 1 LBFGS steps Eigenvalue % change = 0.000001000 Proposed step size: 0.000006911 D,D2,D3,E+,E-,E = -7.73184 -7.79827 -7.66541 -10088.741771149449 -10088.741771136411 -10088.741767277010 Predicted gradient component = -0.0000065193 New energy: -7.7982664291 LBFGS step = 0.000006911 Function value and RMS = -7.7982664291 0.0000465604 after 2 LBFGS steps Eigenvalue % change = 0.000001277 Diagonal inverse Hessian elements = 0.0002127231 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798266 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798266 0.000000 0.500000 0.003493 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417672733 0.0000382916 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000238752 New energy: -10088.7417672714 LBFGS step = 0.000023875 Function value and RMS = -10088.7417672714 0.0000134041 after 1 LBFGS steps Proposed step size: 0.0000097064 New energy: -10088.7417672677 LBFGS step = 0.000009706 Function value and RMS = -10088.7417672677 0.0000104649 after 2 LBFGS steps Proposed step size: 0.0000261485 New energy: -10088.7417672751 LBFGS step = 0.000026148 Function value and RMS = -10088.7417672751 0.0000142097 after 3 LBFGS steps Proposed step size: 0.0000483123 New energy: -10088.7417672398 LBFGS step = 0.000048312 Function value and RMS = -10088.7417672398 0.0000175704 after 4 LBFGS steps Proposed step size: 0.0001090802 New energy: -10088.7417672519 LBFGS step = 0.000109080 Function value and RMS = -10088.7417672519 0.0000412181 after 5 LBFGS steps Proposed step size: 0.0000014226 New energy: -10088.7417672677 LBFGS step = 0.000001423 Function value and RMS = -10088.7417672677 0.0000120626 after 6 LBFGS steps Proposed step size: 0.0000044901 New energy: -10088.7417673571 LBFGS step = 0.000004490 Function value and RMS = -10088.7417673571 0.0000104251 after 7 LBFGS steps Proposed step size: 0.0000249389 New energy: -10088.7417673077 LBFGS step = 0.000024939 Function value and RMS = -10088.7417673077 0.0000139192 after 8 LBFGS steps Proposed step size: 0.0000481978 New energy: -10088.7417673254 LBFGS step = 0.000048198 Function value and RMS = -10088.7417673254 0.0000191847 after 9 LBFGS steps Proposed step size: 0.0000912392 New energy: -10088.7417672798 LBFGS step = 0.000091239 Function value and RMS = -10088.7417672798 0.0000237287 after 10 LBFGS steps Proposed step size: 0.0000164522 New energy: -10088.7417672258 LBFGS step = 0.000016452 Function value and RMS = -10088.7417672258 0.0000120138 after 11 LBFGS steps Proposed step size: 0.0000231227 New energy: -10088.7417672649 LBFGS step = 0.000023123 Function value and RMS = -10088.7417672649 0.0000144160 after 12 LBFGS steps Proposed step size: 0.0000311031 New energy: -10088.7417672928 LBFGS step = 0.000031103 Function value and RMS = -10088.7417672928 0.0000169647 after 13 LBFGS steps Proposed step size: 0.0000983853 New energy: -10088.7417672304 LBFGS step = 0.000098385 Function value and RMS = -10088.7417672304 0.0000408445 after 14 LBFGS steps Proposed step size: 0.0000223513 New energy: -10088.7417672537 LBFGS step = 0.000022351 Function value and RMS = -10088.7417672537 0.0000135591 after 15 LBFGS steps Proposed step size: 0.0000123271 New energy: -10088.7417672640 LBFGS step = 0.000012327 Function value and RMS = -10088.7417672640 0.0000110535 after 16 LBFGS steps Proposed step size: 0.0000321119 New energy: -10088.7417671969 LBFGS step = 0.000032112 Function value and RMS = -10088.7417671969 0.0000144760 after 17 LBFGS steps Proposed step size: 0.0000533762 New energy: -10088.7417672751 LBFGS step = 0.000053376 Function value and RMS = -10088.7417672751 0.0000186190 after 18 LBFGS steps Proposed step size: 0.0001079014 New energy: -10088.7417672677 LBFGS step = 0.000107901 Function value and RMS = -10088.7417672677 0.0000275571 after 19 LBFGS steps Proposed step size: 0.0000089449 New energy: -10088.7417671997 LBFGS step = 0.000008945 Function value and RMS = -10088.7417671997 0.0000119328 after 20 LBFGS steps Proposed step size: 0.0000081926 New energy: -10088.7417673385 LBFGS step = 0.000008193 Function value and RMS = -10088.7417673385 0.0000131635 after 21 LBFGS steps Proposed step size: 0.0000259272 New energy: -10088.7417672072 LBFGS step = 0.000025927 Function value and RMS = -10088.7417672072 0.0000156652 after 22 LBFGS steps Proposed step size: 0.0000801244 New energy: -10088.7417672239 LBFGS step = 0.000080124 Function value and RMS = -10088.7417672239 0.0000358066 after 23 LBFGS steps Proposed step size: 0.0000400513 New energy: -10088.7417672332 LBFGS step = 0.000040051 Function value and RMS = -10088.7417672332 0.0000142020 after 24 LBFGS steps Proposed step size: 0.0000275120 New energy: -10088.7417672835 LBFGS step = 0.000027512 Function value and RMS = -10088.7417672835 0.0000113283 after 25 LBFGS steps Proposed step size: 0.0000441032 New energy: -10088.7417672360 LBFGS step = 0.000044103 Function value and RMS = -10088.7417672360 0.0000144906 after 26 LBFGS steps Proposed step size: 0.0000612251 New energy: -10088.7417672481 LBFGS step = 0.000061225 Function value and RMS = -10088.7417672481 0.0000210426 after 27 LBFGS steps Proposed step size: 0.0000830952 New energy: -10088.7417673441 LBFGS step = 0.000083095 Function value and RMS = -10088.7417673441 0.0000173312 after 28 LBFGS steps Proposed step size: 0.0000140669 New energy: -10088.7417671988 LBFGS step = 0.000014067 Function value and RMS = -10088.7417671988 0.0000118301 after 29 LBFGS steps Proposed step size: 0.0000137148 New energy: -10088.7417671951 LBFGS step = 0.000013715 Function value and RMS = -10088.7417671951 0.0000146299 after 30 LBFGS steps Proposed step size: 0.0000237318 New energy: -10088.7417672807 LBFGS step = 0.000023732 Function value and RMS = -10088.7417672807 0.0000184816 after 31 LBFGS steps Proposed step size: 0.0000501977 New energy: -10088.7417672826 LBFGS step = 0.000050198 Function value and RMS = -10088.7417672826 0.0000148075 after 32 LBFGS steps Proposed step size: 0.0000966022 New energy: -10088.7417672742 LBFGS step = 0.000096602 Function value and RMS = -10088.7417672742 0.0000311204 after 33 LBFGS steps Proposed step size: 0.0000312337 New energy: -10088.7417673096 LBFGS step = 0.000031234 Function value and RMS = -10088.7417673096 0.0000136602 after 34 LBFGS steps Proposed step size: 0.0000108059 New energy: -10088.7417672584 LBFGS step = 0.000010806 Function value and RMS = -10088.7417672584 0.0000127129 after 35 LBFGS steps Proposed step size: 0.0000366763 New energy: -10088.7417672370 LBFGS step = 0.000036676 Function value and RMS = -10088.7417672370 0.0000149196 after 36 LBFGS steps Proposed step size: 0.0000585671 New energy: -10088.7417672984 LBFGS step = 0.000058567 Function value and RMS = -10088.7417672984 0.0000349051 after 37 LBFGS steps Proposed step size: 0.0000197608 New energy: -10088.7417673068 LBFGS step = 0.000019761 Function value and RMS = -10088.7417673068 0.0000150021 after 38 LBFGS steps Proposed step size: 0.0000251348 New energy: -10088.7417672379 LBFGS step = 0.000025135 Function value and RMS = -10088.7417672379 0.0000112098 after 39 LBFGS steps Proposed step size: 0.0000374540 New energy: -10088.7417672453 LBFGS step = 0.000037454 Function value and RMS = -10088.7417672453 0.0000141731 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0014752174 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000142 Beginning of optimization cycle 190. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80355 -7.79822 -7.80888 -10088.741771159694 -10088.741771134548 -10088.741767245345 Predicted gradient component = -0.0000125729 Function value and RMS = -7.7982233377 0.0000833927 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0054044638 ,factor on device: 0.0054044638 ,G norm: 0.0054044638 Proposed step size: 0.0005404464 D,D2,D3,E+,E-,E = -7.76723 -7.79822 -7.73624 -10088.741771137342 -10088.741771120578 -10088.741767245345 Predicted gradient component = -0.0000083819 New energy: -7.7982233145 LBFGS step = 0.000002921 Function value and RMS = -7.7982233145 0.0001109780 after 1 LBFGS steps Eigenvalue % change = 0.000000298 Diagonal inverse Hessian elements = 0.0002220443 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798223 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798223 -0.000000 0.500000 0.007256 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417672276 0.0000141731 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000571998 New energy: -10088.7417673031 LBFGS step = 0.000057200 Function value and RMS = -10088.7417673031 0.0000161848 after 1 LBFGS steps Proposed step size: 0.0001463283 New energy: -10088.7417672938 LBFGS step = 0.000146328 Function value and RMS = -10088.7417672938 0.0000683116 after 2 LBFGS steps Proposed step size: 0.0000348498 New energy: -10088.7417672565 LBFGS step = 0.000034850 Function value and RMS = -10088.7417672565 0.0000132744 after 3 LBFGS steps Proposed step size: 0.0000015983 New energy: -10088.7417672873 LBFGS step = 0.000001598 Function value and RMS = -10088.7417672873 0.0000103072 after 4 LBFGS steps Proposed step size: 0.0000279714 New energy: -10088.7417672686 LBFGS step = 0.000027971 Function value and RMS = -10088.7417672686 0.0000136511 after 5 LBFGS steps Proposed step size: 0.0000512492 New energy: -10088.7417673646 LBFGS step = 0.000051249 Function value and RMS = -10088.7417673646 0.0000195300 after 6 LBFGS steps Proposed step size: 0.0001162457 New energy: -10088.7417672761 LBFGS step = 0.000116246 Function value and RMS = -10088.7417672761 0.0000226122 after 7 LBFGS steps Proposed step size: 0.0000249705 New energy: -10088.7417673208 LBFGS step = 0.000024971 Function value and RMS = -10088.7417673208 0.0000124977 after 8 LBFGS steps Proposed step size: 0.0000310214 New energy: -10088.7417672817 LBFGS step = 0.000031021 Function value and RMS = -10088.7417672817 0.0000151885 after 9 LBFGS steps Proposed step size: 0.0000436315 New energy: -10088.7417672370 LBFGS step = 0.000043632 Function value and RMS = -10088.7417672370 0.0000194089 after 10 LBFGS steps Proposed step size: 0.0000973194 New energy: -10088.7417673282 LBFGS step = 0.000097319 Function value and RMS = -10088.7417673282 0.0000257390 after 11 LBFGS steps Proposed step size: 0.0000341744 New energy: -10088.7417672798 LBFGS step = 0.000034174 Function value and RMS = -10088.7417672798 0.0000138474 after 12 LBFGS steps Proposed step size: 0.0000289321 New energy: -10088.7417672900 LBFGS step = 0.000028932 Function value and RMS = -10088.7417672900 0.0000147448 after 13 LBFGS steps Proposed step size: 0.0000392663 New energy: -10088.7417673310 LBFGS step = 0.000039266 Function value and RMS = -10088.7417673310 0.0000177813 after 14 LBFGS steps Proposed step size: 0.0001103573 New energy: -10088.7417672798 LBFGS step = 0.000110357 Function value and RMS = -10088.7417672798 0.0000331050 after 15 LBFGS steps Proposed step size: 0.0000254213 New energy: -10088.7417673478 LBFGS step = 0.000025421 Function value and RMS = -10088.7417673478 0.0000147191 after 16 LBFGS steps Proposed step size: 0.0000216566 New energy: -10088.7417672742 LBFGS step = 0.000021657 Function value and RMS = -10088.7417672742 0.0000134437 after 17 LBFGS steps Proposed step size: 0.0000378065 New energy: -10088.7417673245 LBFGS step = 0.000037807 Function value and RMS = -10088.7417673245 0.0000165150 after 18 LBFGS steps Proposed step size: 0.0000823431 New energy: -10088.7417672519 LBFGS step = 0.000082343 Function value and RMS = -10088.7417672519 0.0000288201 after 19 LBFGS steps Proposed step size: 0.0000823799 New energy: -10088.7417672565 LBFGS step = 0.000082380 Function value and RMS = -10088.7417672565 0.0000176502 after 20 LBFGS steps Proposed step size: 0.0000368802 New energy: -10088.7417673208 LBFGS step = 0.000036880 Function value and RMS = -10088.7417673208 0.0000128956 after 21 LBFGS steps Proposed step size: 0.0000446639 New energy: -10088.7417673115 LBFGS step = 0.000044664 Function value and RMS = -10088.7417673115 0.0000178606 after 22 LBFGS steps Proposed step size: 0.0000465172 New energy: -10088.7417673320 LBFGS step = 0.000046517 Function value and RMS = -10088.7417673320 0.0000214988 after 23 LBFGS steps Proposed step size: 0.0000526204 New energy: -10088.7417672724 LBFGS step = 0.000052620 Function value and RMS = -10088.7417672724 0.0000174874 after 24 LBFGS steps Proposed step size: 0.0000949837 New energy: -10088.7417672826 LBFGS step = 0.000094984 Function value and RMS = -10088.7417672826 0.0000265841 after 25 LBFGS steps Proposed step size: 0.0000275400 New energy: -10088.7417673189 LBFGS step = 0.000027540 Function value and RMS = -10088.7417673189 0.0000158630 after 26 LBFGS steps Proposed step size: 0.0000147944 New energy: -10088.7417673022 LBFGS step = 0.000014794 Function value and RMS = -10088.7417673022 0.0000153032 after 27 LBFGS steps Proposed step size: 0.0000595384 New energy: -10088.7417672714 LBFGS step = 0.000059538 Function value and RMS = -10088.7417672714 0.0000187921 after 28 LBFGS steps Proposed step size: 0.0000845819 New energy: -10088.7417673506 LBFGS step = 0.000084582 Function value and RMS = -10088.7417673506 0.0000361868 after 29 LBFGS steps Proposed step size: 0.0000097257 New energy: -10088.7417673040 LBFGS step = 0.000009726 Function value and RMS = -10088.7417673040 0.0000163399 after 30 LBFGS steps Proposed step size: 0.0000303914 New energy: -10088.7417673152 LBFGS step = 0.000030391 Function value and RMS = -10088.7417673152 0.0000129297 after 31 LBFGS steps Proposed step size: 0.0000511006 New energy: -10088.7417673385 LBFGS step = 0.000051101 Function value and RMS = -10088.7417673385 0.0000173022 after 32 LBFGS steps Proposed step size: 0.0000758550 New energy: -10088.7417673161 LBFGS step = 0.000075855 Function value and RMS = -10088.7417673161 0.0000185505 after 33 LBFGS steps Proposed step size: 0.0001920234 New energy: -10088.7417672640 LBFGS step = 0.000192023 Function value and RMS = -10088.7417672640 0.0000817161 after 34 LBFGS steps Proposed step size: 0.0000466453 New energy: -10088.7417673403 LBFGS step = 0.000046645 Function value and RMS = -10088.7417673403 0.0000156035 after 35 LBFGS steps Proposed step size: 0.0000010389 New energy: -10088.7417673189 LBFGS step = 0.000001039 Function value and RMS = -10088.7417673189 0.0000112413 after 36 LBFGS steps Proposed step size: 0.0000410498 New energy: -10088.7417672873 LBFGS step = 0.000041050 Function value and RMS = -10088.7417672873 0.0000147303 after 37 LBFGS steps Proposed step size: 0.0000619406 New energy: -10088.7417673208 LBFGS step = 0.000061941 Function value and RMS = -10088.7417673208 0.0000177980 after 38 LBFGS steps Proposed step size: 0.0001982267 New energy: -10088.7417673385 LBFGS step = 0.000198227 Function value and RMS = -10088.7417673385 0.0000518213 after 39 LBFGS steps Proposed step size: 0.0000328526 New energy: -10088.7417673115 LBFGS step = 0.000032853 Function value and RMS = -10088.7417673115 0.0000124379 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003236301 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000124 Beginning of optimization cycle 191. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77282 -7.79823 -7.74741 -10088.741771209054 -10088.741771186702 -10088.741767311469 Predicted gradient component = -0.0000111759 Function value and RMS = -7.7982291489 0.0001148101 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0074405478 ,factor on device: 0.0074405478 ,G norm: 0.0074405478 Proposed step size: 0.0007440548 D,D2,D3,E+,E-,E = -7.78586 -7.79823 -7.77348 -10088.741771234199 -10088.741771174595 -10088.741767311469 Predicted gradient component = -0.0000298023 New energy: -7.7982291335 LBFGS step = 0.000005536 Function value and RMS = -7.7982291335 0.0002552284 after 1 LBFGS steps Eigenvalue % change = 0.000000199 Diagonal inverse Hessian elements = 0.0002212848 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798229 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798229 -0.000000 0.500000 0.003243 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417673124 0.0000124379 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000023113 New energy: -10088.7417672556 LBFGS step = 0.000002311 Function value and RMS = -10088.7417672556 0.0000113745 after 1 LBFGS steps Proposed step size: 0.0000337372 New energy: -10088.7417673115 LBFGS step = 0.000033737 Function value and RMS = -10088.7417673115 0.0000155743 after 2 LBFGS steps Proposed step size: 0.0000743754 New energy: -10088.7417673683 LBFGS step = 0.000074375 Function value and RMS = -10088.7417673683 0.0000420725 after 3 LBFGS steps Proposed step size: 0.0000276506 New energy: -10088.7417673497 LBFGS step = 0.000027651 Function value and RMS = -10088.7417673497 0.0000157054 after 4 LBFGS steps Proposed step size: 0.0000352683 New energy: -10088.7417672826 LBFGS step = 0.000035268 Function value and RMS = -10088.7417672826 0.0000118062 after 5 LBFGS steps Proposed step size: 0.0000506710 New energy: -10088.7417673236 LBFGS step = 0.000050671 Function value and RMS = -10088.7417673236 0.0000145083 after 6 LBFGS steps Proposed step size: 0.0000723406 New energy: -10088.7417673869 LBFGS step = 0.000072341 Function value and RMS = -10088.7417673869 0.0000166724 after 7 LBFGS steps Proposed step size: 0.0001467681 New energy: -10088.7417673338 LBFGS step = 0.000146768 Function value and RMS = -10088.7417673338 0.0000653114 after 8 LBFGS steps Proposed step size: 0.0000267263 New energy: -10088.7417673431 LBFGS step = 0.000026726 Function value and RMS = -10088.7417673431 0.0000137413 after 9 LBFGS steps Proposed step size: 0.0000071036 New energy: -10088.7417673897 LBFGS step = 0.000007104 Function value and RMS = -10088.7417673897 0.0000108446 after 10 LBFGS steps Proposed step size: 0.0000199164 New energy: -10088.7417673366 LBFGS step = 0.000019916 Function value and RMS = -10088.7417673366 0.0000145870 after 11 LBFGS steps Proposed step size: 0.0000568752 New energy: -10088.7417673320 LBFGS step = 0.000056875 Function value and RMS = -10088.7417673320 0.0000221171 after 12 LBFGS steps Proposed step size: 0.0001119308 New energy: -10088.7417672863 LBFGS step = 0.000111931 Function value and RMS = -10088.7417672863 0.0000214977 after 13 LBFGS steps Proposed step size: 0.0000454337 New energy: -10088.7417672807 LBFGS step = 0.000045434 Function value and RMS = -10088.7417672807 0.0000135047 after 14 LBFGS steps Proposed step size: 0.0000654622 New energy: -10088.7417673124 LBFGS step = 0.000065462 Function value and RMS = -10088.7417673124 0.0000169312 after 15 LBFGS steps Proposed step size: 0.0000507352 New energy: -10088.7417673068 LBFGS step = 0.000050735 Function value and RMS = -10088.7417673068 0.0000223849 after 16 LBFGS steps Proposed step size: 0.0000614328 New energy: -10088.7417673077 LBFGS step = 0.000061433 Function value and RMS = -10088.7417673077 0.0000170457 after 17 LBFGS steps Proposed step size: 0.0000901763 New energy: -10088.7417673552 LBFGS step = 0.000090176 Function value and RMS = -10088.7417673552 0.0000271046 after 18 LBFGS steps Proposed step size: 0.0000532079 New energy: -10088.7417672994 LBFGS step = 0.000053208 Function value and RMS = -10088.7417672994 0.0000177614 after 19 LBFGS steps Proposed step size: 0.0000054555 New energy: -10088.7417673469 LBFGS step = 0.000005456 Function value and RMS = -10088.7417673469 0.0000154036 after 20 LBFGS steps Proposed step size: 0.0000614104 New energy: -10088.7417672984 LBFGS step = 0.000061410 Function value and RMS = -10088.7417672984 0.0000304239 after 21 LBFGS steps Proposed step size: 0.0000775889 New energy: -10088.7417673385 LBFGS step = 0.000077589 Function value and RMS = -10088.7417673385 0.0000200095 after 22 LBFGS steps Proposed step size: 0.0000273867 New energy: -10088.7417673804 LBFGS step = 0.000027387 Function value and RMS = -10088.7417673804 0.0000150553 after 23 LBFGS steps Proposed step size: 0.0000998234 New energy: -10088.7417673618 LBFGS step = 0.000099823 Function value and RMS = -10088.7417673618 0.0000183309 after 24 LBFGS steps Proposed step size: 0.0000945011 New energy: -10088.7417673022 LBFGS step = 0.000094501 Function value and RMS = -10088.7417673022 0.0000327833 after 25 LBFGS steps Proposed step size: 0.0000076950 New energy: -10088.7417673310 LBFGS step = 0.000007695 Function value and RMS = -10088.7417673310 0.0000165819 after 26 LBFGS steps Proposed step size: 0.0000093028 New energy: -10088.7417673217 LBFGS step = 0.000009303 Function value and RMS = -10088.7417673217 0.0000138234 after 27 LBFGS steps Proposed step size: 0.0000345381 New energy: -10088.7417673599 LBFGS step = 0.000034538 Function value and RMS = -10088.7417673599 0.0000166586 after 28 LBFGS steps Proposed step size: 0.0001082820 New energy: -10088.7417673133 LBFGS step = 0.000108282 Function value and RMS = -10088.7417673133 0.0000220659 after 29 LBFGS steps Proposed step size: 0.0002276390 New energy: -10088.7417673143 LBFGS step = 0.000227639 Function value and RMS = -10088.7417673143 0.0000770480 after 30 LBFGS steps Proposed step size: 0.0000585210 New energy: -10088.7417672873 LBFGS step = 0.000058521 Function value and RMS = -10088.7417672873 0.0000142321 after 31 LBFGS steps Proposed step size: 0.0000078494 New energy: -10088.7417673692 LBFGS step = 0.000007849 Function value and RMS = -10088.7417673692 0.0000118262 after 32 LBFGS steps Proposed step size: 0.0000524770 New energy: -10088.7417673524 LBFGS step = 0.000052477 Function value and RMS = -10088.7417673524 0.0000159249 after 33 LBFGS steps Proposed step size: 0.0000897517 New energy: -10088.7417673524 LBFGS step = 0.000089752 Function value and RMS = -10088.7417673524 0.0000259116 after 34 LBFGS steps Proposed step size: 0.0000992061 New energy: -10088.7417673739 LBFGS step = 0.000099206 Function value and RMS = -10088.7417673739 0.0000180766 after 35 LBFGS steps Proposed step size: 0.0000511045 New energy: -10088.7417673143 LBFGS step = 0.000051105 Function value and RMS = -10088.7417673143 0.0000151545 after 36 LBFGS steps Proposed step size: 0.0000681641 New energy: -10088.7417674372 LBFGS step = 0.000068164 Function value and RMS = -10088.7417674372 0.0000192960 after 37 LBFGS steps Proposed step size: 0.0000226972 New energy: -10088.7417673469 LBFGS step = 0.000022697 Function value and RMS = -10088.7417673469 0.0000179075 after 38 LBFGS steps Proposed step size: 0.0000663043 New energy: -10088.7417674456 LBFGS step = 0.000066304 Function value and RMS = -10088.7417674456 0.0000186795 after 39 LBFGS steps Proposed step size: 0.0000897546 New energy: -10088.7417673832 LBFGS step = 0.000089755 Function value and RMS = -10088.7417673832 0.0000339969 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004893599 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000340 Beginning of optimization cycle 192. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82311 -7.79825 -7.84797 -10088.741771298461 -10088.741771291010 -10088.741767383181 Predicted gradient component = -0.0000037253 Function value and RMS = -7.7982507978 0.0003921998 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0254174529 ,factor on device: 0.0254174529 ,G norm: 0.0254174529 Proposed step size: 0.0025417453 D,D2,D3,E+,E-,E = -7.84732 -7.79824 -7.89641 -10088.741771318018 -10088.741771295667 -10088.741767383181 Predicted gradient component = -0.0000111759 New energy: -7.7982428158 LBFGS step = 0.000064605 Function value and RMS = -7.7982428158 0.0042445400 after 1 LBFGS steps Eigenvalue % change = 0.000102357 Proposed step size: 0.000059026 D,D2,D3,E+,E-,E = -7.85012 -7.79825 -7.90199 -10088.741771331057 -10088.741771285422 -10088.741767383181 Predicted gradient component = -0.0000228174 New energy: -7.7982508718 LBFGS step = 0.000059026 Function value and RMS = -7.7982508718 0.0000333857 after 2 LBFGS steps Eigenvalue % change = 0.000103305 Diagonal inverse Hessian elements = 0.0002133997 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798251 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798251 0.000000 0.500000 0.000119 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417673906 0.0000339969 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000143997 New energy: -10088.7417673627 LBFGS step = 0.000014400 Function value and RMS = -10088.7417673627 0.0000168444 after 1 LBFGS steps Proposed step size: 0.0000343216 New energy: -10088.7417673357 LBFGS step = 0.000034322 Function value and RMS = -10088.7417673357 0.0000153910 after 2 LBFGS steps Proposed step size: 0.0000501619 New energy: -10088.7417673189 LBFGS step = 0.000050162 Function value and RMS = -10088.7417673189 0.0000192109 after 3 LBFGS steps Proposed step size: 0.0000844541 New energy: -10088.7417674139 LBFGS step = 0.000084454 Function value and RMS = -10088.7417674139 0.0000232624 after 4 LBFGS steps Proposed step size: 0.0001700132 New energy: -10088.7417673245 LBFGS step = 0.000170013 Function value and RMS = -10088.7417673245 0.0000444967 after 5 LBFGS steps Proposed step size: 0.0000224065 New energy: -10088.7417673115 LBFGS step = 0.000022406 Function value and RMS = -10088.7417673115 0.0000138265 after 6 LBFGS steps Proposed step size: 0.0000015423 New energy: -10088.7417673338 LBFGS step = 0.000001542 Function value and RMS = -10088.7417673338 0.0000139001 after 7 LBFGS steps Proposed step size: 0.0000405702 New energy: -10088.7417673245 LBFGS step = 0.000040570 Function value and RMS = -10088.7417673245 0.0000181759 after 8 LBFGS steps Proposed step size: 0.0000973241 New energy: -10088.7417673627 LBFGS step = 0.000097324 Function value and RMS = -10088.7417673627 0.0000392968 after 9 LBFGS steps Proposed step size: 0.0000758758 New energy: -10088.7417673208 LBFGS step = 0.000075876 Function value and RMS = -10088.7417673208 0.0000174348 after 10 LBFGS steps Proposed step size: 0.0000712991 New energy: -10088.7417673431 LBFGS step = 0.000071299 Function value and RMS = -10088.7417673431 0.0000138507 after 11 LBFGS steps Proposed step size: 0.0000730162 New energy: -10088.7417674214 LBFGS step = 0.000073016 Function value and RMS = -10088.7417674214 0.0000167627 after 12 LBFGS steps Proposed step size: 0.0001009157 New energy: -10088.7417674018 LBFGS step = 0.000100916 Function value and RMS = -10088.7417674018 0.0000260453 after 13 LBFGS steps Proposed step size: 0.0001189778 New energy: -10088.7417674204 LBFGS step = 0.000118978 Function value and RMS = -10088.7417674204 0.0000188190 after 14 LBFGS steps Proposed step size: 0.0000038688 New energy: -10088.7417673003 LBFGS step = 0.000003869 Function value and RMS = -10088.7417673003 0.0000128045 after 15 LBFGS steps Proposed step size: 0.0000139490 New energy: -10088.7417673329 LBFGS step = 0.000013949 Function value and RMS = -10088.7417673329 0.0000176613 after 16 LBFGS steps Proposed step size: 0.0000442333 New energy: -10088.7417673897 LBFGS step = 0.000044233 Function value and RMS = -10088.7417673897 0.0000235889 after 17 LBFGS steps Proposed step size: 0.0000548862 New energy: -10088.7417674465 LBFGS step = 0.000054886 Function value and RMS = -10088.7417674465 0.0000175329 after 18 LBFGS steps Proposed step size: 0.0001705035 New energy: -10088.7417673478 LBFGS step = 0.000170503 Function value and RMS = -10088.7417673478 0.0000223420 after 19 LBFGS steps Proposed step size: 0.0000629362 New energy: -10088.7417673580 LBFGS step = 0.000062936 Function value and RMS = -10088.7417673580 0.0000230462 after 20 LBFGS steps Proposed step size: 0.0000057053 New energy: -10088.7417673655 LBFGS step = 0.000005705 Function value and RMS = -10088.7417673655 0.0000178214 after 21 LBFGS steps Proposed step size: 0.0000664639 New energy: -10088.7417673739 LBFGS step = 0.000066464 Function value and RMS = -10088.7417673739 0.0000176792 after 22 LBFGS steps Proposed step size: 0.0000619765 New energy: -10088.7417673776 LBFGS step = 0.000061977 Function value and RMS = -10088.7417673776 0.0000291359 after 23 LBFGS steps Proposed step size: 0.0000203556 New energy: -10088.7417673897 LBFGS step = 0.000020356 Function value and RMS = -10088.7417673897 0.0000186361 after 24 LBFGS steps Proposed step size: 0.0000965521 New energy: -10088.7417674391 LBFGS step = 0.000096552 Function value and RMS = -10088.7417674391 0.0000146874 after 25 LBFGS steps Proposed step size: 0.0000616168 New energy: -10088.7417673813 LBFGS step = 0.000061617 Function value and RMS = -10088.7417673813 0.0000171188 after 26 LBFGS steps Proposed step size: 0.0001456903 New energy: -10088.7417673776 LBFGS step = 0.000145690 Function value and RMS = -10088.7417673776 0.0000230347 after 27 LBFGS steps Proposed step size: 0.0002309935 New energy: -10088.7417674176 LBFGS step = 0.000230994 Function value and RMS = -10088.7417674176 0.0000805075 after 28 LBFGS steps Proposed step size: 0.0000975294 New energy: -10088.7417674279 LBFGS step = 0.000097529 Function value and RMS = -10088.7417674279 0.0000150249 after 29 LBFGS steps Proposed step size: 0.0000072804 New energy: -10088.7417673171 LBFGS step = 0.000007280 Function value and RMS = -10088.7417673171 0.0000124034 after 30 LBFGS steps Proposed step size: 0.0000329952 New energy: -10088.7417673795 LBFGS step = 0.000032995 Function value and RMS = -10088.7417673795 0.0000178134 after 31 LBFGS steps Proposed step size: 0.0000946559 New energy: -10088.7417673673 LBFGS step = 0.000094656 Function value and RMS = -10088.7417673673 0.0000302976 after 32 LBFGS steps Proposed step size: 0.0001020868 New energy: -10088.7417673990 LBFGS step = 0.000102087 Function value and RMS = -10088.7417673990 0.0000188422 after 33 LBFGS steps Proposed step size: 0.0000987815 New energy: -10088.7417673599 LBFGS step = 0.000098781 Function value and RMS = -10088.7417673599 0.0000143183 after 34 LBFGS steps Proposed step size: 0.0001135669 New energy: -10088.7417673822 LBFGS step = 0.000113567 Function value and RMS = -10088.7417673822 0.0000233139 after 35 LBFGS steps Proposed step size: 0.0000547902 New energy: -10088.7417673599 LBFGS step = 0.000054790 Function value and RMS = -10088.7417673599 0.0000200144 after 36 LBFGS steps Proposed step size: 0.0000292729 New energy: -10088.7417673832 LBFGS step = 0.000029273 Function value and RMS = -10088.7417673832 0.0000166841 after 37 LBFGS steps Proposed step size: 0.0000603063 New energy: -10088.7417673850 LBFGS step = 0.000060306 Function value and RMS = -10088.7417673850 0.0000257683 after 38 LBFGS steps Proposed step size: 0.0000537222 New energy: -10088.7417673916 LBFGS step = 0.000053722 Function value and RMS = -10088.7417673916 0.0000211771 after 39 LBFGS steps Proposed step size: 0.0000231500 New energy: -10088.7417674465 LBFGS step = 0.000023150 Function value and RMS = -10088.7417674465 0.0000162363 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008911825 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000162 Beginning of optimization cycle 193. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77841 -7.79827 -7.75854 -10088.741771358997 -10088.741771312431 -10088.741767446510 Predicted gradient component = -0.0000232831 Function value and RMS = -7.7982693049 0.0002839760 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0184037470 ,factor on device: 0.0184037470 ,G norm: 0.0184037470 Proposed step size: 0.0018403747 D,D2,D3,E+,E-,E = -7.75605 -7.79827 -7.71384 -10088.741771350615 -10088.741771298461 -10088.741767446510 Predicted gradient component = -0.0000260770 New energy: -7.7982673105 LBFGS step = 0.000033870 Function value and RMS = -7.7982673105 0.0021170330 after 1 LBFGS steps Eigenvalue % change = 0.000025575 Proposed step size: 0.000029732 D,D2,D3,E+,E-,E = -7.80169 -7.79827 -7.80511 -10088.741771372966 -10088.741771321744 -10088.741767446510 Predicted gradient component = -0.0000256114 New energy: -7.7982693202 LBFGS step = 0.000029732 Function value and RMS = -7.7982693202 0.0000333858 after 2 LBFGS steps Eigenvalue % change = 0.000025770 Diagonal inverse Hessian elements = 0.0002152177 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798269 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798269 0.000000 0.500000 0.000592 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417674679 0.0000162363 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001071366 New energy: -10088.7417673664 LBFGS step = 0.000107137 Function value and RMS = -10088.7417673664 0.0000201150 after 1 LBFGS steps Proposed step size: 0.0000835242 New energy: -10088.7417673720 LBFGS step = 0.000083524 Function value and RMS = -10088.7417673720 0.0000306528 after 2 LBFGS steps Proposed step size: 0.0000098320 New energy: -10088.7417673729 LBFGS step = 0.000009832 Function value and RMS = -10088.7417673729 0.0000178138 after 3 LBFGS steps Proposed step size: 0.0000475785 New energy: -10088.7417673944 LBFGS step = 0.000047578 Function value and RMS = -10088.7417673944 0.0000144057 after 4 LBFGS steps Proposed step size: 0.0000433164 New energy: -10088.7417673469 LBFGS step = 0.000043316 Function value and RMS = -10088.7417673469 0.0000170831 after 5 LBFGS steps Proposed step size: 0.0001067980 New energy: -10088.7417673720 LBFGS step = 0.000106798 Function value and RMS = -10088.7417673720 0.0000210341 after 6 LBFGS steps Proposed step size: 0.0002202646 New energy: -10088.7417673841 LBFGS step = 0.000220265 Function value and RMS = -10088.7417673841 0.0000961923 after 7 LBFGS steps Proposed step size: 0.0000744896 New energy: -10088.7417673748 LBFGS step = 0.000074490 Function value and RMS = -10088.7417673748 0.0000152475 after 8 LBFGS steps Proposed step size: 0.0000009777 New energy: -10088.7417673664 LBFGS step = 0.000000978 Function value and RMS = -10088.7417673664 0.0000122665 after 9 LBFGS steps Proposed step size: 0.0000431804 New energy: -10088.7417673543 LBFGS step = 0.000043180 Function value and RMS = -10088.7417673543 0.0000163801 after 10 LBFGS steps Proposed step size: 0.0000874626 New energy: -10088.7417674102 LBFGS step = 0.000087463 Function value and RMS = -10088.7417674102 0.0000327968 after 11 LBFGS steps Proposed step size: 0.0000584518 New energy: -10088.7417673543 LBFGS step = 0.000058452 Function value and RMS = -10088.7417673543 0.0000183203 after 12 LBFGS steps Proposed step size: 0.0000693544 New energy: -10088.7417673822 LBFGS step = 0.000069354 Function value and RMS = -10088.7417673822 0.0000135393 after 13 LBFGS steps Proposed step size: 0.0000649912 New energy: -10088.7417674577 LBFGS step = 0.000064991 Function value and RMS = -10088.7417674577 0.0000174329 after 14 LBFGS steps Proposed step size: 0.0001040984 New energy: -10088.7417674130 LBFGS step = 0.000104098 Function value and RMS = -10088.7417674130 0.0000293545 after 15 LBFGS steps Proposed step size: 0.0000417995 New energy: -10088.7417673813 LBFGS step = 0.000041800 Function value and RMS = -10088.7417673813 0.0000175560 after 16 LBFGS steps Proposed step size: 0.0000283061 New energy: -10088.7417674847 LBFGS step = 0.000028306 Function value and RMS = -10088.7417674847 0.0000157147 after 17 LBFGS steps Proposed step size: 0.0000405393 New energy: -10088.7417674437 LBFGS step = 0.000040539 Function value and RMS = -10088.7417674437 0.0000198639 after 18 LBFGS steps Proposed step size: 0.0001010048 New energy: -10088.7417674102 LBFGS step = 0.000101005 Function value and RMS = -10088.7417674102 0.0000288397 after 19 LBFGS steps Proposed step size: 0.0000577516 New energy: -10088.7417673720 LBFGS step = 0.000057752 Function value and RMS = -10088.7417673720 0.0000178893 after 20 LBFGS steps Proposed step size: 0.0000792607 New energy: -10088.7417673925 LBFGS step = 0.000079261 Function value and RMS = -10088.7417673925 0.0000165873 after 21 LBFGS steps Proposed step size: 0.0000724694 New energy: -10088.7417674223 LBFGS step = 0.000072469 Function value and RMS = -10088.7417674223 0.0000225965 after 22 LBFGS steps Proposed step size: 0.0000872516 New energy: -10088.7417674642 LBFGS step = 0.000087252 Function value and RMS = -10088.7417674642 0.0000190469 after 23 LBFGS steps Proposed step size: 0.0000726773 New energy: -10088.7417673972 LBFGS step = 0.000072677 Function value and RMS = -10088.7417673972 0.0000177715 after 24 LBFGS steps Proposed step size: 0.0000896185 New energy: -10088.7417673608 LBFGS step = 0.000089619 Function value and RMS = -10088.7417673608 0.0000263329 after 25 LBFGS steps Proposed step size: 0.0000274249 New energy: -10088.7417674121 LBFGS step = 0.000027425 Function value and RMS = -10088.7417674121 0.0000181628 after 26 LBFGS steps Proposed step size: 0.0000419462 New energy: -10088.7417674381 LBFGS step = 0.000041946 Function value and RMS = -10088.7417674381 0.0000182664 after 27 LBFGS steps Proposed step size: 0.0000911200 New energy: -10088.7417674959 LBFGS step = 0.000091120 Function value and RMS = -10088.7417674959 0.0000250306 after 28 LBFGS steps Proposed step size: 0.0001285857 New energy: -10088.7417673878 LBFGS step = 0.000128586 Function value and RMS = -10088.7417673878 0.0000244455 after 29 LBFGS steps Proposed step size: 0.0000527383 New energy: -10088.7417674027 LBFGS step = 0.000052738 Function value and RMS = -10088.7417674027 0.0000167507 after 30 LBFGS steps Proposed step size: 0.0000893473 New energy: -10088.7417674176 LBFGS step = 0.000089347 Function value and RMS = -10088.7417674176 0.0000186749 after 31 LBFGS steps Proposed step size: 0.0000665780 New energy: -10088.7417673813 LBFGS step = 0.000066578 Function value and RMS = -10088.7417673813 0.0000253831 after 32 LBFGS steps Proposed step size: 0.0000740258 New energy: -10088.7417674391 LBFGS step = 0.000074026 Function value and RMS = -10088.7417674391 0.0000184760 after 33 LBFGS steps Proposed step size: 0.0000871526 New energy: -10088.7417674931 LBFGS step = 0.000087153 Function value and RMS = -10088.7417674931 0.0000208266 after 34 LBFGS steps Proposed step size: 0.0000743035 New energy: -10088.7417674223 LBFGS step = 0.000074304 Function value and RMS = -10088.7417674223 0.0000226435 after 35 LBFGS steps Proposed step size: 0.0000438873 New energy: -10088.7417674437 LBFGS step = 0.000043887 Function value and RMS = -10088.7417674437 0.0000184376 after 36 LBFGS steps Proposed step size: 0.0000846374 New energy: -10088.7417674791 LBFGS step = 0.000084637 Function value and RMS = -10088.7417674791 0.0000171906 after 37 LBFGS steps Proposed step size: 0.0000919662 New energy: -10088.7417674568 LBFGS step = 0.000091966 Function value and RMS = -10088.7417674568 0.0000264280 after 38 LBFGS steps Proposed step size: 0.0000711076 New energy: -10088.7417674465 LBFGS step = 0.000071108 Function value and RMS = -10088.7417674465 0.0000187471 after 39 LBFGS steps Proposed step size: 0.0000773325 New energy: -10088.7417674102 LBFGS step = 0.000077332 Function value and RMS = -10088.7417674102 0.0000166321 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009797822 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000166 Beginning of optimization cycle 194. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.90972 -7.79827 -8.02117 -10088.741771386005 -10088.741771344095 -10088.741767410189 Predicted gradient component = -0.0000209548 Function value and RMS = -7.7982714150 0.0000770658 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0049944346 ,factor on device: 0.0049944346 ,G norm: 0.0049944346 Proposed step size: 0.0004994435 D,D2,D3,E+,E-,E = -7.87620 -7.79827 -7.95412 -10088.741771352477 -10088.741771344095 -10088.741767410189 Predicted gradient component = -0.0000041910 New energy: -7.7982714277 LBFGS step = 0.000002494 Function value and RMS = -7.7982714277 0.0000876025 after 1 LBFGS steps Eigenvalue % change = 0.000000163 Diagonal inverse Hessian elements = 0.0002290278 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798271 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798271 0.000000 0.500000 0.000215 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417674316 0.0000166321 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000735844 New energy: -10088.7417674242 LBFGS step = 0.000073584 Function value and RMS = -10088.7417674242 0.0000275180 after 1 LBFGS steps Proposed step size: 0.0000394201 New energy: -10088.7417674586 LBFGS step = 0.000039420 Function value and RMS = -10088.7417674586 0.0000190073 after 2 LBFGS steps Proposed step size: 0.0000683576 New energy: -10088.7417673934 LBFGS step = 0.000068358 Function value and RMS = -10088.7417673934 0.0000173588 after 3 LBFGS steps Proposed step size: 0.0000867101 New energy: -10088.7417674959 LBFGS step = 0.000086710 Function value and RMS = -10088.7417674959 0.0000259471 after 4 LBFGS steps Proposed step size: 0.0000977515 New energy: -10088.7417674847 LBFGS step = 0.000097751 Function value and RMS = -10088.7417674847 0.0000191995 after 5 LBFGS steps Proposed step size: 0.0000814230 New energy: -10088.7417674102 LBFGS step = 0.000081423 Function value and RMS = -10088.7417674102 0.0000174865 after 6 LBFGS steps Proposed step size: 0.0001149114 New energy: -10088.7417675313 LBFGS step = 0.000114911 Function value and RMS = -10088.7417675313 0.0000316483 after 7 LBFGS steps Proposed step size: 0.0000335619 New energy: -10088.7417674474 LBFGS step = 0.000033562 Function value and RMS = -10088.7417674474 0.0000185789 after 8 LBFGS steps Proposed step size: 0.0000214043 New energy: -10088.7417673208 LBFGS step = 0.000021404 Function value and RMS = -10088.7417673208 0.0000180299 after 9 LBFGS steps Proposed step size: 0.0000646852 New energy: -10088.7417673729 LBFGS step = 0.000064685 Function value and RMS = -10088.7417673729 0.0000220681 after 10 LBFGS steps Proposed step size: 0.0001153249 New energy: -10088.7417675173 LBFGS step = 0.000115325 Function value and RMS = -10088.7417675173 0.0000427350 after 11 LBFGS steps Proposed step size: 0.0000389514 New energy: -10088.7417674046 LBFGS step = 0.000038951 Function value and RMS = -10088.7417674046 0.0000200343 after 12 LBFGS steps Proposed step size: 0.0000635491 New energy: -10088.7417674456 LBFGS step = 0.000063549 Function value and RMS = -10088.7417674456 0.0000162457 after 13 LBFGS steps Proposed step size: 0.0000769334 New energy: -10088.7417674689 LBFGS step = 0.000076933 Function value and RMS = -10088.7417674689 0.0000204841 after 14 LBFGS steps Proposed step size: 0.0001137784 New energy: -10088.7417674847 LBFGS step = 0.000113778 Function value and RMS = -10088.7417674847 0.0000232334 after 15 LBFGS steps Proposed step size: 0.0002522393 New energy: -10088.7417675210 LBFGS step = 0.000252239 Function value and RMS = -10088.7417675210 0.0000798986 after 16 LBFGS steps Proposed step size: 0.0000812639 New energy: -10088.7417675257 LBFGS step = 0.000081264 Function value and RMS = -10088.7417675257 0.0000160081 after 17 LBFGS steps Proposed step size: 0.0000083696 New energy: -10088.7417674419 LBFGS step = 0.000008370 Function value and RMS = -10088.7417674419 0.0000132739 after 18 LBFGS steps Proposed step size: 0.0000380814 New energy: -10088.7417674940 LBFGS step = 0.000038081 Function value and RMS = -10088.7417674940 0.0000174985 after 19 LBFGS steps Proposed step size: 0.0000857630 New energy: -10088.7417674782 LBFGS step = 0.000085763 Function value and RMS = -10088.7417674782 0.0000271079 after 20 LBFGS steps Proposed step size: 0.0001538024 New energy: -10088.7417674521 LBFGS step = 0.000153802 Function value and RMS = -10088.7417674521 0.0000205729 after 21 LBFGS steps Proposed step size: 0.0000668457 New energy: -10088.7417674819 LBFGS step = 0.000066846 Function value and RMS = -10088.7417674819 0.0000153193 after 22 LBFGS steps Proposed step size: 0.0001067124 New energy: -10088.7417674679 LBFGS step = 0.000106712 Function value and RMS = -10088.7417674679 0.0000221990 after 23 LBFGS steps Proposed step size: 0.0000688654 New energy: -10088.7417675247 LBFGS step = 0.000068865 Function value and RMS = -10088.7417675247 0.0000262560 after 24 LBFGS steps Proposed step size: 0.0000469116 New energy: -10088.7417674642 LBFGS step = 0.000046912 Function value and RMS = -10088.7417674642 0.0000197562 after 25 LBFGS steps Proposed step size: 0.0000995536 New energy: -10088.7417674707 LBFGS step = 0.000099554 Function value and RMS = -10088.7417674707 0.0000269686 after 26 LBFGS steps Proposed step size: 0.0000583802 New energy: -10088.7417675415 LBFGS step = 0.000058380 Function value and RMS = -10088.7417675415 0.0000224540 after 27 LBFGS steps Proposed step size: 0.0000311704 New energy: -10088.7417674679 LBFGS step = 0.000031170 Function value and RMS = -10088.7417674679 0.0000193158 after 28 LBFGS steps Proposed step size: 0.0001542331 New energy: -10088.7417674391 LBFGS step = 0.000154233 Function value and RMS = -10088.7417674391 0.0000319336 after 29 LBFGS steps Proposed step size: 0.0001140582 New energy: -10088.7417675024 LBFGS step = 0.000114058 Function value and RMS = -10088.7417675024 0.0000270725 after 30 LBFGS steps Proposed step size: 0.0000068131 New energy: -10088.7417675173 LBFGS step = 0.000006813 Function value and RMS = -10088.7417675173 0.0000168535 after 31 LBFGS steps Proposed step size: 0.0000414280 New energy: -10088.7417674940 LBFGS step = 0.000041428 Function value and RMS = -10088.7417674940 0.0000134097 after 32 LBFGS steps Proposed step size: 0.0000707404 New energy: -10088.7417674512 LBFGS step = 0.000070740 Function value and RMS = -10088.7417674512 0.0000174193 after 33 LBFGS steps Proposed step size: 0.0001564498 New energy: -10088.7417674344 LBFGS step = 0.000156450 Function value and RMS = -10088.7417674344 0.0000458602 after 34 LBFGS steps Proposed step size: 0.0000879093 New energy: -10088.7417674912 LBFGS step = 0.000087909 Function value and RMS = -10088.7417674912 0.0000165581 after 35 LBFGS steps Proposed step size: 0.0000415781 New energy: -10088.7417674577 LBFGS step = 0.000041578 Function value and RMS = -10088.7417674577 0.0000126638 after 36 LBFGS steps Proposed step size: 0.0000649057 New energy: -10088.7417674363 LBFGS step = 0.000064906 Function value and RMS = -10088.7417674363 0.0000167287 after 37 LBFGS steps Proposed step size: 0.0001070781 New energy: -10088.7417674428 LBFGS step = 0.000107078 Function value and RMS = -10088.7417674428 0.0000313825 after 38 LBFGS steps Proposed step size: 0.0000779699 New energy: -10088.7417674763 LBFGS step = 0.000077970 Function value and RMS = -10088.7417674763 0.0000169355 after 39 LBFGS steps Proposed step size: 0.0000486804 New energy: -10088.7417675210 LBFGS step = 0.000048680 Function value and RMS = -10088.7417675210 0.0000133379 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008935125 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000133 Beginning of optimization cycle 195. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.75605 -7.79834 -7.71377 -10088.741771459579 -10088.741771338508 -10088.741767521016 Predicted gradient component = -0.0000605360 Function value and RMS = -7.7983390914 0.0000681104 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0044140598 ,factor on device: 0.0044140598 ,G norm: 0.0044140598 Proposed step size: 0.0004414060 D,D2,D3,E+,E-,E = -7.72532 -7.79834 -7.65230 -10088.741771425121 -10088.741771342233 -10088.741767521016 Predicted gradient component = -0.0000414439 New energy: -7.7983390868 LBFGS step = 0.000001948 Function value and RMS = -7.7983390868 0.0000669553 after 1 LBFGS steps Eigenvalue % change = 0.000000059 Diagonal inverse Hessian elements = 0.0002237153 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798339 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798339 0.000000 0.500000 0.000788 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417675052 0.0000133379 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000699294 New energy: -10088.7417674987 LBFGS step = 0.000069929 Function value and RMS = -10088.7417674987 0.0000207070 after 1 LBFGS steps Proposed step size: 0.0000770299 New energy: -10088.7417674279 LBFGS step = 0.000077030 Function value and RMS = -10088.7417674279 0.0000229726 after 2 LBFGS steps Proposed step size: 0.0000456039 New energy: -10088.7417675024 LBFGS step = 0.000045604 Function value and RMS = -10088.7417675024 0.0000155418 after 3 LBFGS steps Proposed step size: 0.0000982394 New energy: -10088.7417675043 LBFGS step = 0.000098239 Function value and RMS = -10088.7417675043 0.0000176347 after 4 LBFGS steps Proposed step size: 0.0000470662 New energy: -10088.7417675033 LBFGS step = 0.000047066 Function value and RMS = -10088.7417675033 0.0000215213 after 5 LBFGS steps Proposed step size: 0.0000360665 New energy: -10088.7417674670 LBFGS step = 0.000036067 Function value and RMS = -10088.7417674670 0.0000185827 after 6 LBFGS steps Proposed step size: 0.0001630238 New energy: -10088.7417675648 LBFGS step = 0.000163024 Function value and RMS = -10088.7417675648 0.0000403635 after 7 LBFGS steps Proposed step size: 0.0000514524 New energy: -10088.7417674940 LBFGS step = 0.000051452 Function value and RMS = -10088.7417674940 0.0000205808 after 8 LBFGS steps Proposed step size: 0.0000121021 New energy: -10088.7417675508 LBFGS step = 0.000012102 Function value and RMS = -10088.7417675508 0.0000136294 after 9 LBFGS steps Proposed step size: 0.0000250727 New energy: -10088.7417675126 LBFGS step = 0.000025073 Function value and RMS = -10088.7417675126 0.0000110881 after 10 LBFGS steps Proposed step size: 0.0000792400 New energy: -10088.7417675424 LBFGS step = 0.000079240 Function value and RMS = -10088.7417675424 0.0000228727 after 11 LBFGS steps Proposed step size: 0.0001000539 New energy: -10088.7417675583 LBFGS step = 0.000100054 Function value and RMS = -10088.7417675583 0.0000180062 after 12 LBFGS steps Proposed step size: 0.0000804064 New energy: -10088.7417675210 LBFGS step = 0.000080406 Function value and RMS = -10088.7417675210 0.0000143839 after 13 LBFGS steps Proposed step size: 0.0001088716 New energy: -10088.7417675201 LBFGS step = 0.000108872 Function value and RMS = -10088.7417675201 0.0000187161 after 14 LBFGS steps Proposed step size: 0.0000268836 New energy: -10088.7417675052 LBFGS step = 0.000026884 Function value and RMS = -10088.7417675052 0.0000189985 after 15 LBFGS steps Proposed step size: 0.0000144786 New energy: -10088.7417675564 LBFGS step = 0.000014479 Function value and RMS = -10088.7417675564 0.0000172382 after 16 LBFGS steps Proposed step size: 0.0000686899 New energy: -10088.7417675247 LBFGS step = 0.000068690 Function value and RMS = -10088.7417675247 0.0000327078 after 17 LBFGS steps Proposed step size: 0.0000386084 New energy: -10088.7417674838 LBFGS step = 0.000038608 Function value and RMS = -10088.7417674838 0.0000160072 after 18 LBFGS steps Proposed step size: 0.0000546700 New energy: -10088.7417675275 LBFGS step = 0.000054670 Function value and RMS = -10088.7417675275 0.0000154356 after 19 LBFGS steps Proposed step size: 0.0001067251 New energy: -10088.7417675359 LBFGS step = 0.000106725 Function value and RMS = -10088.7417675359 0.0000178294 after 20 LBFGS steps Proposed step size: 0.0001192673 New energy: -10088.7417674875 LBFGS step = 0.000119267 Function value and RMS = -10088.7417674875 0.0000431441 after 21 LBFGS steps Proposed step size: 0.0000364879 New energy: -10088.7417674912 LBFGS step = 0.000036488 Function value and RMS = -10088.7417674912 0.0000192674 after 22 LBFGS steps Proposed step size: 0.0000218701 New energy: -10088.7417675266 LBFGS step = 0.000021870 Function value and RMS = -10088.7417675266 0.0000135664 after 23 LBFGS steps Proposed step size: 0.0000240437 New energy: -10088.7417674782 LBFGS step = 0.000024044 Function value and RMS = -10088.7417674782 0.0000168542 after 24 LBFGS steps Proposed step size: 0.0000668819 New energy: -10088.7417675769 LBFGS step = 0.000066882 Function value and RMS = -10088.7417675769 0.0000190203 after 25 LBFGS steps Proposed step size: 0.0001991893 New energy: -10088.7417675750 LBFGS step = 0.000199189 Function value and RMS = -10088.7417675750 0.0000841170 after 26 LBFGS steps Proposed step size: 0.0000284747 New energy: -10088.7417674549 LBFGS step = 0.000028475 Function value and RMS = -10088.7417674549 0.0000160626 after 27 LBFGS steps Proposed step size: 0.0000131900 New energy: -10088.7417675303 LBFGS step = 0.000013190 Function value and RMS = -10088.7417675303 0.0000127347 after 28 LBFGS steps Proposed step size: 0.0000777713 New energy: -10088.7417674838 LBFGS step = 0.000077771 Function value and RMS = -10088.7417674838 0.0000162727 after 29 LBFGS steps Proposed step size: 0.0000883131 New energy: -10088.7417675490 LBFGS step = 0.000088313 Function value and RMS = -10088.7417675490 0.0000310548 after 30 LBFGS steps Proposed step size: 0.0000958806 New energy: -10088.7417675219 LBFGS step = 0.000095881 Function value and RMS = -10088.7417675219 0.0000172450 after 31 LBFGS steps Proposed step size: 0.0000466484 New energy: -10088.7417675387 LBFGS step = 0.000046648 Function value and RMS = -10088.7417675387 0.0000138836 after 32 LBFGS steps Proposed step size: 0.0000667711 New energy: -10088.7417675164 LBFGS step = 0.000066771 Function value and RMS = -10088.7417675164 0.0000238657 after 33 LBFGS steps Proposed step size: 0.0000654655 New energy: -10088.7417674782 LBFGS step = 0.000065466 Function value and RMS = -10088.7417674782 0.0000239693 after 34 LBFGS steps Proposed step size: 0.0000349242 New energy: -10088.7417675303 LBFGS step = 0.000034924 Function value and RMS = -10088.7417675303 0.0000173255 after 35 LBFGS steps Proposed step size: 0.0000915468 New energy: -10088.7417675378 LBFGS step = 0.000091547 Function value and RMS = -10088.7417675378 0.0000232513 after 36 LBFGS steps Proposed step size: 0.0000653079 New energy: -10088.7417675788 LBFGS step = 0.000065308 Function value and RMS = -10088.7417675788 0.0000240194 after 37 LBFGS steps Proposed step size: 0.0000243368 New energy: -10088.7417675592 LBFGS step = 0.000024337 Function value and RMS = -10088.7417675592 0.0000183056 after 38 LBFGS steps Proposed step size: 0.0001321185 New energy: -10088.7417675257 LBFGS step = 0.000132119 Function value and RMS = -10088.7417675257 0.0000193201 after 39 LBFGS steps Proposed step size: 0.0000656407 New energy: -10088.7417675024 LBFGS step = 0.000065641 Function value and RMS = -10088.7417675024 0.0000291569 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003643442 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000292 Beginning of optimization cycle 196. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.72998 -7.79842 -7.66153 -10088.741771421395 -10088.741771313362 -10088.741767502390 Predicted gradient component = -0.0000540167 Function value and RMS = -7.7984248273 0.0001185167 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0076807584 ,factor on device: 0.0076807584 ,G norm: 0.0076807584 Proposed step size: 0.0007680758 D,D2,D3,E+,E-,E = -7.80076 -7.79842 -7.80309 -10088.741771449335 -10088.741771356203 -10088.741767502390 Predicted gradient component = -0.0000465661 New energy: -7.7984248273 LBFGS step = 0.000005899 Function value and RMS = -7.7984248273 0.0002703546 after 1 LBFGS steps Eigenvalue % change = 0.000000000 Diagonal inverse Hessian elements = 0.0002202917 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798425 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798425 0.000000 0.500000 0.000257 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417675462 0.0000291569 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000113809 New energy: -10088.7417675415 LBFGS step = 0.000011381 Function value and RMS = -10088.7417675415 0.0000200083 after 1 LBFGS steps Proposed step size: 0.0000799769 New energy: -10088.7417675024 LBFGS step = 0.000079977 Function value and RMS = -10088.7417675024 0.0000151429 after 2 LBFGS steps Proposed step size: 0.0000540151 New energy: -10088.7417675871 LBFGS step = 0.000054015 Function value and RMS = -10088.7417675871 0.0000163729 after 3 LBFGS steps Proposed step size: 0.0002137250 New energy: -10088.7417675564 LBFGS step = 0.000213725 Function value and RMS = -10088.7417675564 0.0000774612 after 4 LBFGS steps Proposed step size: 0.0000025942 New energy: -10088.7417675732 LBFGS step = 0.000002594 Function value and RMS = -10088.7417675732 0.0000151515 after 5 LBFGS steps Proposed step size: 0.0000008559 New energy: -10088.7417675583 LBFGS step = 0.000000856 Function value and RMS = -10088.7417675583 0.0000114712 after 6 LBFGS steps Proposed step size: 0.0000459899 New energy: -10088.7417674540 LBFGS step = 0.000045990 Function value and RMS = -10088.7417674540 0.0000140438 after 7 LBFGS steps Proposed step size: 0.0000675303 New energy: -10088.7417675043 LBFGS step = 0.000067530 Function value and RMS = -10088.7417675043 0.0000242714 after 8 LBFGS steps Proposed step size: 0.0001173754 New energy: -10088.7417675862 LBFGS step = 0.000117375 Function value and RMS = -10088.7417675862 0.0000176154 after 9 LBFGS steps Proposed step size: 0.0000601524 New energy: -10088.7417675611 LBFGS step = 0.000060152 Function value and RMS = -10088.7417675611 0.0000149579 after 10 LBFGS steps Proposed step size: 0.0000646861 New energy: -10088.7417675527 LBFGS step = 0.000064686 Function value and RMS = -10088.7417675527 0.0000162987 after 11 LBFGS steps Proposed step size: 0.0000438044 New energy: -10088.7417675350 LBFGS step = 0.000043804 Function value and RMS = -10088.7417675350 0.0000193176 after 12 LBFGS steps Proposed step size: 0.0000797545 New energy: -10088.7417675667 LBFGS step = 0.000079755 Function value and RMS = -10088.7417675667 0.0000169745 after 13 LBFGS steps Proposed step size: 0.0000614510 New energy: -10088.7417675918 LBFGS step = 0.000061451 Function value and RMS = -10088.7417675918 0.0000198513 after 14 LBFGS steps Proposed step size: 0.0000212190 New energy: -10088.7417674921 LBFGS step = 0.000021219 Function value and RMS = -10088.7417674921 0.0000150833 after 15 LBFGS steps Proposed step size: 0.0000373222 New energy: -10088.7417675229 LBFGS step = 0.000037322 Function value and RMS = -10088.7417675229 0.0000142083 after 16 LBFGS steps Proposed step size: 0.0000660304 New energy: -10088.7417675415 LBFGS step = 0.000066030 Function value and RMS = -10088.7417675415 0.0000205061 after 17 LBFGS steps Proposed step size: 0.0000858892 New energy: -10088.7417675611 LBFGS step = 0.000085889 Function value and RMS = -10088.7417675611 0.0000186858 after 18 LBFGS steps Proposed step size: 0.0000335166 New energy: -10088.7417674977 LBFGS step = 0.000033517 Function value and RMS = -10088.7417674977 0.0000130918 after 19 LBFGS steps Proposed step size: 0.0000351825 New energy: -10088.7417675760 LBFGS step = 0.000035182 Function value and RMS = -10088.7417675760 0.0000143117 after 20 LBFGS steps Proposed step size: 0.0000493963 New energy: -10088.7417675210 LBFGS step = 0.000049396 Function value and RMS = -10088.7417675210 0.0000223263 after 21 LBFGS steps Proposed step size: 0.0000408502 New energy: -10088.7417675070 LBFGS step = 0.000040850 Function value and RMS = -10088.7417675070 0.0000132952 after 22 LBFGS steps Proposed step size: 0.0000361943 New energy: -10088.7417675154 LBFGS step = 0.000036194 Function value and RMS = -10088.7417675154 0.0000121108 after 23 LBFGS steps Proposed step size: 0.0000486725 New energy: -10088.7417675275 LBFGS step = 0.000048672 Function value and RMS = -10088.7417675275 0.0000185935 after 24 LBFGS steps Proposed step size: 0.0000460322 New energy: -10088.7417675536 LBFGS step = 0.000046032 Function value and RMS = -10088.7417675536 0.0000158173 after 25 LBFGS steps Proposed step size: 0.0000333788 New energy: -10088.7417675611 LBFGS step = 0.000033379 Function value and RMS = -10088.7417675611 0.0000127453 after 26 LBFGS steps Proposed step size: 0.0000577225 New energy: -10088.7417674894 LBFGS step = 0.000057723 Function value and RMS = -10088.7417674894 0.0000174752 after 27 LBFGS steps Proposed step size: 0.0000380334 New energy: -10088.7417675443 LBFGS step = 0.000038033 Function value and RMS = -10088.7417675443 0.0000186644 after 28 LBFGS steps Proposed step size: 0.0000265666 New energy: -10088.7417675657 LBFGS step = 0.000026567 Function value and RMS = -10088.7417675657 0.0000151445 after 29 LBFGS steps Proposed step size: 0.0000713927 New energy: -10088.7417675462 LBFGS step = 0.000071393 Function value and RMS = -10088.7417675462 0.0000195169 after 30 LBFGS steps Proposed step size: 0.0000485811 New energy: -10088.7417675257 LBFGS step = 0.000048581 Function value and RMS = -10088.7417675257 0.0000219077 after 31 LBFGS steps Proposed step size: 0.0000110593 New energy: -10088.7417675499 LBFGS step = 0.000011059 Function value and RMS = -10088.7417675499 0.0000147801 after 32 LBFGS steps Proposed step size: 0.0000549531 New energy: -10088.7417675508 LBFGS step = 0.000054953 Function value and RMS = -10088.7417675508 0.0000116942 after 33 LBFGS steps Proposed step size: 0.0000381301 New energy: -10088.7417674614 LBFGS step = 0.000038130 Function value and RMS = -10088.7417674614 0.0000146863 after 34 LBFGS steps Proposed step size: 0.0000903501 New energy: -10088.7417675415 LBFGS step = 0.000090350 Function value and RMS = -10088.7417675415 0.0000153920 after 35 LBFGS steps Proposed step size: 0.0000477708 New energy: -10088.7417675219 LBFGS step = 0.000047771 Function value and RMS = -10088.7417675219 0.0000248781 after 36 LBFGS steps Proposed step size: 0.0000021036 New energy: -10088.7417674949 LBFGS step = 0.000002104 Function value and RMS = -10088.7417674949 0.0000130819 after 37 LBFGS steps Proposed step size: 0.0000085893 New energy: -10088.7417675545 LBFGS step = 0.000008589 Function value and RMS = -10088.7417675545 0.0000104729 after 38 LBFGS steps Proposed step size: 0.0000271254 New energy: -10088.7417675890 LBFGS step = 0.000027125 Function value and RMS = -10088.7417675890 0.0000121368 after 39 LBFGS steps Proposed step size: 0.0000663309 New energy: -10088.7417675480 LBFGS step = 0.000066331 Function value and RMS = -10088.7417675480 0.0000261970 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005814965 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000262 Beginning of optimization cycle 197. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.72905 -7.79839 -7.65971 -10088.741771388799 -10088.741771436296 -10088.741767548025 Predicted gradient component = 0.0000237487 Function value and RMS = -7.7983869993 0.0002125380 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0137740352 ,factor on device: 0.0137740352 ,G norm: 0.0137740352 Proposed step size: 0.0013774035 D,D2,D3,E+,E-,E = -7.71414 -7.79839 -7.62990 -10088.741771392524 -10088.741771417670 -10088.741767548025 Predicted gradient component = 0.0000125729 New energy: -7.7983864067 LBFGS step = 0.000018972 Function value and RMS = -7.7983864067 0.0012234127 after 1 LBFGS steps Eigenvalue % change = 0.000007600 Proposed step size: 0.000015871 D,D2,D3,E+,E-,E = -7.74022 -7.79839 -7.68206 -10088.741771386936 -10088.741771449335 -10088.741767548025 Predicted gradient component = 0.0000311993 New energy: -7.7983870223 LBFGS step = 0.000015871 Function value and RMS = -7.7983870223 0.0000423367 after 2 LBFGS steps Eigenvalue % change = 0.000007895 Diagonal inverse Hessian elements = 0.0001955432 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798387 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798387 -0.000000 0.500000 0.000753 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417675406 0.0000261970 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000548309 New energy: -10088.7417675387 LBFGS step = 0.000054831 Function value and RMS = -10088.7417675387 0.0000124472 after 1 LBFGS steps Proposed step size: 0.0000174756 New energy: -10088.7417675620 LBFGS step = 0.000017476 Function value and RMS = -10088.7417675620 0.0000098207 after 2 LBFGS steps Proposed step size: 0.0000382185 New energy: -10088.7417676086 LBFGS step = 0.000038218 Function value and RMS = -10088.7417676086 0.0000135163 after 3 LBFGS steps Proposed step size: 0.0000438016 New energy: -10088.7417675341 LBFGS step = 0.000043802 Function value and RMS = -10088.7417675341 0.0000252034 after 4 LBFGS steps Proposed step size: 0.0000105486 New energy: -10088.7417675620 LBFGS step = 0.000010549 Function value and RMS = -10088.7417675620 0.0000137461 after 5 LBFGS steps Proposed step size: 0.0000253070 New energy: -10088.7417676272 LBFGS step = 0.000025307 Function value and RMS = -10088.7417676272 0.0000104474 after 6 LBFGS steps Proposed step size: 0.0000244932 New energy: -10088.7417675443 LBFGS step = 0.000024493 Function value and RMS = -10088.7417675443 0.0000120412 after 7 LBFGS steps Proposed step size: 0.0000640074 New energy: -10088.7417675480 LBFGS step = 0.000064007 Function value and RMS = -10088.7417675480 0.0000226498 after 8 LBFGS steps Proposed step size: 0.0000661867 New energy: -10088.7417675806 LBFGS step = 0.000066187 Function value and RMS = -10088.7417675806 0.0000137721 after 9 LBFGS steps Proposed step size: 0.0000020781 New energy: -10088.7417675629 LBFGS step = 0.000002078 Function value and RMS = -10088.7417675629 0.0000094420 after 10 LBFGS steps Proposed step size: 0.0000158137 New energy: -10088.7417676244 LBFGS step = 0.000015814 Function value and RMS = -10088.7417676244 0.0000129435 after 11 LBFGS steps Proposed step size: 0.0000309777 New energy: -10088.7417676095 LBFGS step = 0.000030978 Function value and RMS = -10088.7417676095 0.0000219033 after 12 LBFGS steps Proposed step size: 0.0000193962 New energy: -10088.7417675508 LBFGS step = 0.000019396 Function value and RMS = -10088.7417675508 0.0000136881 after 13 LBFGS steps Proposed step size: 0.0000550523 New energy: -10088.7417675592 LBFGS step = 0.000055052 Function value and RMS = -10088.7417675592 0.0000100386 after 14 LBFGS steps Proposed step size: 0.0000259315 New energy: -10088.7417675089 LBFGS step = 0.000025931 Function value and RMS = -10088.7417675089 0.0000112379 after 15 LBFGS steps Proposed step size: 0.0000895925 New energy: -10088.7417675322 LBFGS step = 0.000089593 Function value and RMS = -10088.7417675322 0.0000259741 after 16 LBFGS steps Proposed step size: 0.0000081526 New energy: -10088.7417675722 LBFGS step = 0.000008153 Function value and RMS = -10088.7417675722 0.0000107361 after 17 LBFGS steps Proposed step size: 0.0000078888 New energy: -10088.7417676477 LBFGS step = 0.000007889 Function value and RMS = -10088.7417676477 0.0000098019 after 18 LBFGS steps Proposed step size: 0.0000107292 New energy: -10088.7417675871 LBFGS step = 0.000010729 Function value and RMS = -10088.7417675871 0.0000119556 after 19 LBFGS steps Proposed step size: 0.0000502025 New energy: -10088.7417675126 LBFGS step = 0.000050202 Function value and RMS = -10088.7417675126 0.0000318799 after 20 LBFGS steps Proposed step size: 0.0000101028 New energy: -10088.7417675899 LBFGS step = 0.000010103 Function value and RMS = -10088.7417675899 0.0000116107 after 21 LBFGS steps Proposed step size: 0.0000244832 New energy: -10088.7417675648 LBFGS step = 0.000024483 Function value and RMS = -10088.7417675648 0.0000083623 after 22 LBFGS steps Proposed step size: 0.0000383965 New energy: -10088.7417675406 LBFGS step = 0.000038397 Function value and RMS = -10088.7417675406 0.0000111706 after 23 LBFGS steps Proposed step size: 0.0000419416 New energy: -10088.7417675871 LBFGS step = 0.000041942 Function value and RMS = -10088.7417675871 0.0000129041 after 24 LBFGS steps Proposed step size: 0.0000984004 New energy: -10088.7417675806 LBFGS step = 0.000098400 Function value and RMS = -10088.7417675806 0.0000505677 after 25 LBFGS steps Proposed step size: 0.0000347156 New energy: -10088.7417675611 LBFGS step = 0.000034716 Function value and RMS = -10088.7417675611 0.0000100191 after 26 LBFGS steps Proposed step size: 0.0000097495 New energy: -10088.7417675657 LBFGS step = 0.000009749 Function value and RMS = -10088.7417675657 0.0000078883 after 27 LBFGS steps Proposed step size: 0.0000026935 New energy: -10088.7417675359 LBFGS step = 0.000002693 Function value and RMS = -10088.7417675359 0.0000104868 after 28 LBFGS steps Proposed step size: 0.0000273657 New energy: -10088.7417675611 LBFGS step = 0.000027366 Function value and RMS = -10088.7417675611 0.0000134127 after 29 LBFGS steps Proposed step size: 0.0000903274 New energy: -10088.7417675732 LBFGS step = 0.000090327 Function value and RMS = -10088.7417675732 0.0000376627 after 30 LBFGS steps Proposed step size: 0.0000020922 New energy: -10088.7417676114 LBFGS step = 0.000002092 Function value and RMS = -10088.7417676114 0.0000093405 after 31 LBFGS steps Proposed step size: 0.0000110340 New energy: -10088.7417676048 LBFGS step = 0.000011034 Function value and RMS = -10088.7417676048 0.0000079601 after 32 LBFGS steps Proposed step size: 0.0000311714 New energy: -10088.7417675303 LBFGS step = 0.000031171 Function value and RMS = -10088.7417675303 0.0000105319 after 33 LBFGS steps Proposed step size: 0.0000328074 New energy: -10088.7417675713 LBFGS step = 0.000032807 Function value and RMS = -10088.7417675713 0.0000141413 after 34 LBFGS steps Proposed step size: 0.0000689474 New energy: -10088.7417675788 LBFGS step = 0.000068947 Function value and RMS = -10088.7417675788 0.0000250337 after 35 LBFGS steps Proposed step size: 0.0000147130 New energy: -10088.7417675769 LBFGS step = 0.000014713 Function value and RMS = -10088.7417675769 0.0000088365 after 36 LBFGS steps Proposed step size: 0.0000083559 New energy: -10088.7417675769 LBFGS step = 0.000008356 Function value and RMS = -10088.7417675769 0.0000086420 after 37 LBFGS steps Proposed step size: 0.0000084741 New energy: -10088.7417675862 LBFGS step = 0.000008474 Function value and RMS = -10088.7417675862 0.0000115026 after 38 LBFGS steps Proposed step size: 0.0000303525 New energy: -10088.7417675676 LBFGS step = 0.000030352 Function value and RMS = -10088.7417675676 0.0000185270 after 39 LBFGS steps Proposed step size: 0.0000495397 New energy: -10088.7417675732 LBFGS step = 0.000049540 Function value and RMS = -10088.7417675732 0.0000115029 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006173427 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000115 Beginning of optimization cycle 198. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.86129 -7.79830 -7.92429 -10088.741771501489 -10088.741771506146 -10088.741767573170 Predicted gradient component = 0.0000023283 Function value and RMS = -7.7983000474 0.0001320706 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0085591508 ,factor on device: 0.0085591508 ,G norm: 0.0085591508 Proposed step size: 0.0008559151 D,D2,D3,E+,E-,E = -7.88365 -7.79830 -7.96899 -10088.741771517321 -10088.741771512665 -10088.741767573170 Predicted gradient component = -0.0000023283 New energy: -7.7983000192 LBFGS step = 0.000007326 Function value and RMS = -7.7983000192 0.0003632284 after 1 LBFGS steps Eigenvalue % change = 0.000000361 Proposed step size: 0.000005058 D,D2,D3,E+,E-,E = -7.89668 -7.79830 -7.99507 -10088.741771509871 -10088.741771533154 -10088.741767573170 Predicted gradient component = 0.0000116415 New energy: -7.7983000615 LBFGS step = 0.000005058 Function value and RMS = -7.7983000615 0.0000383545 after 2 LBFGS steps Eigenvalue % change = 0.000000542 Diagonal inverse Hessian elements = 0.0002177615 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798300 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798300 -0.000000 0.500000 0.001037 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417675760 0.0000115029 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000319013 New energy: -10088.7417676011 LBFGS step = 0.000031901 Function value and RMS = -10088.7417676011 0.0000087680 after 1 LBFGS steps Proposed step size: 0.0000439734 New energy: -10088.7417675797 LBFGS step = 0.000043973 Function value and RMS = -10088.7417675797 0.0000139927 after 2 LBFGS steps Proposed step size: 0.0000190004 New energy: -10088.7417675555 LBFGS step = 0.000019000 Function value and RMS = -10088.7417675555 0.0000135712 after 3 LBFGS steps Proposed step size: 0.0000110228 New energy: -10088.7417675490 LBFGS step = 0.000011023 Function value and RMS = -10088.7417675490 0.0000113844 after 4 LBFGS steps Proposed step size: 0.0000176479 New energy: -10088.7417675853 LBFGS step = 0.000017648 Function value and RMS = -10088.7417675853 0.0000167315 after 5 LBFGS steps Proposed step size: 0.0000168436 New energy: -10088.7417676076 LBFGS step = 0.000016844 Function value and RMS = -10088.7417676076 0.0000126591 after 6 LBFGS steps Proposed step size: 0.0000079135 New energy: -10088.7417676216 LBFGS step = 0.000007914 Function value and RMS = -10088.7417676216 0.0000106221 after 7 LBFGS steps Proposed step size: 0.0000463097 New energy: -10088.7417676235 LBFGS step = 0.000046310 Function value and RMS = -10088.7417676235 0.0000159746 after 8 LBFGS steps Proposed step size: 0.0000340390 New energy: -10088.7417675136 LBFGS step = 0.000034039 Function value and RMS = -10088.7417675136 0.0000170995 after 9 LBFGS steps Proposed step size: 0.0000005567 New energy: -10088.7417675629 LBFGS step = 0.000000557 Function value and RMS = -10088.7417675629 0.0000105029 after 10 LBFGS steps Proposed step size: 0.0000166677 New energy: -10088.7417676076 LBFGS step = 0.000016668 Function value and RMS = -10088.7417676076 0.0000085302 after 11 LBFGS steps Proposed step size: 0.0000186761 New energy: -10088.7417676412 LBFGS step = 0.000018676 Function value and RMS = -10088.7417676412 0.0000109285 after 12 LBFGS steps Proposed step size: 0.0000423864 New energy: -10088.7417675965 LBFGS step = 0.000042386 Function value and RMS = -10088.7417675965 0.0000204368 after 13 LBFGS steps Proposed step size: 0.0000498277 New energy: -10088.7417675778 LBFGS step = 0.000049828 Function value and RMS = -10088.7417675778 0.0000120305 after 14 LBFGS steps Proposed step size: 0.0000015745 New energy: -10088.7417676104 LBFGS step = 0.000001574 Function value and RMS = -10088.7417676104 0.0000079627 after 15 LBFGS steps Proposed step size: 0.0000097116 New energy: -10088.7417676644 LBFGS step = 0.000009712 Function value and RMS = -10088.7417676644 0.0000106857 after 16 LBFGS steps Proposed step size: 0.0000172597 New energy: -10088.7417675741 LBFGS step = 0.000017260 Function value and RMS = -10088.7417675741 0.0000182263 after 17 LBFGS steps Proposed step size: 0.0000137915 New energy: -10088.7417675974 LBFGS step = 0.000013791 Function value and RMS = -10088.7417675974 0.0000116476 after 18 LBFGS steps Proposed step size: 0.0000360547 New energy: -10088.7417675769 LBFGS step = 0.000036055 Function value and RMS = -10088.7417675769 0.0000086574 after 19 LBFGS steps Proposed step size: 0.0000172453 New energy: -10088.7417675657 LBFGS step = 0.000017245 Function value and RMS = -10088.7417675657 0.0000102226 after 20 LBFGS steps Proposed step size: 0.0000560227 New energy: -10088.7417675909 LBFGS step = 0.000056023 Function value and RMS = -10088.7417675909 0.0000197848 after 21 LBFGS steps Proposed step size: 0.0000120052 New energy: -10088.7417676263 LBFGS step = 0.000012005 Function value and RMS = -10088.7417676263 0.0000114881 after 22 LBFGS steps Proposed step size: 0.0000024374 New energy: -10088.7417676020 LBFGS step = 0.000002437 Function value and RMS = -10088.7417676020 0.0000095857 after 23 LBFGS steps Proposed step size: 0.0000120925 New energy: -10088.7417675294 LBFGS step = 0.000012092 Function value and RMS = -10088.7417675294 0.0000114671 after 24 LBFGS steps Proposed step size: 0.0000371156 New energy: -10088.7417676244 LBFGS step = 0.000037116 Function value and RMS = -10088.7417676244 0.0000207919 after 25 LBFGS steps Proposed step size: 0.0000199720 New energy: -10088.7417675909 LBFGS step = 0.000019972 Function value and RMS = -10088.7417675909 0.0000115066 after 26 LBFGS steps Proposed step size: 0.0000389290 New energy: -10088.7417675667 LBFGS step = 0.000038929 Function value and RMS = -10088.7417675667 0.0000089017 after 27 LBFGS steps Proposed step size: 0.0000248021 New energy: -10088.7417675601 LBFGS step = 0.000024802 Function value and RMS = -10088.7417675601 0.0000102558 after 28 LBFGS steps Proposed step size: 0.0000634804 New energy: -10088.7417676412 LBFGS step = 0.000063480 Function value and RMS = -10088.7417676412 0.0000239739 after 29 LBFGS steps Proposed step size: 0.0000133034 New energy: -10088.7417675667 LBFGS step = 0.000013303 Function value and RMS = -10088.7417675667 0.0000097363 after 30 LBFGS steps Proposed step size: 0.0000045457 New energy: -10088.7417676030 LBFGS step = 0.000004546 Function value and RMS = -10088.7417676030 0.0000085287 after 31 LBFGS steps Proposed step size: 0.0000068404 New energy: -10088.7417676141 LBFGS step = 0.000006840 Function value and RMS = -10088.7417676141 0.0000100966 after 32 LBFGS steps Proposed step size: 0.0000317319 New energy: -10088.7417676290 LBFGS step = 0.000031732 Function value and RMS = -10088.7417676290 0.0000234356 after 33 LBFGS steps Proposed step size: 0.0000165335 New energy: -10088.7417676030 LBFGS step = 0.000016533 Function value and RMS = -10088.7417676030 0.0000105930 after 34 LBFGS steps Proposed step size: 0.0000260296 New energy: -10088.7417675387 LBFGS step = 0.000026030 Function value and RMS = -10088.7417675387 0.0000080554 after 35 LBFGS steps Proposed step size: 0.0000272367 New energy: -10088.7417675639 LBFGS step = 0.000027237 Function value and RMS = -10088.7417675639 0.0000094550 after 36 LBFGS steps Proposed step size: 0.0000360409 New energy: -10088.7417675359 LBFGS step = 0.000036041 Function value and RMS = -10088.7417675359 0.0000120564 after 37 LBFGS steps Proposed step size: 0.0000724534 New energy: -10088.7417675555 LBFGS step = 0.000072453 Function value and RMS = -10088.7417675555 0.0000306055 after 38 LBFGS steps Proposed step size: 0.0000216277 New energy: -10088.7417676123 LBFGS step = 0.000021628 Function value and RMS = -10088.7417676123 0.0000085788 after 39 LBFGS steps Proposed step size: 0.0000085836 New energy: -10088.7417675797 LBFGS step = 0.000008584 Function value and RMS = -10088.7417675797 0.0000076385 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007081315 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000076 Beginning of optimization cycle 199. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78213 -7.79828 -7.76598 -10088.741771487519 -10088.741771453992 -10088.741767579690 Predicted gradient component = -0.0000167638 Function value and RMS = -7.7982818822 0.0001700587 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0110210633 ,factor on device: 0.0110210633 ,G norm: 0.0110210633 Proposed step size: 0.0011021063 D,D2,D3,E+,E-,E = -7.81100 -7.79828 -7.82372 -10088.741771517321 -10088.741771453060 -10088.741767579690 Predicted gradient component = -0.0000321306 New energy: -7.7982816903 LBFGS step = 0.000012146 Function value and RMS = -7.7982816903 0.0006651535 after 1 LBFGS steps Eigenvalue % change = 0.000002461 Proposed step size: 0.000009416 D,D2,D3,E+,E-,E = -7.79796 -7.79828 -7.79765 -10088.741771501489 -10088.741771455854 -10088.741767579690 Predicted gradient component = -0.0000228174 New energy: -7.7982819052 LBFGS step = 0.000009416 Function value and RMS = -7.7982819052 0.0000378506 after 2 LBFGS steps Eigenvalue % change = 0.000002756 Diagonal inverse Hessian elements = 0.0002172001 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798282 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798282 -0.000000 0.500000 0.001845 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417675676 0.0000076385 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000044921 New energy: -10088.7417676141 LBFGS step = 0.000004492 Function value and RMS = -10088.7417676141 0.0000098041 after 1 LBFGS steps Proposed step size: 0.0000290110 New energy: -10088.7417675843 LBFGS step = 0.000029011 Function value and RMS = -10088.7417675843 0.0000167975 after 2 LBFGS steps Proposed step size: 0.0000437477 New energy: -10088.7417675573 LBFGS step = 0.000043748 Function value and RMS = -10088.7417675573 0.0000105344 after 3 LBFGS steps Proposed step size: 0.0000240317 New energy: -10088.7417675909 LBFGS step = 0.000024032 Function value and RMS = -10088.7417675909 0.0000077251 after 4 LBFGS steps Proposed step size: 0.0000401160 New energy: -10088.7417675555 LBFGS step = 0.000040116 Function value and RMS = -10088.7417675555 0.0000123759 after 5 LBFGS steps Proposed step size: 0.0000206215 New energy: -10088.7417675611 LBFGS step = 0.000020622 Function value and RMS = -10088.7417675611 0.0000134238 after 6 LBFGS steps Proposed step size: 0.0000054935 New energy: -10088.7417676002 LBFGS step = 0.000005493 Function value and RMS = -10088.7417676002 0.0000105146 after 7 LBFGS steps Proposed step size: 0.0000158599 New energy: -10088.7417675676 LBFGS step = 0.000015860 Function value and RMS = -10088.7417675676 0.0000147667 after 8 LBFGS steps Proposed step size: 0.0000157346 New energy: -10088.7417676030 LBFGS step = 0.000015735 Function value and RMS = -10088.7417676030 0.0000157078 after 9 LBFGS steps Proposed step size: 0.0000069564 New energy: -10088.7417675899 LBFGS step = 0.000006956 Function value and RMS = -10088.7417675899 0.0000111156 after 10 LBFGS steps Proposed step size: 0.0000450908 New energy: -10088.7417676440 LBFGS step = 0.000045091 Function value and RMS = -10088.7417676440 0.0000086257 after 11 LBFGS steps Proposed step size: 0.0000207061 New energy: -10088.7417675946 LBFGS step = 0.000020706 Function value and RMS = -10088.7417675946 0.0000099450 after 12 LBFGS steps Proposed step size: 0.0000569244 New energy: -10088.7417676030 LBFGS step = 0.000056924 Function value and RMS = -10088.7417676030 0.0000125026 after 13 LBFGS steps Proposed step size: 0.0000150982 New energy: -10088.7417675732 LBFGS step = 0.000015098 Function value and RMS = -10088.7417675732 0.0000137786 after 14 LBFGS steps Proposed step size: 0.0000037183 New energy: -10088.7417675452 LBFGS step = 0.000003718 Function value and RMS = -10088.7417675452 0.0000099882 after 15 LBFGS steps Proposed step size: 0.0000034282 New energy: -10088.7417675992 LBFGS step = 0.000003428 Function value and RMS = -10088.7417675992 0.0000082016 after 16 LBFGS steps Proposed step size: 0.0000226256 New energy: -10088.7417676300 LBFGS step = 0.000022626 Function value and RMS = -10088.7417676300 0.0000123106 after 17 LBFGS steps Proposed step size: 0.0000288640 New energy: -10088.7417676207 LBFGS step = 0.000028864 Function value and RMS = -10088.7417676207 0.0000093793 after 18 LBFGS steps Proposed step size: 0.0000381257 New energy: -10088.7417676374 LBFGS step = 0.000038126 Function value and RMS = -10088.7417676374 0.0000098139 after 19 LBFGS steps Proposed step size: 0.0000276592 New energy: -10088.7417675890 LBFGS step = 0.000027659 Function value and RMS = -10088.7417675890 0.0000132449 after 20 LBFGS steps Proposed step size: 0.0000058717 New energy: -10088.7417676067 LBFGS step = 0.000005872 Function value and RMS = -10088.7417676067 0.0000088549 after 21 LBFGS steps Proposed step size: 0.0000044674 New energy: -10088.7417676318 LBFGS step = 0.000004467 Function value and RMS = -10088.7417676318 0.0000082196 after 22 LBFGS steps Proposed step size: 0.0000099268 New energy: -10088.7417675499 LBFGS step = 0.000009927 Function value and RMS = -10088.7417675499 0.0000114771 after 23 LBFGS steps Proposed step size: 0.0000257603 New energy: -10088.7417676374 LBFGS step = 0.000025760 Function value and RMS = -10088.7417676374 0.0000089826 after 24 LBFGS steps Proposed step size: 0.0000264493 New energy: -10088.7417675741 LBFGS step = 0.000026449 Function value and RMS = -10088.7417675741 0.0000088635 after 25 LBFGS steps Proposed step size: 0.0000406115 New energy: -10088.7417676412 LBFGS step = 0.000040612 Function value and RMS = -10088.7417676412 0.0000162915 after 26 LBFGS steps Proposed step size: 0.0000052816 New energy: -10088.7417676756 LBFGS step = 0.000005282 Function value and RMS = -10088.7417676756 0.0000082800 after 27 LBFGS steps Proposed step size: 0.0000026477 New energy: -10088.7417675946 LBFGS step = 0.000002648 Function value and RMS = -10088.7417675946 0.0000078973 after 28 LBFGS steps Proposed step size: 0.0000118367 New energy: -10088.7417676216 LBFGS step = 0.000011837 Function value and RMS = -10088.7417676216 0.0000099714 after 29 LBFGS steps Proposed step size: 0.0000276701 New energy: -10088.7417676486 LBFGS step = 0.000027670 Function value and RMS = -10088.7417676486 0.0000220141 after 30 LBFGS steps Proposed step size: 0.0000087198 New energy: -10088.7417676412 LBFGS step = 0.000008720 Function value and RMS = -10088.7417676412 0.0000093891 after 31 LBFGS steps Proposed step size: 0.0000132431 New energy: -10088.7417676365 LBFGS step = 0.000013243 Function value and RMS = -10088.7417676365 0.0000072874 after 32 LBFGS steps Proposed step size: 0.0000186874 New energy: -10088.7417675825 LBFGS step = 0.000018687 Function value and RMS = -10088.7417675825 0.0000091769 after 33 LBFGS steps Proposed step size: 0.0000263596 New energy: -10088.7417676030 LBFGS step = 0.000026360 Function value and RMS = -10088.7417676030 0.0000111141 after 34 LBFGS steps Proposed step size: 0.0000578277 New energy: -10088.7417676346 LBFGS step = 0.000057828 Function value and RMS = -10088.7417676346 0.0000310117 after 35 LBFGS steps Proposed step size: 0.0000126513 New energy: -10088.7417675974 LBFGS step = 0.000012651 Function value and RMS = -10088.7417675974 0.0000078300 after 36 LBFGS steps Proposed step size: 0.0000030434 New energy: -10088.7417676048 LBFGS step = 0.000003043 Function value and RMS = -10088.7417676048 0.0000069842 after 37 LBFGS steps Proposed step size: 0.0000077741 New energy: -10088.7417675778 LBFGS step = 0.000007774 Function value and RMS = -10088.7417675778 0.0000089771 after 38 LBFGS steps Proposed step size: 0.0000247302 New energy: -10088.7417676207 LBFGS step = 0.000024730 Function value and RMS = -10088.7417676207 0.0000124648 after 39 LBFGS steps Proposed step size: 0.0000555684 New energy: -10088.7417675527 LBFGS step = 0.000055568 Function value and RMS = -10088.7417675527 0.0000225704 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005591592 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000226 Beginning of optimization cycle 200. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78120 -7.79827 -7.76413 -10088.741771442816 -10088.741771443747 -10088.741767552681 Predicted gradient component = 0.0000004657 Function value and RMS = -7.7982722695 0.0001378472 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0089335172 ,factor on device: 0.0089335172 ,G norm: 0.0089335172 Proposed step size: 0.0008933517 D,D2,D3,E+,E-,E = -7.76164 -7.79827 -7.72501 -10088.741771421395 -10088.741771445610 -10088.741767552681 Predicted gradient component = 0.0000121072 New energy: -7.7982722111 LBFGS step = 0.000007981 Function value and RMS = -7.7982722111 0.0004017417 after 1 LBFGS steps Eigenvalue % change = 0.000000749 Proposed step size: 0.000005622 D,D2,D3,E+,E-,E = -7.78772 -7.79827 -7.77717 -10088.741771448404 -10088.741771444678 -10088.741767552681 Predicted gradient component = -0.0000018626 New energy: -7.7982722912 LBFGS step = 0.000005622 Function value and RMS = -7.7982722912 0.0000379265 after 2 LBFGS steps Eigenvalue % change = 0.000001027 Diagonal inverse Hessian elements = 0.0002177171 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798272 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798272 -0.000000 0.500000 0.000276 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417675555 0.0000225704 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000018233 New energy: -10088.7417676235 LBFGS step = 0.000001823 Function value and RMS = -10088.7417676235 0.0000072107 after 1 LBFGS steps Proposed step size: 0.0000053955 New energy: -10088.7417675825 LBFGS step = 0.000005395 Function value and RMS = -10088.7417675825 0.0000069967 after 2 LBFGS steps Proposed step size: 0.0000152566 New energy: -10088.7417675871 LBFGS step = 0.000015257 Function value and RMS = -10088.7417675871 0.0000091449 after 3 LBFGS steps Proposed step size: 0.0000262285 New energy: -10088.7417676095 LBFGS step = 0.000026229 Function value and RMS = -10088.7417676095 0.0000163928 after 4 LBFGS steps Proposed step size: 0.0000301430 New energy: -10088.7417676253 LBFGS step = 0.000030143 Function value and RMS = -10088.7417676253 0.0000099776 after 5 LBFGS steps Proposed step size: 0.0000076892 New energy: -10088.7417675946 LBFGS step = 0.000007689 Function value and RMS = -10088.7417675946 0.0000073117 after 6 LBFGS steps Proposed step size: 0.0000131600 New energy: -10088.7417675937 LBFGS step = 0.000013160 Function value and RMS = -10088.7417675937 0.0000116607 after 7 LBFGS steps Proposed step size: 0.0000145855 New energy: -10088.7417676123 LBFGS step = 0.000014585 Function value and RMS = -10088.7417676123 0.0000124879 after 8 LBFGS steps Proposed step size: 0.0000148047 New energy: -10088.7417676449 LBFGS step = 0.000014805 Function value and RMS = -10088.7417676449 0.0000103914 after 9 LBFGS steps Proposed step size: 0.0000410063 New energy: -10088.7417675974 LBFGS step = 0.000041006 Function value and RMS = -10088.7417675974 0.0000172990 after 10 LBFGS steps Proposed step size: 0.0000198386 New energy: -10088.7417676197 LBFGS step = 0.000019839 Function value and RMS = -10088.7417676197 0.0000116226 after 11 LBFGS steps Proposed step size: 0.0000012672 New energy: -10088.7417675788 LBFGS step = 0.000001267 Function value and RMS = -10088.7417675788 0.0000093372 after 12 LBFGS steps Proposed step size: 0.0000257437 New energy: -10088.7417675909 LBFGS step = 0.000025744 Function value and RMS = -10088.7417675909 0.0000111036 after 13 LBFGS steps Proposed step size: 0.0000312072 New energy: -10088.7417676151 LBFGS step = 0.000031207 Function value and RMS = -10088.7417676151 0.0000214293 after 14 LBFGS steps Proposed step size: 0.0000004901 New energy: -10088.7417675676 LBFGS step = 0.000000490 Function value and RMS = -10088.7417675676 0.0000095985 after 15 LBFGS steps Proposed step size: 0.0000095731 New energy: -10088.7417676570 LBFGS step = 0.000009573 Function value and RMS = -10088.7417676570 0.0000068963 after 16 LBFGS steps Proposed step size: 0.0000233210 New energy: -10088.7417675918 LBFGS step = 0.000023321 Function value and RMS = -10088.7417675918 0.0000100569 after 17 LBFGS steps Proposed step size: 0.0000279364 New energy: -10088.7417676654 LBFGS step = 0.000027936 Function value and RMS = -10088.7417676654 0.0000107715 after 18 LBFGS steps Proposed step size: 0.0000594654 New energy: -10088.7417676421 LBFGS step = 0.000059465 Function value and RMS = -10088.7417676421 0.0000356925 after 19 LBFGS steps Proposed step size: 0.0000131501 New energy: -10088.7417675685 LBFGS step = 0.000013150 Function value and RMS = -10088.7417675685 0.0000097855 after 20 LBFGS steps Proposed step size: 0.0000009499 New energy: -10088.7417676849 LBFGS step = 0.000000950 Function value and RMS = -10088.7417676849 0.0000062903 after 21 LBFGS steps Proposed step size: 0.0000112855 New energy: -10088.7417675983 LBFGS step = 0.000011285 Function value and RMS = -10088.7417675983 0.0000085335 after 22 LBFGS steps Proposed step size: 0.0000207175 New energy: -10088.7417676365 LBFGS step = 0.000020717 Function value and RMS = -10088.7417676365 0.0000109435 after 23 LBFGS steps Proposed step size: 0.0000626771 New energy: -10088.7417676048 LBFGS step = 0.000062677 Function value and RMS = -10088.7417676048 0.0000273309 after 24 LBFGS steps Proposed step size: 0.0000013754 New energy: -10088.7417676514 LBFGS step = 0.000001375 Function value and RMS = -10088.7417676514 0.0000078092 after 25 LBFGS steps Proposed step size: 0.0000030076 New energy: -10088.7417676132 LBFGS step = 0.000003008 Function value and RMS = -10088.7417676132 0.0000073552 after 26 LBFGS steps Proposed step size: 0.0000150031 New energy: -10088.7417676141 LBFGS step = 0.000015003 Function value and RMS = -10088.7417676141 0.0000093947 after 27 LBFGS steps Proposed step size: 0.0000353037 New energy: -10088.7417676225 LBFGS step = 0.000035304 Function value and RMS = -10088.7417676225 0.0000237854 after 28 LBFGS steps Proposed step size: 0.0000138012 New energy: -10088.7417676467 LBFGS step = 0.000013801 Function value and RMS = -10088.7417676467 0.0000095820 after 29 LBFGS steps Proposed step size: 0.0000116822 New energy: -10088.7417675452 LBFGS step = 0.000011682 Function value and RMS = -10088.7417675452 0.0000072279 after 30 LBFGS steps Proposed step size: 0.0000163760 New energy: -10088.7417676067 LBFGS step = 0.000016376 Function value and RMS = -10088.7417676067 0.0000085461 after 31 LBFGS steps Proposed step size: 0.0000256022 New energy: -10088.7417675182 LBFGS step = 0.000025602 Function value and RMS = -10088.7417675182 0.0000102014 after 32 LBFGS steps Proposed step size: 0.0000579742 New energy: -10088.7417676011 LBFGS step = 0.000057974 Function value and RMS = -10088.7417676011 0.0000328607 after 33 LBFGS steps Proposed step size: 0.0000123771 New energy: -10088.7417676253 LBFGS step = 0.000012377 Function value and RMS = -10088.7417676253 0.0000076591 after 34 LBFGS steps Proposed step size: 0.0000016909 New energy: -10088.7417676542 LBFGS step = 0.000001691 Function value and RMS = -10088.7417676542 0.0000062664 after 35 LBFGS steps Proposed step size: 0.0000088996 New energy: -10088.7417676756 LBFGS step = 0.000008900 Function value and RMS = -10088.7417676756 0.0000083761 after 36 LBFGS steps Proposed step size: 0.0000210849 New energy: -10088.7417676002 LBFGS step = 0.000021085 Function value and RMS = -10088.7417676002 0.0000136019 after 37 LBFGS steps Proposed step size: 0.0000346422 New energy: -10088.7417676309 LBFGS step = 0.000034642 Function value and RMS = -10088.7417676309 0.0000099254 after 38 LBFGS steps Proposed step size: 0.0000182424 New energy: -10088.7417676570 LBFGS step = 0.000018242 Function value and RMS = -10088.7417676570 0.0000070311 after 39 LBFGS steps Proposed step size: 0.0000292276 New energy: -10088.7417676030 LBFGS step = 0.000029228 Function value and RMS = -10088.7417676030 0.0000113790 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007853723 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000114 Beginning of optimization cycle 201. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80821 -7.79822 -7.81819 -10088.741771510802 -10088.741771503352 -10088.741767602973 Predicted gradient component = -0.0000037253 Function value and RMS = -7.7982224978 0.0001128964 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0073165247 ,factor on device: 0.0073165247 ,G norm: 0.0073165247 Proposed step size: 0.0007316525 D,D2,D3,E+,E-,E = -7.87247 -7.79822 -7.94672 -10088.741771559231 -10088.741771519184 -10088.741767602973 Predicted gradient component = -0.0000200234 New energy: -7.7982224623 LBFGS step = 0.000005353 Function value and RMS = -7.7982224623 0.0002514658 after 1 LBFGS steps Eigenvalue % change = 0.000000455 Diagonal inverse Hessian elements = 0.0002191798 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798222 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798222 -0.000000 0.500000 0.001555 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417676086 0.0000113790 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000161903 New energy: -10088.7417675890 LBFGS step = 0.000016190 Function value and RMS = -10088.7417675890 0.0000122405 after 1 LBFGS steps Proposed step size: 0.0000073912 New energy: -10088.7417676263 LBFGS step = 0.000007391 Function value and RMS = -10088.7417676263 0.0000098446 after 2 LBFGS steps Proposed step size: 0.0000274973 New energy: -10088.7417676551 LBFGS step = 0.000027497 Function value and RMS = -10088.7417676551 0.0000136798 after 3 LBFGS steps Proposed step size: 0.0000185267 New energy: -10088.7417676598 LBFGS step = 0.000018527 Function value and RMS = -10088.7417676598 0.0000139512 after 4 LBFGS steps Proposed step size: 0.0000025732 New energy: -10088.7417676048 LBFGS step = 0.000002573 Function value and RMS = -10088.7417676048 0.0000089505 after 5 LBFGS steps Proposed step size: 0.0000223006 New energy: -10088.7417676235 LBFGS step = 0.000022301 Function value and RMS = -10088.7417676235 0.0000074835 after 6 LBFGS steps Proposed step size: 0.0000199999 New energy: -10088.7417676663 LBFGS step = 0.000020000 Function value and RMS = -10088.7417676663 0.0000085446 after 7 LBFGS steps Proposed step size: 0.0000469305 New energy: -10088.7417676440 LBFGS step = 0.000046931 Function value and RMS = -10088.7417676440 0.0000239464 after 8 LBFGS steps Proposed step size: 0.0000336230 New energy: -10088.7417675629 LBFGS step = 0.000033623 Function value and RMS = -10088.7417675629 0.0000087252 after 9 LBFGS steps Proposed step size: 0.0000050976 New energy: -10088.7417676151 LBFGS step = 0.000005098 Function value and RMS = -10088.7417676151 0.0000068649 after 10 LBFGS steps Proposed step size: 0.0000115664 New energy: -10088.7417676579 LBFGS step = 0.000011566 Function value and RMS = -10088.7417676579 0.0000090657 after 11 LBFGS steps Proposed step size: 0.0000288858 New energy: -10088.7417676803 LBFGS step = 0.000028886 Function value and RMS = -10088.7417676803 0.0000214664 after 12 LBFGS steps Proposed step size: 0.0000061376 New energy: -10088.7417676589 LBFGS step = 0.000006138 Function value and RMS = -10088.7417676589 0.0000095870 after 13 LBFGS steps Proposed step size: 0.0000154774 New energy: -10088.7417676784 LBFGS step = 0.000015477 Function value and RMS = -10088.7417676784 0.0000070675 after 14 LBFGS steps Proposed step size: 0.0000200812 New energy: -10088.7417675965 LBFGS step = 0.000020081 Function value and RMS = -10088.7417675965 0.0000084316 after 15 LBFGS steps Proposed step size: 0.0000306380 New energy: -10088.7417676384 LBFGS step = 0.000030638 Function value and RMS = -10088.7417676384 0.0000107854 after 16 LBFGS steps Proposed step size: 0.0000702219 New energy: -10088.7417675667 LBFGS step = 0.000070222 Function value and RMS = -10088.7417675667 0.0000292420 after 17 LBFGS steps Proposed step size: 0.0000191743 New energy: -10088.7417676281 LBFGS step = 0.000019174 Function value and RMS = -10088.7417676281 0.0000070969 after 18 LBFGS steps Proposed step size: 0.0000038621 New energy: -10088.7417676467 LBFGS step = 0.000003862 Function value and RMS = -10088.7417676467 0.0000063301 after 19 LBFGS steps Proposed step size: 0.0000071586 New energy: -10088.7417676421 LBFGS step = 0.000007159 Function value and RMS = -10088.7417676421 0.0000080554 after 20 LBFGS steps Proposed step size: 0.0000267430 New energy: -10088.7417676626 LBFGS step = 0.000026743 Function value and RMS = -10088.7417676626 0.0000136651 after 21 LBFGS steps Proposed step size: 0.0000464637 New energy: -10088.7417676477 LBFGS step = 0.000046464 Function value and RMS = -10088.7417676477 0.0000125961 after 22 LBFGS steps Proposed step size: 0.0000136837 New energy: -10088.7417676523 LBFGS step = 0.000013684 Function value and RMS = -10088.7417676523 0.0000071229 after 23 LBFGS steps Proposed step size: 0.0000230397 New energy: -10088.7417676589 LBFGS step = 0.000023040 Function value and RMS = -10088.7417676589 0.0000082319 after 24 LBFGS steps Proposed step size: 0.0000168920 New energy: -10088.7417676551 LBFGS step = 0.000016892 Function value and RMS = -10088.7417676551 0.0000107055 after 25 LBFGS steps Proposed step size: 0.0000295208 New energy: -10088.7417675741 LBFGS step = 0.000029521 Function value and RMS = -10088.7417675741 0.0000091279 after 26 LBFGS steps Proposed step size: 0.0000285552 New energy: -10088.7417676114 LBFGS step = 0.000028555 Function value and RMS = -10088.7417676114 0.0000156141 after 27 LBFGS steps Proposed step size: 0.0000121109 New energy: -10088.7417676141 LBFGS step = 0.000012111 Function value and RMS = -10088.7417676141 0.0000084629 after 28 LBFGS steps Proposed step size: 0.0000069240 New energy: -10088.7417677026 LBFGS step = 0.000006924 Function value and RMS = -10088.7417677026 0.0000079474 after 29 LBFGS steps Proposed step size: 0.0000206053 New energy: -10088.7417676775 LBFGS step = 0.000020605 Function value and RMS = -10088.7417676775 0.0000102622 after 30 LBFGS steps Proposed step size: 0.0000410222 New energy: -10088.7417677129 LBFGS step = 0.000041022 Function value and RMS = -10088.7417677129 0.0000179739 after 31 LBFGS steps Proposed step size: 0.0000088456 New energy: -10088.7417676253 LBFGS step = 0.000008846 Function value and RMS = -10088.7417676253 0.0000082814 after 32 LBFGS steps Proposed step size: 0.0000142874 New energy: -10088.7417676486 LBFGS step = 0.000014287 Function value and RMS = -10088.7417676486 0.0000079250 after 33 LBFGS steps Proposed step size: 0.0000184301 New energy: -10088.7417675862 LBFGS step = 0.000018430 Function value and RMS = -10088.7417675862 0.0000091671 after 34 LBFGS steps Proposed step size: 0.0000346346 New energy: -10088.7417676449 LBFGS step = 0.000034635 Function value and RMS = -10088.7417676449 0.0000161682 after 35 LBFGS steps Proposed step size: 0.0000387848 New energy: -10088.7417676486 LBFGS step = 0.000038785 Function value and RMS = -10088.7417676486 0.0000092839 after 36 LBFGS steps Proposed step size: 0.0000085857 New energy: -10088.7417676235 LBFGS step = 0.000008586 Function value and RMS = -10088.7417676235 0.0000073609 after 37 LBFGS steps Proposed step size: 0.0000185159 New energy: -10088.7417676356 LBFGS step = 0.000018516 Function value and RMS = -10088.7417676356 0.0000130464 after 38 LBFGS steps Proposed step size: 0.0000199801 New energy: -10088.7417676002 LBFGS step = 0.000019980 Function value and RMS = -10088.7417676002 0.0000126855 after 39 LBFGS steps Proposed step size: 0.0000145883 New energy: -10088.7417676328 LBFGS step = 0.000014588 Function value and RMS = -10088.7417676328 0.0000101470 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008833413 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000101 Beginning of optimization cycle 202. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.83335 -7.79822 -7.86849 -10088.741771562025 -10088.741771536879 -10088.741767632775 Predicted gradient component = -0.0000125729 Function value and RMS = -7.7982232930 0.0002418406 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0156730625 ,factor on device: 0.0156730625 ,G norm: 0.0156730625 Proposed step size: 0.0015673063 D,D2,D3,E+,E-,E = -7.83987 -7.79822 -7.88152 -10088.741771583445 -10088.741771521978 -10088.741767632775 Predicted gradient component = -0.0000307336 New energy: -7.7982222800 LBFGS step = 0.000024564 Function value and RMS = -7.7982222800 0.0015246384 after 1 LBFGS steps Eigenvalue % change = 0.000012989 Proposed step size: 0.000021089 D,D2,D3,E+,E-,E = -7.82870 -7.79822 -7.85917 -10088.741771576926 -10088.741771517321 -10088.741767632775 Predicted gradient component = -0.0000298023 New energy: -7.7982232962 LBFGS step = 0.000021089 Function value and RMS = -7.7982232962 0.0000313697 after 2 LBFGS steps Eigenvalue % change = 0.000013031 Diagonal inverse Hessian elements = 0.0002123016 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798223 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798223 -0.000000 0.500000 0.008722 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417676095 0.0000101470 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000507764 New energy: -10088.7417676365 LBFGS step = 0.000050776 Function value and RMS = -10088.7417676365 0.0000122782 after 1 LBFGS steps Proposed step size: 0.0000269125 New energy: -10088.7417676244 LBFGS step = 0.000026912 Function value and RMS = -10088.7417676244 0.0000160914 after 2 LBFGS steps Proposed step size: 0.0000024624 New energy: -10088.7417676840 LBFGS step = 0.000002462 Function value and RMS = -10088.7417676840 0.0000103845 after 3 LBFGS steps Proposed step size: 0.0000174456 New energy: -10088.7417676672 LBFGS step = 0.000017446 Function value and RMS = -10088.7417676672 0.0000086412 after 4 LBFGS steps Proposed step size: 0.0000149805 New energy: -10088.7417676393 LBFGS step = 0.000014981 Function value and RMS = -10088.7417676393 0.0000093286 after 5 LBFGS steps Proposed step size: 0.0000545025 New energy: -10088.7417675909 LBFGS step = 0.000054503 Function value and RMS = -10088.7417675909 0.0000238907 after 6 LBFGS steps Proposed step size: 0.0000352360 New energy: -10088.7417676356 LBFGS step = 0.000035236 Function value and RMS = -10088.7417676356 0.0000090348 after 7 LBFGS steps Proposed step size: 0.0000006732 New energy: -10088.7417676132 LBFGS step = 0.000000673 Function value and RMS = -10088.7417676132 0.0000069195 after 8 LBFGS steps Proposed step size: 0.0000115009 New energy: -10088.7417676654 LBFGS step = 0.000011501 Function value and RMS = -10088.7417676654 0.0000092669 after 9 LBFGS steps Proposed step size: 0.0000281093 New energy: -10088.7417676514 LBFGS step = 0.000028109 Function value and RMS = -10088.7417676514 0.0000207975 after 10 LBFGS steps Proposed step size: 0.0000067075 New energy: -10088.7417676784 LBFGS step = 0.000006707 Function value and RMS = -10088.7417676784 0.0000096935 after 11 LBFGS steps Proposed step size: 0.0000170519 New energy: -10088.7417676346 LBFGS step = 0.000017052 Function value and RMS = -10088.7417676346 0.0000069389 after 12 LBFGS steps Proposed step size: 0.0000172398 New energy: -10088.7417676318 LBFGS step = 0.000017240 Function value and RMS = -10088.7417676318 0.0000082994 after 13 LBFGS steps Proposed step size: 0.0000293062 New energy: -10088.7417676281 LBFGS step = 0.000029306 Function value and RMS = -10088.7417676281 0.0000099076 after 14 LBFGS steps Proposed step size: 0.0000605077 New energy: -10088.7417677175 LBFGS step = 0.000060508 Function value and RMS = -10088.7417677175 0.0000373394 after 15 LBFGS steps Proposed step size: 0.0000190690 New energy: -10088.7417676607 LBFGS step = 0.000019069 Function value and RMS = -10088.7417676607 0.0000072591 after 16 LBFGS steps Proposed step size: 0.0000031051 New energy: -10088.7417676412 LBFGS step = 0.000003105 Function value and RMS = -10088.7417676412 0.0000060032 after 17 LBFGS steps Proposed step size: 0.0000064393 New energy: -10088.7417676477 LBFGS step = 0.000006439 Function value and RMS = -10088.7417676477 0.0000080987 after 18 LBFGS steps Proposed step size: 0.0000219274 New energy: -10088.7417676738 LBFGS step = 0.000021927 Function value and RMS = -10088.7417676738 0.0000144056 after 19 LBFGS steps Proposed step size: 0.0000312802 New energy: -10088.7417675946 LBFGS step = 0.000031280 Function value and RMS = -10088.7417675946 0.0000094325 after 20 LBFGS steps Proposed step size: 0.0000251955 New energy: -10088.7417677008 LBFGS step = 0.000025195 Function value and RMS = -10088.7417677008 0.0000073127 after 21 LBFGS steps Proposed step size: 0.0000420637 New energy: -10088.7417676188 LBFGS step = 0.000042064 Function value and RMS = -10088.7417676188 0.0000131239 after 22 LBFGS steps Proposed step size: 0.0000171978 New energy: -10088.7417675396 LBFGS step = 0.000017198 Function value and RMS = -10088.7417675396 0.0000114376 after 23 LBFGS steps Proposed step size: 0.0000058909 New energy: -10088.7417676598 LBFGS step = 0.000005891 Function value and RMS = -10088.7417676598 0.0000097029 after 24 LBFGS steps Proposed step size: 0.0000236747 New energy: -10088.7417676430 LBFGS step = 0.000023675 Function value and RMS = -10088.7417676430 0.0000150121 after 25 LBFGS steps Proposed step size: 0.0000171182 New energy: -10088.7417675629 LBFGS step = 0.000017118 Function value and RMS = -10088.7417675629 0.0000120942 after 26 LBFGS steps Proposed step size: 0.0000072345 New energy: -10088.7417676924 LBFGS step = 0.000007234 Function value and RMS = -10088.7417676924 0.0000092741 after 27 LBFGS steps Proposed step size: 0.0000458595 New energy: -10088.7417676533 LBFGS step = 0.000045859 Function value and RMS = -10088.7417676533 0.0000094212 after 28 LBFGS steps Proposed step size: 0.0000249070 New energy: -10088.7417676542 LBFGS step = 0.000024907 Function value and RMS = -10088.7417676542 0.0000154158 after 29 LBFGS steps Proposed step size: 0.0000082374 New energy: -10088.7417676207 LBFGS step = 0.000008237 Function value and RMS = -10088.7417676207 0.0000100824 after 30 LBFGS steps Proposed step size: 0.0000276398 New energy: -10088.7417676458 LBFGS step = 0.000027640 Function value and RMS = -10088.7417676458 0.0000078487 after 31 LBFGS steps Proposed step size: 0.0000144877 New energy: -10088.7417676952 LBFGS step = 0.000014488 Function value and RMS = -10088.7417676952 0.0000084031 after 32 LBFGS steps Proposed step size: 0.0000602354 New energy: -10088.7417676467 LBFGS step = 0.000060235 Function value and RMS = -10088.7417676467 0.0000314965 after 33 LBFGS steps Proposed step size: 0.0000020954 New energy: -10088.7417676114 LBFGS step = 0.000002095 Function value and RMS = -10088.7417676114 0.0000081821 after 34 LBFGS steps Proposed step size: 0.0000005036 New energy: -10088.7417676598 LBFGS step = 0.000000504 Function value and RMS = -10088.7417676598 0.0000059360 after 35 LBFGS steps Proposed step size: 0.0000144344 New energy: -10088.7417676179 LBFGS step = 0.000014434 Function value and RMS = -10088.7417676179 0.0000077356 after 36 LBFGS steps Proposed step size: 0.0000203776 New energy: -10088.7417676374 LBFGS step = 0.000020378 Function value and RMS = -10088.7417676374 0.0000115175 after 37 LBFGS steps Proposed step size: 0.0000439134 New energy: -10088.7417677203 LBFGS step = 0.000043913 Function value and RMS = -10088.7417677203 0.0000102892 after 38 LBFGS steps Proposed step size: 0.0000160920 New energy: -10088.7417675639 LBFGS step = 0.000016092 Function value and RMS = -10088.7417675639 0.0000070575 after 39 LBFGS steps Proposed step size: 0.0000162796 New energy: -10088.7417677371 LBFGS step = 0.000016280 Function value and RMS = -10088.7417677371 0.0000086196 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0010279178 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000086 Beginning of optimization cycle 203. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.67503 -7.79825 -7.55181 -10088.741771542467 -10088.741771606728 -10088.741767737083 Predicted gradient component = 0.0000321306 Function value and RMS = -7.7982500322 0.0000463917 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0030065256 ,factor on device: 0.0030065256 ,G norm: 0.0030065256 Proposed step size: 0.0003006526 D,D2,D3,E+,E-,E = -7.63498 -7.79825 -7.47171 -10088.741771532223 -10088.741771576926 -10088.741767737083 Predicted gradient component = 0.0000223517 New energy: -7.7982500432 LBFGS step = 0.000000904 Function value and RMS = -7.7982500432 0.0000316805 after 1 LBFGS steps Eigenvalue % change = 0.000000141 Diagonal inverse Hessian elements = 0.0002258563 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798250 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798250 0.000000 0.500000 0.030919 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677138 0.0000086196 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000188714 New energy: -10088.7417676114 LBFGS step = 0.000018871 Function value and RMS = -10088.7417676114 0.0000118008 after 1 LBFGS steps Proposed step size: 0.0000272993 New energy: -10088.7417676179 LBFGS step = 0.000027299 Function value and RMS = -10088.7417676179 0.0000088286 after 2 LBFGS steps Proposed step size: 0.0000252542 New energy: -10088.7417676076 LBFGS step = 0.000025254 Function value and RMS = -10088.7417676076 0.0000106123 after 3 LBFGS steps Proposed step size: 0.0000185907 New energy: -10088.7417676877 LBFGS step = 0.000018591 Function value and RMS = -10088.7417676877 0.0000086814 after 4 LBFGS steps Proposed step size: 0.0000135072 New energy: -10088.7417675927 LBFGS step = 0.000013507 Function value and RMS = -10088.7417675927 0.0000086161 after 5 LBFGS steps Proposed step size: 0.0000309313 New energy: -10088.7417675974 LBFGS step = 0.000030931 Function value and RMS = -10088.7417675974 0.0000154205 after 6 LBFGS steps Proposed step size: 0.0000206213 New energy: -10088.7417676272 LBFGS step = 0.000020621 Function value and RMS = -10088.7417676272 0.0000094744 after 7 LBFGS steps Proposed step size: 0.0000089206 New energy: -10088.7417676700 LBFGS step = 0.000008921 Function value and RMS = -10088.7417676700 0.0000080644 after 8 LBFGS steps Proposed step size: 0.0000210409 New energy: -10088.7417676980 LBFGS step = 0.000021041 Function value and RMS = -10088.7417676980 0.0000093017 after 9 LBFGS steps Proposed step size: 0.0000311748 New energy: -10088.7417676542 LBFGS step = 0.000031175 Function value and RMS = -10088.7417676542 0.0000206365 after 10 LBFGS steps Proposed step size: 0.0000044042 New energy: -10088.7417676598 LBFGS step = 0.000004404 Function value and RMS = -10088.7417676598 0.0000090488 after 11 LBFGS steps Proposed step size: 0.0000093099 New energy: -10088.7417676821 LBFGS step = 0.000009310 Function value and RMS = -10088.7417676821 0.0000067059 after 12 LBFGS steps Proposed step size: 0.0000140039 New energy: -10088.7417675536 LBFGS step = 0.000014004 Function value and RMS = -10088.7417675536 0.0000083101 after 13 LBFGS steps Proposed step size: 0.0000289309 New energy: -10088.7417676095 LBFGS step = 0.000028931 Function value and RMS = -10088.7417676095 0.0000101692 after 14 LBFGS steps Proposed step size: 0.0000560722 New energy: -10088.7417675834 LBFGS step = 0.000056072 Function value and RMS = -10088.7417675834 0.0000405352 after 15 LBFGS steps Proposed step size: 0.0000149906 New energy: -10088.7417675881 LBFGS step = 0.000014991 Function value and RMS = -10088.7417675881 0.0000071336 after 16 LBFGS steps Proposed step size: 0.0000003638 New energy: -10088.7417676430 LBFGS step = 0.000000364 Function value and RMS = -10088.7417676430 0.0000057636 after 17 LBFGS steps Proposed step size: 0.0000115359 New energy: -10088.7417676486 LBFGS step = 0.000011536 Function value and RMS = -10088.7417676486 0.0000077353 after 18 LBFGS steps Proposed step size: 0.0000203882 New energy: -10088.7417676896 LBFGS step = 0.000020388 Function value and RMS = -10088.7417676896 0.0000096093 after 19 LBFGS steps Proposed step size: 0.0000608785 New energy: -10088.7417676672 LBFGS step = 0.000060879 Function value and RMS = -10088.7417676672 0.0000311787 after 20 LBFGS steps Proposed step size: 0.0000074444 New energy: -10088.7417677203 LBFGS step = 0.000007444 Function value and RMS = -10088.7417677203 0.0000072322 after 21 LBFGS steps Proposed step size: 0.0000029249 New energy: -10088.7417676440 LBFGS step = 0.000002925 Function value and RMS = -10088.7417676440 0.0000059838 after 22 LBFGS steps Proposed step size: 0.0000158862 New energy: -10088.7417676458 LBFGS step = 0.000015886 Function value and RMS = -10088.7417676458 0.0000079556 after 23 LBFGS steps Proposed step size: 0.0000241434 New energy: -10088.7417676561 LBFGS step = 0.000024143 Function value and RMS = -10088.7417676561 0.0000127934 after 24 LBFGS steps Proposed step size: 0.0000399175 New energy: -10088.7417676589 LBFGS step = 0.000039918 Function value and RMS = -10088.7417676589 0.0000101132 after 25 LBFGS steps Proposed step size: 0.0000139247 New energy: -10088.7417676942 LBFGS step = 0.000013925 Function value and RMS = -10088.7417676942 0.0000070673 after 26 LBFGS steps Proposed step size: 0.0000150154 New energy: -10088.7417676980 LBFGS step = 0.000015015 Function value and RMS = -10088.7417676980 0.0000095024 after 27 LBFGS steps Proposed step size: 0.0000143939 New energy: -10088.7417676449 LBFGS step = 0.000014394 Function value and RMS = -10088.7417676449 0.0000111618 after 28 LBFGS steps Proposed step size: 0.0000190113 New energy: -10088.7417677185 LBFGS step = 0.000019011 Function value and RMS = -10088.7417677185 0.0000095269 after 29 LBFGS steps Proposed step size: 0.0000494606 New energy: -10088.7417675648 LBFGS step = 0.000049461 Function value and RMS = -10088.7417675648 0.0000238364 after 30 LBFGS steps Proposed step size: 0.0000050567 New energy: -10088.7417676728 LBFGS step = 0.000005057 Function value and RMS = -10088.7417676728 0.0000078666 after 31 LBFGS steps Proposed step size: 0.0000009391 New energy: -10088.7417676561 LBFGS step = 0.000000939 Function value and RMS = -10088.7417676561 0.0000065316 after 32 LBFGS steps Proposed step size: 0.0000195757 New energy: -10088.7417676719 LBFGS step = 0.000019576 Function value and RMS = -10088.7417676719 0.0000082245 after 33 LBFGS steps Proposed step size: 0.0000264946 New energy: -10088.7417676635 LBFGS step = 0.000026495 Function value and RMS = -10088.7417676635 0.0000162684 after 34 LBFGS steps Proposed step size: 0.0000125984 New energy: -10088.7417676384 LBFGS step = 0.000012598 Function value and RMS = -10088.7417676384 0.0000084432 after 35 LBFGS steps Proposed step size: 0.0000183504 New energy: -10088.7417676384 LBFGS step = 0.000018350 Function value and RMS = -10088.7417676384 0.0000063382 after 36 LBFGS steps Proposed step size: 0.0000160438 New energy: -10088.7417676710 LBFGS step = 0.000016044 Function value and RMS = -10088.7417676710 0.0000077810 after 37 LBFGS steps Proposed step size: 0.0000257779 New energy: -10088.7417676747 LBFGS step = 0.000025778 Function value and RMS = -10088.7417676747 0.0000123572 after 38 LBFGS steps Proposed step size: 0.0000299291 New energy: -10088.7417675992 LBFGS step = 0.000029929 Function value and RMS = -10088.7417675992 0.0000094086 after 39 LBFGS steps Proposed step size: 0.0000023693 New energy: -10088.7417676365 LBFGS step = 0.000002369 Function value and RMS = -10088.7417676365 0.0000063250 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006238024 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000063 Beginning of optimization cycle 204. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82311 -7.79825 -7.84797 -10088.741771554574 -10088.741771541536 -10088.741767636500 Predicted gradient component = -0.0000065193 Function value and RMS = -7.7982528118 0.0000632424 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0040985730 ,factor on device: 0.0040985730 ,G norm: 0.0040985730 Proposed step size: 0.0004098573 D,D2,D3,E+,E-,E = -7.82963 -7.79825 -7.86100 -10088.741771558300 -10088.741771544330 -10088.741767636500 Predicted gradient component = -0.0000069849 New energy: -7.7982528106 LBFGS step = 0.000001680 Function value and RMS = -7.7982528106 0.0000556877 after 1 LBFGS steps Eigenvalue % change = 0.000000016 Diagonal inverse Hessian elements = 0.0002218280 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798253 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798253 0.000000 0.500000 0.000947 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417676272 0.0000063250 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000083149 New energy: -10088.7417676449 LBFGS step = 0.000008315 Function value and RMS = -10088.7417676449 0.0000088603 after 1 LBFGS steps Proposed step size: 0.0000178632 New energy: -10088.7417676859 LBFGS step = 0.000017863 Function value and RMS = -10088.7417676859 0.0000136004 after 2 LBFGS steps Proposed step size: 0.0000150401 New energy: -10088.7417676235 LBFGS step = 0.000015040 Function value and RMS = -10088.7417676235 0.0000092756 after 3 LBFGS steps Proposed step size: 0.0000395662 New energy: -10088.7417676635 LBFGS step = 0.000039566 Function value and RMS = -10088.7417676635 0.0000073943 after 4 LBFGS steps Proposed step size: 0.0000182864 New energy: -10088.7417676859 LBFGS step = 0.000018286 Function value and RMS = -10088.7417676859 0.0000102284 after 5 LBFGS steps Proposed step size: 0.0000167818 New energy: -10088.7417676887 LBFGS step = 0.000016782 Function value and RMS = -10088.7417676887 0.0000087815 after 6 LBFGS steps Proposed step size: 0.0000338113 New energy: -10088.7417676216 LBFGS step = 0.000033811 Function value and RMS = -10088.7417676216 0.0000168062 after 7 LBFGS steps Proposed step size: 0.0000154687 New energy: -10088.7417676840 LBFGS step = 0.000015469 Function value and RMS = -10088.7417676840 0.0000082528 after 8 LBFGS steps Proposed step size: 0.0000032286 New energy: -10088.7417676663 LBFGS step = 0.000003229 Function value and RMS = -10088.7417676663 0.0000067542 after 9 LBFGS steps Proposed step size: 0.0000111924 New energy: -10088.7417675899 LBFGS step = 0.000011192 Function value and RMS = -10088.7417675899 0.0000102846 after 10 LBFGS steps Proposed step size: 0.0000343251 New energy: -10088.7417676570 LBFGS step = 0.000034325 Function value and RMS = -10088.7417676570 0.0000167688 after 11 LBFGS steps Proposed step size: 0.0000062376 New energy: -10088.7417676458 LBFGS step = 0.000006238 Function value and RMS = -10088.7417676458 0.0000074732 after 12 LBFGS steps Proposed step size: 0.0000180406 New energy: -10088.7417676821 LBFGS step = 0.000018041 Function value and RMS = -10088.7417676821 0.0000061769 after 13 LBFGS steps Proposed step size: 0.0000211564 New energy: -10088.7417676682 LBFGS step = 0.000021156 Function value and RMS = -10088.7417676682 0.0000078866 after 14 LBFGS steps Proposed step size: 0.0000326423 New energy: -10088.7417676849 LBFGS step = 0.000032642 Function value and RMS = -10088.7417676849 0.0000141757 after 15 LBFGS steps Proposed step size: 0.0000379846 New energy: -10088.7417676970 LBFGS step = 0.000037985 Function value and RMS = -10088.7417676970 0.0000095038 after 16 LBFGS steps Proposed step size: 0.0000047243 New energy: -10088.7417676961 LBFGS step = 0.000004724 Function value and RMS = -10088.7417676961 0.0000061106 after 17 LBFGS steps Proposed step size: 0.0000042039 New energy: -10088.7417676346 LBFGS step = 0.000004204 Function value and RMS = -10088.7417676346 0.0000083761 after 18 LBFGS steps Proposed step size: 0.0000137080 New energy: -10088.7417677054 LBFGS step = 0.000013708 Function value and RMS = -10088.7417677054 0.0000122342 after 19 LBFGS steps Proposed step size: 0.0000198012 New energy: -10088.7417676970 LBFGS step = 0.000019801 Function value and RMS = -10088.7417676970 0.0000093010 after 20 LBFGS steps Proposed step size: 0.0000494201 New energy: -10088.7417676514 LBFGS step = 0.000049420 Function value and RMS = -10088.7417676514 0.0000104006 after 21 LBFGS steps Proposed step size: 0.0000366274 New energy: -10088.7417676384 LBFGS step = 0.000036627 Function value and RMS = -10088.7417676384 0.0000134155 after 22 LBFGS steps Proposed step size: 0.0000034543 New energy: -10088.7417676598 LBFGS step = 0.000003454 Function value and RMS = -10088.7417676598 0.0000079229 after 23 LBFGS steps Proposed step size: 0.0000015401 New energy: -10088.7417676672 LBFGS step = 0.000001540 Function value and RMS = -10088.7417676672 0.0000068028 after 24 LBFGS steps Proposed step size: 0.0000091090 New energy: -10088.7417677017 LBFGS step = 0.000009109 Function value and RMS = -10088.7417677017 0.0000077184 after 25 LBFGS steps Proposed step size: 0.0000277360 New energy: -10088.7417676970 LBFGS step = 0.000027736 Function value and RMS = -10088.7417676970 0.0000145600 after 26 LBFGS steps Proposed step size: 0.0000341912 New energy: -10088.7417676924 LBFGS step = 0.000034191 Function value and RMS = -10088.7417676924 0.0000075890 after 27 LBFGS steps Proposed step size: 0.0000084719 New energy: -10088.7417676607 LBFGS step = 0.000008472 Function value and RMS = -10088.7417676607 0.0000057207 after 28 LBFGS steps Proposed step size: 0.0000189916 New energy: -10088.7417676607 LBFGS step = 0.000018992 Function value and RMS = -10088.7417676607 0.0000090286 after 29 LBFGS steps Proposed step size: 0.0000187232 New energy: -10088.7417676812 LBFGS step = 0.000018723 Function value and RMS = -10088.7417676812 0.0000117567 after 30 LBFGS steps Proposed step size: 0.0000059810 New energy: -10088.7417677110 LBFGS step = 0.000005981 Function value and RMS = -10088.7417677110 0.0000080508 after 31 LBFGS steps Proposed step size: 0.0000227793 New energy: -10088.7417676961 LBFGS step = 0.000022779 Function value and RMS = -10088.7417676961 0.0000072688 after 32 LBFGS steps Proposed step size: 0.0000133876 New energy: -10088.7417676430 LBFGS step = 0.000013388 Function value and RMS = -10088.7417676430 0.0000094898 after 33 LBFGS steps Proposed step size: 0.0000193104 New energy: -10088.7417677240 LBFGS step = 0.000019310 Function value and RMS = -10088.7417677240 0.0000086768 after 34 LBFGS steps Proposed step size: 0.0000500840 New energy: -10088.7417676840 LBFGS step = 0.000050084 Function value and RMS = -10088.7417676840 0.0000219236 after 35 LBFGS steps Proposed step size: 0.0000056675 New energy: -10088.7417676663 LBFGS step = 0.000005668 Function value and RMS = -10088.7417676663 0.0000067332 after 36 LBFGS steps Proposed step size: 0.0000033919 New energy: -10088.7417676803 LBFGS step = 0.000003392 Function value and RMS = -10088.7417676803 0.0000056322 after 37 LBFGS steps Proposed step size: 0.0000090879 New energy: -10088.7417676616 LBFGS step = 0.000009088 Function value and RMS = -10088.7417676616 0.0000079994 after 38 LBFGS steps Proposed step size: 0.0000248730 New energy: -10088.7417676849 LBFGS step = 0.000024873 Function value and RMS = -10088.7417676849 0.0000193970 after 39 LBFGS steps Proposed step size: 0.0000055829 New energy: -10088.7417676859 LBFGS step = 0.000005583 Function value and RMS = -10088.7417676859 0.0000076441 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003081057 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000076 Beginning of optimization cycle 205. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78772 -7.79826 -7.77718 -10088.741771581583 -10088.741771577857 -10088.741767685860 Predicted gradient component = -0.0000018626 Function value and RMS = -7.7982631564 0.0001347211 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0087309247 ,factor on device: 0.0087309247 ,G norm: 0.0087309247 Proposed step size: 0.0008730925 D,D2,D3,E+,E-,E = -7.77654 -7.79826 -7.75482 -10088.741771579720 -10088.741771568544 -10088.741767685860 Predicted gradient component = -0.0000055879 New energy: -7.7982630967 LBFGS step = 0.000007623 Function value and RMS = -7.7982630967 0.0003956979 after 1 LBFGS steps Eigenvalue % change = 0.000000766 Proposed step size: 0.000005517 D,D2,D3,E+,E-,E = -7.80821 -7.79826 -7.81815 -10088.741771590896 -10088.741771589033 -10088.741767685860 Predicted gradient component = -0.0000009313 New energy: -7.7982631498 LBFGS step = 0.000005517 Function value and RMS = -7.7982631498 0.0000290326 after 2 LBFGS steps Eigenvalue % change = 0.000000681 Diagonal inverse Hessian elements = 0.0002161179 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798263 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798263 0.000000 0.500000 0.001470 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417676775 0.0000076441 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000131400 New energy: -10088.7417676589 LBFGS step = 0.000013140 Function value and RMS = -10088.7417676589 0.0000053696 after 1 LBFGS steps Proposed step size: 0.0000180875 New energy: -10088.7417676682 LBFGS step = 0.000018087 Function value and RMS = -10088.7417676682 0.0000071431 after 2 LBFGS steps Proposed step size: 0.0000212426 New energy: -10088.7417676756 LBFGS step = 0.000021243 Function value and RMS = -10088.7417676756 0.0000080269 after 3 LBFGS steps Proposed step size: 0.0000352984 New energy: -10088.7417676290 LBFGS step = 0.000035298 Function value and RMS = -10088.7417676290 0.0000347610 after 4 LBFGS steps Proposed step size: 0.0000024027 New energy: -10088.7417676635 LBFGS step = 0.000002403 Function value and RMS = -10088.7417676635 0.0000071996 after 5 LBFGS steps Proposed step size: 0.0000019132 New energy: -10088.7417677073 LBFGS step = 0.000001913 Function value and RMS = -10088.7417677073 0.0000048806 after 6 LBFGS steps Proposed step size: 0.0000056928 New energy: -10088.7417677436 LBFGS step = 0.000005693 Function value and RMS = -10088.7417677436 0.0000061493 after 7 LBFGS steps Proposed step size: 0.0000144826 New energy: -10088.7417676989 LBFGS step = 0.000014483 Function value and RMS = -10088.7417676989 0.0000073004 after 8 LBFGS steps Proposed step size: 0.0000455206 New energy: -10088.7417676663 LBFGS step = 0.000045521 Function value and RMS = -10088.7417676663 0.0000302444 after 9 LBFGS steps Proposed step size: 0.0000054977 New energy: -10088.7417677063 LBFGS step = 0.000005498 Function value and RMS = -10088.7417677063 0.0000057766 after 10 LBFGS steps Proposed step size: 0.0000030286 New energy: -10088.7417677445 LBFGS step = 0.000003029 Function value and RMS = -10088.7417677445 0.0000049291 after 11 LBFGS steps Proposed step size: 0.0000166702 New energy: -10088.7417676393 LBFGS step = 0.000016670 Function value and RMS = -10088.7417676393 0.0000067655 after 12 LBFGS steps Proposed step size: 0.0000238728 New energy: -10088.7417676672 LBFGS step = 0.000023873 Function value and RMS = -10088.7417676672 0.0000166949 after 13 LBFGS steps Proposed step size: 0.0000121202 New energy: -10088.7417677492 LBFGS step = 0.000012120 Function value and RMS = -10088.7417677492 0.0000075880 after 14 LBFGS steps Proposed step size: 0.0000118673 New energy: -10088.7417676449 LBFGS step = 0.000011867 Function value and RMS = -10088.7417676449 0.0000057299 after 15 LBFGS steps Proposed step size: 0.0000134400 New energy: -10088.7417676877 LBFGS step = 0.000013440 Function value and RMS = -10088.7417676877 0.0000068849 after 16 LBFGS steps Proposed step size: 0.0000264252 New energy: -10088.7417676589 LBFGS step = 0.000026425 Function value and RMS = -10088.7417676589 0.0000119228 after 17 LBFGS steps Proposed step size: 0.0000272351 New energy: -10088.7417676719 LBFGS step = 0.000027235 Function value and RMS = -10088.7417676719 0.0000078292 after 18 LBFGS steps Proposed step size: 0.0000067249 New energy: -10088.7417676700 LBFGS step = 0.000006725 Function value and RMS = -10088.7417676700 0.0000056970 after 19 LBFGS steps Proposed step size: 0.0000144656 New energy: -10088.7417676970 LBFGS step = 0.000014466 Function value and RMS = -10088.7417676970 0.0000092187 after 20 LBFGS steps Proposed step size: 0.0000175571 New energy: -10088.7417676365 LBFGS step = 0.000017557 Function value and RMS = -10088.7417676365 0.0000118242 after 21 LBFGS steps Proposed step size: 0.0000073989 New energy: -10088.7417676840 LBFGS step = 0.000007399 Function value and RMS = -10088.7417676840 0.0000076401 after 22 LBFGS steps Proposed step size: 0.0000271291 New energy: -10088.7417676747 LBFGS step = 0.000027129 Function value and RMS = -10088.7417676747 0.0000063350 after 23 LBFGS steps Proposed step size: 0.0000121365 New energy: -10088.7417677352 LBFGS step = 0.000012136 Function value and RMS = -10088.7417677352 0.0000072920 after 24 LBFGS steps Proposed step size: 0.0000398734 New energy: -10088.7417676738 LBFGS step = 0.000039873 Function value and RMS = -10088.7417676738 0.0000102855 after 25 LBFGS steps Proposed step size: 0.0000085904 New energy: -10088.7417676942 LBFGS step = 0.000008590 Function value and RMS = -10088.7417676942 0.0000098729 after 26 LBFGS steps Proposed step size: 0.0000016879 New energy: -10088.7417677063 LBFGS step = 0.000001688 Function value and RMS = -10088.7417677063 0.0000074002 after 27 LBFGS steps Proposed step size: 0.0000061280 New energy: -10088.7417676924 LBFGS step = 0.000006128 Function value and RMS = -10088.7417676924 0.0000068333 after 28 LBFGS steps Proposed step size: 0.0000180490 New energy: -10088.7417676598 LBFGS step = 0.000018049 Function value and RMS = -10088.7417676598 0.0000099203 after 29 LBFGS steps Proposed step size: 0.0000166229 New energy: -10088.7417676784 LBFGS step = 0.000016623 Function value and RMS = -10088.7417676784 0.0000073719 after 30 LBFGS steps Proposed step size: 0.0000304682 New energy: -10088.7417676570 LBFGS step = 0.000030468 Function value and RMS = -10088.7417676570 0.0000084500 after 31 LBFGS steps Proposed step size: 0.0000147488 New energy: -10088.7417676682 LBFGS step = 0.000014749 Function value and RMS = -10088.7417676682 0.0000076899 after 32 LBFGS steps Proposed step size: 0.0000061346 New energy: -10088.7417677669 LBFGS step = 0.000006135 Function value and RMS = -10088.7417677669 0.0000072214 after 33 LBFGS steps Proposed step size: 0.0000198890 New energy: -10088.7417676654 LBFGS step = 0.000019889 Function value and RMS = -10088.7417676654 0.0000144847 after 34 LBFGS steps Proposed step size: 0.0000115847 New energy: -10088.7417676831 LBFGS step = 0.000011585 Function value and RMS = -10088.7417676831 0.0000084914 after 35 LBFGS steps Proposed step size: 0.0000025051 New energy: -10088.7417676542 LBFGS step = 0.000002505 Function value and RMS = -10088.7417676542 0.0000061222 after 36 LBFGS steps Proposed step size: 0.0000193100 New energy: -10088.7417676644 LBFGS step = 0.000019310 Function value and RMS = -10088.7417676644 0.0000059561 after 37 LBFGS steps Proposed step size: 0.0000233932 New energy: -10088.7417676905 LBFGS step = 0.000023393 Function value and RMS = -10088.7417676905 0.0000131611 after 38 LBFGS steps Proposed step size: 0.0000115431 New energy: -10088.7417676700 LBFGS step = 0.000011543 Function value and RMS = -10088.7417676700 0.0000079156 after 39 LBFGS steps Proposed step size: 0.0000211041 New energy: -10088.7417676644 LBFGS step = 0.000021104 Function value and RMS = -10088.7417676644 0.0000058025 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007375437 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000058 Beginning of optimization cycle 206. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80914 -7.79829 -7.81999 -10088.741771594621 -10088.741771543398 -10088.741767664440 Predicted gradient component = -0.0000256114 Function value and RMS = -7.7982873736 0.0000760179 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0049265242 ,factor on device: 0.0049265242 ,G norm: 0.0049265242 Proposed step size: 0.0004926524 D,D2,D3,E+,E-,E = -7.81380 -7.79829 -7.82931 -10088.741771603003 -10088.741771539673 -10088.741767664440 Predicted gradient component = -0.0000316650 New energy: -7.7982873845 LBFGS step = 0.000002427 Function value and RMS = -7.7982873845 0.0000910720 after 1 LBFGS steps Eigenvalue % change = 0.000000140 Diagonal inverse Hessian elements = 0.0002205018 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798287 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798287 0.000000 0.500000 0.009074 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417676542 0.0000058025 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000102478 New energy: -10088.7417676812 LBFGS step = 0.000010248 Function value and RMS = -10088.7417676812 0.0000068480 after 1 LBFGS steps Proposed step size: 0.0000302410 New energy: -10088.7417676514 LBFGS step = 0.000030241 Function value and RMS = -10088.7417676514 0.0000176639 after 2 LBFGS steps Proposed step size: 0.0000021181 New energy: -10088.7417676859 LBFGS step = 0.000002118 Function value and RMS = -10088.7417676859 0.0000065705 after 3 LBFGS steps Proposed step size: 0.0000020115 New energy: -10088.7417676887 LBFGS step = 0.000002012 Function value and RMS = -10088.7417676887 0.0000058228 after 4 LBFGS steps Proposed step size: 0.0000118968 New energy: -10088.7417676952 LBFGS step = 0.000011897 Function value and RMS = -10088.7417676952 0.0000071165 after 5 LBFGS steps Proposed step size: 0.0000244495 New energy: -10088.7417676505 LBFGS step = 0.000024449 Function value and RMS = -10088.7417676505 0.0000145915 after 6 LBFGS steps Proposed step size: 0.0000190557 New energy: -10088.7417677036 LBFGS step = 0.000019056 Function value and RMS = -10088.7417677036 0.0000069022 after 7 LBFGS steps Proposed step size: 0.0000131656 New energy: -10088.7417676961 LBFGS step = 0.000013166 Function value and RMS = -10088.7417676961 0.0000052678 after 8 LBFGS steps Proposed step size: 0.0000140965 New energy: -10088.7417676393 LBFGS step = 0.000014096 Function value and RMS = -10088.7417676393 0.0000068184 after 9 LBFGS steps Proposed step size: 0.0000235155 New energy: -10088.7417676430 LBFGS step = 0.000023515 Function value and RMS = -10088.7417676430 0.0000129820 after 10 LBFGS steps Proposed step size: 0.0000089736 New energy: -10088.7417677147 LBFGS step = 0.000008974 Function value and RMS = -10088.7417677147 0.0000071418 after 11 LBFGS steps Proposed step size: 0.0000084355 New energy: -10088.7417676626 LBFGS step = 0.000008435 Function value and RMS = -10088.7417676626 0.0000057503 after 12 LBFGS steps Proposed step size: 0.0000108312 New energy: -10088.7417677119 LBFGS step = 0.000010831 Function value and RMS = -10088.7417677119 0.0000071579 after 13 LBFGS steps Proposed step size: 0.0000241829 New energy: -10088.7417676933 LBFGS step = 0.000024183 Function value and RMS = -10088.7417676933 0.0000124003 after 14 LBFGS steps Proposed step size: 0.0000110796 New energy: -10088.7417676607 LBFGS step = 0.000011080 Function value and RMS = -10088.7417676607 0.0000062977 after 15 LBFGS steps Proposed step size: 0.0000108048 New energy: -10088.7417676849 LBFGS step = 0.000010805 Function value and RMS = -10088.7417676849 0.0000055635 after 16 LBFGS steps Proposed step size: 0.0000112556 New energy: -10088.7417677175 LBFGS step = 0.000011256 Function value and RMS = -10088.7417677175 0.0000065883 after 17 LBFGS steps Proposed step size: 0.0000243547 New energy: -10088.7417677073 LBFGS step = 0.000024355 Function value and RMS = -10088.7417677073 0.0000146850 after 18 LBFGS steps Proposed step size: 0.0000064324 New energy: -10088.7417676914 LBFGS step = 0.000006432 Function value and RMS = -10088.7417676914 0.0000064105 after 19 LBFGS steps Proposed step size: 0.0000042951 New energy: -10088.7417676421 LBFGS step = 0.000004295 Function value and RMS = -10088.7417676421 0.0000054030 after 20 LBFGS steps Proposed step size: 0.0000081050 New energy: -10088.7417676123 LBFGS step = 0.000008105 Function value and RMS = -10088.7417676123 0.0000064098 after 21 LBFGS steps Proposed step size: 0.0000176760 New energy: -10088.7417677185 LBFGS step = 0.000017676 Function value and RMS = -10088.7417677185 0.0000104765 after 22 LBFGS steps Proposed step size: 0.0000240241 New energy: -10088.7417677017 LBFGS step = 0.000024024 Function value and RMS = -10088.7417677017 0.0000075870 after 23 LBFGS steps Proposed step size: 0.0000063914 New energy: -10088.7417677427 LBFGS step = 0.000006391 Function value and RMS = -10088.7417677427 0.0000052287 after 24 LBFGS steps Proposed step size: 0.0000105304 New energy: -10088.7417677157 LBFGS step = 0.000010530 Function value and RMS = -10088.7417677157 0.0000071810 after 25 LBFGS steps Proposed step size: 0.0000119597 New energy: -10088.7417677091 LBFGS step = 0.000011960 Function value and RMS = -10088.7417677091 0.0000091397 after 26 LBFGS steps Proposed step size: 0.0000117849 New energy: -10088.7417676765 LBFGS step = 0.000011785 Function value and RMS = -10088.7417676765 0.0000074926 after 27 LBFGS steps Proposed step size: 0.0000300441 New energy: -10088.7417676700 LBFGS step = 0.000030044 Function value and RMS = -10088.7417676700 0.0000146160 after 28 LBFGS steps Proposed step size: 0.0000049215 New energy: -10088.7417676654 LBFGS step = 0.000004921 Function value and RMS = -10088.7417676654 0.0000068385 after 29 LBFGS steps Proposed step size: 0.0000011328 New energy: -10088.7417676784 LBFGS step = 0.000001133 Function value and RMS = -10088.7417676784 0.0000062413 after 30 LBFGS steps Proposed step size: 0.0000176552 New energy: -10088.7417677287 LBFGS step = 0.000017655 Function value and RMS = -10088.7417677287 0.0000083306 after 31 LBFGS steps Proposed step size: 0.0000242671 New energy: -10088.7417677389 LBFGS step = 0.000024267 Function value and RMS = -10088.7417677389 0.0000204729 after 32 LBFGS steps Proposed step size: 0.0000014900 New energy: -10088.7417676644 LBFGS step = 0.000001490 Function value and RMS = -10088.7417676644 0.0000073212 after 33 LBFGS steps Proposed step size: 0.0000067970 New energy: -10088.7417677017 LBFGS step = 0.000006797 Function value and RMS = -10088.7417677017 0.0000049840 after 34 LBFGS steps Proposed step size: 0.0000167215 New energy: -10088.7417676887 LBFGS step = 0.000016721 Function value and RMS = -10088.7417676887 0.0000068509 after 35 LBFGS steps Proposed step size: 0.0000162045 New energy: -10088.7417676859 LBFGS step = 0.000016204 Function value and RMS = -10088.7417676859 0.0000074877 after 36 LBFGS steps Proposed step size: 0.0000339594 New energy: -10088.7417676467 LBFGS step = 0.000033959 Function value and RMS = -10088.7417676467 0.0000228124 after 37 LBFGS steps Proposed step size: 0.0000069714 New energy: -10088.7417676477 LBFGS step = 0.000006971 Function value and RMS = -10088.7417676477 0.0000067576 after 38 LBFGS steps Proposed step size: 0.0000006939 New energy: -10088.7417677045 LBFGS step = 0.000000694 Function value and RMS = -10088.7417677045 0.0000045527 after 39 LBFGS steps Proposed step size: 0.0000061689 New energy: -10088.7417676570 LBFGS step = 0.000006169 Function value and RMS = -10088.7417676570 0.0000060160 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0017044787 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000060 Beginning of optimization cycle 207. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.85105 -7.79828 -7.90382 -10088.741771587171 -10088.741771577857 -10088.741767656989 Predicted gradient component = -0.0000046566 Function value and RMS = -7.7982818699 0.0001090931 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0070700404 ,factor on device: 0.0070700404 ,G norm: 0.0070700404 Proposed step size: 0.0007070040 D,D2,D3,E+,E-,E = -7.86968 -7.79828 -7.94107 -10088.741771587171 -10088.741771596484 -10088.741767656989 Predicted gradient component = 0.0000046566 New energy: -7.7982818806 LBFGS step = 0.000004999 Function value and RMS = -7.7982818806 0.0002431730 after 1 LBFGS steps Eigenvalue % change = 0.000000137 Diagonal inverse Hessian elements = 0.0002135675 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798282 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798282 -0.000000 0.500000 0.001880 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417676561 0.0000060160 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000125653 New energy: -10088.7417676793 LBFGS step = 0.000012565 Function value and RMS = -10088.7417676793 0.0000082900 after 1 LBFGS steps Proposed step size: 0.0000373036 New energy: -10088.7417676887 LBFGS step = 0.000037304 Function value and RMS = -10088.7417676887 0.0000129603 after 2 LBFGS steps Proposed step size: 0.0000059039 New energy: -10088.7417676887 LBFGS step = 0.000005904 Function value and RMS = -10088.7417676887 0.0000056730 after 3 LBFGS steps Proposed step size: 0.0000053116 New energy: -10088.7417676859 LBFGS step = 0.000005312 Function value and RMS = -10088.7417676859 0.0000061222 after 4 LBFGS steps Proposed step size: 0.0000125427 New energy: -10088.7417676616 LBFGS step = 0.000012543 Function value and RMS = -10088.7417676616 0.0000077328 after 5 LBFGS steps Proposed step size: 0.0000309037 New energy: -10088.7417676086 LBFGS step = 0.000030904 Function value and RMS = -10088.7417676086 0.0000179762 after 6 LBFGS steps Proposed step size: 0.0000054944 New energy: -10088.7417677008 LBFGS step = 0.000005494 Function value and RMS = -10088.7417677008 0.0000066755 after 7 LBFGS steps Proposed step size: 0.0000058741 New energy: -10088.7417676691 LBFGS step = 0.000005874 Function value and RMS = -10088.7417676691 0.0000054502 after 8 LBFGS steps Proposed step size: 0.0000113257 New energy: -10088.7417675927 LBFGS step = 0.000011326 Function value and RMS = -10088.7417675927 0.0000067260 after 9 LBFGS steps Proposed step size: 0.0000213658 New energy: -10088.7417676831 LBFGS step = 0.000021366 Function value and RMS = -10088.7417676831 0.0000087656 after 10 LBFGS steps Proposed step size: 0.0000421225 New energy: -10088.7417677213 LBFGS step = 0.000042123 Function value and RMS = -10088.7417677213 0.0000189352 after 11 LBFGS steps Proposed step size: 0.0000050753 New energy: -10088.7417676533 LBFGS step = 0.000005075 Function value and RMS = -10088.7417676533 0.0000058473 after 12 LBFGS steps Proposed step size: 0.0000006051 New energy: -10088.7417676505 LBFGS step = 0.000000605 Function value and RMS = -10088.7417676505 0.0000054115 after 13 LBFGS steps Proposed step size: 0.0000086323 New energy: -10088.7417676998 LBFGS step = 0.000008632 Function value and RMS = -10088.7417676998 0.0000072287 after 14 LBFGS steps Proposed step size: 0.0000208329 New energy: -10088.7417676793 LBFGS step = 0.000020833 Function value and RMS = -10088.7417676793 0.0000099064 after 15 LBFGS steps Proposed step size: 0.0000410968 New energy: -10088.7417677063 LBFGS step = 0.000041097 Function value and RMS = -10088.7417677063 0.0000135280 after 16 LBFGS steps Proposed step size: 0.0000020688 New energy: -10088.7417676719 LBFGS step = 0.000002069 Function value and RMS = -10088.7417676719 0.0000055474 after 17 LBFGS steps Proposed step size: 0.0000057228 New energy: -10088.7417676868 LBFGS step = 0.000005723 Function value and RMS = -10088.7417676868 0.0000060560 after 18 LBFGS steps Proposed step size: 0.0000103923 New energy: -10088.7417677185 LBFGS step = 0.000010392 Function value and RMS = -10088.7417677185 0.0000074112 after 19 LBFGS steps Proposed step size: 0.0000231051 New energy: -10088.7417676365 LBFGS step = 0.000023105 Function value and RMS = -10088.7417676365 0.0000142076 after 20 LBFGS steps Proposed step size: 0.0000199288 New energy: -10088.7417677045 LBFGS step = 0.000019929 Function value and RMS = -10088.7417677045 0.0000065627 after 21 LBFGS steps Proposed step size: 0.0000061458 New energy: -10088.7417677259 LBFGS step = 0.000006146 Function value and RMS = -10088.7417677259 0.0000052100 after 22 LBFGS steps Proposed step size: 0.0000111953 New energy: -10088.7417676952 LBFGS step = 0.000011195 Function value and RMS = -10088.7417676952 0.0000076215 after 23 LBFGS steps Proposed step size: 0.0000172162 New energy: -10088.7417676393 LBFGS step = 0.000017216 Function value and RMS = -10088.7417676393 0.0000116080 after 24 LBFGS steps Proposed step size: 0.0000091085 New energy: -10088.7417676849 LBFGS step = 0.000009108 Function value and RMS = -10088.7417676849 0.0000073714 after 25 LBFGS steps Proposed step size: 0.0000172460 New energy: -10088.7417677399 LBFGS step = 0.000017246 Function value and RMS = -10088.7417677399 0.0000057020 after 26 LBFGS steps Proposed step size: 0.0000108068 New energy: -10088.7417677110 LBFGS step = 0.000010807 Function value and RMS = -10088.7417677110 0.0000075043 after 27 LBFGS steps Proposed step size: 0.0000178934 New energy: -10088.7417676728 LBFGS step = 0.000017893 Function value and RMS = -10088.7417676728 0.0000073896 after 28 LBFGS steps Proposed step size: 0.0000198352 New energy: -10088.7417676831 LBFGS step = 0.000019835 Function value and RMS = -10088.7417676831 0.0000093518 after 29 LBFGS steps Proposed step size: 0.0000193760 New energy: -10088.7417677194 LBFGS step = 0.000019376 Function value and RMS = -10088.7417677194 0.0000093866 after 30 LBFGS steps Proposed step size: 0.0000008201 New energy: -10088.7417677222 LBFGS step = 0.000000820 Function value and RMS = -10088.7417677222 0.0000056659 after 31 LBFGS steps Proposed step size: 0.0000012937 New energy: -10088.7417677045 LBFGS step = 0.000001294 Function value and RMS = -10088.7417677045 0.0000058912 after 32 LBFGS steps Proposed step size: 0.0000118411 New energy: -10088.7417677166 LBFGS step = 0.000011841 Function value and RMS = -10088.7417677166 0.0000085569 after 33 LBFGS steps Proposed step size: 0.0000219312 New energy: -10088.7417676589 LBFGS step = 0.000021931 Function value and RMS = -10088.7417676589 0.0000079741 after 34 LBFGS steps Proposed step size: 0.0000127210 New energy: -10088.7417676570 LBFGS step = 0.000012721 Function value and RMS = -10088.7417676570 0.0000055797 after 35 LBFGS steps Proposed step size: 0.0000197686 New energy: -10088.7417676141 LBFGS step = 0.000019769 Function value and RMS = -10088.7417676141 0.0000065330 after 36 LBFGS steps Proposed step size: 0.0000123432 New energy: -10088.7417676998 LBFGS step = 0.000012343 Function value and RMS = -10088.7417676998 0.0000089408 after 37 LBFGS steps Proposed step size: 0.0000093125 New energy: -10088.7417676942 LBFGS step = 0.000009312 Function value and RMS = -10088.7417676942 0.0000067870 after 38 LBFGS steps Proposed step size: 0.0000152882 New energy: -10088.7417677119 LBFGS step = 0.000015288 Function value and RMS = -10088.7417677119 0.0000099965 after 39 LBFGS steps Proposed step size: 0.0000063607 New energy: -10088.7417677082 LBFGS step = 0.000006361 Function value and RMS = -10088.7417677082 0.0000072372 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004413867 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000072 Beginning of optimization cycle 208. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82218 -7.79829 -7.84606 -10088.741771589965 -10088.741771648638 -10088.741767708212 Predicted gradient component = 0.0000293367 Function value and RMS = -7.7982949245 0.0003221566 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0208781323 ,factor on device: 0.0208781323 ,G norm: 0.0208781323 Proposed step size: 0.0020878132 D,D2,D3,E+,E-,E = -7.82311 -7.79829 -7.84793 -10088.741771590896 -10088.741771648638 -10088.741767708212 Predicted gradient component = 0.0000288710 New energy: -7.7982913871 LBFGS step = 0.000043590 Function value and RMS = -7.7982913871 0.0028367218 after 1 LBFGS steps Eigenvalue % change = 0.000045362 Proposed step size: 0.000039060 D,D2,D3,E+,E-,E = -7.86968 -7.79829 -7.94106 -10088.741771634668 -10088.741771651432 -10088.741767708212 Predicted gradient component = 0.0000083819 New energy: -7.7982949495 LBFGS step = 0.000039060 Function value and RMS = -7.7982949495 0.0000301392 after 2 LBFGS steps Eigenvalue % change = 0.000045682 Diagonal inverse Hessian elements = 0.0002115847 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798295 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798295 -0.000000 0.500000 0.002370 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677436 0.0000072372 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000044589 New energy: -10088.7417677026 LBFGS step = 0.000004459 Function value and RMS = -10088.7417677026 0.0000064075 after 1 LBFGS steps Proposed step size: 0.0000242721 New energy: -10088.7417676924 LBFGS step = 0.000024272 Function value and RMS = -10088.7417676924 0.0000123621 after 2 LBFGS steps Proposed step size: 0.0000154144 New energy: -10088.7417676868 LBFGS step = 0.000015414 Function value and RMS = -10088.7417676868 0.0000082885 after 3 LBFGS steps Proposed step size: 0.0000026010 New energy: -10088.7417677594 LBFGS step = 0.000002601 Function value and RMS = -10088.7417677594 0.0000061149 after 4 LBFGS steps Proposed step size: 0.0000159970 New energy: -10088.7417676877 LBFGS step = 0.000015997 Function value and RMS = -10088.7417676877 0.0000060673 after 5 LBFGS steps Proposed step size: 0.0000161364 New energy: -10088.7417676710 LBFGS step = 0.000016136 Function value and RMS = -10088.7417676710 0.0000125311 after 6 LBFGS steps Proposed step size: 0.0000018612 New energy: -10088.7417676458 LBFGS step = 0.000001861 Function value and RMS = -10088.7417676458 0.0000067049 after 7 LBFGS steps Proposed step size: 0.0000071539 New energy: -10088.7417676635 LBFGS step = 0.000007154 Function value and RMS = -10088.7417676635 0.0000053025 after 8 LBFGS steps Proposed step size: 0.0000106003 New energy: -10088.7417677725 LBFGS step = 0.000010600 Function value and RMS = -10088.7417677725 0.0000064424 after 9 LBFGS steps Proposed step size: 0.0000216107 New energy: -10088.7417677315 LBFGS step = 0.000021611 Function value and RMS = -10088.7417677315 0.0000071484 after 10 LBFGS steps Proposed step size: 0.0000431698 New energy: -10088.7417677129 LBFGS step = 0.000043170 Function value and RMS = -10088.7417677129 0.0000394956 after 11 LBFGS steps Proposed step size: 0.0000129064 New energy: -10088.7417676505 LBFGS step = 0.000012906 Function value and RMS = -10088.7417676505 0.0000061667 after 12 LBFGS steps Proposed step size: 0.0000006169 New energy: -10088.7417676356 LBFGS step = 0.000000617 Function value and RMS = -10088.7417676356 0.0000047713 after 13 LBFGS steps Proposed step size: 0.0000103908 New energy: -10088.7417676859 LBFGS step = 0.000010391 Function value and RMS = -10088.7417676859 0.0000062432 after 14 LBFGS steps Proposed step size: 0.0000161688 New energy: -10088.7417677101 LBFGS step = 0.000016169 Function value and RMS = -10088.7417677101 0.0000092613 after 15 LBFGS steps Proposed step size: 0.0000287700 New energy: -10088.7417676253 LBFGS step = 0.000028770 Function value and RMS = -10088.7417676253 0.0000080408 after 16 LBFGS steps Proposed step size: 0.0000089053 New energy: -10088.7417677240 LBFGS step = 0.000008905 Function value and RMS = -10088.7417677240 0.0000058162 after 17 LBFGS steps Proposed step size: 0.0000101755 New energy: -10088.7417676868 LBFGS step = 0.000010176 Function value and RMS = -10088.7417676868 0.0000064979 after 18 LBFGS steps Proposed step size: 0.0000139375 New energy: -10088.7417677073 LBFGS step = 0.000013937 Function value and RMS = -10088.7417677073 0.0000079963 after 19 LBFGS steps Proposed step size: 0.0000286541 New energy: -10088.7417677110 LBFGS step = 0.000028654 Function value and RMS = -10088.7417677110 0.0000101856 after 20 LBFGS steps Proposed step size: 0.0000134324 New energy: -10088.7417677008 LBFGS step = 0.000013432 Function value and RMS = -10088.7417677008 0.0000069925 after 21 LBFGS steps Proposed step size: 0.0000037958 New energy: -10088.7417677045 LBFGS step = 0.000003796 Function value and RMS = -10088.7417677045 0.0000060405 after 22 LBFGS steps Proposed step size: 0.0000122559 New energy: -10088.7417676942 LBFGS step = 0.000012256 Function value and RMS = -10088.7417676942 0.0000067182 after 23 LBFGS steps Proposed step size: 0.0000249786 New energy: -10088.7417676896 LBFGS step = 0.000024979 Function value and RMS = -10088.7417676896 0.0000140872 after 24 LBFGS steps Proposed step size: 0.0000075138 New energy: -10088.7417675648 LBFGS step = 0.000007514 Function value and RMS = -10088.7417675648 0.0000064277 after 25 LBFGS steps Proposed step size: 0.0000101004 New energy: -10088.7417676216 LBFGS step = 0.000010100 Function value and RMS = -10088.7417676216 0.0000053679 after 26 LBFGS steps Proposed step size: 0.0000108062 New energy: -10088.7417676728 LBFGS step = 0.000010806 Function value and RMS = -10088.7417676728 0.0000062917 after 27 LBFGS steps Proposed step size: 0.0000225034 New energy: -10088.7417677324 LBFGS step = 0.000022503 Function value and RMS = -10088.7417677324 0.0000116514 after 28 LBFGS steps Proposed step size: 0.0000204562 New energy: -10088.7417677687 LBFGS step = 0.000020456 Function value and RMS = -10088.7417677687 0.0000064748 after 29 LBFGS steps Proposed step size: 0.0000024105 New energy: -10088.7417677529 LBFGS step = 0.000002410 Function value and RMS = -10088.7417677529 0.0000048933 after 30 LBFGS steps Proposed step size: 0.0000075558 New energy: -10088.7417676887 LBFGS step = 0.000007556 Function value and RMS = -10088.7417676887 0.0000072032 after 31 LBFGS steps Proposed step size: 0.0000156999 New energy: -10088.7417676412 LBFGS step = 0.000015700 Function value and RMS = -10088.7417676412 0.0000121107 after 32 LBFGS steps Proposed step size: 0.0000084486 New energy: -10088.7417677054 LBFGS step = 0.000008449 Function value and RMS = -10088.7417677054 0.0000074955 after 33 LBFGS steps Proposed step size: 0.0000219191 New energy: -10088.7417676682 LBFGS step = 0.000021919 Function value and RMS = -10088.7417676682 0.0000053672 after 34 LBFGS steps Proposed step size: 0.0000121783 New energy: -10088.7417677026 LBFGS step = 0.000012178 Function value and RMS = -10088.7417677026 0.0000061751 after 35 LBFGS steps Proposed step size: 0.0000358058 New energy: -10088.7417676384 LBFGS step = 0.000035806 Function value and RMS = -10088.7417676384 0.0000129998 after 36 LBFGS steps Proposed step size: 0.0000122810 New energy: -10088.7417676467 LBFGS step = 0.000012281 Function value and RMS = -10088.7417676467 0.0000067135 after 37 LBFGS steps Proposed step size: 0.0000007041 New energy: -10088.7417676384 LBFGS step = 0.000000704 Function value and RMS = -10088.7417676384 0.0000056180 after 38 LBFGS steps Proposed step size: 0.0000056142 New energy: -10088.7417676402 LBFGS step = 0.000005614 Function value and RMS = -10088.7417676402 0.0000068133 after 39 LBFGS steps Proposed step size: 0.0000208551 New energy: -10088.7417677902 LBFGS step = 0.000020855 Function value and RMS = -10088.7417677902 0.0000136016 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004475709 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000136 Beginning of optimization cycle 209. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.73184 -7.79829 -7.66539 -10088.741771662608 -10088.741771649569 -10088.741767790169 Predicted gradient component = -0.0000065193 Function value and RMS = -7.7982944809 0.0000339188 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0021981888 ,factor on device: 0.0021981888 ,G norm: 0.0021981888 Proposed step size: 0.0002198189 D,D2,D3,E+,E-,E = -7.71042 -7.79829 -7.62254 -10088.741771640256 -10088.741771650501 -10088.741767790169 Predicted gradient component = 0.0000051223 New energy: -7.7982944897 LBFGS step = 0.000000483 Function value and RMS = -7.7982944897 0.0000281885 after 1 LBFGS steps Eigenvalue % change = 0.000000114 Diagonal inverse Hessian elements = 0.0002212843 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798294 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798294 -0.000000 0.500000 0.002371 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677613 0.0000136016 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000077147 New energy: -10088.7417676812 LBFGS step = 0.000007715 Function value and RMS = -10088.7417676812 0.0000071530 after 1 LBFGS steps Proposed step size: 0.0000184612 New energy: -10088.7417676821 LBFGS step = 0.000018461 Function value and RMS = -10088.7417676821 0.0000052660 after 2 LBFGS steps Proposed step size: 0.0000132451 New energy: -10088.7417676561 LBFGS step = 0.000013245 Function value and RMS = -10088.7417676561 0.0000059625 after 3 LBFGS steps Proposed step size: 0.0000235665 New energy: -10088.7417676495 LBFGS step = 0.000023566 Function value and RMS = -10088.7417676495 0.0000094120 after 4 LBFGS steps Proposed step size: 0.0000300999 New energy: -10088.7417676933 LBFGS step = 0.000030100 Function value and RMS = -10088.7417676933 0.0000112672 after 5 LBFGS steps Proposed step size: 0.0000110560 New energy: -10088.7417676523 LBFGS step = 0.000011056 Function value and RMS = -10088.7417676523 0.0000045185 after 6 LBFGS steps Proposed step size: 0.0000049918 New energy: -10088.7417676859 LBFGS step = 0.000004992 Function value and RMS = -10088.7417676859 0.0000045835 after 7 LBFGS steps Proposed step size: 0.0000029840 New energy: -10088.7417676700 LBFGS step = 0.000002984 Function value and RMS = -10088.7417676700 0.0000058591 after 8 LBFGS steps Proposed step size: 0.0000183020 New energy: -10088.7417676914 LBFGS step = 0.000018302 Function value and RMS = -10088.7417676914 0.0000117961 after 9 LBFGS steps Proposed step size: 0.0000224143 New energy: -10088.7417676905 LBFGS step = 0.000022414 Function value and RMS = -10088.7417676905 0.0000059747 after 10 LBFGS steps Proposed step size: 0.0000127495 New energy: -10088.7417677399 LBFGS step = 0.000012750 Function value and RMS = -10088.7417677399 0.0000044966 after 11 LBFGS steps Proposed step size: 0.0000211231 New energy: -10088.7417676486 LBFGS step = 0.000021123 Function value and RMS = -10088.7417676486 0.0000065121 after 12 LBFGS steps Proposed step size: 0.0000151208 New energy: -10088.7417677017 LBFGS step = 0.000015121 Function value and RMS = -10088.7417677017 0.0000096294 after 13 LBFGS steps Proposed step size: 0.0000012685 New energy: -10088.7417677073 LBFGS step = 0.000001268 Function value and RMS = -10088.7417677073 0.0000060023 after 14 LBFGS steps Proposed step size: 0.0000021661 New energy: -10088.7417676309 LBFGS step = 0.000002166 Function value and RMS = -10088.7417676309 0.0000050155 after 15 LBFGS steps Proposed step size: 0.0000037300 New energy: -10088.7417677231 LBFGS step = 0.000003730 Function value and RMS = -10088.7417677231 0.0000060508 after 16 LBFGS steps Proposed step size: 0.0000169591 New energy: -10088.7417677119 LBFGS step = 0.000016959 Function value and RMS = -10088.7417677119 0.0000080783 after 17 LBFGS steps Proposed step size: 0.0000167287 New energy: -10088.7417677185 LBFGS step = 0.000016729 Function value and RMS = -10088.7417677185 0.0000076087 after 18 LBFGS steps Proposed step size: 0.0000077679 New energy: -10088.7417677762 LBFGS step = 0.000007768 Function value and RMS = -10088.7417677762 0.0000057607 after 19 LBFGS steps Proposed step size: 0.0000142029 New energy: -10088.7417676952 LBFGS step = 0.000014203 Function value and RMS = -10088.7417676952 0.0000063020 after 20 LBFGS steps Proposed step size: 0.0000089239 New energy: -10088.7417677725 LBFGS step = 0.000008924 Function value and RMS = -10088.7417677725 0.0000076781 after 21 LBFGS steps Proposed step size: 0.0000090634 New energy: -10088.7417676654 LBFGS step = 0.000009063 Function value and RMS = -10088.7417676654 0.0000062753 after 22 LBFGS steps Proposed step size: 0.0000129789 New energy: -10088.7417676644 LBFGS step = 0.000012979 Function value and RMS = -10088.7417676644 0.0000097298 after 23 LBFGS steps Proposed step size: 0.0000026994 New energy: -10088.7417676765 LBFGS step = 0.000002699 Function value and RMS = -10088.7417676765 0.0000054914 after 24 LBFGS steps Proposed step size: 0.0000030975 New energy: -10088.7417676998 LBFGS step = 0.000003097 Function value and RMS = -10088.7417676998 0.0000053082 after 25 LBFGS steps Proposed step size: 0.0000111294 New energy: -10088.7417676197 LBFGS step = 0.000011129 Function value and RMS = -10088.7417676197 0.0000065075 after 26 LBFGS steps Proposed step size: 0.0000183809 New energy: -10088.7417677678 LBFGS step = 0.000018381 Function value and RMS = -10088.7417677678 0.0000127272 after 27 LBFGS steps Proposed step size: 0.0000028797 New energy: -10088.7417677054 LBFGS step = 0.000002880 Function value and RMS = -10088.7417677054 0.0000054131 after 28 LBFGS steps Proposed step size: 0.0000053451 New energy: -10088.7417676998 LBFGS step = 0.000005345 Function value and RMS = -10088.7417676998 0.0000044490 after 29 LBFGS steps Proposed step size: 0.0000080480 New energy: -10088.7417676551 LBFGS step = 0.000008048 Function value and RMS = -10088.7417676551 0.0000055844 after 30 LBFGS steps Proposed step size: 0.0000118567 New energy: -10088.7417677287 LBFGS step = 0.000011857 Function value and RMS = -10088.7417677287 0.0000058532 after 31 LBFGS steps Proposed step size: 0.0000395576 New energy: -10088.7417676440 LBFGS step = 0.000039558 Function value and RMS = -10088.7417676440 0.0000265120 after 32 LBFGS steps Proposed step size: 0.0000135295 New energy: -10088.7417676961 LBFGS step = 0.000013529 Function value and RMS = -10088.7417676961 0.0000052078 after 33 LBFGS steps Proposed step size: 0.0000003472 New energy: -10088.7417677660 LBFGS step = 0.000000347 Function value and RMS = -10088.7417677660 0.0000037219 after 34 LBFGS steps Proposed step size: 0.0000081665 New energy: -10088.7417677147 LBFGS step = 0.000008167 Function value and RMS = -10088.7417677147 0.0000046955 after 35 LBFGS steps Proposed step size: 0.0000094932 New energy: -10088.7417676952 LBFGS step = 0.000009493 Function value and RMS = -10088.7417676952 0.0000060327 after 36 LBFGS steps Proposed step size: 0.0000303787 New energy: -10088.7417677222 LBFGS step = 0.000030379 Function value and RMS = -10088.7417677222 0.0000111158 after 37 LBFGS steps Proposed step size: 0.0000020030 New energy: -10088.7417676682 LBFGS step = 0.000002003 Function value and RMS = -10088.7417676682 0.0000044728 after 38 LBFGS steps Proposed step size: 0.0000008826 New energy: -10088.7417676738 LBFGS step = 0.000000883 Function value and RMS = -10088.7417676738 0.0000046282 after 39 LBFGS steps Proposed step size: 0.0000046026 New energy: -10088.7417677296 LBFGS step = 0.000004603 Function value and RMS = -10088.7417677296 0.0000061916 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0013297580 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000062 Beginning of optimization cycle 210. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.70576 -7.79830 -7.61323 -10088.741771562956 -10088.741771602072 -10088.741767729633 Predicted gradient component = 0.0000195578 Function value and RMS = -7.7982962942 0.0001280548 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0082989024 ,factor on device: 0.0082989024 ,G norm: 0.0082989024 Proposed step size: 0.0008298902 D,D2,D3,E+,E-,E = -7.72346 -7.79830 -7.64862 -10088.741771561094 -10088.741771621630 -10088.741767729633 Predicted gradient component = 0.0000302680 New energy: -7.7982962314 LBFGS step = 0.000006887 Function value and RMS = -7.7982962314 0.0003564407 after 1 LBFGS steps Eigenvalue % change = 0.000000806 Proposed step size: 0.000004925 D,D2,D3,E+,E-,E = -7.73929 -7.79830 -7.68028 -10088.741771591827 -10088.741771606728 -10088.741767729633 Predicted gradient component = 0.0000074506 New energy: -7.7982963100 LBFGS step = 0.000004925 Function value and RMS = -7.7982963100 0.0000267258 after 2 LBFGS steps Eigenvalue % change = 0.000001007 Diagonal inverse Hessian elements = 0.0002146702 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798296 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798296 -0.000000 0.500000 0.001295 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677492 0.0000061916 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000116991 New energy: -10088.7417676905 LBFGS step = 0.000011699 Function value and RMS = -10088.7417676905 0.0000129558 after 1 LBFGS steps Proposed step size: 0.0000051729 New energy: -10088.7417676793 LBFGS step = 0.000005173 Function value and RMS = -10088.7417676793 0.0000050836 after 2 LBFGS steps Proposed step size: 0.0000070713 New energy: -10088.7417676970 LBFGS step = 0.000007071 Function value and RMS = -10088.7417676970 0.0000043062 after 3 LBFGS steps Proposed step size: 0.0000089297 New energy: -10088.7417676579 LBFGS step = 0.000008930 Function value and RMS = -10088.7417676579 0.0000053680 after 4 LBFGS steps Proposed step size: 0.0000151794 New energy: -10088.7417676589 LBFGS step = 0.000015179 Function value and RMS = -10088.7417676589 0.0000071186 after 5 LBFGS steps Proposed step size: 0.0000233764 New energy: -10088.7417677613 LBFGS step = 0.000023376 Function value and RMS = -10088.7417677613 0.0000125430 after 6 LBFGS steps Proposed step size: 0.0000054368 New energy: -10088.7417676803 LBFGS step = 0.000005437 Function value and RMS = -10088.7417676803 0.0000041432 after 7 LBFGS steps Proposed step size: 0.0000019503 New energy: -10088.7417676803 LBFGS step = 0.000001950 Function value and RMS = -10088.7417676803 0.0000040654 after 8 LBFGS steps Proposed step size: 0.0000027855 New energy: -10088.7417676961 LBFGS step = 0.000002786 Function value and RMS = -10088.7417676961 0.0000055071 after 9 LBFGS steps Proposed step size: 0.0000117496 New energy: -10088.7417676505 LBFGS step = 0.000011750 Function value and RMS = -10088.7417676505 0.0000098908 after 10 LBFGS steps Proposed step size: 0.0000125830 New energy: -10088.7417677194 LBFGS step = 0.000012583 Function value and RMS = -10088.7417677194 0.0000050834 after 11 LBFGS steps Proposed step size: 0.0000091981 New energy: -10088.7417677306 LBFGS step = 0.000009198 Function value and RMS = -10088.7417677306 0.0000040032 after 12 LBFGS steps Proposed step size: 0.0000123855 New energy: -10088.7417677110 LBFGS step = 0.000012386 Function value and RMS = -10088.7417677110 0.0000054756 after 13 LBFGS steps Proposed step size: 0.0000113254 New energy: -10088.7417677213 LBFGS step = 0.000011325 Function value and RMS = -10088.7417677213 0.0000084484 after 14 LBFGS steps Proposed step size: 0.0000050879 New energy: -10088.7417676533 LBFGS step = 0.000005088 Function value and RMS = -10088.7417676533 0.0000052284 after 15 LBFGS steps Proposed step size: 0.0000027570 New energy: -10088.7417677548 LBFGS step = 0.000002757 Function value and RMS = -10088.7417677548 0.0000041708 after 16 LBFGS steps Proposed step size: 0.0000030863 New energy: -10088.7417676747 LBFGS step = 0.000003086 Function value and RMS = -10088.7417676747 0.0000060437 after 17 LBFGS steps Proposed step size: 0.0000064337 New energy: -10088.7417677334 LBFGS step = 0.000006434 Function value and RMS = -10088.7417677334 0.0000059258 after 18 LBFGS steps Proposed step size: 0.0000109455 New energy: -10088.7417677063 LBFGS step = 0.000010946 Function value and RMS = -10088.7417677063 0.0000054505 after 19 LBFGS steps Proposed step size: 0.0000181582 New energy: -10088.7417677473 LBFGS step = 0.000018158 Function value and RMS = -10088.7417677473 0.0000081206 after 20 LBFGS steps Proposed step size: 0.0000033887 New energy: -10088.7417677296 LBFGS step = 0.000003389 Function value and RMS = -10088.7417677296 0.0000045242 after 21 LBFGS steps Proposed step size: 0.0000022585 New energy: -10088.7417676765 LBFGS step = 0.000002258 Function value and RMS = -10088.7417676765 0.0000047375 after 22 LBFGS steps Proposed step size: 0.0000061280 New energy: -10088.7417677548 LBFGS step = 0.000006128 Function value and RMS = -10088.7417677548 0.0000057375 after 23 LBFGS steps Proposed step size: 0.0000115710 New energy: -10088.7417677296 LBFGS step = 0.000011571 Function value and RMS = -10088.7417677296 0.0000123489 after 24 LBFGS steps Proposed step size: 0.0000025155 New energy: -10088.7417676831 LBFGS step = 0.000002515 Function value and RMS = -10088.7417676831 0.0000047496 after 25 LBFGS steps Proposed step size: 0.0000035114 New energy: -10088.7417677343 LBFGS step = 0.000003511 Function value and RMS = -10088.7417677343 0.0000040175 after 26 LBFGS steps Proposed step size: 0.0000067911 New energy: -10088.7417677213 LBFGS step = 0.000006791 Function value and RMS = -10088.7417677213 0.0000051040 after 27 LBFGS steps Proposed step size: 0.0000116669 New energy: -10088.7417676849 LBFGS step = 0.000011667 Function value and RMS = -10088.7417676849 0.0000059053 after 28 LBFGS steps Proposed step size: 0.0000216608 New energy: -10088.7417677464 LBFGS step = 0.000021661 Function value and RMS = -10088.7417677464 0.0000187842 after 29 LBFGS steps Proposed step size: 0.0000029309 New energy: -10088.7417677315 LBFGS step = 0.000002931 Function value and RMS = -10088.7417677315 0.0000042603 after 30 LBFGS steps Proposed step size: 0.0000002942 New energy: -10088.7417676793 LBFGS step = 0.000000294 Function value and RMS = -10088.7417676793 0.0000035390 after 31 LBFGS steps Proposed step size: 0.0000047435 New energy: -10088.7417676402 LBFGS step = 0.000004743 Function value and RMS = -10088.7417676402 0.0000048497 after 32 LBFGS steps Proposed step size: 0.0000103787 New energy: -10088.7417676421 LBFGS step = 0.000010379 Function value and RMS = -10088.7417676421 0.0000074009 after 33 LBFGS steps Proposed step size: 0.0000147363 New energy: -10088.7417676738 LBFGS step = 0.000014736 Function value and RMS = -10088.7417676738 0.0000050189 after 34 LBFGS steps Proposed step size: 0.0000071889 New energy: -10088.7417676914 LBFGS step = 0.000007189 Function value and RMS = -10088.7417676914 0.0000039384 after 35 LBFGS steps Proposed step size: 0.0000144078 New energy: -10088.7417676728 LBFGS step = 0.000014408 Function value and RMS = -10088.7417676728 0.0000065756 after 36 LBFGS steps Proposed step size: 0.0000056977 New energy: -10088.7417677315 LBFGS step = 0.000005698 Function value and RMS = -10088.7417677315 0.0000061417 after 37 LBFGS steps Proposed step size: 0.0000056776 New energy: -10088.7417677063 LBFGS step = 0.000005678 Function value and RMS = -10088.7417677063 0.0000051105 after 38 LBFGS steps Proposed step size: 0.0000129507 New energy: -10088.7417677324 LBFGS step = 0.000012951 Function value and RMS = -10088.7417677324 0.0000064986 after 39 LBFGS steps Proposed step size: 0.0000098246 New energy: -10088.7417677175 LBFGS step = 0.000009825 Function value and RMS = -10088.7417677175 0.0000071492 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004058783 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000071 Beginning of optimization cycle 211. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.74954 -7.79829 -7.70078 -10088.741771596484 -10088.741771588102 -10088.741767717525 Predicted gradient component = -0.0000041910 Function value and RMS = -7.7982938948 0.0000493395 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0031975657 ,factor on device: 0.0031975657 ,G norm: 0.0031975657 Proposed step size: 0.0003197566 D,D2,D3,E+,E-,E = -7.75699 -7.79829 -7.71568 -10088.741771589965 -10088.741771602072 -10088.741767717525 Predicted gradient component = 0.0000060536 New energy: -7.7982938909 LBFGS step = 0.000001022 Function value and RMS = -7.7982938909 0.0000319539 after 1 LBFGS steps Eigenvalue % change = 0.000000050 Diagonal inverse Hessian elements = 0.0002203301 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798294 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798294 -0.000000 0.500000 0.002602 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677278 0.0000071492 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000040278 New energy: -10088.7417676933 LBFGS step = 0.000004028 Function value and RMS = -10088.7417676933 0.0000053443 after 1 LBFGS steps Proposed step size: 0.0000150297 New energy: -10088.7417677548 LBFGS step = 0.000015030 Function value and RMS = -10088.7417677548 0.0000050799 after 2 LBFGS steps Proposed step size: 0.0000066913 New energy: -10088.7417677045 LBFGS step = 0.000006691 Function value and RMS = -10088.7417677045 0.0000062101 after 3 LBFGS steps Proposed step size: 0.0000060297 New energy: -10088.7417676784 LBFGS step = 0.000006030 Function value and RMS = -10088.7417676784 0.0000056445 after 4 LBFGS steps Proposed step size: 0.0000185729 New energy: -10088.7417677045 LBFGS step = 0.000018573 Function value and RMS = -10088.7417677045 0.0000110449 after 5 LBFGS steps Proposed step size: 0.0000030508 New energy: -10088.7417676700 LBFGS step = 0.000003051 Function value and RMS = -10088.7417676700 0.0000050443 after 6 LBFGS steps Proposed step size: 0.0000011633 New energy: -10088.7417676877 LBFGS step = 0.000001163 Function value and RMS = -10088.7417676877 0.0000041924 after 7 LBFGS steps Proposed step size: 0.0000040993 New energy: -10088.7417677054 LBFGS step = 0.000004099 Function value and RMS = -10088.7417677054 0.0000054888 after 8 LBFGS steps Proposed step size: 0.0000137733 New energy: -10088.7417677632 LBFGS step = 0.000013773 Function value and RMS = -10088.7417677632 0.0000101483 after 9 LBFGS steps Proposed step size: 0.0000023094 New energy: -10088.7417676765 LBFGS step = 0.000002309 Function value and RMS = -10088.7417676765 0.0000048090 after 10 LBFGS steps Proposed step size: 0.0000072029 New energy: -10088.7417676998 LBFGS step = 0.000007203 Function value and RMS = -10088.7417676998 0.0000036890 after 11 LBFGS steps Proposed step size: 0.0000066166 New energy: -10088.7417677231 LBFGS step = 0.000006617 Function value and RMS = -10088.7417677231 0.0000046282 after 12 LBFGS steps Proposed step size: 0.0000101969 New energy: -10088.7417676840 LBFGS step = 0.000010197 Function value and RMS = -10088.7417676840 0.0000054012 after 13 LBFGS steps Proposed step size: 0.0000243480 New energy: -10088.7417677343 LBFGS step = 0.000024348 Function value and RMS = -10088.7417677343 0.0000249965 after 14 LBFGS steps Proposed step size: 0.0000114873 New energy: -10088.7417676765 LBFGS step = 0.000011487 Function value and RMS = -10088.7417676765 0.0000041320 after 15 LBFGS steps Proposed step size: 0.0000008992 New energy: -10088.7417677362 LBFGS step = 0.000000899 Function value and RMS = -10088.7417677362 0.0000031630 after 16 LBFGS steps Proposed step size: 0.0000040039 New energy: -10088.7417676812 LBFGS step = 0.000004004 Function value and RMS = -10088.7417676812 0.0000043485 after 17 LBFGS steps Proposed step size: 0.0000077973 New energy: -10088.7417677371 LBFGS step = 0.000007797 Function value and RMS = -10088.7417677371 0.0000073487 after 18 LBFGS steps Proposed step size: 0.0000108871 New energy: -10088.7417677296 LBFGS step = 0.000010887 Function value and RMS = -10088.7417677296 0.0000046757 after 19 LBFGS steps Proposed step size: 0.0000121458 New energy: -10088.7417676728 LBFGS step = 0.000012146 Function value and RMS = -10088.7417676728 0.0000038577 after 20 LBFGS steps Proposed step size: 0.0000131788 New energy: -10088.7417676933 LBFGS step = 0.000013179 Function value and RMS = -10088.7417676933 0.0000076924 after 21 LBFGS steps Proposed step size: 0.0000024302 New energy: -10088.7417677473 LBFGS step = 0.000002430 Function value and RMS = -10088.7417677473 0.0000050546 after 22 LBFGS steps Proposed step size: 0.0000012424 New energy: -10088.7417677203 LBFGS step = 0.000001242 Function value and RMS = -10088.7417677203 0.0000043101 after 23 LBFGS steps Proposed step size: 0.0000024589 New energy: -10088.7417676887 LBFGS step = 0.000002459 Function value and RMS = -10088.7417676887 0.0000049724 after 24 LBFGS steps Proposed step size: 0.0000084515 New energy: -10088.7417676449 LBFGS step = 0.000008452 Function value and RMS = -10088.7417676449 0.0000094405 after 25 LBFGS steps Proposed step size: 0.0000028147 New energy: -10088.7417677417 LBFGS step = 0.000002815 Function value and RMS = -10088.7417677417 0.0000047602 after 26 LBFGS steps Proposed step size: 0.0000065681 New energy: -10088.7417677194 LBFGS step = 0.000006568 Function value and RMS = -10088.7417677194 0.0000040133 after 27 LBFGS steps Proposed step size: 0.0000069045 New energy: -10088.7417677045 LBFGS step = 0.000006904 Function value and RMS = -10088.7417677045 0.0000043552 after 28 LBFGS steps Proposed step size: 0.0000100731 New energy: -10088.7417676440 LBFGS step = 0.000010073 Function value and RMS = -10088.7417676440 0.0000053015 after 29 LBFGS steps Proposed step size: 0.0000199039 New energy: -10088.7417677687 LBFGS step = 0.000019904 Function value and RMS = -10088.7417677687 0.0000138376 after 30 LBFGS steps Proposed step size: 0.0000059208 New energy: -10088.7417676933 LBFGS step = 0.000005921 Function value and RMS = -10088.7417676933 0.0000036071 after 31 LBFGS steps Proposed step size: 0.0000017484 New energy: -10088.7417676104 LBFGS step = 0.000001748 Function value and RMS = -10088.7417676104 0.0000032627 after 32 LBFGS steps Proposed step size: 0.0000022281 New energy: -10088.7417676486 LBFGS step = 0.000002228 Function value and RMS = -10088.7417676486 0.0000044993 after 33 LBFGS steps Proposed step size: 0.0000093442 New energy: -10088.7417677222 LBFGS step = 0.000009344 Function value and RMS = -10088.7417677222 0.0000107085 after 34 LBFGS steps Proposed step size: 0.0000061584 New energy: -10088.7417676803 LBFGS step = 0.000006158 Function value and RMS = -10088.7417676803 0.0000047202 after 35 LBFGS steps Proposed step size: 0.0000089509 New energy: -10088.7417676728 LBFGS step = 0.000008951 Function value and RMS = -10088.7417676728 0.0000036892 after 36 LBFGS steps Proposed step size: 0.0000095719 New energy: -10088.7417677790 LBFGS step = 0.000009572 Function value and RMS = -10088.7417677790 0.0000043912 after 37 LBFGS steps Proposed step size: 0.0000125013 New energy: -10088.7417677771 LBFGS step = 0.000012501 Function value and RMS = -10088.7417677771 0.0000060991 after 38 LBFGS steps Proposed step size: 0.0000250537 New energy: -10088.7417676998 LBFGS step = 0.000025054 Function value and RMS = -10088.7417676998 0.0000115830 after 39 LBFGS steps Proposed step size: 0.0000061880 New energy: -10088.7417677063 LBFGS step = 0.000006188 Function value and RMS = -10088.7417677063 0.0000039050 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003405093 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000039 Beginning of optimization cycle 212. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.79144 -7.79830 -7.78459 -10088.741771607660 -10088.741771596484 -10088.741767706349 Predicted gradient component = -0.0000055879 Function value and RMS = -7.7983035598 0.0000286770 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0018584788 ,factor on device: 0.0018584788 ,G norm: 0.0018584788 Proposed step size: 0.0001858479 D,D2,D3,E+,E-,E = -7.77934 -7.79830 -7.76037 -10088.741771616973 -10088.741771575063 -10088.741767706349 Predicted gradient component = -0.0000209548 New energy: -7.7983035635 LBFGS step = 0.000000345 Function value and RMS = -7.7983035635 0.0000251644 after 1 LBFGS steps Eigenvalue % change = 0.000000048 Diagonal inverse Hessian elements = 0.0002683429 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798304 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798304 -0.000000 0.500000 0.007475 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677334 0.0000039050 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000036845 New energy: -10088.7417676952 LBFGS step = 0.000003684 Function value and RMS = -10088.7417676952 0.0000037517 after 1 LBFGS steps Proposed step size: 0.0000017547 New energy: -10088.7417677026 LBFGS step = 0.000001755 Function value and RMS = -10088.7417677026 0.0000046869 after 2 LBFGS steps Proposed step size: 0.0000109600 New energy: -10088.7417677343 LBFGS step = 0.000010960 Function value and RMS = -10088.7417677343 0.0000105732 after 3 LBFGS steps Proposed step size: 0.0000093516 New energy: -10088.7417677259 LBFGS step = 0.000009352 Function value and RMS = -10088.7417677259 0.0000045187 after 4 LBFGS steps Proposed step size: 0.0000095975 New energy: -10088.7417677222 LBFGS step = 0.000009597 Function value and RMS = -10088.7417677222 0.0000036065 after 5 LBFGS steps Proposed step size: 0.0000119647 New energy: -10088.7417676765 LBFGS step = 0.000011965 Function value and RMS = -10088.7417676765 0.0000044933 after 6 LBFGS steps Proposed step size: 0.0000130638 New energy: -10088.7417677231 LBFGS step = 0.000013064 Function value and RMS = -10088.7417677231 0.0000073973 after 7 LBFGS steps Proposed step size: 0.0000107264 New energy: -10088.7417676877 LBFGS step = 0.000010726 Function value and RMS = -10088.7417676877 0.0000049378 after 8 LBFGS steps Proposed step size: 0.0000013227 New energy: -10088.7417677371 LBFGS step = 0.000001323 Function value and RMS = -10088.7417677371 0.0000037458 after 9 LBFGS steps Proposed step size: 0.0000021693 New energy: -10088.7417677054 LBFGS step = 0.000002169 Function value and RMS = -10088.7417677054 0.0000071779 after 10 LBFGS steps Proposed step size: 0.0000026427 New energy: -10088.7417677194 LBFGS step = 0.000002643 Function value and RMS = -10088.7417677194 0.0000051122 after 11 LBFGS steps Proposed step size: 0.0000057931 New energy: -10088.7417676942 LBFGS step = 0.000005793 Function value and RMS = -10088.7417676942 0.0000045438 after 12 LBFGS steps Proposed step size: 0.0000192608 New energy: -10088.7417677250 LBFGS step = 0.000019261 Function value and RMS = -10088.7417677250 0.0000060863 after 13 LBFGS steps Proposed step size: 0.0000149241 New energy: -10088.7417677920 LBFGS step = 0.000014924 Function value and RMS = -10088.7417677920 0.0000093282 after 14 LBFGS steps Proposed step size: 0.0000013844 New energy: -10088.7417676840 LBFGS step = 0.000001384 Function value and RMS = -10088.7417676840 0.0000046542 after 15 LBFGS steps Proposed step size: 0.0000012405 New energy: -10088.7417677604 LBFGS step = 0.000001240 Function value and RMS = -10088.7417677604 0.0000035822 after 16 LBFGS steps Proposed step size: 0.0000036823 New energy: -10088.7417676793 LBFGS step = 0.000003682 Function value and RMS = -10088.7417676793 0.0000049263 after 17 LBFGS steps Proposed step size: 0.0000088084 New energy: -10088.7417676924 LBFGS step = 0.000008808 Function value and RMS = -10088.7417676924 0.0000053824 after 18 LBFGS steps Proposed step size: 0.0000179665 New energy: -10088.7417677194 LBFGS step = 0.000017966 Function value and RMS = -10088.7417677194 0.0000248313 after 19 LBFGS steps Proposed step size: 0.0000016525 New energy: -10088.7417677240 LBFGS step = 0.000001652 Function value and RMS = -10088.7417677240 0.0000043301 after 20 LBFGS steps Proposed step size: 0.0000018060 New energy: -10088.7417677296 LBFGS step = 0.000001806 Function value and RMS = -10088.7417677296 0.0000032315 after 21 LBFGS steps Proposed step size: 0.0000088975 New energy: -10088.7417677352 LBFGS step = 0.000008898 Function value and RMS = -10088.7417677352 0.0000042638 after 22 LBFGS steps Proposed step size: 0.0000085603 New energy: -10088.7417676989 LBFGS step = 0.000008560 Function value and RMS = -10088.7417676989 0.0000053881 after 23 LBFGS steps Proposed step size: 0.0000264770 New energy: -10088.7417676821 LBFGS step = 0.000026477 Function value and RMS = -10088.7417676821 0.0000169949 after 24 LBFGS steps Proposed step size: 0.0000082319 New energy: -10088.7417677576 LBFGS step = 0.000008232 Function value and RMS = -10088.7417677576 0.0000037349 after 25 LBFGS steps Proposed step size: 0.0000010231 New energy: -10088.7417676952 LBFGS step = 0.000001023 Function value and RMS = -10088.7417676952 0.0000031945 after 26 LBFGS steps Proposed step size: 0.0000037642 New energy: -10088.7417677799 LBFGS step = 0.000003764 Function value and RMS = -10088.7417677799 0.0000042810 after 27 LBFGS steps Proposed step size: 0.0000093317 New energy: -10088.7417677157 LBFGS step = 0.000009332 Function value and RMS = -10088.7417677157 0.0000083378 after 28 LBFGS steps Proposed step size: 0.0000118470 New energy: -10088.7417676914 LBFGS step = 0.000011847 Function value and RMS = -10088.7417676914 0.0000047271 after 29 LBFGS steps Proposed step size: 0.0000101461 New energy: -10088.7417676672 LBFGS step = 0.000010146 Function value and RMS = -10088.7417676672 0.0000036711 after 30 LBFGS steps Proposed step size: 0.0000122371 New energy: -10088.7417677119 LBFGS step = 0.000012237 Function value and RMS = -10088.7417677119 0.0000056787 after 31 LBFGS steps Proposed step size: 0.0000101939 New energy: -10088.7417676970 LBFGS step = 0.000010194 Function value and RMS = -10088.7417676970 0.0000064075 after 32 LBFGS steps Proposed step size: 0.0000032059 New energy: -10088.7417677222 LBFGS step = 0.000003206 Function value and RMS = -10088.7417677222 0.0000046567 after 33 LBFGS steps Proposed step size: 0.0000062314 New energy: -10088.7417677371 LBFGS step = 0.000006231 Function value and RMS = -10088.7417677371 0.0000060216 after 34 LBFGS steps Proposed step size: 0.0000047255 New energy: -10088.7417677129 LBFGS step = 0.000004725 Function value and RMS = -10088.7417677129 0.0000062849 after 35 LBFGS steps Proposed step size: 0.0000029441 New energy: -10088.7417677026 LBFGS step = 0.000002944 Function value and RMS = -10088.7417677026 0.0000048858 after 36 LBFGS steps Proposed step size: 0.0000164050 New energy: -10088.7417677352 LBFGS step = 0.000016405 Function value and RMS = -10088.7417677352 0.0000046572 after 37 LBFGS steps Proposed step size: 0.0000094485 New energy: -10088.7417677203 LBFGS step = 0.000009448 Function value and RMS = -10088.7417677203 0.0000070429 after 38 LBFGS steps Proposed step size: 0.0000023032 New energy: -10088.7417676728 LBFGS step = 0.000002303 Function value and RMS = -10088.7417676728 0.0000048988 after 39 LBFGS steps Proposed step size: 0.0000082647 New energy: -10088.7417677157 LBFGS step = 0.000008265 Function value and RMS = -10088.7417677157 0.0000038104 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009246325 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000038 Beginning of optimization cycle 213. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.79517 -7.79829 -7.79205 -10088.741771579720 -10088.741771646775 -10088.741767715663 Predicted gradient component = 0.0000335276 Function value and RMS = -7.7982921576 0.0000342020 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0022165411 ,factor on device: 0.0022165411 ,G norm: 0.0022165411 Proposed step size: 0.0002216541 D,D2,D3,E+,E-,E = -7.82683 -7.79829 -7.85538 -10088.741771599278 -10088.741771658882 -10088.741767715663 Predicted gradient component = 0.0000298023 New energy: -7.7982921437 LBFGS step = 0.000000491 Function value and RMS = -7.7982921437 0.0000250068 after 1 LBFGS steps Eigenvalue % change = 0.000000179 Diagonal inverse Hessian elements = 0.0002368630 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798292 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798292 -0.000000 0.500000 0.002640 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677259 0.0000038104 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000046718 New energy: -10088.7417677073 LBFGS step = 0.000004672 Function value and RMS = -10088.7417677073 0.0000046774 after 1 LBFGS steps Proposed step size: 0.0000134402 New energy: -10088.7417677352 LBFGS step = 0.000013440 Function value and RMS = -10088.7417677352 0.0000046089 after 2 LBFGS steps Proposed step size: 0.0000092441 New energy: -10088.7417677175 LBFGS step = 0.000009244 Function value and RMS = -10088.7417677175 0.0000083444 after 3 LBFGS steps Proposed step size: 0.0000035513 New energy: -10088.7417676682 LBFGS step = 0.000003551 Function value and RMS = -10088.7417676682 0.0000045555 after 4 LBFGS steps Proposed step size: 0.0000034176 New energy: -10088.7417676840 LBFGS step = 0.000003418 Function value and RMS = -10088.7417676840 0.0000033885 after 5 LBFGS steps Proposed step size: 0.0000041825 New energy: -10088.7417677557 LBFGS step = 0.000004182 Function value and RMS = -10088.7417677557 0.0000041278 after 6 LBFGS steps Proposed step size: 0.0000110699 New energy: -10088.7417677259 LBFGS step = 0.000011070 Function value and RMS = -10088.7417677259 0.0000073073 after 7 LBFGS steps Proposed step size: 0.0000038907 New energy: -10088.7417676980 LBFGS step = 0.000003891 Function value and RMS = -10088.7417676980 0.0000040303 after 8 LBFGS steps Proposed step size: 0.0000029672 New energy: -10088.7417676933 LBFGS step = 0.000002967 Function value and RMS = -10088.7417676933 0.0000036960 after 9 LBFGS steps Proposed step size: 0.0000041798 New energy: -10088.7417677604 LBFGS step = 0.000004180 Function value and RMS = -10088.7417677604 0.0000047459 after 10 LBFGS steps Proposed step size: 0.0000080430 New energy: -10088.7417677389 LBFGS step = 0.000008043 Function value and RMS = -10088.7417677389 0.0000064621 after 11 LBFGS steps Proposed step size: 0.0000027879 New energy: -10088.7417676952 LBFGS step = 0.000002788 Function value and RMS = -10088.7417676952 0.0000039424 after 12 LBFGS steps Proposed step size: 0.0000053021 New energy: -10088.7417676682 LBFGS step = 0.000005302 Function value and RMS = -10088.7417676682 0.0000039219 after 13 LBFGS steps Proposed step size: 0.0000055056 New energy: -10088.7417676579 LBFGS step = 0.000005506 Function value and RMS = -10088.7417676579 0.0000046867 after 14 LBFGS steps Proposed step size: 0.0000117503 New energy: -10088.7417676775 LBFGS step = 0.000011750 Function value and RMS = -10088.7417676775 0.0000063623 after 15 LBFGS steps Proposed step size: 0.0000054277 New energy: -10088.7417677585 LBFGS step = 0.000005428 Function value and RMS = -10088.7417677585 0.0000048946 after 16 LBFGS steps Proposed step size: 0.0000018250 New energy: -10088.7417676859 LBFGS step = 0.000001825 Function value and RMS = -10088.7417676859 0.0000043602 after 17 LBFGS steps Proposed step size: 0.0000050363 New energy: -10088.7417677660 LBFGS step = 0.000005036 Function value and RMS = -10088.7417677660 0.0000046895 after 18 LBFGS steps Proposed step size: 0.0000105975 New energy: -10088.7417677259 LBFGS step = 0.000010598 Function value and RMS = -10088.7417677259 0.0000105601 after 19 LBFGS steps Proposed step size: 0.0000021612 New energy: -10088.7417676887 LBFGS step = 0.000002161 Function value and RMS = -10088.7417676887 0.0000044318 after 20 LBFGS steps Proposed step size: 0.0000042785 New energy: -10088.7417676914 LBFGS step = 0.000004279 Function value and RMS = -10088.7417676914 0.0000035580 after 21 LBFGS steps Proposed step size: 0.0000060332 New energy: -10088.7417676952 LBFGS step = 0.000006033 Function value and RMS = -10088.7417676952 0.0000044133 after 22 LBFGS steps Proposed step size: 0.0000099403 New energy: -10088.7417676328 LBFGS step = 0.000009940 Function value and RMS = -10088.7417676328 0.0000052195 after 23 LBFGS steps Proposed step size: 0.0000223405 New energy: -10088.7417676775 LBFGS step = 0.000022341 Function value and RMS = -10088.7417676775 0.0000178418 after 24 LBFGS steps Proposed step size: 0.0000066049 New energy: -10088.7417676114 LBFGS step = 0.000006605 Function value and RMS = -10088.7417676114 0.0000036869 after 25 LBFGS steps Proposed step size: 0.0000007805 New energy: -10088.7417677436 LBFGS step = 0.000000781 Function value and RMS = -10088.7417677436 0.0000030740 after 26 LBFGS steps Proposed step size: 0.0000034027 New energy: -10088.7417676589 LBFGS step = 0.000003403 Function value and RMS = -10088.7417676589 0.0000041060 after 27 LBFGS steps Proposed step size: 0.0000079438 New energy: -10088.7417676989 LBFGS step = 0.000007944 Function value and RMS = -10088.7417676989 0.0000057108 after 28 LBFGS steps Proposed step size: 0.0000175588 New energy: -10088.7417677306 LBFGS step = 0.000017559 Function value and RMS = -10088.7417677306 0.0000078405 after 29 LBFGS steps Proposed step size: 0.0000016858 New energy: -10088.7417676626 LBFGS step = 0.000001686 Function value and RMS = -10088.7417676626 0.0000033290 after 30 LBFGS steps Proposed step size: 0.0000026926 New energy: -10088.7417677194 LBFGS step = 0.000002693 Function value and RMS = -10088.7417677194 0.0000036538 after 31 LBFGS steps Proposed step size: 0.0000046195 New energy: -10088.7417676626 LBFGS step = 0.000004620 Function value and RMS = -10088.7417676626 0.0000044362 after 32 LBFGS steps Proposed step size: 0.0000108928 New energy: -10088.7417677492 LBFGS step = 0.000010893 Function value and RMS = -10088.7417677492 0.0000114091 after 33 LBFGS steps Proposed step size: 0.0000036627 New energy: -10088.7417677371 LBFGS step = 0.000003663 Function value and RMS = -10088.7417677371 0.0000039372 after 34 LBFGS steps Proposed step size: 0.0000018855 New energy: -10088.7417677492 LBFGS step = 0.000001886 Function value and RMS = -10088.7417677492 0.0000030238 after 35 LBFGS steps Proposed step size: 0.0000044034 New energy: -10088.7417677455 LBFGS step = 0.000004403 Function value and RMS = -10088.7417677455 0.0000040014 after 36 LBFGS steps Proposed step size: 0.0000076929 New energy: -10088.7417677073 LBFGS step = 0.000007693 Function value and RMS = -10088.7417677073 0.0000049622 after 37 LBFGS steps Proposed step size: 0.0000167246 New energy: -10088.7417677045 LBFGS step = 0.000016725 Function value and RMS = -10088.7417677045 0.0000105571 after 38 LBFGS steps Proposed step size: 0.0000005332 New energy: -10088.7417677231 LBFGS step = 0.000000533 Function value and RMS = -10088.7417677231 0.0000036017 after 39 LBFGS steps Proposed step size: 0.0000009084 New energy: -10088.7417677455 LBFGS step = 0.000000908 Function value and RMS = -10088.7417677455 0.0000035345 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006654588 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000035 Beginning of optimization cycle 214. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.67503 -7.79828 -7.55178 -10088.741771603934 -10088.741771562025 -10088.741767745465 Predicted gradient component = -0.0000209548 Function value and RMS = -7.7982791282 0.0000400162 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0025933448 ,factor on device: 0.0025933448 ,G norm: 0.0025933448 Proposed step size: 0.0002593345 D,D2,D3,E+,E-,E = -7.67503 -7.79828 -7.55178 -10088.741771586239 -10088.741771579720 -10088.741767745465 Predicted gradient component = -0.0000032596 New energy: -7.7982791446 LBFGS step = 0.000000673 Function value and RMS = -7.7982791446 0.0000249927 after 1 LBFGS steps Eigenvalue % change = 0.000000210 Diagonal inverse Hessian elements = 0.0002184313 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798279 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798279 -0.000000 0.500000 0.001933 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677585 0.0000035345 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000041752 New energy: -10088.7417677036 LBFGS step = 0.000004175 Function value and RMS = -10088.7417677036 0.0000046160 after 1 LBFGS steps Proposed step size: 0.0000098933 New energy: -10088.7417677091 LBFGS step = 0.000009893 Function value and RMS = -10088.7417677091 0.0000081396 after 2 LBFGS steps Proposed step size: 0.0000110870 New energy: -10088.7417677194 LBFGS step = 0.000011087 Function value and RMS = -10088.7417677194 0.0000046485 after 3 LBFGS steps Proposed step size: 0.0000057157 New energy: -10088.7417677352 LBFGS step = 0.000005716 Function value and RMS = -10088.7417677352 0.0000035020 after 4 LBFGS steps Proposed step size: 0.0000092472 New energy: -10088.7417677715 LBFGS step = 0.000009247 Function value and RMS = -10088.7417677715 0.0000050061 after 5 LBFGS steps Proposed step size: 0.0000089562 New energy: -10088.7417676672 LBFGS step = 0.000008956 Function value and RMS = -10088.7417676672 0.0000078064 after 6 LBFGS steps Proposed step size: 0.0000044623 New energy: -10088.7417676831 LBFGS step = 0.000004462 Function value and RMS = -10088.7417676831 0.0000048576 after 7 LBFGS steps Proposed step size: 0.0000070719 New energy: -10088.7417676775 LBFGS step = 0.000007072 Function value and RMS = -10088.7417676775 0.0000037057 after 8 LBFGS steps Proposed step size: 0.0000045187 New energy: -10088.7417677362 LBFGS step = 0.000004519 Function value and RMS = -10088.7417677362 0.0000046730 after 9 LBFGS steps Proposed step size: 0.0000110512 New energy: -10088.7417677278 LBFGS step = 0.000011051 Function value and RMS = -10088.7417677278 0.0000057173 after 10 LBFGS steps Proposed step size: 0.0000074698 New energy: -10088.7417676961 LBFGS step = 0.000007470 Function value and RMS = -10088.7417676961 0.0000049559 after 11 LBFGS steps Proposed step size: 0.0000050955 New energy: -10088.7417677026 LBFGS step = 0.000005095 Function value and RMS = -10088.7417677026 0.0000041949 after 12 LBFGS steps Proposed step size: 0.0000067546 New energy: -10088.7417677296 LBFGS step = 0.000006755 Function value and RMS = -10088.7417677296 0.0000058155 after 13 LBFGS steps Proposed step size: 0.0000043031 New energy: -10088.7417676700 LBFGS step = 0.000004303 Function value and RMS = -10088.7417676700 0.0000047794 after 14 LBFGS steps Proposed step size: 0.0000067702 New energy: -10088.7417677054 LBFGS step = 0.000006770 Function value and RMS = -10088.7417677054 0.0000043947 after 15 LBFGS steps Proposed step size: 0.0000093005 New energy: -10088.7417677511 LBFGS step = 0.000009300 Function value and RMS = -10088.7417677511 0.0000064055 after 16 LBFGS steps Proposed step size: 0.0000071393 New energy: -10088.7417677194 LBFGS step = 0.000007139 Function value and RMS = -10088.7417677194 0.0000045163 after 17 LBFGS steps Proposed step size: 0.0000044843 New energy: -10088.7417677343 LBFGS step = 0.000004484 Function value and RMS = -10088.7417677343 0.0000043382 after 18 LBFGS steps Proposed step size: 0.0000095776 New energy: -10088.7417677185 LBFGS step = 0.000009578 Function value and RMS = -10088.7417677185 0.0000060274 after 19 LBFGS steps Proposed step size: 0.0000078158 New energy: -10088.7417677324 LBFGS step = 0.000007816 Function value and RMS = -10088.7417677324 0.0000065012 after 20 LBFGS steps Proposed step size: 0.0000023031 New energy: -10088.7417677278 LBFGS step = 0.000002303 Function value and RMS = -10088.7417677278 0.0000044735 after 21 LBFGS steps Proposed step size: 0.0000082350 New energy: -10088.7417677585 LBFGS step = 0.000008235 Function value and RMS = -10088.7417677585 0.0000045955 after 22 LBFGS steps Proposed step size: 0.0000063740 New energy: -10088.7417677836 LBFGS step = 0.000006374 Function value and RMS = -10088.7417677836 0.0000052634 after 23 LBFGS steps Proposed step size: 0.0000110862 New energy: -10088.7417676635 LBFGS step = 0.000011086 Function value and RMS = -10088.7417676635 0.0000043540 after 24 LBFGS steps Proposed step size: 0.0000112471 New energy: -10088.7417677306 LBFGS step = 0.000011247 Function value and RMS = -10088.7417677306 0.0000076888 after 25 LBFGS steps Proposed step size: 0.0000051871 New energy: -10088.7417677455 LBFGS step = 0.000005187 Function value and RMS = -10088.7417677455 0.0000044042 after 26 LBFGS steps Proposed step size: 0.0000033970 New energy: -10088.7417676961 LBFGS step = 0.000003397 Function value and RMS = -10088.7417676961 0.0000041341 after 27 LBFGS steps Proposed step size: 0.0000058304 New energy: -10088.7417676905 LBFGS step = 0.000005830 Function value and RMS = -10088.7417676905 0.0000052443 after 28 LBFGS steps Proposed step size: 0.0000125404 New energy: -10088.7417677157 LBFGS step = 0.000012540 Function value and RMS = -10088.7417677157 0.0000073456 after 29 LBFGS steps Proposed step size: 0.0000043463 New energy: -10088.7417676710 LBFGS step = 0.000004346 Function value and RMS = -10088.7417676710 0.0000041746 after 30 LBFGS steps Proposed step size: 0.0000068343 New energy: -10088.7417676607 LBFGS step = 0.000006834 Function value and RMS = -10088.7417676607 0.0000042448 after 31 LBFGS steps Proposed step size: 0.0000067067 New energy: -10088.7417677315 LBFGS step = 0.000006707 Function value and RMS = -10088.7417677315 0.0000050503 after 32 LBFGS steps Proposed step size: 0.0000158392 New energy: -10088.7417676998 LBFGS step = 0.000015839 Function value and RMS = -10088.7417676998 0.0000079553 after 33 LBFGS steps Proposed step size: 0.0000041031 New energy: -10088.7417676952 LBFGS step = 0.000004103 Function value and RMS = -10088.7417676952 0.0000043585 after 34 LBFGS steps Proposed step size: 0.0000021501 New energy: -10088.7417677613 LBFGS step = 0.000002150 Function value and RMS = -10088.7417677613 0.0000042396 after 35 LBFGS steps Proposed step size: 0.0000056490 New energy: -10088.7417676616 LBFGS step = 0.000005649 Function value and RMS = -10088.7417676616 0.0000051162 after 36 LBFGS steps Proposed step size: 0.0000143069 New energy: -10088.7417676607 LBFGS step = 0.000014307 Function value and RMS = -10088.7417676607 0.0000100078 after 37 LBFGS steps Proposed step size: 0.0000033220 New energy: -10088.7417676738 LBFGS step = 0.000003322 Function value and RMS = -10088.7417676738 0.0000043460 after 38 LBFGS steps Proposed step size: 0.0000050030 New energy: -10088.7417677231 LBFGS step = 0.000005003 Function value and RMS = -10088.7417677231 0.0000038296 after 39 LBFGS steps Proposed step size: 0.0000068726 New energy: -10088.7417677287 LBFGS step = 0.000006873 Function value and RMS = -10088.7417677287 0.0000045009 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0019086453 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000045 Beginning of optimization cycle 215. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82683 -7.79828 -7.85539 -10088.741771630943 -10088.741771653295 -10088.741767728701 Predicted gradient component = 0.0000111759 Function value and RMS = -7.7982831496 0.0001022221 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0066247479 ,factor on device: 0.0066247479 ,G norm: 0.0066247479 Proposed step size: 0.0006624748 D,D2,D3,E+,E-,E = -7.79144 -7.79828 -7.78461 -10088.741771630943 -10088.741771617904 -10088.741767728701 Predicted gradient component = -0.0000065193 New energy: -7.7982831499 LBFGS step = 0.000004389 Function value and RMS = -7.7982831499 0.0002057833 after 1 LBFGS steps Eigenvalue % change = 0.000000004 Diagonal inverse Hessian elements = 0.0002162829 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798283 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798283 0.000000 0.500000 0.041812 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677315 0.0000045009 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000132313 New energy: -10088.7417677119 LBFGS step = 0.000013231 Function value and RMS = -10088.7417677119 0.0000089024 after 1 LBFGS steps Proposed step size: 0.0000114639 New energy: -10088.7417676821 LBFGS step = 0.000011464 Function value and RMS = -10088.7417676821 0.0000042821 after 2 LBFGS steps Proposed step size: 0.0000035783 New energy: -10088.7417676533 LBFGS step = 0.000003578 Function value and RMS = -10088.7417676533 0.0000034769 after 3 LBFGS steps Proposed step size: 0.0000059695 New energy: -10088.7417677110 LBFGS step = 0.000005969 Function value and RMS = -10088.7417677110 0.0000053484 after 4 LBFGS steps Proposed step size: 0.0000096122 New energy: -10088.7417677427 LBFGS step = 0.000009612 Function value and RMS = -10088.7417677427 0.0000073252 after 5 LBFGS steps Proposed step size: 0.0000040480 New energy: -10088.7417677362 LBFGS step = 0.000004048 Function value and RMS = -10088.7417677362 0.0000045720 after 6 LBFGS steps Proposed step size: 0.0000119293 New energy: -10088.7417677138 LBFGS step = 0.000011929 Function value and RMS = -10088.7417677138 0.0000041400 after 7 LBFGS steps Proposed step size: 0.0000069924 New energy: -10088.7417676607 LBFGS step = 0.000006992 Function value and RMS = -10088.7417676607 0.0000048845 after 8 LBFGS steps Proposed step size: 0.0000188109 New energy: -10088.7417677389 LBFGS step = 0.000018811 Function value and RMS = -10088.7417677389 0.0000052018 after 9 LBFGS steps Proposed step size: 0.0000077157 New energy: -10088.7417676989 LBFGS step = 0.000007716 Function value and RMS = -10088.7417676989 0.0000061493 after 10 LBFGS steps Proposed step size: 0.0000032101 New energy: -10088.7417676579 LBFGS step = 0.000003210 Function value and RMS = -10088.7417676579 0.0000048160 after 11 LBFGS steps Proposed step size: 0.0000056131 New energy: -10088.7417677827 LBFGS step = 0.000005613 Function value and RMS = -10088.7417677827 0.0000047242 after 12 LBFGS steps Proposed step size: 0.0000094123 New energy: -10088.7417677110 LBFGS step = 0.000009412 Function value and RMS = -10088.7417677110 0.0000061040 after 13 LBFGS steps Proposed step size: 0.0000121485 New energy: -10088.7417677827 LBFGS step = 0.000012148 Function value and RMS = -10088.7417677827 0.0000048088 after 14 LBFGS steps Proposed step size: 0.0000163895 New energy: -10088.7417676765 LBFGS step = 0.000016390 Function value and RMS = -10088.7417676765 0.0000054540 after 15 LBFGS steps Proposed step size: 0.0000102999 New energy: -10088.7417677464 LBFGS step = 0.000010300 Function value and RMS = -10088.7417677464 0.0000059185 after 16 LBFGS steps Proposed step size: 0.0000052831 New energy: -10088.7417677445 LBFGS step = 0.000005283 Function value and RMS = -10088.7417677445 0.0000047214 after 17 LBFGS steps Proposed step size: 0.0000089498 New energy: -10088.7417677306 LBFGS step = 0.000008950 Function value and RMS = -10088.7417677306 0.0000056832 after 18 LBFGS steps Proposed step size: 0.0000072300 New energy: -10088.7417676449 LBFGS step = 0.000007230 Function value and RMS = -10088.7417676449 0.0000064014 after 19 LBFGS steps Proposed step size: 0.0000034958 New energy: -10088.7417676849 LBFGS step = 0.000003496 Function value and RMS = -10088.7417676849 0.0000047155 after 20 LBFGS steps Proposed step size: 0.0000162631 New energy: -10088.7417676980 LBFGS step = 0.000016263 Function value and RMS = -10088.7417676980 0.0000048155 after 21 LBFGS steps Proposed step size: 0.0000111992 New energy: -10088.7417677613 LBFGS step = 0.000011199 Function value and RMS = -10088.7417677613 0.0000081435 after 22 LBFGS steps Proposed step size: 0.0000041484 New energy: -10088.7417677753 LBFGS step = 0.000004148 Function value and RMS = -10088.7417677753 0.0000051865 after 23 LBFGS steps Proposed step size: 0.0000113185 New energy: -10088.7417677725 LBFGS step = 0.000011319 Function value and RMS = -10088.7417677725 0.0000038348 after 24 LBFGS steps Proposed step size: 0.0000060077 New energy: -10088.7417676691 LBFGS step = 0.000006008 Function value and RMS = -10088.7417676691 0.0000042293 after 25 LBFGS steps Proposed step size: 0.0000194474 New energy: -10088.7417676924 LBFGS step = 0.000019447 Function value and RMS = -10088.7417676924 0.0000136413 after 26 LBFGS steps Proposed step size: 0.0000024223 New energy: -10088.7417676905 LBFGS step = 0.000002422 Function value and RMS = -10088.7417676905 0.0000040339 after 27 LBFGS steps Proposed step size: 0.0000005624 New energy: -10088.7417676877 LBFGS step = 0.000000562 Function value and RMS = -10088.7417676877 0.0000031629 after 28 LBFGS steps Proposed step size: 0.0000058142 New energy: -10088.7417677687 LBFGS step = 0.000005814 Function value and RMS = -10088.7417677687 0.0000042474 after 29 LBFGS steps Proposed step size: 0.0000109585 New energy: -10088.7417676914 LBFGS step = 0.000010959 Function value and RMS = -10088.7417676914 0.0000087072 after 30 LBFGS steps Proposed step size: 0.0000080489 New energy: -10088.7417676849 LBFGS step = 0.000008049 Function value and RMS = -10088.7417676849 0.0000047261 after 31 LBFGS steps Proposed step size: 0.0000096709 New energy: -10088.7417677920 LBFGS step = 0.000009671 Function value and RMS = -10088.7417677920 0.0000034878 after 32 LBFGS steps Proposed step size: 0.0000077148 New energy: -10088.7417676551 LBFGS step = 0.000007715 Function value and RMS = -10088.7417676551 0.0000045019 after 33 LBFGS steps Proposed step size: 0.0000147423 New energy: -10088.7417677063 LBFGS step = 0.000014742 Function value and RMS = -10088.7417677063 0.0000083468 after 34 LBFGS steps Proposed step size: 0.0000041749 New energy: -10088.7417677026 LBFGS step = 0.000004175 Function value and RMS = -10088.7417677026 0.0000043332 after 35 LBFGS steps Proposed step size: 0.0000026182 New energy: -10088.7417677045 LBFGS step = 0.000002618 Function value and RMS = -10088.7417677045 0.0000039284 after 36 LBFGS steps Proposed step size: 0.0000051964 New energy: -10088.7417677548 LBFGS step = 0.000005196 Function value and RMS = -10088.7417677548 0.0000045124 after 37 LBFGS steps Proposed step size: 0.0000137250 New energy: -10088.7417677576 LBFGS step = 0.000013725 Function value and RMS = -10088.7417677576 0.0000098425 after 38 LBFGS steps Proposed step size: 0.0000074160 New energy: -10088.7417677427 LBFGS step = 0.000007416 Function value and RMS = -10088.7417677427 0.0000044827 after 39 LBFGS steps Proposed step size: 0.0000059812 New energy: -10088.7417676803 LBFGS step = 0.000005981 Function value and RMS = -10088.7417676803 0.0000036481 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006904975 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000036 Beginning of optimization cycle 216. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.79610 -7.79828 -7.79392 -10088.741771582514 -10088.741771574132 -10088.741767680272 Predicted gradient component = -0.0000041910 Function value and RMS = -7.7982835645 0.0001444029 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0093583786 ,factor on device: 0.0093583786 ,G norm: 0.0093583786 Proposed step size: 0.0009358379 D,D2,D3,E+,E-,E = -7.80728 -7.79828 -7.81627 -10088.741771600209 -10088.741771567613 -10088.741767680272 Predicted gradient component = -0.0000162981 New energy: -7.7982834668 LBFGS step = 0.000008758 Function value and RMS = -7.7982834668 0.0004861845 after 1 LBFGS steps Eigenvalue % change = 0.000001253 Proposed step size: 0.000006663 D,D2,D3,E+,E-,E = -7.81566 -7.79828 -7.83303 -10088.741771595553 -10088.741771580651 -10088.741767680272 Predicted gradient component = -0.0000074506 New energy: -7.7982835755 LBFGS step = 0.000006663 Function value and RMS = -7.7982835755 0.0000234416 after 2 LBFGS steps Eigenvalue % change = 0.000001394 Diagonal inverse Hessian elements = 0.0002117281 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798284 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798284 -0.000000 0.500000 0.012828 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417676812 0.0000036481 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000082730 New energy: -10088.7417676821 LBFGS step = 0.000008273 Function value and RMS = -10088.7417676821 0.0000045987 after 1 LBFGS steps Proposed step size: 0.0000130956 New energy: -10088.7417677483 LBFGS step = 0.000013096 Function value and RMS = -10088.7417677483 0.0000089888 after 2 LBFGS steps Proposed step size: 0.0000071968 New energy: -10088.7417677296 LBFGS step = 0.000007197 Function value and RMS = -10088.7417677296 0.0000049924 after 3 LBFGS steps Proposed step size: 0.0000062104 New energy: -10088.7417677203 LBFGS step = 0.000006210 Function value and RMS = -10088.7417677203 0.0000038256 after 4 LBFGS steps Proposed step size: 0.0000058672 New energy: -10088.7417677119 LBFGS step = 0.000005867 Function value and RMS = -10088.7417677119 0.0000048163 after 5 LBFGS steps Proposed step size: 0.0000115641 New energy: -10088.7417676933 LBFGS step = 0.000011564 Function value and RMS = -10088.7417676933 0.0000074499 after 6 LBFGS steps Proposed step size: 0.0000049941 New energy: -10088.7417677343 LBFGS step = 0.000004994 Function value and RMS = -10088.7417677343 0.0000042346 after 7 LBFGS steps Proposed step size: 0.0000077681 New energy: -10088.7417676728 LBFGS step = 0.000007768 Function value and RMS = -10088.7417676728 0.0000041013 after 8 LBFGS steps Proposed step size: 0.0000076942 New energy: -10088.7417677464 LBFGS step = 0.000007694 Function value and RMS = -10088.7417677464 0.0000048738 after 9 LBFGS steps Proposed step size: 0.0000184457 New energy: -10088.7417676505 LBFGS step = 0.000018446 Function value and RMS = -10088.7417676505 0.0000094469 after 10 LBFGS steps Proposed step size: 0.0000029401 New energy: -10088.7417676570 LBFGS step = 0.000002940 Function value and RMS = -10088.7417676570 0.0000040042 after 11 LBFGS steps Proposed step size: 0.0000015241 New energy: -10088.7417677632 LBFGS step = 0.000001524 Function value and RMS = -10088.7417677632 0.0000037925 after 12 LBFGS steps Proposed step size: 0.0000049889 New energy: -10088.7417677455 LBFGS step = 0.000004989 Function value and RMS = -10088.7417677455 0.0000045745 after 13 LBFGS steps Proposed step size: 0.0000135423 New energy: -10088.7417677259 LBFGS step = 0.000013542 Function value and RMS = -10088.7417677259 0.0000107654 after 14 LBFGS steps Proposed step size: 0.0000065110 New energy: -10088.7417676859 LBFGS step = 0.000006511 Function value and RMS = -10088.7417676859 0.0000047674 after 15 LBFGS steps Proposed step size: 0.0000067548 New energy: -10088.7417677566 LBFGS step = 0.000006755 Function value and RMS = -10088.7417677566 0.0000037390 after 16 LBFGS steps Proposed step size: 0.0000081869 New energy: -10088.7417677147 LBFGS step = 0.000008187 Function value and RMS = -10088.7417677147 0.0000044147 after 17 LBFGS steps Proposed step size: 0.0000127447 New energy: -10088.7417677445 LBFGS step = 0.000012745 Function value and RMS = -10088.7417677445 0.0000069224 after 18 LBFGS steps Proposed step size: 0.0000169933 New energy: -10088.7417676710 LBFGS step = 0.000016993 Function value and RMS = -10088.7417676710 0.0000053240 after 19 LBFGS steps Proposed step size: 0.0000025329 New energy: -10088.7417677119 LBFGS step = 0.000002533 Function value and RMS = -10088.7417677119 0.0000037360 after 20 LBFGS steps Proposed step size: 0.0000047559 New energy: -10088.7417677175 LBFGS step = 0.000004756 Function value and RMS = -10088.7417677175 0.0000053722 after 21 LBFGS steps Proposed step size: 0.0000073041 New energy: -10088.7417676998 LBFGS step = 0.000007304 Function value and RMS = -10088.7417676998 0.0000076745 after 22 LBFGS steps Proposed step size: 0.0000051841 New energy: -10088.7417677315 LBFGS step = 0.000005184 Function value and RMS = -10088.7417677315 0.0000050475 after 23 LBFGS steps Proposed step size: 0.0000160924 New energy: -10088.7417677464 LBFGS step = 0.000016092 Function value and RMS = -10088.7417677464 0.0000040983 after 24 LBFGS steps Proposed step size: 0.0000069948 New energy: -10088.7417677185 LBFGS step = 0.000006995 Function value and RMS = -10088.7417677185 0.0000048367 after 25 LBFGS steps Proposed step size: 0.0000154905 New energy: -10088.7417677548 LBFGS step = 0.000015490 Function value and RMS = -10088.7417677548 0.0000044072 after 26 LBFGS steps Proposed step size: 0.0000144357 New energy: -10088.7417676644 LBFGS step = 0.000014436 Function value and RMS = -10088.7417676644 0.0000125211 after 27 LBFGS steps Proposed step size: 0.0000013258 New energy: -10088.7417677864 LBFGS step = 0.000001326 Function value and RMS = -10088.7417677864 0.0000047976 after 28 LBFGS steps Proposed step size: 0.0000005084 New energy: -10088.7417676840 LBFGS step = 0.000000508 Function value and RMS = -10088.7417676840 0.0000032573 after 29 LBFGS steps Proposed step size: 0.0000048147 New energy: -10088.7417677026 LBFGS step = 0.000004815 Function value and RMS = -10088.7417677026 0.0000041568 after 30 LBFGS steps Proposed step size: 0.0000106970 New energy: -10088.7417676970 LBFGS step = 0.000010697 Function value and RMS = -10088.7417676970 0.0000049175 after 31 LBFGS steps Proposed step size: 0.0000296282 New energy: -10088.7417677306 LBFGS step = 0.000029628 Function value and RMS = -10088.7417677306 0.0000237777 after 32 LBFGS steps Proposed step size: 0.0000062320 New energy: -10088.7417677026 LBFGS step = 0.000006232 Function value and RMS = -10088.7417677026 0.0000039901 after 33 LBFGS steps Proposed step size: 0.0000012548 New energy: -10088.7417677045 LBFGS step = 0.000001255 Function value and RMS = -10088.7417677045 0.0000030385 after 34 LBFGS steps Proposed step size: 0.0000077042 New energy: -10088.7417677660 LBFGS step = 0.000007704 Function value and RMS = -10088.7417677660 0.0000038015 after 35 LBFGS steps Proposed step size: 0.0000095119 New energy: -10088.7417677278 LBFGS step = 0.000009512 Function value and RMS = -10088.7417677278 0.0000049094 after 36 LBFGS steps Proposed step size: 0.0000257069 New energy: -10088.7417677632 LBFGS step = 0.000025707 Function value and RMS = -10088.7417677632 0.0000140439 after 37 LBFGS steps Proposed step size: 0.0000032598 New energy: -10088.7417677445 LBFGS step = 0.000003260 Function value and RMS = -10088.7417677445 0.0000037030 after 38 LBFGS steps Proposed step size: 0.0000004692 New energy: -10088.7417677352 LBFGS step = 0.000000469 Function value and RMS = -10088.7417677352 0.0000032565 after 39 LBFGS steps Proposed step size: 0.0000046749 New energy: -10088.7417677110 LBFGS step = 0.000004675 Function value and RMS = -10088.7417677110 0.0000041301 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0015372816 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000041 Beginning of optimization cycle 217. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.71787 -7.79827 -7.63747 -10088.741771576926 -10088.741771562956 -10088.741767711006 Predicted gradient component = -0.0000069849 Function value and RMS = -7.7982720774 0.0000333849 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0021635858 ,factor on device: 0.0021635858 ,G norm: 0.0021635858 Proposed step size: 0.0002163586 D,D2,D3,E+,E-,E = -7.72253 -7.79827 -7.64678 -10088.741771571338 -10088.741771573201 -10088.741767711006 Predicted gradient component = 0.0000009313 New energy: -7.7982720899 LBFGS step = 0.000000468 Function value and RMS = -7.7982720899 0.0000226363 after 1 LBFGS steps Eigenvalue % change = 0.000000161 Diagonal inverse Hessian elements = 0.0002196146 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798272 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798272 -0.000000 0.500000 0.000334 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677194 0.0000041301 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000104832 New energy: -10088.7417677091 LBFGS step = 0.000010483 Function value and RMS = -10088.7417677091 0.0000086116 after 1 LBFGS steps Proposed step size: 0.0000093886 New energy: -10088.7417677455 LBFGS step = 0.000009389 Function value and RMS = -10088.7417677455 0.0000042354 after 2 LBFGS steps Proposed step size: 0.0000077273 New energy: -10088.7417677268 LBFGS step = 0.000007727 Function value and RMS = -10088.7417677268 0.0000033953 after 3 LBFGS steps Proposed step size: 0.0000094316 New energy: -10088.7417677399 LBFGS step = 0.000009432 Function value and RMS = -10088.7417677399 0.0000043678 after 4 LBFGS steps Proposed step size: 0.0000129402 New energy: -10088.7417677343 LBFGS step = 0.000012940 Function value and RMS = -10088.7417677343 0.0000081287 after 5 LBFGS steps Proposed step size: 0.0000028049 New energy: -10088.7417677455 LBFGS step = 0.000002805 Function value and RMS = -10088.7417677455 0.0000040898 after 6 LBFGS steps Proposed step size: 0.0000018982 New energy: -10088.7417676747 LBFGS step = 0.000001898 Function value and RMS = -10088.7417676747 0.0000034890 after 7 LBFGS steps Proposed step size: 0.0000036473 New energy: -10088.7417677222 LBFGS step = 0.000003647 Function value and RMS = -10088.7417677222 0.0000042162 after 8 LBFGS steps Proposed step size: 0.0000114159 New energy: -10088.7417676896 LBFGS step = 0.000011416 Function value and RMS = -10088.7417676896 0.0000081757 after 9 LBFGS steps Proposed step size: 0.0000108685 New energy: -10088.7417676719 LBFGS step = 0.000010868 Function value and RMS = -10088.7417676719 0.0000045379 after 10 LBFGS steps Proposed step size: 0.0000064258 New energy: -10088.7417677306 LBFGS step = 0.000006426 Function value and RMS = -10088.7417677306 0.0000035013 after 11 LBFGS steps Proposed step size: 0.0000098718 New energy: -10088.7417677334 LBFGS step = 0.000009872 Function value and RMS = -10088.7417677334 0.0000049083 after 12 LBFGS steps Proposed step size: 0.0000103834 New energy: -10088.7417677362 LBFGS step = 0.000010383 Function value and RMS = -10088.7417677362 0.0000071107 after 13 LBFGS steps Proposed step size: 0.0000021729 New energy: -10088.7417677119 LBFGS step = 0.000002173 Function value and RMS = -10088.7417677119 0.0000044600 after 14 LBFGS steps Proposed step size: 0.0000064024 New energy: -10088.7417676654 LBFGS step = 0.000006402 Function value and RMS = -10088.7417676654 0.0000037534 after 15 LBFGS steps Proposed step size: 0.0000052238 New energy: -10088.7417677343 LBFGS step = 0.000005224 Function value and RMS = -10088.7417677343 0.0000041744 after 16 LBFGS steps Proposed step size: 0.0000198803 New energy: -10088.7417677864 LBFGS step = 0.000019880 Function value and RMS = -10088.7417677864 0.0000107158 after 17 LBFGS steps Proposed step size: 0.0000032901 New energy: -10088.7417677278 LBFGS step = 0.000003290 Function value and RMS = -10088.7417677278 0.0000037693 after 18 LBFGS steps Proposed step size: 0.0000005839 New energy: -10088.7417677268 LBFGS step = 0.000000584 Function value and RMS = -10088.7417677268 0.0000035129 after 19 LBFGS steps Proposed step size: 0.0000058078 New energy: -10088.7417677818 LBFGS step = 0.000005808 Function value and RMS = -10088.7417677818 0.0000045516 after 20 LBFGS steps Proposed step size: 0.0000134113 New energy: -10088.7417676989 LBFGS step = 0.000013411 Function value and RMS = -10088.7417676989 0.0000127838 after 21 LBFGS steps Proposed step size: 0.0000020679 New energy: -10088.7417677436 LBFGS step = 0.000002068 Function value and RMS = -10088.7417677436 0.0000046379 after 22 LBFGS steps Proposed step size: 0.0000042206 New energy: -10088.7417677278 LBFGS step = 0.000004221 Function value and RMS = -10088.7417677278 0.0000031599 after 23 LBFGS steps Proposed step size: 0.0000072027 New energy: -10088.7417677762 LBFGS step = 0.000007203 Function value and RMS = -10088.7417677762 0.0000040577 after 24 LBFGS steps Proposed step size: 0.0000090925 New energy: -10088.7417677063 LBFGS step = 0.000009092 Function value and RMS = -10088.7417677063 0.0000044372 after 25 LBFGS steps Proposed step size: 0.0000246336 New energy: -10088.7417677194 LBFGS step = 0.000024634 Function value and RMS = -10088.7417677194 0.0000185221 after 26 LBFGS steps Proposed step size: 0.0000050798 New energy: -10088.7417677352 LBFGS step = 0.000005080 Function value and RMS = -10088.7417677352 0.0000039830 after 27 LBFGS steps Proposed step size: 0.0000008057 New energy: -10088.7417677892 LBFGS step = 0.000000806 Function value and RMS = -10088.7417677892 0.0000027468 after 28 LBFGS steps Proposed step size: 0.0000039317 New energy: -10088.7417676849 LBFGS step = 0.000003932 Function value and RMS = -10088.7417676849 0.0000035606 after 29 LBFGS steps Proposed step size: 0.0000078809 New energy: -10088.7417677091 LBFGS step = 0.000007881 Function value and RMS = -10088.7417677091 0.0000042758 after 30 LBFGS steps Proposed step size: 0.0000237061 New energy: -10088.7417677771 LBFGS step = 0.000023706 Function value and RMS = -10088.7417677771 0.0000149583 after 31 LBFGS steps Proposed step size: 0.0000035605 New energy: -10088.7417677101 LBFGS step = 0.000003561 Function value and RMS = -10088.7417677101 0.0000031869 after 32 LBFGS steps Proposed step size: 0.0000008656 New energy: -10088.7417677678 LBFGS step = 0.000000866 Function value and RMS = -10088.7417677678 0.0000027110 after 33 LBFGS steps Proposed step size: 0.0000053582 New energy: -10088.7417677585 LBFGS step = 0.000005358 Function value and RMS = -10088.7417677585 0.0000035645 after 34 LBFGS steps Proposed step size: 0.0000074886 New energy: -10088.7417677427 LBFGS step = 0.000007489 Function value and RMS = -10088.7417677427 0.0000054399 after 35 LBFGS steps Proposed step size: 0.0000132348 New energy: -10088.7417677371 LBFGS step = 0.000013235 Function value and RMS = -10088.7417677371 0.0000051477 after 36 LBFGS steps Proposed step size: 0.0000014452 New energy: -10088.7417676365 LBFGS step = 0.000001445 Function value and RMS = -10088.7417676365 0.0000029440 after 37 LBFGS steps Proposed step size: 0.0000021810 New energy: -10088.7417677809 LBFGS step = 0.000002181 Function value and RMS = -10088.7417677809 0.0000035755 after 38 LBFGS steps Proposed step size: 0.0000045757 New energy: -10088.7417676710 LBFGS step = 0.000004576 Function value and RMS = -10088.7417676710 0.0000044104 after 39 LBFGS steps Proposed step size: 0.0000122329 New energy: -10088.7417677110 LBFGS step = 0.000012233 Function value and RMS = -10088.7417677110 0.0000054846 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009439471 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000055 Beginning of optimization cycle 218. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81659 -7.79828 -7.83490 -10088.741771584377 -10088.741771654226 -10088.741767711006 Predicted gradient component = 0.0000349246 Function value and RMS = -7.7982802129 0.0000452288 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0029311600 ,factor on device: 0.0029311600 ,G norm: 0.0029311600 Proposed step size: 0.0002931160 D,D2,D3,E+,E-,E = -7.81100 -7.79828 -7.82372 -10088.741771587171 -10088.741771645844 -10088.741767711006 Predicted gradient component = 0.0000293367 New energy: -7.7982802310 LBFGS step = 0.000000859 Function value and RMS = -7.7982802310 0.0000268272 after 1 LBFGS steps Eigenvalue % change = 0.000000232 Diagonal inverse Hessian elements = 0.0002154351 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798280 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798280 0.000000 0.500000 0.010142 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677315 0.0000054846 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000064660 New energy: -10088.7417677287 LBFGS step = 0.000006466 Function value and RMS = -10088.7417677287 0.0000042900 after 1 LBFGS steps Proposed step size: 0.0000036241 New energy: -10088.7417677622 LBFGS step = 0.000003624 Function value and RMS = -10088.7417677622 0.0000035454 after 2 LBFGS steps Proposed step size: 0.0000045214 New energy: -10088.7417677063 LBFGS step = 0.000004521 Function value and RMS = -10088.7417677063 0.0000038152 after 3 LBFGS steps Proposed step size: 0.0000081536 New energy: -10088.7417676793 LBFGS step = 0.000008154 Function value and RMS = -10088.7417676793 0.0000065875 after 4 LBFGS steps Proposed step size: 0.0000051853 New energy: -10088.7417676942 LBFGS step = 0.000005185 Function value and RMS = -10088.7417676942 0.0000036928 after 5 LBFGS steps Proposed step size: 0.0000044762 New energy: -10088.7417677920 LBFGS step = 0.000004476 Function value and RMS = -10088.7417677920 0.0000031845 after 6 LBFGS steps Proposed step size: 0.0000050135 New energy: -10088.7417676831 LBFGS step = 0.000005014 Function value and RMS = -10088.7417676831 0.0000043054 after 7 LBFGS steps Proposed step size: 0.0000083696 New energy: -10088.7417677622 LBFGS step = 0.000008370 Function value and RMS = -10088.7417677622 0.0000048864 after 8 LBFGS steps Proposed step size: 0.0000054786 New energy: -10088.7417677529 LBFGS step = 0.000005479 Function value and RMS = -10088.7417677529 0.0000034150 after 9 LBFGS steps Proposed step size: 0.0000069069 New energy: -10088.7417677166 LBFGS step = 0.000006907 Function value and RMS = -10088.7417677166 0.0000038287 after 10 LBFGS steps Proposed step size: 0.0000048895 New energy: -10088.7417677529 LBFGS step = 0.000004890 Function value and RMS = -10088.7417677529 0.0000047877 after 11 LBFGS steps Proposed step size: 0.0000030699 New energy: -10088.7417676682 LBFGS step = 0.000003070 Function value and RMS = -10088.7417676682 0.0000038089 after 12 LBFGS steps Proposed step size: 0.0000094897 New energy: -10088.7417677594 LBFGS step = 0.000009490 Function value and RMS = -10088.7417677594 0.0000053075 after 13 LBFGS steps Proposed step size: 0.0000046647 New energy: -10088.7417677520 LBFGS step = 0.000004665 Function value and RMS = -10088.7417677520 0.0000044427 after 14 LBFGS steps Proposed step size: 0.0000016059 New energy: -10088.7417677268 LBFGS step = 0.000001606 Function value and RMS = -10088.7417677268 0.0000036690 after 15 LBFGS steps Proposed step size: 0.0000100597 New energy: -10088.7417676980 LBFGS step = 0.000010060 Function value and RMS = -10088.7417676980 0.0000054111 after 16 LBFGS steps Proposed step size: 0.0000066924 New energy: -10088.7417677268 LBFGS step = 0.000006692 Function value and RMS = -10088.7417677268 0.0000060886 after 17 LBFGS steps Proposed step size: 0.0000002400 New energy: -10088.7417676626 LBFGS step = 0.000000240 Function value and RMS = -10088.7417676626 0.0000035286 after 18 LBFGS steps Proposed step size: 0.0000030682 New energy: -10088.7417677063 LBFGS step = 0.000003068 Function value and RMS = -10088.7417677063 0.0000027791 after 19 LBFGS steps Proposed step size: 0.0000052952 New energy: -10088.7417676942 LBFGS step = 0.000005295 Function value and RMS = -10088.7417676942 0.0000037356 after 20 LBFGS steps Proposed step size: 0.0000099256 New energy: -10088.7417677138 LBFGS step = 0.000009926 Function value and RMS = -10088.7417677138 0.0000052487 after 21 LBFGS steps Proposed step size: 0.0000175579 New energy: -10088.7417677771 LBFGS step = 0.000017558 Function value and RMS = -10088.7417677771 0.0000081038 after 22 LBFGS steps Proposed step size: 0.0000029302 New energy: -10088.7417677073 LBFGS step = 0.000002930 Function value and RMS = -10088.7417677073 0.0000027434 after 23 LBFGS steps Proposed step size: 0.0000005440 New energy: -10088.7417677138 LBFGS step = 0.000000544 Function value and RMS = -10088.7417677138 0.0000029003 after 24 LBFGS steps Proposed step size: 0.0000028016 New energy: -10088.7417676812 LBFGS step = 0.000002802 Function value and RMS = -10088.7417676812 0.0000037633 after 25 LBFGS steps Proposed step size: 0.0000074322 New energy: -10088.7417676868 LBFGS step = 0.000007432 Function value and RMS = -10088.7417676868 0.0000076816 after 26 LBFGS steps Proposed step size: 0.0000080624 New energy: -10088.7417676998 LBFGS step = 0.000008062 Function value and RMS = -10088.7417676998 0.0000035845 after 27 LBFGS steps Proposed step size: 0.0000055185 New energy: -10088.7417677119 LBFGS step = 0.000005518 Function value and RMS = -10088.7417677119 0.0000027787 after 28 LBFGS steps Proposed step size: 0.0000068275 New energy: -10088.7417677343 LBFGS step = 0.000006828 Function value and RMS = -10088.7417677343 0.0000039265 after 29 LBFGS steps Proposed step size: 0.0000083057 New energy: -10088.7417678107 LBFGS step = 0.000008306 Function value and RMS = -10088.7417678107 0.0000060277 after 30 LBFGS steps Proposed step size: 0.0000031612 New energy: -10088.7417676514 LBFGS step = 0.000003161 Function value and RMS = -10088.7417676514 0.0000038081 after 31 LBFGS steps Proposed step size: 0.0000035815 New energy: -10088.7417677138 LBFGS step = 0.000003582 Function value and RMS = -10088.7417677138 0.0000030527 after 32 LBFGS steps Proposed step size: 0.0000033413 New energy: -10088.7417677734 LBFGS step = 0.000003341 Function value and RMS = -10088.7417677734 0.0000042868 after 33 LBFGS steps Proposed step size: 0.0000055127 New energy: -10088.7417676942 LBFGS step = 0.000005513 Function value and RMS = -10088.7417676942 0.0000040548 after 34 LBFGS steps Proposed step size: 0.0000093272 New energy: -10088.7417676905 LBFGS step = 0.000009327 Function value and RMS = -10088.7417676905 0.0000047040 after 35 LBFGS steps Proposed step size: 0.0000126096 New energy: -10088.7417677874 LBFGS step = 0.000012610 Function value and RMS = -10088.7417677874 0.0000056827 after 36 LBFGS steps Proposed step size: 0.0000005376 New energy: -10088.7417676980 LBFGS step = 0.000000538 Function value and RMS = -10088.7417676980 0.0000032961 after 37 LBFGS steps Proposed step size: 0.0000019773 New energy: -10088.7417677585 LBFGS step = 0.000001977 Function value and RMS = -10088.7417677585 0.0000035000 after 38 LBFGS steps Proposed step size: 0.0000052650 New energy: -10088.7417677697 LBFGS step = 0.000005265 Function value and RMS = -10088.7417677697 0.0000045377 after 39 LBFGS steps Proposed step size: 0.0000123594 New energy: -10088.7417677473 LBFGS step = 0.000012359 Function value and RMS = -10088.7417677473 0.0000077595 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005917907 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000078 Beginning of optimization cycle 219. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.69831 -7.79828 -7.59835 -10088.741771581583 -10088.741771611385 -10088.741767747328 Predicted gradient component = 0.0000149012 Function value and RMS = -7.7982786174 0.0000436857 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0028311587 ,factor on device: 0.0028311587 ,G norm: 0.0028311587 Proposed step size: 0.0002831159 D,D2,D3,E+,E-,E = -7.72066 -7.79828 -7.64305 -10088.741771598347 -10088.741771616973 -10088.741767747328 Predicted gradient component = 0.0000093132 New energy: -7.7982786224 LBFGS step = 0.000000802 Function value and RMS = -7.7982786224 0.0000252251 after 1 LBFGS steps Eigenvalue % change = 0.000000064 Diagonal inverse Hessian elements = 0.0002224623 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798279 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798279 -0.000000 0.500000 0.005038 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677408 0.0000077595 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000032488 New energy: -10088.7417677417 LBFGS step = 0.000003249 Function value and RMS = -10088.7417677417 0.0000033341 after 1 LBFGS steps Proposed step size: 0.0000034188 New energy: -10088.7417677045 LBFGS step = 0.000003419 Function value and RMS = -10088.7417677045 0.0000032928 after 2 LBFGS steps Proposed step size: 0.0000055873 New energy: -10088.7417677315 LBFGS step = 0.000005587 Function value and RMS = -10088.7417677315 0.0000039868 after 3 LBFGS steps Proposed step size: 0.0000109308 New energy: -10088.7417676914 LBFGS step = 0.000010931 Function value and RMS = -10088.7417676914 0.0000079144 after 4 LBFGS steps Proposed step size: 0.0000071652 New energy: -10088.7417677855 LBFGS step = 0.000007165 Function value and RMS = -10088.7417677855 0.0000036987 after 5 LBFGS steps Proposed step size: 0.0000023521 New energy: -10088.7417678172 LBFGS step = 0.000002352 Function value and RMS = -10088.7417678172 0.0000029216 after 6 LBFGS steps Proposed step size: 0.0000043442 New energy: -10088.7417677678 LBFGS step = 0.000004344 Function value and RMS = -10088.7417677678 0.0000038981 after 7 LBFGS steps Proposed step size: 0.0000077676 New energy: -10088.7417677119 LBFGS step = 0.000007768 Function value and RMS = -10088.7417677119 0.0000065314 after 8 LBFGS steps Proposed step size: 0.0000047022 New energy: -10088.7417677538 LBFGS step = 0.000004702 Function value and RMS = -10088.7417677538 0.0000038458 after 9 LBFGS steps Proposed step size: 0.0000073095 New energy: -10088.7417677706 LBFGS step = 0.000007310 Function value and RMS = -10088.7417677706 0.0000030301 after 10 LBFGS steps Proposed step size: 0.0000056834 New energy: -10088.7417677920 LBFGS step = 0.000005683 Function value and RMS = -10088.7417677920 0.0000040169 after 11 LBFGS steps Proposed step size: 0.0000105690 New energy: -10088.7417677818 LBFGS step = 0.000010569 Function value and RMS = -10088.7417677818 0.0000049894 after 12 LBFGS steps Proposed step size: 0.0000062517 New energy: -10088.7417676989 LBFGS step = 0.000006252 Function value and RMS = -10088.7417676989 0.0000037839 after 13 LBFGS steps Proposed step size: 0.0000055637 New energy: -10088.7417677771 LBFGS step = 0.000005564 Function value and RMS = -10088.7417677771 0.0000035974 after 14 LBFGS steps Proposed step size: 0.0000049735 New energy: -10088.7417677222 LBFGS step = 0.000004973 Function value and RMS = -10088.7417677222 0.0000048090 after 15 LBFGS steps Proposed step size: 0.0000040935 New energy: -10088.7417677864 LBFGS step = 0.000004093 Function value and RMS = -10088.7417677864 0.0000037896 after 16 LBFGS steps Proposed step size: 0.0000088432 New energy: -10088.7417677352 LBFGS step = 0.000008843 Function value and RMS = -10088.7417677352 0.0000036144 after 17 LBFGS steps Proposed step size: 0.0000081903 New energy: -10088.7417677986 LBFGS step = 0.000008190 Function value and RMS = -10088.7417677986 0.0000048381 after 18 LBFGS steps Proposed step size: 0.0000055658 New energy: -10088.7417676719 LBFGS step = 0.000005566 Function value and RMS = -10088.7417676719 0.0000035268 after 19 LBFGS steps Proposed step size: 0.0000074718 New energy: -10088.7417677436 LBFGS step = 0.000007472 Function value and RMS = -10088.7417677436 0.0000034604 after 20 LBFGS steps Proposed step size: 0.0000050196 New energy: -10088.7417677548 LBFGS step = 0.000005020 Function value and RMS = -10088.7417677548 0.0000043685 after 21 LBFGS steps Proposed step size: 0.0000041695 New energy: -10088.7417677669 LBFGS step = 0.000004169 Function value and RMS = -10088.7417677669 0.0000035874 after 22 LBFGS steps Proposed step size: 0.0000064670 New energy: -10088.7417677660 LBFGS step = 0.000006467 Function value and RMS = -10088.7417677660 0.0000041210 after 23 LBFGS steps Proposed step size: 0.0000048690 New energy: -10088.7417677809 LBFGS step = 0.000004869 Function value and RMS = -10088.7417677809 0.0000036221 after 24 LBFGS steps Proposed step size: 0.0000058450 New energy: -10088.7417677091 LBFGS step = 0.000005845 Function value and RMS = -10088.7417677091 0.0000036061 after 25 LBFGS steps Proposed step size: 0.0000104705 New energy: -10088.7417677129 LBFGS step = 0.000010471 Function value and RMS = -10088.7417677129 0.0000054117 after 26 LBFGS steps Proposed step size: 0.0000041445 New energy: -10088.7417676579 LBFGS step = 0.000004144 Function value and RMS = -10088.7417676579 0.0000033708 after 27 LBFGS steps Proposed step size: 0.0000044791 New energy: -10088.7417676877 LBFGS step = 0.000004479 Function value and RMS = -10088.7417676877 0.0000034835 after 28 LBFGS steps Proposed step size: 0.0000061857 New energy: -10088.7417677222 LBFGS step = 0.000006186 Function value and RMS = -10088.7417677222 0.0000042574 after 29 LBFGS steps Proposed step size: 0.0000110467 New energy: -10088.7417677408 LBFGS step = 0.000011047 Function value and RMS = -10088.7417677408 0.0000070135 after 30 LBFGS steps Proposed step size: 0.0000024688 New energy: -10088.7417677650 LBFGS step = 0.000002469 Function value and RMS = -10088.7417677650 0.0000034616 after 31 LBFGS steps Proposed step size: 0.0000035127 New energy: -10088.7417676775 LBFGS step = 0.000003513 Function value and RMS = -10088.7417676775 0.0000033181 after 32 LBFGS steps Proposed step size: 0.0000053925 New energy: -10088.7417677734 LBFGS step = 0.000005392 Function value and RMS = -10088.7417677734 0.0000038015 after 33 LBFGS steps Proposed step size: 0.0000115990 New energy: -10088.7417676952 LBFGS step = 0.000011599 Function value and RMS = -10088.7417676952 0.0000079234 after 34 LBFGS steps Proposed step size: 0.0000087761 New energy: -10088.7417677063 LBFGS step = 0.000008776 Function value and RMS = -10088.7417677063 0.0000035945 after 35 LBFGS steps Proposed step size: 0.0000040624 New energy: -10088.7417677017 LBFGS step = 0.000004062 Function value and RMS = -10088.7417677017 0.0000028865 after 36 LBFGS steps Proposed step size: 0.0000055721 New energy: -10088.7417678107 LBFGS step = 0.000005572 Function value and RMS = -10088.7417678107 0.0000040663 after 37 LBFGS steps Proposed step size: 0.0000090857 New energy: -10088.7417677101 LBFGS step = 0.000009086 Function value and RMS = -10088.7417677101 0.0000072764 after 38 LBFGS steps Proposed step size: 0.0000029836 New energy: -10088.7417676654 LBFGS step = 0.000002984 Function value and RMS = -10088.7417676654 0.0000039350 after 39 LBFGS steps Proposed step size: 0.0000053850 New energy: -10088.7417677138 LBFGS step = 0.000005385 Function value and RMS = -10088.7417677138 0.0000031631 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006812760 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000032 Beginning of optimization cycle 220. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81380 -7.79829 -7.82930 -10088.741771630943 -10088.741771610454 -10088.741767713800 Predicted gradient component = -0.0000102445 Function value and RMS = -7.7982887153 0.0000731144 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0047383532 ,factor on device: 0.0047383532 ,G norm: 0.0047383532 Proposed step size: 0.0004738353 D,D2,D3,E+,E-,E = -7.81193 -7.79829 -7.82558 -10088.741771611385 -10088.741771628149 -10088.741767713800 Predicted gradient component = 0.0000083819 New energy: -7.7982887186 LBFGS step = 0.000002245 Function value and RMS = -7.7982887186 0.0000832610 after 1 LBFGS steps Eigenvalue % change = 0.000000042 Diagonal inverse Hessian elements = 0.0002197291 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798289 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798289 -0.000000 0.500000 0.005646 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677119 0.0000031631 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000045823 New energy: -10088.7417677548 LBFGS step = 0.000004582 Function value and RMS = -10088.7417677548 0.0000036403 after 1 LBFGS steps Proposed step size: 0.0000129956 New energy: -10088.7417677408 LBFGS step = 0.000012996 Function value and RMS = -10088.7417677408 0.0000081349 after 2 LBFGS steps Proposed step size: 0.0000088794 New energy: -10088.7417677157 LBFGS step = 0.000008879 Function value and RMS = -10088.7417677157 0.0000036996 after 3 LBFGS steps Proposed step size: 0.0000017413 New energy: -10088.7417677566 LBFGS step = 0.000001741 Function value and RMS = -10088.7417677566 0.0000029401 after 4 LBFGS steps Proposed step size: 0.0000046621 New energy: -10088.7417677538 LBFGS step = 0.000004662 Function value and RMS = -10088.7417677538 0.0000038009 after 5 LBFGS steps Proposed step size: 0.0000088815 New energy: -10088.7417677585 LBFGS step = 0.000008881 Function value and RMS = -10088.7417677585 0.0000076085 after 6 LBFGS steps Proposed step size: 0.0000022302 New energy: -10088.7417677455 LBFGS step = 0.000002230 Function value and RMS = -10088.7417677455 0.0000038632 after 7 LBFGS steps Proposed step size: 0.0000054708 New energy: -10088.7417677101 LBFGS step = 0.000005471 Function value and RMS = -10088.7417677101 0.0000029678 after 8 LBFGS steps Proposed step size: 0.0000053357 New energy: -10088.7417677054 LBFGS step = 0.000005336 Function value and RMS = -10088.7417677054 0.0000035233 after 9 LBFGS steps Proposed step size: 0.0000110056 New energy: -10088.7417677343 LBFGS step = 0.000011006 Function value and RMS = -10088.7417677343 0.0000050171 after 10 LBFGS steps Proposed step size: 0.0000194010 New energy: -10088.7417677669 LBFGS step = 0.000019401 Function value and RMS = -10088.7417677669 0.0000096388 after 11 LBFGS steps Proposed step size: 0.0000048769 New energy: -10088.7417677473 LBFGS step = 0.000004877 Function value and RMS = -10088.7417677473 0.0000029030 after 12 LBFGS steps Proposed step size: 0.0000011637 New energy: -10088.7417676747 LBFGS step = 0.000001164 Function value and RMS = -10088.7417676747 0.0000027427 after 13 LBFGS steps Proposed step size: 0.0000024067 New energy: -10088.7417676868 LBFGS step = 0.000002407 Function value and RMS = -10088.7417676868 0.0000036650 after 14 LBFGS steps Proposed step size: 0.0000084305 New energy: -10088.7417677687 LBFGS step = 0.000008431 Function value and RMS = -10088.7417677687 0.0000070465 after 15 LBFGS steps Proposed step size: 0.0000099859 New energy: -10088.7417678023 LBFGS step = 0.000009986 Function value and RMS = -10088.7417678023 0.0000038328 after 16 LBFGS steps Proposed step size: 0.0000068234 New energy: -10088.7417677548 LBFGS step = 0.000006823 Function value and RMS = -10088.7417677548 0.0000028803 after 17 LBFGS steps Proposed step size: 0.0000092139 New energy: -10088.7417677073 LBFGS step = 0.000009214 Function value and RMS = -10088.7417677073 0.0000038352 after 18 LBFGS steps Proposed step size: 0.0000101202 New energy: -10088.7417677147 LBFGS step = 0.000010120 Function value and RMS = -10088.7417677147 0.0000065824 after 19 LBFGS steps Proposed step size: 0.0000022113 New energy: -10088.7417676849 LBFGS step = 0.000002211 Function value and RMS = -10088.7417676849 0.0000039677 after 20 LBFGS steps Proposed step size: 0.0000028625 New energy: -10088.7417677529 LBFGS step = 0.000002862 Function value and RMS = -10088.7417677529 0.0000030860 after 21 LBFGS steps Proposed step size: 0.0000033180 New energy: -10088.7417677073 LBFGS step = 0.000003318 Function value and RMS = -10088.7417677073 0.0000034984 after 22 LBFGS steps Proposed step size: 0.0000114758 New energy: -10088.7417677073 LBFGS step = 0.000011476 Function value and RMS = -10088.7417677073 0.0000076161 after 23 LBFGS steps Proposed step size: 0.0000059502 New energy: -10088.7417677231 LBFGS step = 0.000005950 Function value and RMS = -10088.7417677231 0.0000034515 after 24 LBFGS steps Proposed step size: 0.0000031513 New energy: -10088.7417677268 LBFGS step = 0.000003151 Function value and RMS = -10088.7417677268 0.0000029508 after 25 LBFGS steps Proposed step size: 0.0000067472 New energy: -10088.7417677017 LBFGS step = 0.000006747 Function value and RMS = -10088.7417677017 0.0000036057 after 26 LBFGS steps Proposed step size: 0.0000098408 New energy: -10088.7417677054 LBFGS step = 0.000009841 Function value and RMS = -10088.7417677054 0.0000069521 after 27 LBFGS steps Proposed step size: 0.0000033250 New energy: -10088.7417676821 LBFGS step = 0.000003325 Function value and RMS = -10088.7417676821 0.0000036669 after 28 LBFGS steps Proposed step size: 0.0000036822 New energy: -10088.7417677585 LBFGS step = 0.000003682 Function value and RMS = -10088.7417677585 0.0000027358 after 29 LBFGS steps Proposed step size: 0.0000033339 New energy: -10088.7417677538 LBFGS step = 0.000003334 Function value and RMS = -10088.7417677538 0.0000031828 after 30 LBFGS steps Proposed step size: 0.0000092720 New energy: -10088.7417677157 LBFGS step = 0.000009272 Function value and RMS = -10088.7417677157 0.0000062598 after 31 LBFGS steps Proposed step size: 0.0000073057 New energy: -10088.7417676579 LBFGS step = 0.000007306 Function value and RMS = -10088.7417676579 0.0000035877 after 32 LBFGS steps Proposed step size: 0.0000032261 New energy: -10088.7417677147 LBFGS step = 0.000003226 Function value and RMS = -10088.7417677147 0.0000028852 after 33 LBFGS steps Proposed step size: 0.0000069154 New energy: -10088.7417676384 LBFGS step = 0.000006915 Function value and RMS = -10088.7417676384 0.0000037969 after 34 LBFGS steps Proposed step size: 0.0000086068 New energy: -10088.7417677846 LBFGS step = 0.000008607 Function value and RMS = -10088.7417677846 0.0000075060 after 35 LBFGS steps Proposed step size: 0.0000015521 New energy: -10088.7417677296 LBFGS step = 0.000001552 Function value and RMS = -10088.7417677296 0.0000037557 after 36 LBFGS steps Proposed step size: 0.0000039939 New energy: -10088.7417677101 LBFGS step = 0.000003994 Function value and RMS = -10088.7417677101 0.0000028599 after 37 LBFGS steps Proposed step size: 0.0000044842 New energy: -10088.7417677185 LBFGS step = 0.000004484 Function value and RMS = -10088.7417677185 0.0000033298 after 38 LBFGS steps Proposed step size: 0.0000091617 New energy: -10088.7417677678 LBFGS step = 0.000009162 Function value and RMS = -10088.7417677678 0.0000037131 after 39 LBFGS steps Proposed step size: 0.0000199994 New energy: -10088.7417677315 LBFGS step = 0.000019999 Function value and RMS = -10088.7417677315 0.0000178149 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003897973 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000178 Beginning of optimization cycle 221. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80541 -7.79829 -7.81254 -10088.741771617904 -10088.741771650501 -10088.741767731495 Predicted gradient component = 0.0000162981 Function value and RMS = -7.7982911598 0.0000299381 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0019402136 ,factor on device: 0.0019402136 ,G norm: 0.0019402136 Proposed step size: 0.0001940214 D,D2,D3,E+,E-,E = -7.77375 -7.79829 -7.74921 -10088.741771595553 -10088.741771641187 -10088.741767731495 Predicted gradient component = 0.0000228174 New energy: -7.7982911564 LBFGS step = 0.000000376 Function value and RMS = -7.7982911564 0.0000260485 after 1 LBFGS steps Eigenvalue % change = 0.000000043 Diagonal inverse Hessian elements = 0.0003467389 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798291 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798291 0.000000 0.500000 0.011121 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677073 0.0000178149 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000039686 New energy: -10088.7417676775 LBFGS step = 0.000003969 Function value and RMS = -10088.7417676775 0.0000033061 after 1 LBFGS steps Proposed step size: 0.0000002659 New energy: -10088.7417677315 LBFGS step = 0.000000266 Function value and RMS = -10088.7417677315 0.0000024260 after 2 LBFGS steps Proposed step size: 0.0000050543 New energy: -10088.7417677445 LBFGS step = 0.000005054 Function value and RMS = -10088.7417677445 0.0000030494 after 3 LBFGS steps Proposed step size: 0.0000076776 New energy: -10088.7417677222 LBFGS step = 0.000007678 Function value and RMS = -10088.7417677222 0.0000043323 after 4 LBFGS steps Proposed step size: 0.0000169361 New energy: -10088.7417676849 LBFGS step = 0.000016936 Function value and RMS = -10088.7417676849 0.0000062539 after 5 LBFGS steps Proposed step size: 0.0000005447 New energy: -10088.7417677604 LBFGS step = 0.000000545 Function value and RMS = -10088.7417677604 0.0000027582 after 6 LBFGS steps Proposed step size: 0.0000011110 New energy: -10088.7417677660 LBFGS step = 0.000001111 Function value and RMS = -10088.7417677660 0.0000030011 after 7 LBFGS steps Proposed step size: 0.0000037850 New energy: -10088.7417676877 LBFGS step = 0.000003785 Function value and RMS = -10088.7417676877 0.0000037846 after 8 LBFGS steps Proposed step size: 0.0000100676 New energy: -10088.7417677278 LBFGS step = 0.000010068 Function value and RMS = -10088.7417677278 0.0000090528 after 9 LBFGS steps Proposed step size: 0.0000027527 New energy: -10088.7417677380 LBFGS step = 0.000002753 Function value and RMS = -10088.7417677380 0.0000030474 after 10 LBFGS steps Proposed step size: 0.0000024779 New energy: -10088.7417677017 LBFGS step = 0.000002478 Function value and RMS = -10088.7417677017 0.0000024981 after 11 LBFGS steps Proposed step size: 0.0000047346 New energy: -10088.7417676849 LBFGS step = 0.000004735 Function value and RMS = -10088.7417676849 0.0000031406 after 12 LBFGS steps Proposed step size: 0.0000074674 New energy: -10088.7417676961 LBFGS step = 0.000007467 Function value and RMS = -10088.7417676961 0.0000040938 after 13 LBFGS steps Proposed step size: 0.0000148105 New energy: -10088.7417677222 LBFGS step = 0.000014811 Function value and RMS = -10088.7417677222 0.0000079741 after 14 LBFGS steps Proposed step size: 0.0000016942 New energy: -10088.7417677594 LBFGS step = 0.000001694 Function value and RMS = -10088.7417677594 0.0000027832 after 15 LBFGS steps Proposed step size: 0.0000006295 New energy: -10088.7417677408 LBFGS step = 0.000000629 Function value and RMS = -10088.7417677408 0.0000027477 after 16 LBFGS steps Proposed step size: 0.0000023231 New energy: -10088.7417677389 LBFGS step = 0.000002323 Function value and RMS = -10088.7417677389 0.0000034630 after 17 LBFGS steps Proposed step size: 0.0000073896 New energy: -10088.7417677362 LBFGS step = 0.000007390 Function value and RMS = -10088.7417677362 0.0000056522 after 18 LBFGS steps Proposed step size: 0.0000116031 New energy: -10088.7417677063 LBFGS step = 0.000011603 Function value and RMS = -10088.7417677063 0.0000040359 after 19 LBFGS steps Proposed step size: 0.0000045240 New energy: -10088.7417676719 LBFGS step = 0.000004524 Function value and RMS = -10088.7417676719 0.0000028023 after 20 LBFGS steps Proposed step size: 0.0000077315 New energy: -10088.7417677939 LBFGS step = 0.000007732 Function value and RMS = -10088.7417677939 0.0000039616 after 21 LBFGS steps Proposed step size: 0.0000049917 New energy: -10088.7417676942 LBFGS step = 0.000004992 Function value and RMS = -10088.7417676942 0.0000043832 after 22 LBFGS steps Proposed step size: 0.0000079112 New energy: -10088.7417677511 LBFGS step = 0.000007911 Function value and RMS = -10088.7417677511 0.0000038628 after 23 LBFGS steps Proposed step size: 0.0000111984 New energy: -10088.7417677203 LBFGS step = 0.000011198 Function value and RMS = -10088.7417677203 0.0000112349 after 24 LBFGS steps Proposed step size: 0.0000011063 New energy: -10088.7417677315 LBFGS step = 0.000001106 Function value and RMS = -10088.7417677315 0.0000034454 after 25 LBFGS steps Proposed step size: 0.0000002276 New energy: -10088.7417676803 LBFGS step = 0.000000228 Function value and RMS = -10088.7417676803 0.0000026411 after 26 LBFGS steps Proposed step size: 0.0000046748 New energy: -10088.7417677725 LBFGS step = 0.000004675 Function value and RMS = -10088.7417677725 0.0000033760 after 27 LBFGS steps Proposed step size: 0.0000076884 New energy: -10088.7417677380 LBFGS step = 0.000007688 Function value and RMS = -10088.7417677380 0.0000039155 after 28 LBFGS steps Proposed step size: 0.0000184514 New energy: -10088.7417676896 LBFGS step = 0.000018451 Function value and RMS = -10088.7417676896 0.0000090655 after 29 LBFGS steps Proposed step size: 0.0000007443 New energy: -10088.7417677846 LBFGS step = 0.000000744 Function value and RMS = -10088.7417677846 0.0000030278 after 30 LBFGS steps Proposed step size: 0.0000009211 New energy: -10088.7417677380 LBFGS step = 0.000000921 Function value and RMS = -10088.7417677380 0.0000028922 after 31 LBFGS steps Proposed step size: 0.0000042616 New energy: -10088.7417677101 LBFGS step = 0.000004262 Function value and RMS = -10088.7417677101 0.0000036591 after 32 LBFGS steps Proposed step size: 0.0000085552 New energy: -10088.7417677501 LBFGS step = 0.000008555 Function value and RMS = -10088.7417677501 0.0000074828 after 33 LBFGS steps Proposed step size: 0.0000072631 New energy: -10088.7417677511 LBFGS step = 0.000007263 Function value and RMS = -10088.7417677511 0.0000038943 after 34 LBFGS steps Proposed step size: 0.0000074119 New energy: -10088.7417677287 LBFGS step = 0.000007412 Function value and RMS = -10088.7417677287 0.0000031563 after 35 LBFGS steps Proposed step size: 0.0000081581 New energy: -10088.7417677501 LBFGS step = 0.000008158 Function value and RMS = -10088.7417677501 0.0000042544 after 36 LBFGS steps Proposed step size: 0.0000135157 New energy: -10088.7417676738 LBFGS step = 0.000013516 Function value and RMS = -10088.7417676738 0.0000076948 after 37 LBFGS steps Proposed step size: 0.0000036913 New energy: -10088.7417676616 LBFGS step = 0.000003691 Function value and RMS = -10088.7417676616 0.0000039242 after 38 LBFGS steps Proposed step size: 0.0000042532 New energy: -10088.7417677622 LBFGS step = 0.000004253 Function value and RMS = -10088.7417677622 0.0000034213 after 39 LBFGS steps Proposed step size: 0.0000054140 New energy: -10088.7417677399 LBFGS step = 0.000005414 Function value and RMS = -10088.7417677399 0.0000039933 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0017660745 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000040 Beginning of optimization cycle 222. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.73370 -7.79830 -7.66910 -10088.741771603003 -10088.741771610454 -10088.741767739877 Predicted gradient component = 0.0000037253 Function value and RMS = -7.7983036597 0.0000855058 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0055414064 ,factor on device: 0.0055414064 ,G norm: 0.0055414064 Proposed step size: 0.0005541406 D,D2,D3,E+,E-,E = -7.74954 -7.79830 -7.70077 -10088.741771609522 -10088.741771619767 -10088.741767739877 Predicted gradient component = 0.0000051223 New energy: -7.7983036564 LBFGS step = 0.000003071 Function value and RMS = -7.7983036564 0.0001276596 after 1 LBFGS steps Eigenvalue % change = 0.000000042 Diagonal inverse Hessian elements = 0.0002181483 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798304 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798304 0.000000 0.500000 0.001053 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677324 0.0000039933 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000121519 New energy: -10088.7417677306 LBFGS step = 0.000012152 Function value and RMS = -10088.7417677306 0.0000073999 after 1 LBFGS steps Proposed step size: 0.0000119258 New energy: -10088.7417677483 LBFGS step = 0.000011926 Function value and RMS = -10088.7417677483 0.0000038047 after 2 LBFGS steps Proposed step size: 0.0000044675 New energy: -10088.7417678162 LBFGS step = 0.000004467 Function value and RMS = -10088.7417678162 0.0000030456 after 3 LBFGS steps Proposed step size: 0.0000072640 New energy: -10088.7417677911 LBFGS step = 0.000007264 Function value and RMS = -10088.7417677911 0.0000047793 after 4 LBFGS steps Proposed step size: 0.0000074869 New energy: -10088.7417677352 LBFGS step = 0.000007487 Function value and RMS = -10088.7417677352 0.0000053760 after 5 LBFGS steps Proposed step size: 0.0000034462 New energy: -10088.7417677343 LBFGS step = 0.000003446 Function value and RMS = -10088.7417677343 0.0000038133 after 6 LBFGS steps Proposed step size: 0.0000100156 New energy: -10088.7417678041 LBFGS step = 0.000010016 Function value and RMS = -10088.7417678041 0.0000042160 after 7 LBFGS steps Proposed step size: 0.0000055188 New energy: -10088.7417677380 LBFGS step = 0.000005519 Function value and RMS = -10088.7417677380 0.0000050187 after 8 LBFGS steps Proposed step size: 0.0000021212 New energy: -10088.7417677157 LBFGS step = 0.000002121 Function value and RMS = -10088.7417677157 0.0000038141 after 9 LBFGS steps Proposed step size: 0.0000108729 New energy: -10088.7417677660 LBFGS step = 0.000010873 Function value and RMS = -10088.7417677660 0.0000035261 after 10 LBFGS steps Proposed step size: 0.0000051015 New energy: -10088.7417677389 LBFGS step = 0.000005101 Function value and RMS = -10088.7417677389 0.0000047159 after 11 LBFGS steps Proposed step size: 0.0000034442 New energy: -10088.7417677203 LBFGS step = 0.000003444 Function value and RMS = -10088.7417677203 0.0000038641 after 12 LBFGS steps Proposed step size: 0.0000121202 New energy: -10088.7417677473 LBFGS step = 0.000012120 Function value and RMS = -10088.7417677473 0.0000061966 after 13 LBFGS steps Proposed step size: 0.0000052759 New energy: -10088.7417676747 LBFGS step = 0.000005276 Function value and RMS = -10088.7417676747 0.0000048725 after 14 LBFGS steps Proposed step size: 0.0000008047 New energy: -10088.7417676887 LBFGS step = 0.000000805 Function value and RMS = -10088.7417676887 0.0000031290 after 15 LBFGS steps Proposed step size: 0.0000032756 New energy: -10088.7417677408 LBFGS step = 0.000003276 Function value and RMS = -10088.7417677408 0.0000025267 after 16 LBFGS steps Proposed step size: 0.0000063728 New energy: -10088.7417676905 LBFGS step = 0.000006373 Function value and RMS = -10088.7417676905 0.0000034049 after 17 LBFGS steps Proposed step size: 0.0000116286 New energy: -10088.7417677622 LBFGS step = 0.000011629 Function value and RMS = -10088.7417677622 0.0000088758 after 18 LBFGS steps Proposed step size: 0.0000071923 New energy: -10088.7417676467 LBFGS step = 0.000007192 Function value and RMS = -10088.7417676467 0.0000031161 after 19 LBFGS steps Proposed step size: 0.0000030708 New energy: -10088.7417676970 LBFGS step = 0.000003071 Function value and RMS = -10088.7417676970 0.0000023395 after 20 LBFGS steps Proposed step size: 0.0000045646 New energy: -10088.7417676961 LBFGS step = 0.000004565 Function value and RMS = -10088.7417676961 0.0000032192 after 21 LBFGS steps Proposed step size: 0.0000061419 New energy: -10088.7417677650 LBFGS step = 0.000006142 Function value and RMS = -10088.7417677650 0.0000046485 after 22 LBFGS steps Proposed step size: 0.0000089528 New energy: -10088.7417677445 LBFGS step = 0.000008953 Function value and RMS = -10088.7417677445 0.0000035275 after 23 LBFGS steps Proposed step size: 0.0000025810 New energy: -10088.7417677231 LBFGS step = 0.000002581 Function value and RMS = -10088.7417677231 0.0000026128 after 24 LBFGS steps Proposed step size: 0.0000052974 New energy: -10088.7417677613 LBFGS step = 0.000005297 Function value and RMS = -10088.7417677613 0.0000038375 after 25 LBFGS steps Proposed step size: 0.0000055950 New energy: -10088.7417677734 LBFGS step = 0.000005595 Function value and RMS = -10088.7417677734 0.0000048207 after 26 LBFGS steps Proposed step size: 0.0000050528 New energy: -10088.7417677119 LBFGS step = 0.000005053 Function value and RMS = -10088.7417677119 0.0000034807 after 27 LBFGS steps Proposed step size: 0.0000141014 New energy: -10088.7417677045 LBFGS step = 0.000014101 Function value and RMS = -10088.7417677045 0.0000037799 after 28 LBFGS steps Proposed step size: 0.0000047937 New energy: -10088.7417676840 LBFGS step = 0.000004794 Function value and RMS = -10088.7417676840 0.0000042385 after 29 LBFGS steps Proposed step size: 0.0000017393 New energy: -10088.7417677138 LBFGS step = 0.000001739 Function value and RMS = -10088.7417677138 0.0000035811 after 30 LBFGS steps Proposed step size: 0.0000091607 New energy: -10088.7417677213 LBFGS step = 0.000009161 Function value and RMS = -10088.7417677213 0.0000062102 after 31 LBFGS steps Proposed step size: 0.0000039807 New energy: -10088.7417677008 LBFGS step = 0.000003981 Function value and RMS = -10088.7417677008 0.0000041205 after 32 LBFGS steps Proposed step size: 0.0000015790 New energy: -10088.7417677650 LBFGS step = 0.000001579 Function value and RMS = -10088.7417677650 0.0000030244 after 33 LBFGS steps Proposed step size: 0.0000097106 New energy: -10088.7417676896 LBFGS step = 0.000009711 Function value and RMS = -10088.7417676896 0.0000027430 after 34 LBFGS steps Proposed step size: 0.0000069909 New energy: -10088.7417676970 LBFGS step = 0.000006991 Function value and RMS = -10088.7417676970 0.0000047638 after 35 LBFGS steps Proposed step size: 0.0000040732 New energy: -10088.7417677352 LBFGS step = 0.000004073 Function value and RMS = -10088.7417677352 0.0000034059 after 36 LBFGS steps Proposed step size: 0.0000069490 New energy: -10088.7417676998 LBFGS step = 0.000006949 Function value and RMS = -10088.7417676998 0.0000028540 after 37 LBFGS steps Proposed step size: 0.0000039160 New energy: -10088.7417677101 LBFGS step = 0.000003916 Function value and RMS = -10088.7417677101 0.0000043549 after 38 LBFGS steps Proposed step size: 0.0000017813 New energy: -10088.7417677501 LBFGS step = 0.000001781 Function value and RMS = -10088.7417677501 0.0000030582 after 39 LBFGS steps Proposed step size: 0.0000050444 New energy: -10088.7417677119 LBFGS step = 0.000005044 Function value and RMS = -10088.7417677119 0.0000027522 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009765055 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000028 Beginning of optimization cycle 223. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.84639 -7.79831 -7.89447 -10088.741771670058 -10088.741771600209 -10088.741767711937 Predicted gradient component = -0.0000349246 Function value and RMS = -7.7983119053 0.0000954688 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0061870823 ,factor on device: 0.0061870823 ,G norm: 0.0061870823 Proposed step size: 0.0006187082 D,D2,D3,E+,E-,E = -7.85477 -7.79831 -7.91124 -10088.741771653295 -10088.741771625355 -10088.741767711937 Predicted gradient component = -0.0000139698 New energy: -7.7983118864 LBFGS step = 0.000003828 Function value and RMS = -7.7983118864 0.0001778419 after 1 LBFGS steps Eigenvalue % change = 0.000000241 Diagonal inverse Hessian elements = 0.0002121953 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798312 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798312 0.000000 0.500000 0.003333 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677073 0.0000027522 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000057559 New energy: -10088.7417677678 LBFGS step = 0.000005756 Function value and RMS = -10088.7417677678 0.0000047492 after 1 LBFGS steps Proposed step size: 0.0000041608 New energy: -10088.7417677781 LBFGS step = 0.000004161 Function value and RMS = -10088.7417677781 0.0000031545 after 2 LBFGS steps Proposed step size: 0.0000093034 New energy: -10088.7417677324 LBFGS step = 0.000009303 Function value and RMS = -10088.7417677324 0.0000025251 after 3 LBFGS steps Proposed step size: 0.0000046415 New energy: -10088.7417677362 LBFGS step = 0.000004642 Function value and RMS = -10088.7417677362 0.0000033348 after 4 LBFGS steps Proposed step size: 0.0000079558 New energy: -10088.7417677194 LBFGS step = 0.000007956 Function value and RMS = -10088.7417677194 0.0000042360 after 5 LBFGS steps Proposed step size: 0.0000010025 New energy: -10088.7417677771 LBFGS step = 0.000001003 Function value and RMS = -10088.7417677771 0.0000030702 after 6 LBFGS steps Proposed step size: 0.0000016696 New energy: -10088.7417677026 LBFGS step = 0.000001670 Function value and RMS = -10088.7417677026 0.0000030698 after 7 LBFGS steps Proposed step size: 0.0000014509 New energy: -10088.7417677511 LBFGS step = 0.000001451 Function value and RMS = -10088.7417677511 0.0000038712 after 8 LBFGS steps Proposed step size: 0.0000057304 New energy: -10088.7417677427 LBFGS step = 0.000005730 Function value and RMS = -10088.7417677427 0.0000044680 after 9 LBFGS steps Proposed step size: 0.0000055448 New energy: -10088.7417677902 LBFGS step = 0.000005545 Function value and RMS = -10088.7417677902 0.0000030961 after 10 LBFGS steps Proposed step size: 0.0000084322 New energy: -10088.7417677250 LBFGS step = 0.000008432 Function value and RMS = -10088.7417677250 0.0000031460 after 11 LBFGS steps Proposed step size: 0.0000054970 New energy: -10088.7417677920 LBFGS step = 0.000005497 Function value and RMS = -10088.7417677920 0.0000038455 after 12 LBFGS steps Proposed step size: 0.0000075537 New energy: -10088.7417677287 LBFGS step = 0.000007554 Function value and RMS = -10088.7417677287 0.0000036480 after 13 LBFGS steps Proposed step size: 0.0000041030 New energy: -10088.7417677911 LBFGS step = 0.000004103 Function value and RMS = -10088.7417677911 0.0000048193 after 14 LBFGS steps Proposed step size: 0.0000007353 New energy: -10088.7417677203 LBFGS step = 0.000000735 Function value and RMS = -10088.7417677203 0.0000029733 after 15 LBFGS steps Proposed step size: 0.0000012199 New energy: -10088.7417677706 LBFGS step = 0.000001220 Function value and RMS = -10088.7417677706 0.0000029338 after 16 LBFGS steps Proposed step size: 0.0000053175 New energy: -10088.7417677408 LBFGS step = 0.000005318 Function value and RMS = -10088.7417677408 0.0000039246 after 17 LBFGS steps Proposed step size: 0.0000113047 New energy: -10088.7417677222 LBFGS step = 0.000011305 Function value and RMS = -10088.7417677222 0.0000047160 after 18 LBFGS steps Proposed step size: 0.0000065471 New energy: -10088.7417677082 LBFGS step = 0.000006547 Function value and RMS = -10088.7417677082 0.0000032844 after 19 LBFGS steps Proposed step size: 0.0000052519 New energy: -10088.7417677632 LBFGS step = 0.000005252 Function value and RMS = -10088.7417677632 0.0000030756 after 20 LBFGS steps Proposed step size: 0.0000049012 New energy: -10088.7417677641 LBFGS step = 0.000004901 Function value and RMS = -10088.7417677641 0.0000036544 after 21 LBFGS steps Proposed step size: 0.0000098029 New energy: -10088.7417677483 LBFGS step = 0.000009803 Function value and RMS = -10088.7417677483 0.0000061540 after 22 LBFGS steps Proposed step size: 0.0000018032 New energy: -10088.7417677278 LBFGS step = 0.000001803 Function value and RMS = -10088.7417677278 0.0000029271 after 23 LBFGS steps Proposed step size: 0.0000021680 New energy: -10088.7417676738 LBFGS step = 0.000002168 Function value and RMS = -10088.7417676738 0.0000027908 after 24 LBFGS steps Proposed step size: 0.0000058556 New energy: -10088.7417677352 LBFGS step = 0.000005856 Function value and RMS = -10088.7417677352 0.0000033623 after 25 LBFGS steps Proposed step size: 0.0000145113 New energy: -10088.7417677622 LBFGS step = 0.000014511 Function value and RMS = -10088.7417677622 0.0000075921 after 26 LBFGS steps Proposed step size: 0.0000070907 New energy: -10088.7417676989 LBFGS step = 0.000007091 Function value and RMS = -10088.7417676989 0.0000030624 after 27 LBFGS steps Proposed step size: 0.0000043185 New energy: -10088.7417676542 LBFGS step = 0.000004318 Function value and RMS = -10088.7417676542 0.0000023804 after 28 LBFGS steps Proposed step size: 0.0000060592 New energy: -10088.7417677408 LBFGS step = 0.000006059 Function value and RMS = -10088.7417677408 0.0000029673 after 29 LBFGS steps Proposed step size: 0.0000084802 New energy: -10088.7417677352 LBFGS step = 0.000008480 Function value and RMS = -10088.7417677352 0.0000045228 after 30 LBFGS steps Proposed step size: 0.0000122100 New energy: -10088.7417676998 LBFGS step = 0.000012210 Function value and RMS = -10088.7417676998 0.0000036187 after 31 LBFGS steps Proposed step size: 0.0000033878 New energy: -10088.7417677715 LBFGS step = 0.000003388 Function value and RMS = -10088.7417677715 0.0000026981 after 32 LBFGS steps Proposed step size: 0.0000052453 New energy: -10088.7417677818 LBFGS step = 0.000005245 Function value and RMS = -10088.7417677818 0.0000037599 after 33 LBFGS steps Proposed step size: 0.0000051068 New energy: -10088.7417677101 LBFGS step = 0.000005107 Function value and RMS = -10088.7417677101 0.0000041502 after 34 LBFGS steps Proposed step size: 0.0000069262 New energy: -10088.7417676924 LBFGS step = 0.000006926 Function value and RMS = -10088.7417676924 0.0000034849 after 35 LBFGS steps Proposed step size: 0.0000180169 New energy: -10088.7417677185 LBFGS step = 0.000018017 Function value and RMS = -10088.7417677185 0.0000062493 after 36 LBFGS steps Proposed step size: 0.0000041291 New energy: -10088.7417677632 LBFGS step = 0.000004129 Function value and RMS = -10088.7417677632 0.0000034341 after 37 LBFGS steps Proposed step size: 0.0000003741 New energy: -10088.7417677771 LBFGS step = 0.000000374 Function value and RMS = -10088.7417677771 0.0000031457 after 38 LBFGS steps Proposed step size: 0.0000064178 New energy: -10088.7417677930 LBFGS step = 0.000006418 Function value and RMS = -10088.7417677930 0.0000039826 after 39 LBFGS steps Proposed step size: 0.0000108244 New energy: -10088.7417677017 LBFGS step = 0.000010824 Function value and RMS = -10088.7417677017 0.0000083726 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003983942 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000084 Beginning of optimization cycle 224. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80541 -7.79832 -7.81251 -10088.741771611385 -10088.741771597415 -10088.741767701693 Predicted gradient component = -0.0000069849 Function value and RMS = -7.7983163783 0.0001763520 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0114289181 ,factor on device: 0.0114289181 ,G norm: 0.0114289181 Proposed step size: 0.0011428918 D,D2,D3,E+,E-,E = -7.80541 -7.79832 -7.81251 -10088.741771595553 -10088.741771613248 -10088.741767701693 Predicted gradient component = 0.0000088476 New energy: -7.7983161024 LBFGS step = 0.000013062 Function value and RMS = -7.7983161024 0.0007741430 after 1 LBFGS steps Eigenvalue % change = 0.000003537 Proposed step size: 0.000010562 D,D2,D3,E+,E-,E = -7.82125 -7.79832 -7.84418 -10088.741771615110 -10088.741771609522 -10088.741767701693 Predicted gradient component = -0.0000027940 New energy: -7.7983163843 LBFGS step = 0.000010562 Function value and RMS = -7.7983163843 0.0000239937 after 2 LBFGS steps Eigenvalue % change = 0.000003615 Diagonal inverse Hessian elements = 0.0002101264 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798316 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798316 0.000000 0.500000 0.001923 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677203 0.0000083726 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000003645 New energy: -10088.7417677203 LBFGS step = 0.000000364 Function value and RMS = -10088.7417677203 0.0000033066 after 1 LBFGS steps Proposed step size: 0.0000034645 New energy: -10088.7417677054 LBFGS step = 0.000003465 Function value and RMS = -10088.7417677054 0.0000023307 after 2 LBFGS steps Proposed step size: 0.0000075411 New energy: -10088.7417678284 LBFGS step = 0.000007541 Function value and RMS = -10088.7417678284 0.0000031796 after 3 LBFGS steps Proposed step size: 0.0000084002 New energy: -10088.7417677538 LBFGS step = 0.000008400 Function value and RMS = -10088.7417677538 0.0000033232 after 4 LBFGS steps Proposed step size: 0.0000193530 New energy: -10088.7417677762 LBFGS step = 0.000019353 Function value and RMS = -10088.7417677762 0.0000141246 after 5 LBFGS steps Proposed step size: 0.0000041246 New energy: -10088.7417677958 LBFGS step = 0.000004125 Function value and RMS = -10088.7417677958 0.0000028871 after 6 LBFGS steps Proposed step size: 0.0000008531 New energy: -10088.7417676831 LBFGS step = 0.000000853 Function value and RMS = -10088.7417676831 0.0000020425 after 7 LBFGS steps Proposed step size: 0.0000025244 New energy: -10088.7417677753 LBFGS step = 0.000002524 Function value and RMS = -10088.7417677753 0.0000027047 after 8 LBFGS steps Proposed step size: 0.0000055031 New energy: -10088.7417677892 LBFGS step = 0.000005503 Function value and RMS = -10088.7417677892 0.0000032503 after 9 LBFGS steps Proposed step size: 0.0000186647 New energy: -10088.7417677175 LBFGS step = 0.000018665 Function value and RMS = -10088.7417677175 0.0000097064 after 10 LBFGS steps Proposed step size: 0.0000021824 New energy: -10088.7417677045 LBFGS step = 0.000002182 Function value and RMS = -10088.7417677045 0.0000023507 after 11 LBFGS steps Proposed step size: 0.0000006205 New energy: -10088.7417677315 LBFGS step = 0.000000621 Function value and RMS = -10088.7417677315 0.0000021410 after 12 LBFGS steps Proposed step size: 0.0000044488 New energy: -10088.7417676924 LBFGS step = 0.000004449 Function value and RMS = -10088.7417676924 0.0000029188 after 13 LBFGS steps Proposed step size: 0.0000084095 New energy: -10088.7417677520 LBFGS step = 0.000008409 Function value and RMS = -10088.7417677520 0.0000077008 after 14 LBFGS steps Proposed step size: 0.0000023309 New energy: -10088.7417677408 LBFGS step = 0.000002331 Function value and RMS = -10088.7417677408 0.0000028842 after 15 LBFGS steps Proposed step size: 0.0000024829 New energy: -10088.7417677585 LBFGS step = 0.000002483 Function value and RMS = -10088.7417677585 0.0000021389 after 16 LBFGS steps Proposed step size: 0.0000040200 New energy: -10088.7417677427 LBFGS step = 0.000004020 Function value and RMS = -10088.7417677427 0.0000026207 after 17 LBFGS steps Proposed step size: 0.0000065444 New energy: -10088.7417677697 LBFGS step = 0.000006544 Function value and RMS = -10088.7417677697 0.0000030568 after 18 LBFGS steps Proposed step size: 0.0000140853 New energy: -10088.7417677138 LBFGS step = 0.000014085 Function value and RMS = -10088.7417677138 0.0000121645 after 19 LBFGS steps Proposed step size: 0.0000030690 New energy: -10088.7417677250 LBFGS step = 0.000003069 Function value and RMS = -10088.7417677250 0.0000024023 after 20 LBFGS steps Proposed step size: 0.0000002749 New energy: -10088.7417677138 LBFGS step = 0.000000275 Function value and RMS = -10088.7417677138 0.0000019064 after 21 LBFGS steps Proposed step size: 0.0000025249 New energy: -10088.7417677827 LBFGS step = 0.000002525 Function value and RMS = -10088.7417677827 0.0000025347 after 22 LBFGS steps Proposed step size: 0.0000051295 New energy: -10088.7417677846 LBFGS step = 0.000005129 Function value and RMS = -10088.7417677846 0.0000032615 after 23 LBFGS steps Proposed step size: 0.0000133849 New energy: -10088.7417677557 LBFGS step = 0.000013385 Function value and RMS = -10088.7417677557 0.0000076846 after 24 LBFGS steps Proposed step size: 0.0000005250 New energy: -10088.7417677231 LBFGS step = 0.000000525 Function value and RMS = -10088.7417677231 0.0000022688 after 25 LBFGS steps Proposed step size: 0.0000010069 New energy: -10088.7417677622 LBFGS step = 0.000001007 Function value and RMS = -10088.7417677622 0.0000020612 after 26 LBFGS steps Proposed step size: 0.0000038266 New energy: -10088.7417676980 LBFGS step = 0.000003827 Function value and RMS = -10088.7417676980 0.0000028101 after 27 LBFGS steps Proposed step size: 0.0000066523 New energy: -10088.7417677874 LBFGS step = 0.000006652 Function value and RMS = -10088.7417677874 0.0000044202 after 28 LBFGS steps Proposed step size: 0.0000097611 New energy: -10088.7417677278 LBFGS step = 0.000009761 Function value and RMS = -10088.7417677278 0.0000034273 after 29 LBFGS steps Proposed step size: 0.0000026480 New energy: -10088.7417677445 LBFGS step = 0.000002648 Function value and RMS = -10088.7417677445 0.0000022625 after 30 LBFGS steps Proposed step size: 0.0000043849 New energy: -10088.7417677566 LBFGS step = 0.000004385 Function value and RMS = -10088.7417677566 0.0000032804 after 31 LBFGS steps Proposed step size: 0.0000044179 New energy: -10088.7417677511 LBFGS step = 0.000004418 Function value and RMS = -10088.7417677511 0.0000042230 after 32 LBFGS steps Proposed step size: 0.0000040854 New energy: -10088.7417677278 LBFGS step = 0.000004085 Function value and RMS = -10088.7417677278 0.0000033331 after 33 LBFGS steps Proposed step size: 0.0000122682 New energy: -10088.7417676682 LBFGS step = 0.000012268 Function value and RMS = -10088.7417676682 0.0000044906 after 34 LBFGS steps Proposed step size: 0.0000071659 New energy: -10088.7417677883 LBFGS step = 0.000007166 Function value and RMS = -10088.7417677883 0.0000049192 after 35 LBFGS steps Proposed step size: 0.0000005594 New energy: -10088.7417677790 LBFGS step = 0.000000559 Function value and RMS = -10088.7417677790 0.0000031447 after 36 LBFGS steps Proposed step size: 0.0000030342 New energy: -10088.7417677734 LBFGS step = 0.000003034 Function value and RMS = -10088.7417677734 0.0000024294 after 37 LBFGS steps Proposed step size: 0.0000048804 New energy: -10088.7417677790 LBFGS step = 0.000004880 Function value and RMS = -10088.7417677790 0.0000028705 after 38 LBFGS steps Proposed step size: 0.0000121825 New energy: -10088.7417678107 LBFGS step = 0.000012182 Function value and RMS = -10088.7417678107 0.0000077447 after 39 LBFGS steps Proposed step size: 0.0000063793 New energy: -10088.7417677268 LBFGS step = 0.000006379 Function value and RMS = -10088.7417677268 0.0000025836 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003543129 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000026 Beginning of optimization cycle 225. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82311 -7.79832 -7.84790 -10088.741771624424 -10088.741771652363 -10088.741767726839 Predicted gradient component = 0.0000139698 Function value and RMS = -7.7983151772 0.0000492718 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0031931796 ,factor on device: 0.0031931796 ,G norm: 0.0031931796 Proposed step size: 0.0003193180 D,D2,D3,E+,E-,E = -7.79610 -7.79832 -7.79389 -10088.741771630011 -10088.741771619767 -10088.741767726839 Predicted gradient component = -0.0000051223 New energy: -7.7983151740 LBFGS step = 0.000001020 Function value and RMS = -7.7983151740 0.0000314249 after 1 LBFGS steps Eigenvalue % change = 0.000000041 Diagonal inverse Hessian elements = 0.0002185299 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798315 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798315 0.000000 0.500000 0.010534 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677250 0.0000025836 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000017443 New energy: -10088.7417677799 LBFGS step = 0.000001744 Function value and RMS = -10088.7417677799 0.0000020219 after 1 LBFGS steps Proposed step size: 0.0000035001 New energy: -10088.7417677119 LBFGS step = 0.000003500 Function value and RMS = -10088.7417677119 0.0000025259 after 2 LBFGS steps Proposed step size: 0.0000062379 New energy: -10088.7417677678 LBFGS step = 0.000006238 Function value and RMS = -10088.7417677678 0.0000044059 after 3 LBFGS steps Proposed step size: 0.0000071504 New energy: -10088.7417677352 LBFGS step = 0.000007150 Function value and RMS = -10088.7417677352 0.0000027091 after 4 LBFGS steps Proposed step size: 0.0000033076 New energy: -10088.7417677501 LBFGS step = 0.000003308 Function value and RMS = -10088.7417677501 0.0000020896 after 5 LBFGS steps Proposed step size: 0.0000051657 New energy: -10088.7417676924 LBFGS step = 0.000005166 Function value and RMS = -10088.7417676924 0.0000038762 after 6 LBFGS steps Proposed step size: 0.0000025995 New energy: -10088.7417676914 LBFGS step = 0.000002600 Function value and RMS = -10088.7417676914 0.0000030661 after 7 LBFGS steps Proposed step size: 0.0000023984 New energy: -10088.7417677213 LBFGS step = 0.000002398 Function value and RMS = -10088.7417677213 0.0000028078 after 8 LBFGS steps Proposed step size: 0.0000079407 New energy: -10088.7417677678 LBFGS step = 0.000007941 Function value and RMS = -10088.7417677678 0.0000039207 after 9 LBFGS steps Proposed step size: 0.0000059900 New energy: -10088.7417678246 LBFGS step = 0.000005990 Function value and RMS = -10088.7417678246 0.0000045785 after 10 LBFGS steps Proposed step size: 0.0000001156 New energy: -10088.7417677762 LBFGS step = 0.000000116 Function value and RMS = -10088.7417677762 0.0000026090 after 11 LBFGS steps Proposed step size: 0.0000026943 New energy: -10088.7417677362 LBFGS step = 0.000002694 Function value and RMS = -10088.7417677362 0.0000023314 after 12 LBFGS steps Proposed step size: 0.0000038587 New energy: -10088.7417677538 LBFGS step = 0.000003859 Function value and RMS = -10088.7417677538 0.0000026655 after 13 LBFGS steps Proposed step size: 0.0000081682 New energy: -10088.7417677110 LBFGS step = 0.000008168 Function value and RMS = -10088.7417677110 0.0000042765 after 14 LBFGS steps Proposed step size: 0.0000121679 New energy: -10088.7417677213 LBFGS step = 0.000012168 Function value and RMS = -10088.7417677213 0.0000045555 after 15 LBFGS steps Proposed step size: 0.0000018834 New energy: -10088.7417677306 LBFGS step = 0.000001883 Function value and RMS = -10088.7417677306 0.0000019991 after 16 LBFGS steps Proposed step size: 0.0000002438 New energy: -10088.7417677594 LBFGS step = 0.000000244 Function value and RMS = -10088.7417677594 0.0000021980 after 17 LBFGS steps Proposed step size: 0.0000027305 New energy: -10088.7417677771 LBFGS step = 0.000002730 Function value and RMS = -10088.7417677771 0.0000030105 after 18 LBFGS steps Proposed step size: 0.0000086359 New energy: -10088.7417677259 LBFGS step = 0.000008636 Function value and RMS = -10088.7417677259 0.0000059732 after 19 LBFGS steps Proposed step size: 0.0000045253 New energy: -10088.7417677399 LBFGS step = 0.000004525 Function value and RMS = -10088.7417677399 0.0000025974 after 20 LBFGS steps Proposed step size: 0.0000041558 New energy: -10088.7417677054 LBFGS step = 0.000004156 Function value and RMS = -10088.7417677054 0.0000023292 after 21 LBFGS steps Proposed step size: 0.0000053550 New energy: -10088.7417677818 LBFGS step = 0.000005355 Function value and RMS = -10088.7417677818 0.0000028978 after 22 LBFGS steps Proposed step size: 0.0000088152 New energy: -10088.7417676970 LBFGS step = 0.000008815 Function value and RMS = -10088.7417676970 0.0000049596 after 23 LBFGS steps Proposed step size: 0.0000058238 New energy: -10088.7417676942 LBFGS step = 0.000005824 Function value and RMS = -10088.7417676942 0.0000029580 after 24 LBFGS steps Proposed step size: 0.0000020036 New energy: -10088.7417676784 LBFGS step = 0.000002004 Function value and RMS = -10088.7417676784 0.0000023582 after 25 LBFGS steps Proposed step size: 0.0000037390 New energy: -10088.7417677287 LBFGS step = 0.000003739 Function value and RMS = -10088.7417677287 0.0000033227 after 26 LBFGS steps Proposed step size: 0.0000059933 New energy: -10088.7417677091 LBFGS step = 0.000005993 Function value and RMS = -10088.7417677091 0.0000050383 after 27 LBFGS steps Proposed step size: 0.0000035017 New energy: -10088.7417677594 LBFGS step = 0.000003502 Function value and RMS = -10088.7417677594 0.0000030183 after 28 LBFGS steps Proposed step size: 0.0000068022 New energy: -10088.7417677296 LBFGS step = 0.000006802 Function value and RMS = -10088.7417677296 0.0000022968 after 29 LBFGS steps Proposed step size: 0.0000041597 New energy: -10088.7417676616 LBFGS step = 0.000004160 Function value and RMS = -10088.7417676616 0.0000026564 after 30 LBFGS steps Proposed step size: 0.0000105354 New energy: -10088.7417678116 LBFGS step = 0.000010535 Function value and RMS = -10088.7417678116 0.0000049862 after 31 LBFGS steps Proposed step size: 0.0000037522 New energy: -10088.7417676663 LBFGS step = 0.000003752 Function value and RMS = -10088.7417676663 0.0000028302 after 32 LBFGS steps Proposed step size: 0.0000004995 New energy: -10088.7417677222 LBFGS step = 0.000000499 Function value and RMS = -10088.7417677222 0.0000022620 after 33 LBFGS steps Proposed step size: 0.0000014048 New energy: -10088.7417678023 LBFGS step = 0.000001405 Function value and RMS = -10088.7417678023 0.0000029297 after 34 LBFGS steps Proposed step size: 0.0000046900 New energy: -10088.7417676952 LBFGS step = 0.000004690 Function value and RMS = -10088.7417676952 0.0000040871 after 35 LBFGS steps Proposed step size: 0.0000046556 New energy: -10088.7417677408 LBFGS step = 0.000004656 Function value and RMS = -10088.7417677408 0.0000029567 after 36 LBFGS steps Proposed step size: 0.0000101392 New energy: -10088.7417677268 LBFGS step = 0.000010139 Function value and RMS = -10088.7417677268 0.0000027991 after 37 LBFGS steps Proposed step size: 0.0000062636 New energy: -10088.7417676942 LBFGS step = 0.000006264 Function value and RMS = -10088.7417676942 0.0000037675 after 38 LBFGS steps Proposed step size: 0.0000013150 New energy: -10088.7417676812 LBFGS step = 0.000001315 Function value and RMS = -10088.7417676812 0.0000028142 after 39 LBFGS steps Proposed step size: 0.0000039835 New energy: -10088.7417677110 LBFGS step = 0.000003983 Function value and RMS = -10088.7417677110 0.0000023525 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0010363889 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000024 Beginning of optimization cycle 226. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.88923 -7.79831 -7.98016 -10088.741771676578 -10088.741771634668 -10088.741767711006 Predicted gradient component = -0.0000209548 Function value and RMS = -7.7983102623 0.0000286181 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0018546630 ,factor on device: 0.0018546630 ,G norm: 0.0018546630 Proposed step size: 0.0001854663 D,D2,D3,E+,E-,E = -7.91345 -7.79831 -8.02859 -10088.741771672852 -10088.741771662608 -10088.741767711006 Predicted gradient component = -0.0000051223 New energy: -7.7983102596 LBFGS step = 0.000000344 Function value and RMS = -7.7983102596 0.0000242739 after 1 LBFGS steps Eigenvalue % change = 0.000000035 Diagonal inverse Hessian elements = 0.0002244146 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798310 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798310 -0.000000 0.500000 0.011359 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677194 0.0000023525 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000033050 New energy: -10088.7417677520 LBFGS step = 0.000003305 Function value and RMS = -10088.7417677520 0.0000033217 after 1 LBFGS steps Proposed step size: 0.0000042262 New energy: -10088.7417677250 LBFGS step = 0.000004226 Function value and RMS = -10088.7417677250 0.0000027118 after 2 LBFGS steps Proposed step size: 0.0000091055 New energy: -10088.7417677632 LBFGS step = 0.000009106 Function value and RMS = -10088.7417677632 0.0000041641 after 3 LBFGS steps Proposed step size: 0.0000079237 New energy: -10088.7417677213 LBFGS step = 0.000007924 Function value and RMS = -10088.7417677213 0.0000036064 after 4 LBFGS steps Proposed step size: 0.0000006519 New energy: -10088.7417677287 LBFGS step = 0.000000652 Function value and RMS = -10088.7417677287 0.0000021994 after 5 LBFGS steps Proposed step size: 0.0000015973 New energy: -10088.7417677250 LBFGS step = 0.000001597 Function value and RMS = -10088.7417677250 0.0000021987 after 6 LBFGS steps Proposed step size: 0.0000045685 New energy: -10088.7417678228 LBFGS step = 0.000004569 Function value and RMS = -10088.7417678228 0.0000031654 after 7 LBFGS steps Proposed step size: 0.0000095615 New energy: -10088.7417677427 LBFGS step = 0.000009562 Function value and RMS = -10088.7417677427 0.0000035133 after 8 LBFGS steps Proposed step size: 0.0000054986 New energy: -10088.7417677101 LBFGS step = 0.000005499 Function value and RMS = -10088.7417677101 0.0000025359 after 9 LBFGS steps Proposed step size: 0.0000046407 New energy: -10088.7417677045 LBFGS step = 0.000004641 Function value and RMS = -10088.7417677045 0.0000024363 after 10 LBFGS steps Proposed step size: 0.0000045374 New energy: -10088.7417677389 LBFGS step = 0.000004537 Function value and RMS = -10088.7417677389 0.0000031348 after 11 LBFGS steps Proposed step size: 0.0000068006 New energy: -10088.7417678162 LBFGS step = 0.000006801 Function value and RMS = -10088.7417678162 0.0000034788 after 12 LBFGS steps Proposed step size: 0.0000027705 New energy: -10088.7417677464 LBFGS step = 0.000002771 Function value and RMS = -10088.7417677464 0.0000023446 after 13 LBFGS steps Proposed step size: 0.0000020724 New energy: -10088.7417678228 LBFGS step = 0.000002072 Function value and RMS = -10088.7417678228 0.0000022349 after 14 LBFGS steps Proposed step size: 0.0000036492 New energy: -10088.7417677138 LBFGS step = 0.000003649 Function value and RMS = -10088.7417677138 0.0000030021 after 15 LBFGS steps Proposed step size: 0.0000072833 New energy: -10088.7417677259 LBFGS step = 0.000007283 Function value and RMS = -10088.7417677259 0.0000029777 after 16 LBFGS steps Proposed step size: 0.0000034264 New energy: -10088.7417677650 LBFGS step = 0.000003426 Function value and RMS = -10088.7417677650 0.0000020912 after 17 LBFGS steps Proposed step size: 0.0000051785 New energy: -10088.7417676933 LBFGS step = 0.000005178 Function value and RMS = -10088.7417676933 0.0000024882 after 18 LBFGS steps Proposed step size: 0.0000037629 New energy: -10088.7417677660 LBFGS step = 0.000003763 Function value and RMS = -10088.7417677660 0.0000030883 after 19 LBFGS steps Proposed step size: 0.0000033828 New energy: -10088.7417677473 LBFGS step = 0.000003383 Function value and RMS = -10088.7417677473 0.0000023313 after 20 LBFGS steps Proposed step size: 0.0000059547 New energy: -10088.7417677604 LBFGS step = 0.000005955 Function value and RMS = -10088.7417677604 0.0000036505 after 21 LBFGS steps Proposed step size: 0.0000014393 New energy: -10088.7417677529 LBFGS step = 0.000001439 Function value and RMS = -10088.7417677529 0.0000022884 after 22 LBFGS steps Proposed step size: 0.0000011431 New energy: -10088.7417677650 LBFGS step = 0.000001143 Function value and RMS = -10088.7417677650 0.0000022876 after 23 LBFGS steps Proposed step size: 0.0000052900 New energy: -10088.7417677781 LBFGS step = 0.000005290 Function value and RMS = -10088.7417677781 0.0000032562 after 24 LBFGS steps Proposed step size: 0.0000078656 New energy: -10088.7417677334 LBFGS step = 0.000007866 Function value and RMS = -10088.7417677334 0.0000053561 after 25 LBFGS steps Proposed step size: 0.0000001143 New energy: -10088.7417677762 LBFGS step = 0.000000114 Function value and RMS = -10088.7417677762 0.0000022716 after 26 LBFGS steps Proposed step size: 0.0000018072 New energy: -10088.7417677352 LBFGS step = 0.000001807 Function value and RMS = -10088.7417677352 0.0000018670 after 27 LBFGS steps Proposed step size: 0.0000033166 New energy: -10088.7417677129 LBFGS step = 0.000003317 Function value and RMS = -10088.7417677129 0.0000023972 after 28 LBFGS steps Proposed step size: 0.0000052260 New energy: -10088.7417677557 LBFGS step = 0.000005226 Function value and RMS = -10088.7417677557 0.0000025987 after 29 LBFGS steps Proposed step size: 0.0000129152 New energy: -10088.7417677194 LBFGS step = 0.000012915 Function value and RMS = -10088.7417677194 0.0000127404 after 30 LBFGS steps Proposed step size: 0.0000037214 New energy: -10088.7417677203 LBFGS step = 0.000003721 Function value and RMS = -10088.7417677203 0.0000021649 after 31 LBFGS steps Proposed step size: 0.0000002015 New energy: -10088.7417678125 LBFGS step = 0.000000201 Function value and RMS = -10088.7417678125 0.0000016064 after 32 LBFGS steps Proposed step size: 0.0000033592 New energy: -10088.7417677538 LBFGS step = 0.000003359 Function value and RMS = -10088.7417677538 0.0000020625 after 33 LBFGS steps Proposed step size: 0.0000041837 New energy: -10088.7417677445 LBFGS step = 0.000004184 Function value and RMS = -10088.7417677445 0.0000025439 after 34 LBFGS steps Proposed step size: 0.0000131530 New energy: -10088.7417677697 LBFGS step = 0.000013153 Function value and RMS = -10088.7417677697 0.0000063765 after 35 LBFGS steps Proposed step size: 0.0000018311 New energy: -10088.7417677566 LBFGS step = 0.000001831 Function value and RMS = -10088.7417677566 0.0000018925 after 36 LBFGS steps Proposed step size: 0.0000002740 New energy: -10088.7417677473 LBFGS step = 0.000000274 Function value and RMS = -10088.7417677473 0.0000018223 after 37 LBFGS steps Proposed step size: 0.0000024030 New energy: -10088.7417676775 LBFGS step = 0.000002403 Function value and RMS = -10088.7417676775 0.0000024860 after 38 LBFGS steps Proposed step size: 0.0000056012 New energy: -10088.7417677138 LBFGS step = 0.000005601 Function value and RMS = -10088.7417677138 0.0000066611 after 39 LBFGS steps Proposed step size: 0.0000021773 New energy: -10088.7417677687 LBFGS step = 0.000002177 Function value and RMS = -10088.7417677687 0.0000023280 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003047067 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000023 Beginning of optimization cycle 227. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82870 -7.79831 -7.85908 -10088.741771692410 -10088.741771673784 -10088.741767768748 Predicted gradient component = -0.0000093132 Function value and RMS = -7.7983132183 0.0000280575 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0018183346 ,factor on device: 0.0018183346 ,G norm: 0.0018183346 Proposed step size: 0.0001818335 D,D2,D3,E+,E-,E = -7.87154 -7.79831 -7.94476 -10088.741771700792 -10088.741771708243 -10088.741767768748 Predicted gradient component = 0.0000037253 New energy: -7.7983132090 LBFGS step = 0.000000331 Function value and RMS = -7.7983132090 0.0000248524 after 1 LBFGS steps Eigenvalue % change = 0.000000119 Diagonal inverse Hessian elements = 0.0002617562 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798313 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798313 -0.000000 0.500000 0.005889 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677790 0.0000023280 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000025923 New energy: -10088.7417677827 LBFGS step = 0.000002592 Function value and RMS = -10088.7417677827 0.0000016959 after 1 LBFGS steps Proposed step size: 0.0000040015 New energy: -10088.7417677278 LBFGS step = 0.000004002 Function value and RMS = -10088.7417677278 0.0000021481 after 2 LBFGS steps Proposed step size: 0.0000050011 New energy: -10088.7417677818 LBFGS step = 0.000005001 Function value and RMS = -10088.7417677818 0.0000024601 after 3 LBFGS steps Proposed step size: 0.0000104026 New energy: -10088.7417677417 LBFGS step = 0.000010403 Function value and RMS = -10088.7417677417 0.0000094853 after 4 LBFGS steps Proposed step size: 0.0000019270 New energy: -10088.7417677129 LBFGS step = 0.000001927 Function value and RMS = -10088.7417677129 0.0000020513 after 5 LBFGS steps Proposed step size: 0.0000006505 New energy: -10088.7417676942 LBFGS step = 0.000000651 Function value and RMS = -10088.7417676942 0.0000015538 after 6 LBFGS steps Proposed step size: 0.0000011592 New energy: -10088.7417677697 LBFGS step = 0.000001159 Function value and RMS = -10088.7417677697 0.0000021034 after 7 LBFGS steps Proposed step size: 0.0000036829 New energy: -10088.7417677268 LBFGS step = 0.000003683 Function value and RMS = -10088.7417677268 0.0000026592 after 8 LBFGS steps Proposed step size: 0.0000106201 New energy: -10088.7417676644 LBFGS step = 0.000010620 Function value and RMS = -10088.7417676644 0.0000069352 after 9 LBFGS steps Proposed step size: 0.0000003121 New energy: -10088.7417677538 LBFGS step = 0.000000312 Function value and RMS = -10088.7417677538 0.0000018199 after 10 LBFGS steps Proposed step size: 0.0000010320 New energy: -10088.7417677706 LBFGS step = 0.000001032 Function value and RMS = -10088.7417677706 0.0000015692 after 11 LBFGS steps Proposed step size: 0.0000031812 New energy: -10088.7417677799 LBFGS step = 0.000003181 Function value and RMS = -10088.7417677799 0.0000020660 after 12 LBFGS steps Proposed step size: 0.0000042525 New energy: -10088.7417677250 LBFGS step = 0.000004252 Function value and RMS = -10088.7417677250 0.0000030000 after 13 LBFGS steps Proposed step size: 0.0000073055 New energy: -10088.7417677687 LBFGS step = 0.000007305 Function value and RMS = -10088.7417677687 0.0000032063 after 14 LBFGS steps Proposed step size: 0.0000003886 New energy: -10088.7417677334 LBFGS step = 0.000000389 Function value and RMS = -10088.7417677334 0.0000017481 after 15 LBFGS steps Proposed step size: 0.0000006496 New energy: -10088.7417676905 LBFGS step = 0.000000650 Function value and RMS = -10088.7417676905 0.0000021638 after 16 LBFGS steps Proposed step size: 0.0000023170 New energy: -10088.7417676933 LBFGS step = 0.000002317 Function value and RMS = -10088.7417676933 0.0000025525 after 17 LBFGS steps Proposed step size: 0.0000078976 New energy: -10088.7417677259 LBFGS step = 0.000007898 Function value and RMS = -10088.7417677259 0.0000051403 after 18 LBFGS steps Proposed step size: 0.0000026871 New energy: -10088.7417677119 LBFGS step = 0.000002687 Function value and RMS = -10088.7417677119 0.0000019271 after 19 LBFGS steps Proposed step size: 0.0000015234 New energy: -10088.7417677511 LBFGS step = 0.000001523 Function value and RMS = -10088.7417677511 0.0000017757 after 20 LBFGS steps Proposed step size: 0.0000031601 New energy: -10088.7417677380 LBFGS step = 0.000003160 Function value and RMS = -10088.7417677380 0.0000022786 after 21 LBFGS steps Proposed step size: 0.0000052452 New energy: -10088.7417677008 LBFGS step = 0.000005245 Function value and RMS = -10088.7417677008 0.0000042353 after 22 LBFGS steps Proposed step size: 0.0000031962 New energy: -10088.7417677324 LBFGS step = 0.000003196 Function value and RMS = -10088.7417677324 0.0000023160 after 23 LBFGS steps Proposed step size: 0.0000021762 New energy: -10088.7417677231 LBFGS step = 0.000002176 Function value and RMS = -10088.7417677231 0.0000017381 after 24 LBFGS steps Proposed step size: 0.0000021306 New energy: -10088.7417677082 LBFGS step = 0.000002131 Function value and RMS = -10088.7417677082 0.0000023268 after 25 LBFGS steps Proposed step size: 0.0000039846 New energy: -10088.7417677846 LBFGS step = 0.000003985 Function value and RMS = -10088.7417677846 0.0000034112 after 26 LBFGS steps Proposed step size: 0.0000031229 New energy: -10088.7417677417 LBFGS step = 0.000003123 Function value and RMS = -10088.7417677417 0.0000022777 after 27 LBFGS steps Proposed step size: 0.0000037203 New energy: -10088.7417676812 LBFGS step = 0.000003720 Function value and RMS = -10088.7417676812 0.0000018920 after 28 LBFGS steps Proposed step size: 0.0000031558 New energy: -10088.7417677445 LBFGS step = 0.000003156 Function value and RMS = -10088.7417677445 0.0000024891 after 29 LBFGS steps Proposed step size: 0.0000032473 New energy: -10088.7417677501 LBFGS step = 0.000003247 Function value and RMS = -10088.7417677501 0.0000025251 after 30 LBFGS steps Proposed step size: 0.0000044549 New energy: -10088.7417677129 LBFGS step = 0.000004455 Function value and RMS = -10088.7417677129 0.0000027445 after 31 LBFGS steps Proposed step size: 0.0000027274 New energy: -10088.7417677343 LBFGS step = 0.000002727 Function value and RMS = -10088.7417677343 0.0000021078 after 32 LBFGS steps Proposed step size: 0.0000010697 New energy: -10088.7417677846 LBFGS step = 0.000001070 Function value and RMS = -10088.7417677846 0.0000019388 after 33 LBFGS steps Proposed step size: 0.0000030480 New energy: -10088.7417677194 LBFGS step = 0.000003048 Function value and RMS = -10088.7417677194 0.0000033075 after 34 LBFGS steps Proposed step size: 0.0000027085 New energy: -10088.7417677296 LBFGS step = 0.000002709 Function value and RMS = -10088.7417677296 0.0000020155 after 35 LBFGS steps Proposed step size: 0.0000021534 New energy: -10088.7417677436 LBFGS step = 0.000002153 Function value and RMS = -10088.7417677436 0.0000018927 after 36 LBFGS steps Proposed step size: 0.0000043815 New energy: -10088.7417677399 LBFGS step = 0.000004381 Function value and RMS = -10088.7417677399 0.0000025724 after 37 LBFGS steps Proposed step size: 0.0000043271 New energy: -10088.7417677250 LBFGS step = 0.000004327 Function value and RMS = -10088.7417677250 0.0000038702 after 38 LBFGS steps Proposed step size: 0.0000001568 New energy: -10088.7417676719 LBFGS step = 0.000000157 Function value and RMS = -10088.7417676719 0.0000019405 after 39 LBFGS steps Proposed step size: 0.0000007644 New energy: -10088.7417678023 LBFGS step = 0.000000764 Function value and RMS = -10088.7417678023 0.0000016191 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006135669 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000016 Beginning of optimization cycle 228. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.79424 -7.79831 -7.79017 -10088.741771713831 -10088.741771684960 -10088.741767802276 Predicted gradient component = -0.0000144355 Function value and RMS = -7.7983072868 0.0000314604 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0020388651 ,factor on device: 0.0020388651 ,G norm: 0.0020388651 Proposed step size: 0.0002038865 D,D2,D3,E+,E-,E = -7.80914 -7.79831 -7.81997 -10088.741771717556 -10088.741771696135 -10088.741767802276 Predicted gradient component = -0.0000107102 New energy: -7.7983072848 LBFGS step = 0.000000416 Function value and RMS = -7.7983072848 0.0000247906 after 1 LBFGS steps Eigenvalue % change = 0.000000026 Diagonal inverse Hessian elements = 0.0002366420 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798307 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798307 -0.000000 0.500000 0.000507 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417678107 0.0000016191 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000011918 New energy: -10088.7417677045 LBFGS step = 0.000001192 Function value and RMS = -10088.7417677045 0.0000018464 after 1 LBFGS steps Proposed step size: 0.0000045203 New energy: -10088.7417676924 LBFGS step = 0.000004520 Function value and RMS = -10088.7417676924 0.0000033796 after 2 LBFGS steps Proposed step size: 0.0000052810 New energy: -10088.7417677194 LBFGS step = 0.000005281 Function value and RMS = -10088.7417677194 0.0000034465 after 3 LBFGS steps Proposed step size: 0.0000005229 New energy: -10088.7417677511 LBFGS step = 0.000000523 Function value and RMS = -10088.7417677511 0.0000014731 after 4 LBFGS steps Proposed step size: 0.0000005235 New energy: -10088.7417677091 LBFGS step = 0.000000524 Function value and RMS = -10088.7417677091 0.0000015067 after 5 LBFGS steps Proposed step size: 0.0000016500 New energy: -10088.7417676942 LBFGS step = 0.000001650 Function value and RMS = -10088.7417676942 0.0000020399 after 6 LBFGS steps Proposed step size: 0.0000044435 New energy: -10088.7417676877 LBFGS step = 0.000004443 Function value and RMS = -10088.7417676877 0.0000045403 after 7 LBFGS steps Proposed step size: 0.0000019483 New energy: -10088.7417677585 LBFGS step = 0.000001948 Function value and RMS = -10088.7417677585 0.0000019036 after 8 LBFGS steps Proposed step size: 0.0000014239 New energy: -10088.7417677240 LBFGS step = 0.000001424 Function value and RMS = -10088.7417677240 0.0000015035 after 9 LBFGS steps Proposed step size: 0.0000023880 New energy: -10088.7417677501 LBFGS step = 0.000002388 Function value and RMS = -10088.7417677501 0.0000019313 after 10 LBFGS steps Proposed step size: 0.0000035212 New energy: -10088.7417677129 LBFGS step = 0.000003521 Function value and RMS = -10088.7417677129 0.0000022979 after 11 LBFGS steps Proposed step size: 0.0000077939 New energy: -10088.7417677669 LBFGS step = 0.000007794 Function value and RMS = -10088.7417677669 0.0000064249 after 12 LBFGS steps Proposed step size: 0.0000011819 New energy: -10088.7417677371 LBFGS step = 0.000001182 Function value and RMS = -10088.7417677371 0.0000017467 after 13 LBFGS steps Proposed step size: 0.0000002375 New energy: -10088.7417677250 LBFGS step = 0.000000238 Function value and RMS = -10088.7417677250 0.0000013875 after 14 LBFGS steps Proposed step size: 0.0000012680 New energy: -10088.7417677408 LBFGS step = 0.000001268 Function value and RMS = -10088.7417677408 0.0000019305 after 15 LBFGS steps Proposed step size: 0.0000028859 New energy: -10088.7417677529 LBFGS step = 0.000002886 Function value and RMS = -10088.7417677529 0.0000022959 after 16 LBFGS steps Proposed step size: 0.0000080468 New energy: -10088.7417677678 LBFGS step = 0.000008047 Function value and RMS = -10088.7417677678 0.0000069735 after 17 LBFGS steps Proposed step size: 0.0000004740 New energy: -10088.7417677045 LBFGS step = 0.000000474 Function value and RMS = -10088.7417677045 0.0000018331 after 18 LBFGS steps Proposed step size: 0.0000007705 New energy: -10088.7417677715 LBFGS step = 0.000000770 Function value and RMS = -10088.7417677715 0.0000013575 after 19 LBFGS steps Proposed step size: 0.0000027040 New energy: -10088.7417677566 LBFGS step = 0.000002704 Function value and RMS = -10088.7417677566 0.0000018970 after 20 LBFGS steps Proposed step size: 0.0000031735 New energy: -10088.7417677343 LBFGS step = 0.000003174 Function value and RMS = -10088.7417677343 0.0000023315 after 21 LBFGS steps Proposed step size: 0.0000079849 New energy: -10088.7417677362 LBFGS step = 0.000007985 Function value and RMS = -10088.7417677362 0.0000046355 after 22 LBFGS steps Proposed step size: 0.0000004949 New energy: -10088.7417677343 LBFGS step = 0.000000495 Function value and RMS = -10088.7417677343 0.0000016317 after 23 LBFGS steps Proposed step size: 0.0000002460 New energy: -10088.7417678162 LBFGS step = 0.000000246 Function value and RMS = -10088.7417678162 0.0000016197 after 24 LBFGS steps Proposed step size: 0.0000014761 New energy: -10088.7417677175 LBFGS step = 0.000001476 Function value and RMS = -10088.7417677175 0.0000020267 after 25 LBFGS steps Proposed step size: 0.0000039819 New energy: -10088.7417678079 LBFGS step = 0.000003982 Function value and RMS = -10088.7417678079 0.0000038679 after 26 LBFGS steps Proposed step size: 0.0000034873 New energy: -10088.7417678237 LBFGS step = 0.000003487 Function value and RMS = -10088.7417678237 0.0000017981 after 27 LBFGS steps Proposed step size: 0.0000026525 New energy: -10088.7417677343 LBFGS step = 0.000002652 Function value and RMS = -10088.7417677343 0.0000014024 after 28 LBFGS steps Proposed step size: 0.0000028514 New energy: -10088.7417677138 LBFGS step = 0.000002851 Function value and RMS = -10088.7417677138 0.0000018638 after 29 LBFGS steps Proposed step size: 0.0000037211 New energy: -10088.7417678386 LBFGS step = 0.000003721 Function value and RMS = -10088.7417678386 0.0000028696 after 30 LBFGS steps Proposed step size: 0.0000027538 New energy: -10088.7417677874 LBFGS step = 0.000002754 Function value and RMS = -10088.7417677874 0.0000019221 after 31 LBFGS steps Proposed step size: 0.0000013200 New energy: -10088.7417677753 LBFGS step = 0.000001320 Function value and RMS = -10088.7417677753 0.0000014999 after 32 LBFGS steps Proposed step size: 0.0000016947 New energy: -10088.7417677362 LBFGS step = 0.000001695 Function value and RMS = -10088.7417677362 0.0000024055 after 33 LBFGS steps Proposed step size: 0.0000016163 New energy: -10088.7417677613 LBFGS step = 0.000001616 Function value and RMS = -10088.7417677613 0.0000021367 after 34 LBFGS steps Proposed step size: 0.0000022726 New energy: -10088.7417677799 LBFGS step = 0.000002273 Function value and RMS = -10088.7417677799 0.0000018477 after 35 LBFGS steps Proposed step size: 0.0000054093 New energy: -10088.7417677417 LBFGS step = 0.000005409 Function value and RMS = -10088.7417677417 0.0000028950 after 36 LBFGS steps Proposed step size: 0.0000028900 New energy: -10088.7417677119 LBFGS step = 0.000002890 Function value and RMS = -10088.7417677119 0.0000018812 after 37 LBFGS steps Proposed step size: 0.0000008278 New energy: -10088.7417677501 LBFGS step = 0.000000828 Function value and RMS = -10088.7417677501 0.0000017147 after 38 LBFGS steps Proposed step size: 0.0000034695 New energy: -10088.7417676952 LBFGS step = 0.000003469 Function value and RMS = -10088.7417676952 0.0000023190 after 39 LBFGS steps Proposed step size: 0.0000032557 New energy: -10088.7417677734 LBFGS step = 0.000003256 Function value and RMS = -10088.7417677734 0.0000041136 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003775409 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000041 Beginning of optimization cycle 229. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81007 -7.79831 -7.82183 -10088.741771716624 -10088.741771640256 -10088.741767773405 Predicted gradient component = -0.0000381842 Function value and RMS = -7.7983090250 0.0000342790 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0022215309 ,factor on device: 0.0022215309 ,G norm: 0.0022215309 Proposed step size: 0.0002221531 D,D2,D3,E+,E-,E = -7.81845 -7.79831 -7.83860 -10088.741771717556 -10088.741771647707 -10088.741767773405 Predicted gradient component = -0.0000349246 New energy: -7.7983090217 LBFGS step = 0.000000494 Function value and RMS = -7.7983090217 0.0000243641 after 1 LBFGS steps Eigenvalue % change = 0.000000042 Diagonal inverse Hessian elements = 0.0002260562 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798309 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798309 0.000000 0.500000 0.016183 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677445 0.0000041136 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000006152 New energy: -10088.7417677389 LBFGS step = 0.000000615 Function value and RMS = -10088.7417677389 0.0000016918 after 1 LBFGS steps Proposed step size: 0.0000005671 New energy: -10088.7417677902 LBFGS step = 0.000000567 Function value and RMS = -10088.7417677902 0.0000012042 after 2 LBFGS steps Proposed step size: 0.0000021007 New energy: -10088.7417677920 LBFGS step = 0.000002101 Function value and RMS = -10088.7417677920 0.0000017941 after 3 LBFGS steps Proposed step size: 0.0000030587 New energy: -10088.7417677287 LBFGS step = 0.000003059 Function value and RMS = -10088.7417677287 0.0000019651 after 4 LBFGS steps Proposed step size: 0.0000065675 New energy: -10088.7417678097 LBFGS step = 0.000006568 Function value and RMS = -10088.7417678097 0.0000066490 after 5 LBFGS steps Proposed step size: 0.0000014556 New energy: -10088.7417677781 LBFGS step = 0.000001456 Function value and RMS = -10088.7417677781 0.0000018790 after 6 LBFGS steps Proposed step size: 0.0000003261 New energy: -10088.7417677129 LBFGS step = 0.000000326 Function value and RMS = -10088.7417677129 0.0000012121 after 7 LBFGS steps Proposed step size: 0.0000015246 New energy: -10088.7417677017 LBFGS step = 0.000001525 Function value and RMS = -10088.7417677017 0.0000015637 after 8 LBFGS steps Proposed step size: 0.0000024455 New energy: -10088.7417676952 LBFGS step = 0.000002445 Function value and RMS = -10088.7417676952 0.0000017380 after 9 LBFGS steps Proposed step size: 0.0000061976 New energy: -10088.7417677706 LBFGS step = 0.000006198 Function value and RMS = -10088.7417677706 0.0000055164 after 10 LBFGS steps Proposed step size: 0.0000008980 New energy: -10088.7417677864 LBFGS step = 0.000000898 Function value and RMS = -10088.7417677864 0.0000013179 after 11 LBFGS steps Proposed step size: 0.0000001114 New energy: -10088.7417677948 LBFGS step = 0.000000111 Function value and RMS = -10088.7417677948 0.0000011531 after 12 LBFGS steps Proposed step size: 0.0000016117 New energy: -10088.7417677520 LBFGS step = 0.000001612 Function value and RMS = -10088.7417677520 0.0000015914 after 13 LBFGS steps Proposed step size: 0.0000034716 New energy: -10088.7417677101 LBFGS step = 0.000003472 Function value and RMS = -10088.7417677101 0.0000040565 after 14 LBFGS steps Proposed step size: 0.0000008540 New energy: -10088.7417677753 LBFGS step = 0.000000854 Function value and RMS = -10088.7417677753 0.0000016078 after 15 LBFGS steps Proposed step size: 0.0000014515 New energy: -10088.7417677697 LBFGS step = 0.000001451 Function value and RMS = -10088.7417677697 0.0000012300 after 16 LBFGS steps Proposed step size: 0.0000022139 New energy: -10088.7417677613 LBFGS step = 0.000002214 Function value and RMS = -10088.7417677613 0.0000015824 after 17 LBFGS steps Proposed step size: 0.0000036196 New energy: -10088.7417677678 LBFGS step = 0.000003620 Function value and RMS = -10088.7417677678 0.0000019418 after 18 LBFGS steps Proposed step size: 0.0000076512 New energy: -10088.7417677483 LBFGS step = 0.000007651 Function value and RMS = -10088.7417677483 0.0000062157 after 19 LBFGS steps Proposed step size: 0.0000012152 New energy: -10088.7417677538 LBFGS step = 0.000001215 Function value and RMS = -10088.7417677538 0.0000014877 after 20 LBFGS steps Proposed step size: 0.0000002793 New energy: -10088.7417677669 LBFGS step = 0.000000279 Function value and RMS = -10088.7417677669 0.0000011637 after 21 LBFGS steps Proposed step size: 0.0000011073 New energy: -10088.7417677175 LBFGS step = 0.000001107 Function value and RMS = -10088.7417677175 0.0000015262 after 22 LBFGS steps Proposed step size: 0.0000026452 New energy: -10088.7417677101 LBFGS step = 0.000002645 Function value and RMS = -10088.7417677101 0.0000018575 after 23 LBFGS steps Proposed step size: 0.0000076923 New energy: -10088.7417677362 LBFGS step = 0.000007692 Function value and RMS = -10088.7417677362 0.0000065515 after 24 LBFGS steps Proposed step size: 0.0000007080 New energy: -10088.7417677119 LBFGS step = 0.000000708 Function value and RMS = -10088.7417677119 0.0000014627 after 25 LBFGS steps Proposed step size: 0.0000006341 New energy: -10088.7417677687 LBFGS step = 0.000000634 Function value and RMS = -10088.7417677687 0.0000011477 after 26 LBFGS steps Proposed step size: 0.0000026263 New energy: -10088.7417676821 LBFGS step = 0.000002626 Function value and RMS = -10088.7417676821 0.0000015934 after 27 LBFGS steps Proposed step size: 0.0000031404 New energy: -10088.7417677240 LBFGS step = 0.000003140 Function value and RMS = -10088.7417677240 0.0000019834 after 28 LBFGS steps Proposed step size: 0.0000076433 New energy: -10088.7417677809 LBFGS step = 0.000007643 Function value and RMS = -10088.7417677809 0.0000045814 after 29 LBFGS steps Proposed step size: 0.0000011146 New energy: -10088.7417677687 LBFGS step = 0.000001115 Function value and RMS = -10088.7417677687 0.0000013940 after 30 LBFGS steps Proposed step size: 0.0000003675 New energy: -10088.7417677129 LBFGS step = 0.000000368 Function value and RMS = -10088.7417677129 0.0000012789 after 31 LBFGS steps Proposed step size: 0.0000010737 New energy: -10088.7417676942 LBFGS step = 0.000001074 Function value and RMS = -10088.7417676942 0.0000017170 after 32 LBFGS steps Proposed step size: 0.0000032248 New energy: -10088.7417677939 LBFGS step = 0.000003225 Function value and RMS = -10088.7417677939 0.0000027190 after 33 LBFGS steps Proposed step size: 0.0000050132 New energy: -10088.7417677315 LBFGS step = 0.000005013 Function value and RMS = -10088.7417677315 0.0000019934 after 34 LBFGS steps Proposed step size: 0.0000027020 New energy: -10088.7417677343 LBFGS step = 0.000002702 Function value and RMS = -10088.7417677343 0.0000014146 after 35 LBFGS steps Proposed step size: 0.0000042210 New energy: -10088.7417677725 LBFGS step = 0.000004221 Function value and RMS = -10088.7417677725 0.0000021436 after 36 LBFGS steps Proposed step size: 0.0000020066 New energy: -10088.7417676980 LBFGS step = 0.000002007 Function value and RMS = -10088.7417676980 0.0000023353 after 37 LBFGS steps Proposed step size: 0.0000011267 New energy: -10088.7417677138 LBFGS step = 0.000001127 Function value and RMS = -10088.7417677138 0.0000019135 after 38 LBFGS steps Proposed step size: 0.0000041339 New energy: -10088.7417677464 LBFGS step = 0.000004134 Function value and RMS = -10088.7417677464 0.0000031273 after 39 LBFGS steps Proposed step size: 0.0000012999 New energy: -10088.7417677166 LBFGS step = 0.000001300 Function value and RMS = -10088.7417677166 0.0000020354 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003554345 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000020 Beginning of optimization cycle 230. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.89668 -7.79831 -7.99506 -10088.741771639325 -10088.741771690547 -10088.741767716594 Predicted gradient component = 0.0000256114 Function value and RMS = -7.7983076681 0.0000270531 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0017532437 ,factor on device: 0.0017532437 ,G norm: 0.0017532437 Proposed step size: 0.0001753244 D,D2,D3,E+,E-,E = -7.90134 -7.79831 -8.00437 -10088.741771646775 -10088.741771687753 -10088.741767716594 Predicted gradient component = 0.0000204891 New energy: -7.7983076638 LBFGS step = 0.000000307 Function value and RMS = -7.7983076638 0.0000245184 after 1 LBFGS steps Eigenvalue % change = 0.000000055 Diagonal inverse Hessian elements = 0.0002741194 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798308 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798308 -0.000000 0.500000 0.004121 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677045 0.0000020354 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000004788 New energy: -10088.7417677632 LBFGS step = 0.000000479 Function value and RMS = -10088.7417677632 0.0000016166 after 1 LBFGS steps Proposed step size: 0.0000050335 New energy: -10088.7417676784 LBFGS step = 0.000005033 Function value and RMS = -10088.7417676784 0.0000017659 after 2 LBFGS steps Proposed step size: 0.0000031854 New energy: -10088.7417677483 LBFGS step = 0.000003185 Function value and RMS = -10088.7417677483 0.0000040134 after 3 LBFGS steps Proposed step size: 0.0000002526 New energy: -10088.7417677119 LBFGS step = 0.000000253 Function value and RMS = -10088.7417677119 0.0000018682 after 4 LBFGS steps Proposed step size: 0.0000011363 New energy: -10088.7417677585 LBFGS step = 0.000001136 Function value and RMS = -10088.7417677585 0.0000012152 after 5 LBFGS steps Proposed step size: 0.0000023276 New energy: -10088.7417676523 LBFGS step = 0.000002328 Function value and RMS = -10088.7417676523 0.0000017665 after 6 LBFGS steps Proposed step size: 0.0000027073 New energy: -10088.7417677306 LBFGS step = 0.000002707 Function value and RMS = -10088.7417677306 0.0000018326 after 7 LBFGS steps Proposed step size: 0.0000067811 New energy: -10088.7417677399 LBFGS step = 0.000006781 Function value and RMS = -10088.7417677399 0.0000048521 after 8 LBFGS steps Proposed step size: 0.0000037301 New energy: -10088.7417677110 LBFGS step = 0.000003730 Function value and RMS = -10088.7417677110 0.0000016883 after 9 LBFGS steps Proposed step size: 0.0000002179 New energy: -10088.7417677175 LBFGS step = 0.000000218 Function value and RMS = -10088.7417677175 0.0000012309 after 10 LBFGS steps Proposed step size: 0.0000010566 New energy: -10088.7417676523 LBFGS step = 0.000001057 Function value and RMS = -10088.7417676523 0.0000016703 after 11 LBFGS steps Proposed step size: 0.0000028938 New energy: -10088.7417677650 LBFGS step = 0.000002894 Function value and RMS = -10088.7417677650 0.0000033981 after 12 LBFGS steps Proposed step size: 0.0000017071 New energy: -10088.7417677389 LBFGS step = 0.000001707 Function value and RMS = -10088.7417677389 0.0000019369 after 13 LBFGS steps Proposed step size: 0.0000041673 New energy: -10088.7417677259 LBFGS step = 0.000004167 Function value and RMS = -10088.7417677259 0.0000015818 after 14 LBFGS steps Proposed step size: 0.0000028800 New energy: -10088.7417677045 LBFGS step = 0.000002880 Function value and RMS = -10088.7417677045 0.0000016787 after 15 LBFGS steps Proposed step size: 0.0000060837 New energy: -10088.7417677920 LBFGS step = 0.000006084 Function value and RMS = -10088.7417677920 0.0000026678 after 16 LBFGS steps Proposed step size: 0.0000084429 New energy: -10088.7417677734 LBFGS step = 0.000008443 Function value and RMS = -10088.7417677734 0.0000038693 after 17 LBFGS steps Proposed step size: 0.0000024450 New energy: -10088.7417677464 LBFGS step = 0.000002445 Function value and RMS = -10088.7417677464 0.0000013801 after 18 LBFGS steps Proposed step size: 0.0000007810 New energy: -10088.7417677669 LBFGS step = 0.000000781 Function value and RMS = -10088.7417677669 0.0000013673 after 19 LBFGS steps Proposed step size: 0.0000011937 New energy: -10088.7417677157 LBFGS step = 0.000001194 Function value and RMS = -10088.7417677157 0.0000018332 after 20 LBFGS steps Proposed step size: 0.0000046960 New energy: -10088.7417677315 LBFGS step = 0.000004696 Function value and RMS = -10088.7417677315 0.0000046684 after 21 LBFGS steps Proposed step size: 0.0000028038 New energy: -10088.7417676942 LBFGS step = 0.000002804 Function value and RMS = -10088.7417676942 0.0000017928 after 22 LBFGS steps Proposed step size: 0.0000032237 New energy: -10088.7417677166 LBFGS step = 0.000003224 Function value and RMS = -10088.7417677166 0.0000014129 after 23 LBFGS steps Proposed step size: 0.0000041956 New energy: -10088.7417677082 LBFGS step = 0.000004196 Function value and RMS = -10088.7417677082 0.0000017448 after 24 LBFGS steps Proposed step size: 0.0000048416 New energy: -10088.7417677054 LBFGS step = 0.000004842 Function value and RMS = -10088.7417677054 0.0000022139 after 25 LBFGS steps Proposed step size: 0.0000091201 New energy: -10088.7417677473 LBFGS step = 0.000009120 Function value and RMS = -10088.7417677473 0.0000049549 after 26 LBFGS steps Proposed step size: 0.0000024808 New energy: -10088.7417676905 LBFGS step = 0.000002481 Function value and RMS = -10088.7417676905 0.0000015017 after 27 LBFGS steps Proposed step size: 0.0000014044 New energy: -10088.7417677231 LBFGS step = 0.000001404 Function value and RMS = -10088.7417677231 0.0000014128 after 28 LBFGS steps Proposed step size: 0.0000004445 New energy: -10088.7417676607 LBFGS step = 0.000000445 Function value and RMS = -10088.7417676607 0.0000018395 after 29 LBFGS steps Proposed step size: 0.0000037927 New energy: -10088.7417677930 LBFGS step = 0.000003793 Function value and RMS = -10088.7417677930 0.0000032665 after 30 LBFGS steps Proposed step size: 0.0000057159 New energy: -10088.7417677185 LBFGS step = 0.000005716 Function value and RMS = -10088.7417677185 0.0000019749 after 31 LBFGS steps Proposed step size: 0.0000046209 New energy: -10088.7417677091 LBFGS step = 0.000004621 Function value and RMS = -10088.7417677091 0.0000015319 after 32 LBFGS steps Proposed step size: 0.0000076361 New energy: -10088.7417677855 LBFGS step = 0.000007636 Function value and RMS = -10088.7417677855 0.0000026036 after 33 LBFGS steps Proposed step size: 0.0000047091 New energy: -10088.7417677455 LBFGS step = 0.000004709 Function value and RMS = -10088.7417677455 0.0000029599 after 34 LBFGS steps Proposed step size: 0.0000003056 New energy: -10088.7417677743 LBFGS step = 0.000000306 Function value and RMS = -10088.7417677743 0.0000021035 after 35 LBFGS steps Proposed step size: 0.0000012534 New energy: -10088.7417677483 LBFGS step = 0.000001253 Function value and RMS = -10088.7417677483 0.0000020709 after 36 LBFGS steps Proposed step size: 0.0000023330 New energy: -10088.7417677753 LBFGS step = 0.000002333 Function value and RMS = -10088.7417677753 0.0000029810 after 37 LBFGS steps Proposed step size: 0.0000025135 New energy: -10088.7417678069 LBFGS step = 0.000002514 Function value and RMS = -10088.7417678069 0.0000024682 after 38 LBFGS steps Proposed step size: 0.0000113233 New energy: -10088.7417677976 LBFGS step = 0.000011323 Function value and RMS = -10088.7417677976 0.0000034553 after 39 LBFGS steps Proposed step size: 0.0000052470 New energy: -10088.7417677389 LBFGS step = 0.000005247 Function value and RMS = -10088.7417677389 0.0000031800 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003654656 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000032 Beginning of optimization cycle 231. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.75233 -7.79831 -7.70635 -10088.741771607660 -10088.741771622561 -10088.741767738946 Predicted gradient component = 0.0000074506 Function value and RMS = -7.7983109235 0.0000356107 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0023078353 ,factor on device: 0.0023078353 ,G norm: 0.0023078353 Proposed step size: 0.0002307835 D,D2,D3,E+,E-,E = -7.79796 -7.79831 -7.79762 -10088.741771638393 -10088.741771637462 -10088.741767738946 Predicted gradient component = -0.0000004657 New energy: -7.7983109250 LBFGS step = 0.000000533 Function value and RMS = -7.7983109250 0.0000244650 after 1 LBFGS steps Eigenvalue % change = 0.000000020 Diagonal inverse Hessian elements = 0.0002259754 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798311 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798311 -0.000000 0.500000 0.019514 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677464 0.0000031800 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000016311 New energy: -10088.7417677753 LBFGS step = 0.000001631 Function value and RMS = -10088.7417677753 0.0000017972 after 1 LBFGS steps Proposed step size: 0.0000003335 New energy: -10088.7417677613 LBFGS step = 0.000000334 Function value and RMS = -10088.7417677613 0.0000014228 after 2 LBFGS steps Proposed step size: 0.0000024311 New energy: -10088.7417677920 LBFGS step = 0.000002431 Function value and RMS = -10088.7417677920 0.0000020701 after 3 LBFGS steps Proposed step size: 0.0000048983 New energy: -10088.7417677799 LBFGS step = 0.000004898 Function value and RMS = -10088.7417677799 0.0000026874 after 4 LBFGS steps Proposed step size: 0.0000119504 New energy: -10088.7417677501 LBFGS step = 0.000011950 Function value and RMS = -10088.7417677501 0.0000043307 after 5 LBFGS steps Proposed step size: 0.0000006985 New energy: -10088.7417677706 LBFGS step = 0.000000698 Function value and RMS = -10088.7417677706 0.0000014629 after 6 LBFGS steps Proposed step size: 0.0000004414 New energy: -10088.7417676914 LBFGS step = 0.000000441 Function value and RMS = -10088.7417676914 0.0000016177 after 7 LBFGS steps Proposed step size: 0.0000023788 New energy: -10088.7417677538 LBFGS step = 0.000002379 Function value and RMS = -10088.7417677538 0.0000020407 after 8 LBFGS steps Proposed step size: 0.0000047613 New energy: -10088.7417677082 LBFGS step = 0.000004761 Function value and RMS = -10088.7417677082 0.0000060610 after 9 LBFGS steps Proposed step size: 0.0000023344 New energy: -10088.7417677082 LBFGS step = 0.000002334 Function value and RMS = -10088.7417677082 0.0000019836 after 10 LBFGS steps Proposed step size: 0.0000018595 New energy: -10088.7417677566 LBFGS step = 0.000001860 Function value and RMS = -10088.7417677566 0.0000013540 after 11 LBFGS steps Proposed step size: 0.0000032227 New energy: -10088.7417677389 LBFGS step = 0.000003223 Function value and RMS = -10088.7417677389 0.0000017616 after 12 LBFGS steps Proposed step size: 0.0000038477 New energy: -10088.7417677045 LBFGS step = 0.000003848 Function value and RMS = -10088.7417677045 0.0000019381 after 13 LBFGS steps Proposed step size: 0.0000096525 New energy: -10088.7417677660 LBFGS step = 0.000009653 Function value and RMS = -10088.7417677660 0.0000088307 after 14 LBFGS steps Proposed step size: 0.0000015530 New energy: -10088.7417676970 LBFGS step = 0.000001553 Function value and RMS = -10088.7417676970 0.0000016704 after 15 LBFGS steps Proposed step size: 0.0000001677 New energy: -10088.7417677166 LBFGS step = 0.000000168 Function value and RMS = -10088.7417677166 0.0000012736 after 16 LBFGS steps Proposed step size: 0.0000021124 New energy: -10088.7417677166 LBFGS step = 0.000002112 Function value and RMS = -10088.7417677166 0.0000016804 after 17 LBFGS steps Proposed step size: 0.0000040159 New energy: -10088.7417677455 LBFGS step = 0.000004016 Function value and RMS = -10088.7417677455 0.0000026181 after 18 LBFGS steps Proposed step size: 0.0000075292 New energy: -10088.7417677678 LBFGS step = 0.000007529 Function value and RMS = -10088.7417677678 0.0000023575 after 19 LBFGS steps Proposed step size: 0.0000022275 New energy: -10088.7417677585 LBFGS step = 0.000002228 Function value and RMS = -10088.7417677585 0.0000015355 after 20 LBFGS steps Proposed step size: 0.0000032779 New energy: -10088.7417677660 LBFGS step = 0.000003278 Function value and RMS = -10088.7417677660 0.0000019639 after 21 LBFGS steps Proposed step size: 0.0000028933 New energy: -10088.7417677511 LBFGS step = 0.000002893 Function value and RMS = -10088.7417677511 0.0000027133 after 22 LBFGS steps Proposed step size: 0.0000029018 New energy: -10088.7417677734 LBFGS step = 0.000002902 Function value and RMS = -10088.7417677734 0.0000019304 after 23 LBFGS steps Proposed step size: 0.0000047406 New energy: -10088.7417677166 LBFGS step = 0.000004741 Function value and RMS = -10088.7417677166 0.0000020008 after 24 LBFGS steps Proposed step size: 0.0000037706 New energy: -10088.7417676998 LBFGS step = 0.000003771 Function value and RMS = -10088.7417676998 0.0000031725 after 25 LBFGS steps Proposed step size: 0.0000002903 New energy: -10088.7417677026 LBFGS step = 0.000000290 Function value and RMS = -10088.7417677026 0.0000018635 after 26 LBFGS steps Proposed step size: 0.0000017492 New energy: -10088.7417677650 LBFGS step = 0.000001749 Function value and RMS = -10088.7417677650 0.0000016048 after 27 LBFGS steps Proposed step size: 0.0000026007 New energy: -10088.7417677054 LBFGS step = 0.000002601 Function value and RMS = -10088.7417677054 0.0000017992 after 28 LBFGS steps Proposed step size: 0.0000051081 New energy: -10088.7417677278 LBFGS step = 0.000005108 Function value and RMS = -10088.7417677278 0.0000030659 after 29 LBFGS steps Proposed step size: 0.0000063549 New energy: -10088.7417677483 LBFGS step = 0.000006355 Function value and RMS = -10088.7417677483 0.0000020675 after 30 LBFGS steps Proposed step size: 0.0000005479 New energy: -10088.7417676449 LBFGS step = 0.000000548 Function value and RMS = -10088.7417676449 0.0000014306 after 31 LBFGS steps Proposed step size: 0.0000013939 New energy: -10088.7417677538 LBFGS step = 0.000001394 Function value and RMS = -10088.7417677538 0.0000018834 after 32 LBFGS steps Proposed step size: 0.0000031343 New energy: -10088.7417676775 LBFGS step = 0.000003134 Function value and RMS = -10088.7417676775 0.0000034418 after 33 LBFGS steps Proposed step size: 0.0000014886 New energy: -10088.7417677464 LBFGS step = 0.000001489 Function value and RMS = -10088.7417677464 0.0000020841 after 34 LBFGS steps Proposed step size: 0.0000040410 New energy: -10088.7417677101 LBFGS step = 0.000004041 Function value and RMS = -10088.7417677101 0.0000014885 after 35 LBFGS steps Proposed step size: 0.0000024031 New energy: -10088.7417676523 LBFGS step = 0.000002403 Function value and RMS = -10088.7417676523 0.0000017236 after 36 LBFGS steps Proposed step size: 0.0000070777 New energy: -10088.7417677706 LBFGS step = 0.000007078 Function value and RMS = -10088.7417677706 0.0000039754 after 37 LBFGS steps Proposed step size: 0.0000016372 New energy: -10088.7417677306 LBFGS step = 0.000001637 Function value and RMS = -10088.7417677306 0.0000016942 after 38 LBFGS steps Proposed step size: 0.0000001898 New energy: -10088.7417677594 LBFGS step = 0.000000190 Function value and RMS = -10088.7417677594 0.0000015648 after 39 LBFGS steps Proposed step size: 0.0000013450 New energy: -10088.7417677483 LBFGS step = 0.000001345 Function value and RMS = -10088.7417677483 0.0000019069 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0014390043 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000019 Beginning of optimization cycle 232. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.74581 -7.79831 -7.69331 -10088.741771609522 -10088.741771632805 -10088.741767748259 Predicted gradient component = 0.0000116415 Function value and RMS = -7.7983073591 0.0000243281 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0015766433 ,factor on device: 0.0015766433 ,G norm: 0.0015766433 Proposed step size: 0.0001576643 D,D2,D3,E+,E-,E = -7.73929 -7.79831 -7.68027 -10088.741771634668 -10088.741771601140 -10088.741767748259 Predicted gradient component = -0.0000167638 New energy: -7.7983073460 LBFGS step = 0.000000249 Function value and RMS = -7.7983073460 0.0000236734 after 1 LBFGS steps Eigenvalue % change = 0.000000168 Diagonal inverse Hessian elements = 0.0005133819 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798307 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798307 -0.000000 0.500000 0.004607 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677790 0.0000019069 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000046177 New energy: -10088.7417677045 LBFGS step = 0.000004618 Function value and RMS = -10088.7417677045 0.0000045192 after 1 LBFGS steps Proposed step size: 0.0000017647 New energy: -10088.7417677352 LBFGS step = 0.000001765 Function value and RMS = -10088.7417677352 0.0000019876 after 2 LBFGS steps Proposed step size: 0.0000029756 New energy: -10088.7417677864 LBFGS step = 0.000002976 Function value and RMS = -10088.7417677864 0.0000014845 after 3 LBFGS steps Proposed step size: 0.0000033837 New energy: -10088.7417676756 LBFGS step = 0.000003384 Function value and RMS = -10088.7417676756 0.0000017375 after 4 LBFGS steps Proposed step size: 0.0000046666 New energy: -10088.7417677250 LBFGS step = 0.000004667 Function value and RMS = -10088.7417677250 0.0000020343 after 5 LBFGS steps Proposed step size: 0.0000104630 New energy: -10088.7417677268 LBFGS step = 0.000010463 Function value and RMS = -10088.7417677268 0.0000074995 after 6 LBFGS steps Proposed step size: 0.0000036881 New energy: -10088.7417677511 LBFGS step = 0.000003688 Function value and RMS = -10088.7417677511 0.0000014872 after 7 LBFGS steps Proposed step size: 0.0000007356 New energy: -10088.7417676831 LBFGS step = 0.000000736 Function value and RMS = -10088.7417676831 0.0000012392 after 8 LBFGS steps Proposed step size: 0.0000007737 New energy: -10088.7417677417 LBFGS step = 0.000000774 Function value and RMS = -10088.7417677417 0.0000016151 after 9 LBFGS steps Proposed step size: 0.0000032654 New energy: -10088.7417677166 LBFGS step = 0.000003265 Function value and RMS = -10088.7417677166 0.0000025410 after 10 LBFGS steps Proposed step size: 0.0000065497 New energy: -10088.7417677622 LBFGS step = 0.000006550 Function value and RMS = -10088.7417677622 0.0000024051 after 11 LBFGS steps Proposed step size: 0.0000023129 New energy: -10088.7417677250 LBFGS step = 0.000002313 Function value and RMS = -10088.7417677250 0.0000014170 after 12 LBFGS steps Proposed step size: 0.0000035954 New energy: -10088.7417677287 LBFGS step = 0.000003595 Function value and RMS = -10088.7417677287 0.0000017571 after 13 LBFGS steps Proposed step size: 0.0000027793 New energy: -10088.7417677492 LBFGS step = 0.000002779 Function value and RMS = -10088.7417677492 0.0000023412 after 14 LBFGS steps Proposed step size: 0.0000046715 New energy: -10088.7417677380 LBFGS step = 0.000004671 Function value and RMS = -10088.7417677380 0.0000020453 after 15 LBFGS steps Proposed step size: 0.0000038217 New energy: -10088.7417677203 LBFGS step = 0.000003822 Function value and RMS = -10088.7417677203 0.0000028806 after 16 LBFGS steps Proposed step size: 0.0000025784 New energy: -10088.7417677129 LBFGS step = 0.000002578 Function value and RMS = -10088.7417677129 0.0000019575 after 17 LBFGS steps Proposed step size: 0.0000013997 New energy: -10088.7417677492 LBFGS step = 0.000001400 Function value and RMS = -10088.7417677492 0.0000019170 after 18 LBFGS steps Proposed step size: 0.0000041621 New energy: -10088.7417677324 LBFGS step = 0.000004162 Function value and RMS = -10088.7417677324 0.0000027922 after 19 LBFGS steps Proposed step size: 0.0000059613 New energy: -10088.7417677464 LBFGS step = 0.000005961 Function value and RMS = -10088.7417677464 0.0000025291 after 20 LBFGS steps Proposed step size: 0.0000021989 New energy: -10088.7417677715 LBFGS step = 0.000002199 Function value and RMS = -10088.7417677715 0.0000017588 after 21 LBFGS steps Proposed step size: 0.0000049463 New energy: -10088.7417677687 LBFGS step = 0.000004946 Function value and RMS = -10088.7417677687 0.0000020710 after 22 LBFGS steps Proposed step size: 0.0000039548 New energy: -10088.7417677259 LBFGS step = 0.000003955 Function value and RMS = -10088.7417677259 0.0000030598 after 23 LBFGS steps Proposed step size: 0.0000021005 New energy: -10088.7417676495 LBFGS step = 0.000002101 Function value and RMS = -10088.7417676495 0.0000021553 after 24 LBFGS steps Proposed step size: 0.0000039623 New energy: -10088.7417677697 LBFGS step = 0.000003962 Function value and RMS = -10088.7417677697 0.0000021144 after 25 LBFGS steps Proposed step size: 0.0000029286 New energy: -10088.7417677185 LBFGS step = 0.000002929 Function value and RMS = -10088.7417677185 0.0000028844 after 26 LBFGS steps Proposed step size: 0.0000015080 New energy: -10088.7417677147 LBFGS step = 0.000001508 Function value and RMS = -10088.7417677147 0.0000020984 after 27 LBFGS steps Proposed step size: 0.0000057287 New energy: -10088.7417676803 LBFGS step = 0.000005729 Function value and RMS = -10088.7417676803 0.0000018033 after 28 LBFGS steps Proposed step size: 0.0000035159 New energy: -10088.7417677669 LBFGS step = 0.000003516 Function value and RMS = -10088.7417677669 0.0000024963 after 29 LBFGS steps Proposed step size: 0.0000040346 New energy: -10088.7417676784 LBFGS step = 0.000004035 Function value and RMS = -10088.7417676784 0.0000021586 after 30 LBFGS steps Proposed step size: 0.0000077137 New energy: -10088.7417677585 LBFGS step = 0.000007714 Function value and RMS = -10088.7417677585 0.0000051241 after 31 LBFGS steps Proposed step size: 0.0000026449 New energy: -10088.7417676877 LBFGS step = 0.000002645 Function value and RMS = -10088.7417676877 0.0000016451 after 32 LBFGS steps Proposed step size: 0.0000006501 New energy: -10088.7417677939 LBFGS step = 0.000000650 Function value and RMS = -10088.7417677939 0.0000014856 after 33 LBFGS steps Proposed step size: 0.0000020812 New energy: -10088.7417677315 LBFGS step = 0.000002081 Function value and RMS = -10088.7417677315 0.0000019973 after 34 LBFGS steps Proposed step size: 0.0000071282 New energy: -10088.7417677529 LBFGS step = 0.000007128 Function value and RMS = -10088.7417677529 0.0000066556 after 35 LBFGS steps Proposed step size: 0.0000008274 New energy: -10088.7417677343 LBFGS step = 0.000000827 Function value and RMS = -10088.7417677343 0.0000017840 after 36 LBFGS steps Proposed step size: 0.0000017379 New energy: -10088.7417677585 LBFGS step = 0.000001738 Function value and RMS = -10088.7417677585 0.0000012534 after 37 LBFGS steps Proposed step size: 0.0000052477 New energy: -10088.7417677511 LBFGS step = 0.000005248 Function value and RMS = -10088.7417677511 0.0000017153 after 38 LBFGS steps Proposed step size: 0.0000036957 New energy: -10088.7417677958 LBFGS step = 0.000003696 Function value and RMS = -10088.7417677958 0.0000018726 after 39 LBFGS steps Proposed step size: 0.0000105460 New energy: -10088.7417677650 LBFGS step = 0.000010546 Function value and RMS = -10088.7417677650 0.0000084640 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004109307 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000085 Beginning of optimization cycle 233. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.87433 -7.79830 -7.95037 -10088.741771711037 -10088.741771693341 -10088.741767765023 Predicted gradient component = -0.0000088476 Function value and RMS = -7.7982996889 0.0000239754 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0015537838 ,factor on device: 0.0015537838 ,G norm: 0.0015537838 Proposed step size: 0.0001553784 D,D2,D3,E+,E-,E = -7.87154 -7.79830 -7.94478 -10088.741771705449 -10088.741771696135 -10088.741767765023 Predicted gradient component = -0.0000046566 New energy: -7.7982996894 LBFGS step = 0.000000241 Function value and RMS = -7.7982996894 0.0000234250 after 1 LBFGS steps Eigenvalue % change = 0.000000007 Diagonal inverse Hessian elements = 0.0005502578 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798300 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798300 -0.000000 0.500000 0.005789 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677483 0.0000084640 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000031280 New energy: -10088.7417677781 LBFGS step = 0.000003128 Function value and RMS = -10088.7417677781 0.0000016599 after 1 LBFGS steps Proposed step size: 0.0000008068 New energy: -10088.7417677483 LBFGS step = 0.000000807 Function value and RMS = -10088.7417677483 0.0000012714 after 2 LBFGS steps Proposed step size: 0.0000011715 New energy: -10088.7417677213 LBFGS step = 0.000001172 Function value and RMS = -10088.7417677213 0.0000017125 after 3 LBFGS steps Proposed step size: 0.0000038405 New energy: -10088.7417677464 LBFGS step = 0.000003840 Function value and RMS = -10088.7417677464 0.0000024802 after 4 LBFGS steps Proposed step size: 0.0000087138 New energy: -10088.7417676952 LBFGS step = 0.000008714 Function value and RMS = -10088.7417676952 0.0000025591 after 5 LBFGS steps Proposed step size: 0.0000024411 New energy: -10088.7417677278 LBFGS step = 0.000002441 Function value and RMS = -10088.7417677278 0.0000015246 after 6 LBFGS steps Proposed step size: 0.0000027940 New energy: -10088.7417677315 LBFGS step = 0.000002794 Function value and RMS = -10088.7417677315 0.0000018469 after 7 LBFGS steps Proposed step size: 0.0000029011 New energy: -10088.7417677175 LBFGS step = 0.000002901 Function value and RMS = -10088.7417677175 0.0000024431 after 8 LBFGS steps Proposed step size: 0.0000042637 New energy: -10088.7417677566 LBFGS step = 0.000004264 Function value and RMS = -10088.7417677566 0.0000020198 after 9 LBFGS steps Proposed step size: 0.0000022457 New energy: -10088.7417677501 LBFGS step = 0.000002246 Function value and RMS = -10088.7417677501 0.0000017623 after 10 LBFGS steps Proposed step size: 0.0000023364 New energy: -10088.7417677734 LBFGS step = 0.000002336 Function value and RMS = -10088.7417677734 0.0000018321 after 11 LBFGS steps Proposed step size: 0.0000024117 New energy: -10088.7417677408 LBFGS step = 0.000002412 Function value and RMS = -10088.7417677408 0.0000020169 after 12 LBFGS steps Proposed step size: 0.0000055936 New energy: -10088.7417677073 LBFGS step = 0.000005594 Function value and RMS = -10088.7417677073 0.0000027458 after 13 LBFGS steps Proposed step size: 0.0000033055 New energy: -10088.7417677538 LBFGS step = 0.000003306 Function value and RMS = -10088.7417677538 0.0000016345 after 14 LBFGS steps Proposed step size: 0.0000010389 New energy: -10088.7417677771 LBFGS step = 0.000001039 Function value and RMS = -10088.7417677771 0.0000015933 after 15 LBFGS steps Proposed step size: 0.0000035484 New energy: -10088.7417677669 LBFGS step = 0.000003548 Function value and RMS = -10088.7417677669 0.0000024755 after 16 LBFGS steps Proposed step size: 0.0000056114 New energy: -10088.7417677185 LBFGS step = 0.000005611 Function value and RMS = -10088.7417677185 0.0000030580 after 17 LBFGS steps Proposed step size: 0.0000003903 New energy: -10088.7417677324 LBFGS step = 0.000000390 Function value and RMS = -10088.7417677324 0.0000014807 after 18 LBFGS steps Proposed step size: 0.0000016739 New energy: -10088.7417677129 LBFGS step = 0.000001674 Function value and RMS = -10088.7417677129 0.0000014676 after 19 LBFGS steps Proposed step size: 0.0000027735 New energy: -10088.7417677417 LBFGS step = 0.000002774 Function value and RMS = -10088.7417677417 0.0000018177 after 20 LBFGS steps Proposed step size: 0.0000079052 New energy: -10088.7417676868 LBFGS step = 0.000007905 Function value and RMS = -10088.7417676868 0.0000048021 after 21 LBFGS steps Proposed step size: 0.0000025445 New energy: -10088.7417677566 LBFGS step = 0.000002545 Function value and RMS = -10088.7417677566 0.0000017416 after 22 LBFGS steps Proposed step size: 0.0000011182 New energy: -10088.7417677725 LBFGS step = 0.000001118 Function value and RMS = -10088.7417677725 0.0000014667 after 23 LBFGS steps Proposed step size: 0.0000027953 New energy: -10088.7417677110 LBFGS step = 0.000002795 Function value and RMS = -10088.7417677110 0.0000018219 after 24 LBFGS steps Proposed step size: 0.0000049922 New energy: -10088.7417677110 LBFGS step = 0.000004992 Function value and RMS = -10088.7417677110 0.0000030809 after 25 LBFGS steps Proposed step size: 0.0000057588 New energy: -10088.7417676989 LBFGS step = 0.000005759 Function value and RMS = -10088.7417676989 0.0000018997 after 26 LBFGS steps Proposed step size: 0.0000020879 New energy: -10088.7417677585 LBFGS step = 0.000002088 Function value and RMS = -10088.7417677585 0.0000014340 after 27 LBFGS steps Proposed step size: 0.0000036841 New energy: -10088.7417677371 LBFGS step = 0.000003684 Function value and RMS = -10088.7417677371 0.0000023157 after 28 LBFGS steps Proposed step size: 0.0000028329 New energy: -10088.7417677594 LBFGS step = 0.000002833 Function value and RMS = -10088.7417677594 0.0000025683 after 29 LBFGS steps Proposed step size: 0.0000020403 New energy: -10088.7417677734 LBFGS step = 0.000002040 Function value and RMS = -10088.7417677734 0.0000019797 after 30 LBFGS steps Proposed step size: 0.0000064477 New energy: -10088.7417677660 LBFGS step = 0.000006448 Function value and RMS = -10088.7417677660 0.0000027683 after 31 LBFGS steps Proposed step size: 0.0000029072 New energy: -10088.7417677613 LBFGS step = 0.000002907 Function value and RMS = -10088.7417677613 0.0000026171 after 32 LBFGS steps Proposed step size: 0.0000003961 New energy: -10088.7417677483 LBFGS step = 0.000000396 Function value and RMS = -10088.7417677483 0.0000019504 after 33 LBFGS steps Proposed step size: 0.0000049892 New energy: -10088.7417676840 LBFGS step = 0.000004989 Function value and RMS = -10088.7417676840 0.0000017571 after 34 LBFGS steps Proposed step size: 0.0000034171 New energy: -10088.7417676859 LBFGS step = 0.000003417 Function value and RMS = -10088.7417676859 0.0000026068 after 35 LBFGS steps Proposed step size: 0.0000042579 New energy: -10088.7417677082 LBFGS step = 0.000004258 Function value and RMS = -10088.7417677082 0.0000022092 after 36 LBFGS steps Proposed step size: 0.0000108563 New energy: -10088.7417677827 LBFGS step = 0.000010856 Function value and RMS = -10088.7417677827 0.0000057037 after 37 LBFGS steps Proposed step size: 0.0000015912 New energy: -10088.7417677073 LBFGS step = 0.000001591 Function value and RMS = -10088.7417677073 0.0000016148 after 38 LBFGS steps Proposed step size: 0.0000012009 New energy: -10088.7417677306 LBFGS step = 0.000001201 Function value and RMS = -10088.7417677306 0.0000013772 after 39 LBFGS steps Proposed step size: 0.0000018536 New energy: -10088.7417677576 LBFGS step = 0.000001854 Function value and RMS = -10088.7417677576 0.0000021787 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0013448902 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000022 Beginning of optimization cycle 234. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.75885 -7.79830 -7.71939 -10088.741771663539 -10088.741771610454 -10088.741767757572 Predicted gradient component = -0.0000265427 Function value and RMS = -7.7983029443 0.0000236599 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0015333344 ,factor on device: 0.0015333344 ,G norm: 0.0015333344 Proposed step size: 0.0001533334 D,D2,D3,E+,E-,E = -7.78586 -7.79830 -7.77341 -10088.741771669127 -10088.741771631874 -10088.741767757572 Predicted gradient component = -0.0000186265 New energy: -7.7983029413 LBFGS step = 0.000000235 Function value and RMS = -7.7983029413 0.0000231123 after 1 LBFGS steps Eigenvalue % change = 0.000000038 Diagonal inverse Hessian elements = 0.0004400127 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798303 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798303 -0.000000 0.500000 0.005823 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677492 0.0000021787 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000070761 New energy: -10088.7417677520 LBFGS step = 0.000007076 Function value and RMS = -10088.7417677520 0.0000051051 after 1 LBFGS steps Proposed step size: 0.0000002437 New energy: -10088.7417677436 LBFGS step = 0.000000244 Function value and RMS = -10088.7417677436 0.0000017028 after 2 LBFGS steps Proposed step size: 0.0000022171 New energy: -10088.7417677967 LBFGS step = 0.000002217 Function value and RMS = -10088.7417677967 0.0000012792 after 3 LBFGS steps Proposed step size: 0.0000048663 New energy: -10088.7417677743 LBFGS step = 0.000004866 Function value and RMS = -10088.7417677743 0.0000017248 after 4 LBFGS steps Proposed step size: 0.0000045266 New energy: -10088.7417677771 LBFGS step = 0.000004527 Function value and RMS = -10088.7417677771 0.0000021490 after 5 LBFGS steps Proposed step size: 0.0000105215 New energy: -10088.7417677492 LBFGS step = 0.000010521 Function value and RMS = -10088.7417677492 0.0000054605 after 6 LBFGS steps Proposed step size: 0.0000031500 New energy: -10088.7417677296 LBFGS step = 0.000003150 Function value and RMS = -10088.7417677296 0.0000014441 after 7 LBFGS steps Proposed step size: 0.0000011306 New energy: -10088.7417677324 LBFGS step = 0.000001131 Function value and RMS = -10088.7417677324 0.0000013259 after 8 LBFGS steps Proposed step size: 0.0000007684 New energy: -10088.7417678125 LBFGS step = 0.000000768 Function value and RMS = -10088.7417678125 0.0000017632 after 9 LBFGS steps Proposed step size: 0.0000040062 New energy: -10088.7417678088 LBFGS step = 0.000004006 Function value and RMS = -10088.7417678088 0.0000032158 after 10 LBFGS steps Proposed step size: 0.0000058431 New energy: -10088.7417677296 LBFGS step = 0.000005843 Function value and RMS = -10088.7417677296 0.0000017980 after 11 LBFGS steps Proposed step size: 0.0000039458 New energy: -10088.7417677715 LBFGS step = 0.000003946 Function value and RMS = -10088.7417677715 0.0000013491 after 12 LBFGS steps Proposed step size: 0.0000058621 New energy: -10088.7417677259 LBFGS step = 0.000005862 Function value and RMS = -10088.7417677259 0.0000021998 after 13 LBFGS steps Proposed step size: 0.0000035784 New energy: -10088.7417677157 LBFGS step = 0.000003578 Function value and RMS = -10088.7417677157 0.0000025517 after 14 LBFGS steps Proposed step size: 0.0000003243 New energy: -10088.7417677687 LBFGS step = 0.000000324 Function value and RMS = -10088.7417677687 0.0000018373 after 15 LBFGS steps Proposed step size: 0.0000016763 New energy: -10088.7417677660 LBFGS step = 0.000001676 Function value and RMS = -10088.7417677660 0.0000019401 after 16 LBFGS steps Proposed step size: 0.0000018299 New energy: -10088.7417677529 LBFGS step = 0.000001830 Function value and RMS = -10088.7417677529 0.0000025978 after 17 LBFGS steps Proposed step size: 0.0000018126 New energy: -10088.7417677017 LBFGS step = 0.000001813 Function value and RMS = -10088.7417677017 0.0000019933 after 18 LBFGS steps Proposed step size: 0.0000090779 New energy: -10088.7417676682 LBFGS step = 0.000009078 Function value and RMS = -10088.7417676682 0.0000019113 after 19 LBFGS steps Proposed step size: 0.0000031314 New energy: -10088.7417677175 LBFGS step = 0.000003131 Function value and RMS = -10088.7417677175 0.0000029834 after 20 LBFGS steps Proposed step size: 0.0000006789 New energy: -10088.7417677268 LBFGS step = 0.000000679 Function value and RMS = -10088.7417677268 0.0000019501 after 21 LBFGS steps Proposed step size: 0.0000029157 New energy: -10088.7417677091 LBFGS step = 0.000002916 Function value and RMS = -10088.7417677091 0.0000016043 after 22 LBFGS steps Proposed step size: 0.0000021590 New energy: -10088.7417676654 LBFGS step = 0.000002159 Function value and RMS = -10088.7417676654 0.0000017996 after 23 LBFGS steps Proposed step size: 0.0000081360 New energy: -10088.7417677660 LBFGS step = 0.000008136 Function value and RMS = -10088.7417677660 0.0000038604 after 24 LBFGS steps Proposed step size: 0.0000067114 New energy: -10088.7417678069 LBFGS step = 0.000006711 Function value and RMS = -10088.7417678069 0.0000020344 after 25 LBFGS steps Proposed step size: 0.0000002102 New energy: -10088.7417676821 LBFGS step = 0.000000210 Function value and RMS = -10088.7417676821 0.0000014017 after 26 LBFGS steps Proposed step size: 0.0000019827 New energy: -10088.7417677343 LBFGS step = 0.000001983 Function value and RMS = -10088.7417677343 0.0000018134 after 27 LBFGS steps Proposed step size: 0.0000039938 New energy: -10088.7417677213 LBFGS step = 0.000003994 Function value and RMS = -10088.7417677213 0.0000028903 after 28 LBFGS steps Proposed step size: 0.0000027992 New energy: -10088.7417677427 LBFGS step = 0.000002799 Function value and RMS = -10088.7417677427 0.0000019452 after 29 LBFGS steps Proposed step size: 0.0000058359 New energy: -10088.7417677185 LBFGS step = 0.000005836 Function value and RMS = -10088.7417677185 0.0000017829 after 30 LBFGS steps Proposed step size: 0.0000032949 New energy: -10088.7417677362 LBFGS step = 0.000003295 Function value and RMS = -10088.7417677362 0.0000022443 after 31 LBFGS steps Proposed step size: 0.0000026533 New energy: -10088.7417677222 LBFGS step = 0.000002653 Function value and RMS = -10088.7417677222 0.0000020375 after 32 LBFGS steps Proposed step size: 0.0000072777 New energy: -10088.7417677734 LBFGS step = 0.000007278 Function value and RMS = -10088.7417677734 0.0000061800 after 33 LBFGS steps Proposed step size: 0.0000003301 New energy: -10088.7417677473 LBFGS step = 0.000000330 Function value and RMS = -10088.7417677473 0.0000014530 after 34 LBFGS steps Proposed step size: 0.0000004554 New energy: -10088.7417676868 LBFGS step = 0.000000455 Function value and RMS = -10088.7417676868 0.0000012304 after 35 LBFGS steps Proposed step size: 0.0000020752 New energy: -10088.7417676877 LBFGS step = 0.000002075 Function value and RMS = -10088.7417676877 0.0000016624 after 36 LBFGS steps Proposed step size: 0.0000053431 New energy: -10088.7417677110 LBFGS step = 0.000005343 Function value and RMS = -10088.7417677110 0.0000047598 after 37 LBFGS steps Proposed step size: 0.0000009466 New energy: -10088.7417677063 LBFGS step = 0.000000947 Function value and RMS = -10088.7417677063 0.0000017616 after 38 LBFGS steps Proposed step size: 0.0000021320 New energy: -10088.7417677538 LBFGS step = 0.000002132 Function value and RMS = -10088.7417677538 0.0000012182 after 39 LBFGS steps Proposed step size: 0.0000036513 New energy: -10088.7417677427 LBFGS step = 0.000003651 Function value and RMS = -10088.7417677427 0.0000015995 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0013196809 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000016 Beginning of optimization cycle 235. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81193 -7.79831 -7.82556 -10088.741771688685 -10088.741771608591 -10088.741767742671 Predicted gradient component = -0.0000400469 Function value and RMS = -7.7983070210 0.0000255743 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0016574020 ,factor on device: 0.0016574020 ,G norm: 0.0016574020 Proposed step size: 0.0001657402 D,D2,D3,E+,E-,E = -7.83615 -7.79831 -7.87399 -10088.741771712899 -10088.741771608591 -10088.741767742671 Predicted gradient component = -0.0000521541 New energy: -7.7983070125 LBFGS step = 0.000000275 Function value and RMS = -7.7983070125 0.0000232618 after 1 LBFGS steps Eigenvalue % change = 0.000000108 Diagonal inverse Hessian elements = 0.0002451960 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798307 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798307 0.000000 0.500000 0.005853 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677464 0.0000015995 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000034874 New energy: -10088.7417677864 LBFGS step = 0.000003487 Function value and RMS = -10088.7417677864 0.0000017670 after 1 LBFGS steps Proposed step size: 0.0000093204 New energy: -10088.7417677445 LBFGS step = 0.000009320 Function value and RMS = -10088.7417677445 0.0000074795 after 2 LBFGS steps Proposed step size: 0.0000028880 New energy: -10088.7417677175 LBFGS step = 0.000002888 Function value and RMS = -10088.7417677175 0.0000015535 after 3 LBFGS steps Proposed step size: 0.0000005150 New energy: -10088.7417677445 LBFGS step = 0.000000515 Function value and RMS = -10088.7417677445 0.0000011436 after 4 LBFGS steps Proposed step size: 0.0000015696 New energy: -10088.7417676644 LBFGS step = 0.000001570 Function value and RMS = -10088.7417676644 0.0000015690 after 5 LBFGS steps Proposed step size: 0.0000036333 New energy: -10088.7417677343 LBFGS step = 0.000003633 Function value and RMS = -10088.7417677343 0.0000020816 after 6 LBFGS steps Proposed step size: 0.0000099216 New energy: -10088.7417678144 LBFGS step = 0.000009922 Function value and RMS = -10088.7417678144 0.0000034126 after 7 LBFGS steps Proposed step size: 0.0000010256 New energy: -10088.7417677166 LBFGS step = 0.000001026 Function value and RMS = -10088.7417677166 0.0000013778 after 8 LBFGS steps Proposed step size: 0.0000011420 New energy: -10088.7417677231 LBFGS step = 0.000001142 Function value and RMS = -10088.7417677231 0.0000015396 after 9 LBFGS steps Proposed step size: 0.0000024413 New energy: -10088.7417677529 LBFGS step = 0.000002441 Function value and RMS = -10088.7417677529 0.0000018607 after 10 LBFGS steps Proposed step size: 0.0000066280 New energy: -10088.7417677008 LBFGS step = 0.000006628 Function value and RMS = -10088.7417677008 0.0000060132 after 11 LBFGS steps Proposed step size: 0.0000006214 New energy: -10088.7417677082 LBFGS step = 0.000000621 Function value and RMS = -10088.7417677082 0.0000017124 after 12 LBFGS steps Proposed step size: 0.0000009194 New energy: -10088.7417677427 LBFGS step = 0.000000919 Function value and RMS = -10088.7417677427 0.0000012243 after 13 LBFGS steps Proposed step size: 0.0000029081 New energy: -10088.7417677185 LBFGS step = 0.000002908 Function value and RMS = -10088.7417677185 0.0000015949 after 14 LBFGS steps Proposed step size: 0.0000039345 New energy: -10088.7417677650 LBFGS step = 0.000003935 Function value and RMS = -10088.7417677650 0.0000017914 after 15 LBFGS steps Proposed step size: 0.0000102884 New energy: -10088.7417677445 LBFGS step = 0.000010288 Function value and RMS = -10088.7417677445 0.0000082725 after 16 LBFGS steps Proposed step size: 0.0000017770 New energy: -10088.7417677343 LBFGS step = 0.000001777 Function value and RMS = -10088.7417677343 0.0000015251 after 17 LBFGS steps Proposed step size: 0.0000000950 New energy: -10088.7417676756 LBFGS step = 0.000000095 Function value and RMS = -10088.7417676756 0.0000011406 after 18 LBFGS steps Proposed step size: 0.0000019670 New energy: -10088.7417677259 LBFGS step = 0.000001967 Function value and RMS = -10088.7417677259 0.0000014645 after 19 LBFGS steps Proposed step size: 0.0000035144 New energy: -10088.7417676505 LBFGS step = 0.000003514 Function value and RMS = -10088.7417676505 0.0000019231 after 20 LBFGS steps Proposed step size: 0.0000089000 New energy: -10088.7417677622 LBFGS step = 0.000008900 Function value and RMS = -10088.7417677622 0.0000041398 after 21 LBFGS steps Proposed step size: 0.0000001466 New energy: -10088.7417677864 LBFGS step = 0.000000147 Function value and RMS = -10088.7417677864 0.0000013192 after 22 LBFGS steps Proposed step size: 0.0000005885 New energy: -10088.7417677697 LBFGS step = 0.000000588 Function value and RMS = -10088.7417677697 0.0000012864 after 23 LBFGS steps Proposed step size: 0.0000023287 New energy: -10088.7417677343 LBFGS step = 0.000002329 Function value and RMS = -10088.7417677343 0.0000016306 after 24 LBFGS steps Proposed step size: 0.0000048799 New energy: -10088.7417677380 LBFGS step = 0.000004880 Function value and RMS = -10088.7417677380 0.0000032463 after 25 LBFGS steps Proposed step size: 0.0000042866 New energy: -10088.7417677147 LBFGS step = 0.000004287 Function value and RMS = -10088.7417677147 0.0000016218 after 26 LBFGS steps Proposed step size: 0.0000018350 New energy: -10088.7417677483 LBFGS step = 0.000001835 Function value and RMS = -10088.7417677483 0.0000012566 after 27 LBFGS steps Proposed step size: 0.0000028994 New energy: -10088.7417677864 LBFGS step = 0.000002899 Function value and RMS = -10088.7417677864 0.0000017750 after 28 LBFGS steps Proposed step size: 0.0000037673 New energy: -10088.7417677650 LBFGS step = 0.000003767 Function value and RMS = -10088.7417677650 0.0000028543 after 29 LBFGS steps Proposed step size: 0.0000013431 New energy: -10088.7417677240 LBFGS step = 0.000001343 Function value and RMS = -10088.7417677240 0.0000017342 after 30 LBFGS steps Proposed step size: 0.0000027718 New energy: -10088.7417677231 LBFGS step = 0.000002772 Function value and RMS = -10088.7417677231 0.0000013668 after 31 LBFGS steps Proposed step size: 0.0000019931 New energy: -10088.7417677827 LBFGS step = 0.000001993 Function value and RMS = -10088.7417677827 0.0000016434 after 32 LBFGS steps Proposed step size: 0.0000054529 New energy: -10088.7417677566 LBFGS step = 0.000005453 Function value and RMS = -10088.7417677566 0.0000025158 after 33 LBFGS steps Proposed step size: 0.0000023497 New energy: -10088.7417677678 LBFGS step = 0.000002350 Function value and RMS = -10088.7417677678 0.0000015750 after 34 LBFGS steps Proposed step size: 0.0000010548 New energy: -10088.7417677743 LBFGS step = 0.000001055 Function value and RMS = -10088.7417677743 0.0000014577 after 35 LBFGS steps Proposed step size: 0.0000021353 New energy: -10088.7417677231 LBFGS step = 0.000002135 Function value and RMS = -10088.7417677231 0.0000018963 after 36 LBFGS steps Proposed step size: 0.0000036152 New energy: -10088.7417677501 LBFGS step = 0.000003615 Function value and RMS = -10088.7417677501 0.0000026128 after 37 LBFGS steps Proposed step size: 0.0000011759 New energy: -10088.7417677436 LBFGS step = 0.000001176 Function value and RMS = -10088.7417677436 0.0000014763 after 38 LBFGS steps Proposed step size: 0.0000024492 New energy: -10088.7417678116 LBFGS step = 0.000002449 Function value and RMS = -10088.7417678116 0.0000013641 after 39 LBFGS steps Proposed step size: 0.0000019798 New energy: -10088.7417677408 LBFGS step = 0.000001980 Function value and RMS = -10088.7417677408 0.0000015636 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0014363832 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000016 Beginning of optimization cycle 236. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80541 -7.79831 -7.81252 -10088.741771681234 -10088.741771605797 -10088.741767740808 Predicted gradient component = -0.0000377186 Function value and RMS = -7.7983104277 0.0000255567 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0016562636 ,factor on device: 0.0016562636 ,G norm: 0.0016562636 Proposed step size: 0.0001656264 D,D2,D3,E+,E-,E = -7.78958 -7.79831 -7.78085 -10088.741771672852 -10088.741771598347 -10088.741767740808 Predicted gradient component = -0.0000372529 New energy: -7.7983104350 LBFGS step = 0.000000274 Function value and RMS = -7.7983104350 0.0000231209 after 1 LBFGS steps Eigenvalue % change = 0.000000094 Diagonal inverse Hessian elements = 0.0002430089 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798310 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798310 0.000000 0.500000 0.026638 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677371 0.0000015636 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000062657 New energy: -10088.7417677781 LBFGS step = 0.000006266 Function value and RMS = -10088.7417677781 0.0000038693 after 1 LBFGS steps Proposed step size: 0.0000011708 New energy: -10088.7417677753 LBFGS step = 0.000001171 Function value and RMS = -10088.7417677753 0.0000014456 after 2 LBFGS steps Proposed step size: 0.0000001010 New energy: -10088.7417676989 LBFGS step = 0.000000101 Function value and RMS = -10088.7417676989 0.0000012400 after 3 LBFGS steps Proposed step size: 0.0000013336 New energy: -10088.7417677604 LBFGS step = 0.000001334 Function value and RMS = -10088.7417677604 0.0000015036 after 4 LBFGS steps Proposed step size: 0.0000036376 New energy: -10088.7417676831 LBFGS step = 0.000003638 Function value and RMS = -10088.7417676831 0.0000028686 after 5 LBFGS steps Proposed step size: 0.0000031608 New energy: -10088.7417677492 LBFGS step = 0.000003161 Function value and RMS = -10088.7417677492 0.0000016538 after 6 LBFGS steps Proposed step size: 0.0000030420 New energy: -10088.7417677557 LBFGS step = 0.000003042 Function value and RMS = -10088.7417677557 0.0000012467 after 7 LBFGS steps Proposed step size: 0.0000031364 New energy: -10088.7417677445 LBFGS step = 0.000003136 Function value and RMS = -10088.7417677445 0.0000017251 after 8 LBFGS steps Proposed step size: 0.0000030046 New energy: -10088.7417677352 LBFGS step = 0.000003005 Function value and RMS = -10088.7417677352 0.0000019308 after 9 LBFGS steps Proposed step size: 0.0000020351 New energy: -10088.7417677324 LBFGS step = 0.000002035 Function value and RMS = -10088.7417677324 0.0000015555 after 10 LBFGS steps Proposed step size: 0.0000030390 New energy: -10088.7417677511 LBFGS step = 0.000003039 Function value and RMS = -10088.7417677511 0.0000020347 after 11 LBFGS steps Proposed step size: 0.0000011542 New energy: -10088.7417677445 LBFGS step = 0.000001154 Function value and RMS = -10088.7417677445 0.0000016695 after 12 LBFGS steps Proposed step size: 0.0000012783 New energy: -10088.7417677836 LBFGS step = 0.000001278 Function value and RMS = -10088.7417677836 0.0000015458 after 13 LBFGS steps Proposed step size: 0.0000046593 New energy: -10088.7417677240 LBFGS step = 0.000004659 Function value and RMS = -10088.7417677240 0.0000022553 after 14 LBFGS steps Proposed step size: 0.0000037060 New energy: -10088.7417677538 LBFGS step = 0.000003706 Function value and RMS = -10088.7417677538 0.0000020550 after 15 LBFGS steps Proposed step size: 0.0000014379 New energy: -10088.7417676896 LBFGS step = 0.000001438 Function value and RMS = -10088.7417676896 0.0000015398 after 16 LBFGS steps Proposed step size: 0.0000037602 New energy: -10088.7417677147 LBFGS step = 0.000003760 Function value and RMS = -10088.7417677147 0.0000014771 after 17 LBFGS steps Proposed step size: 0.0000027045 New energy: -10088.7417677687 LBFGS step = 0.000002704 Function value and RMS = -10088.7417677687 0.0000023288 after 18 LBFGS steps Proposed step size: 0.0000020667 New energy: -10088.7417677464 LBFGS step = 0.000002067 Function value and RMS = -10088.7417677464 0.0000016868 after 19 LBFGS steps Proposed step size: 0.0000032725 New energy: -10088.7417677445 LBFGS step = 0.000003273 Function value and RMS = -10088.7417677445 0.0000016148 after 20 LBFGS steps Proposed step size: 0.0000022936 New energy: -10088.7417676756 LBFGS step = 0.000002294 Function value and RMS = -10088.7417676756 0.0000017250 after 21 LBFGS steps Proposed step size: 0.0000025951 New energy: -10088.7417677343 LBFGS step = 0.000002595 Function value and RMS = -10088.7417677343 0.0000016203 after 22 LBFGS steps Proposed step size: 0.0000050894 New energy: -10088.7417677613 LBFGS step = 0.000005089 Function value and RMS = -10088.7417677613 0.0000024250 after 23 LBFGS steps Proposed step size: 0.0000017379 New energy: -10088.7417677771 LBFGS step = 0.000001738 Function value and RMS = -10088.7417677771 0.0000015296 after 24 LBFGS steps Proposed step size: 0.0000009819 New energy: -10088.7417677240 LBFGS step = 0.000000982 Function value and RMS = -10088.7417677240 0.0000014936 after 25 LBFGS steps Proposed step size: 0.0000027145 New energy: -10088.7417677259 LBFGS step = 0.000002714 Function value and RMS = -10088.7417677259 0.0000017764 after 26 LBFGS steps Proposed step size: 0.0000050694 New energy: -10088.7417677483 LBFGS step = 0.000005069 Function value and RMS = -10088.7417677483 0.0000038968 after 27 LBFGS steps Proposed step size: 0.0000000983 New energy: -10088.7417677557 LBFGS step = 0.000000098 Function value and RMS = -10088.7417677557 0.0000014728 after 28 LBFGS steps Proposed step size: 0.0000011184 New energy: -10088.7417677101 LBFGS step = 0.000001118 Function value and RMS = -10088.7417677101 0.0000011033 after 29 LBFGS steps Proposed step size: 0.0000024556 New energy: -10088.7417677492 LBFGS step = 0.000002456 Function value and RMS = -10088.7417677492 0.0000014473 after 30 LBFGS steps Proposed step size: 0.0000034690 New energy: -10088.7417677380 LBFGS step = 0.000003469 Function value and RMS = -10088.7417677380 0.0000017178 after 31 LBFGS steps Proposed step size: 0.0000091738 New energy: -10088.7417677697 LBFGS step = 0.000009174 Function value and RMS = -10088.7417677697 0.0000053280 after 32 LBFGS steps Proposed step size: 0.0000018210 New energy: -10088.7417676924 LBFGS step = 0.000001821 Function value and RMS = -10088.7417676924 0.0000012222 after 33 LBFGS steps Proposed step size: 0.0000003774 New energy: -10088.7417677911 LBFGS step = 0.000000377 Function value and RMS = -10088.7417677911 0.0000010580 after 34 LBFGS steps Proposed step size: 0.0000014607 New energy: -10088.7417677278 LBFGS step = 0.000001461 Function value and RMS = -10088.7417677278 0.0000014345 after 35 LBFGS steps Proposed step size: 0.0000029357 New energy: -10088.7417678153 LBFGS step = 0.000002936 Function value and RMS = -10088.7417678153 0.0000025696 after 36 LBFGS steps Proposed step size: 0.0000042977 New energy: -10088.7417677175 LBFGS step = 0.000004298 Function value and RMS = -10088.7417677175 0.0000015371 after 37 LBFGS steps Proposed step size: 0.0000036696 New energy: -10088.7417677669 LBFGS step = 0.000003670 Function value and RMS = -10088.7417677669 0.0000012534 after 38 LBFGS steps Proposed step size: 0.0000040646 New energy: -10088.7417677455 LBFGS step = 0.000004065 Function value and RMS = -10088.7417677455 0.0000019621 after 39 LBFGS steps Proposed step size: 0.0000024421 New energy: -10088.7417678153 LBFGS step = 0.000002442 Function value and RMS = -10088.7417678153 0.0000016997 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005345451 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000017 Beginning of optimization cycle 237. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.65268 -7.79832 -7.50704 -10088.741771669127 -10088.741771614179 -10088.741767815314 Predicted gradient component = -0.0000274740 Function value and RMS = -7.7983175638 0.0000246027 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0015944404 ,factor on device: 0.0015944404 ,G norm: 0.0015944404 Proposed step size: 0.0001594440 D,D2,D3,E+,E-,E = -7.65175 -7.79832 -7.50517 -10088.741771671921 -10088.741771610454 -10088.741767815314 Predicted gradient component = -0.0000307336 New energy: -7.7983175571 LBFGS step = 0.000000254 Function value and RMS = -7.7983175571 0.0000233760 after 1 LBFGS steps Eigenvalue % change = 0.000000085 Diagonal inverse Hessian elements = 0.0003162850 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798318 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798318 0.000000 0.500000 0.014442 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417678153 0.0000016997 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000021708 New energy: -10088.7417677585 LBFGS step = 0.000002171 Function value and RMS = -10088.7417677585 0.0000014947 after 1 LBFGS steps Proposed step size: 0.0000031726 New energy: -10088.7417676970 LBFGS step = 0.000003173 Function value and RMS = -10088.7417676970 0.0000022245 after 2 LBFGS steps Proposed step size: 0.0000030035 New energy: -10088.7417677641 LBFGS step = 0.000003003 Function value and RMS = -10088.7417677641 0.0000018897 after 3 LBFGS steps Proposed step size: 0.0000014453 New energy: -10088.7417676980 LBFGS step = 0.000001445 Function value and RMS = -10088.7417676980 0.0000014814 after 4 LBFGS steps Proposed step size: 0.0000044756 New energy: -10088.7417677604 LBFGS step = 0.000004476 Function value and RMS = -10088.7417677604 0.0000015558 after 5 LBFGS steps Proposed step size: 0.0000036594 New energy: -10088.7417678041 LBFGS step = 0.000003659 Function value and RMS = -10088.7417678041 0.0000025487 after 6 LBFGS steps Proposed step size: 0.0000013526 New energy: -10088.7417677613 LBFGS step = 0.000001353 Function value and RMS = -10088.7417677613 0.0000016294 after 7 LBFGS steps Proposed step size: 0.0000030030 New energy: -10088.7417676710 LBFGS step = 0.000003003 Function value and RMS = -10088.7417676710 0.0000011861 after 8 LBFGS steps Proposed step size: 0.0000015293 New energy: -10088.7417677380 LBFGS step = 0.000001529 Function value and RMS = -10088.7417677380 0.0000013110 after 9 LBFGS steps Proposed step size: 0.0000050925 New energy: -10088.7417677734 LBFGS step = 0.000005093 Function value and RMS = -10088.7417677734 0.0000031352 after 10 LBFGS steps Proposed step size: 0.0000009703 New energy: -10088.7417677632 LBFGS step = 0.000000970 Function value and RMS = -10088.7417677632 0.0000013385 after 11 LBFGS steps Proposed step size: 0.0000002848 New energy: -10088.7417677799 LBFGS step = 0.000000285 Function value and RMS = -10088.7417677799 0.0000012310 after 12 LBFGS steps Proposed step size: 0.0000022039 New energy: -10088.7417677138 LBFGS step = 0.000002204 Function value and RMS = -10088.7417677138 0.0000014891 after 13 LBFGS steps Proposed step size: 0.0000046774 New energy: -10088.7417677352 LBFGS step = 0.000004677 Function value and RMS = -10088.7417677352 0.0000038583 after 14 LBFGS steps Proposed step size: 0.0000006832 New energy: -10088.7417677948 LBFGS step = 0.000000683 Function value and RMS = -10088.7417677948 0.0000014630 after 15 LBFGS steps Proposed step size: 0.0000014785 New energy: -10088.7417677473 LBFGS step = 0.000001479 Function value and RMS = -10088.7417677473 0.0000010704 after 16 LBFGS steps Proposed step size: 0.0000025807 New energy: -10088.7417677352 LBFGS step = 0.000002581 Function value and RMS = -10088.7417677352 0.0000013707 after 17 LBFGS steps Proposed step size: 0.0000034021 New energy: -10088.7417677753 LBFGS step = 0.000003402 Function value and RMS = -10088.7417677753 0.0000015220 after 18 LBFGS steps Proposed step size: 0.0000091818 New energy: -10088.7417677334 LBFGS step = 0.000009182 Function value and RMS = -10088.7417677334 0.0000064012 after 19 LBFGS steps Proposed step size: 0.0000022580 New energy: -10088.7417676598 LBFGS step = 0.000002258 Function value and RMS = -10088.7417676598 0.0000012688 after 20 LBFGS steps Proposed step size: 0.0000002208 New energy: -10088.7417677734 LBFGS step = 0.000000221 Function value and RMS = -10088.7417677734 0.0000009869 after 21 LBFGS steps Diagonal inverse Hessian elements = 0.0006764918 Reason for termination: Convergence achieved True RMS grad = 0.0000010 Reason for termination: Converged to a transition state of Hessian index 1 Resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7558141435 0.1199203405 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 1000 First step factor: 0.1286715409 ,factor on device: 0.1286715409 ,G norm: 7.7717263122 Proposed step size: 0.7771726312 New energy: -10078.1740856962 Function increased from -10088.7558141435 to -10078.1740856962 - reducing step size to 0.0100000000 New energy: -10088.7198064402 Function increased from -10088.7558141435 to -10088.7198064402 - reducing step size to 0.0010000000 New energy: -10088.7624484571 LBFGS step = 0.001000000 Function value and RMS = -10088.7624484571 0.0849397723 after 1 LBFGS steps Proposed step size: 0.0025092447 New energy: -10088.7694400419 LBFGS step = 0.002509245 Function value and RMS = -10088.7694400419 0.0112261610 after 2 LBFGS steps Proposed step size: 0.0003427578 New energy: -10088.7696725121 LBFGS step = 0.000342758 Function value and RMS = -10088.7696725121 0.0108927213 after 3 LBFGS steps Proposed step size: 0.0068909188 New energy: -10088.7729512909 LBFGS step = 0.006890919 Function value and RMS = -10088.7729512909 0.0251620602 after 4 LBFGS steps Proposed step size: 0.0105418962 New energy: -10088.7772700274 LBFGS step = 0.010541896 Function value and RMS = -10088.7772700274 0.0420904823 after 5 LBFGS steps Proposed step size: 0.0487028612 New energy: -10088.7949205423 LBFGS step = 0.048702861 Function value and RMS = -10088.7949205423 0.0846172543 after 6 LBFGS steps Proposed step size: 0.1446593963 New energy: -10088.7769570835 Function increased from -10088.7949205423 to -10088.7769570835 - reducing step size to 0.0100000000 New energy: -10088.7990846029 LBFGS step = 0.010000000 Function value and RMS = -10088.7990846029 0.0931740394 after 7 LBFGS steps Proposed step size: 0.3006115227 New energy: -10088.7948247707 Function increased from -10088.7990846029 to -10088.7948247707 - reducing step size to 0.0100000000 New energy: -10088.8039745940 LBFGS step = 0.010000000 Function value and RMS = -10088.8039745940 0.1013032688 after 8 LBFGS steps Proposed step size: 0.4621070287 New energy: -10088.7993668821 Function increased from -10088.8039745940 to -10088.7993668821 - reducing step size to 0.0100000000 New energy: -10088.8093033405 LBFGS step = 0.010000000 Function value and RMS = -10088.8093033405 0.1098829749 after 9 LBFGS steps Proposed step size: 0.3382005326 New energy: -10088.8005848881 Function increased from -10088.8093033405 to -10088.8005848881 - reducing step size to 0.0100000000 New energy: -10088.8149897009 LBFGS step = 0.010000000 Function value and RMS = -10088.8149897009 0.1192541696 after 10 LBFGS steps Proposed step size: 0.2294787292 New energy: -10088.8008982148 Function increased from -10088.8149897009 to -10088.8008982148 - reducing step size to 0.0100000000 New energy: -10088.8210468283 LBFGS step = 0.010000000 Function value and RMS = -10088.8210468283 0.1295247949 after 11 LBFGS steps Proposed step size: 0.1650169044 New energy: -10088.8014339348 Function increased from -10088.8210468283 to -10088.8014339348 - reducing step size to 0.0100000000 New energy: -10088.8275463283 LBFGS step = 0.010000000 Function value and RMS = -10088.8275463283 0.1407032865 after 12 LBFGS steps Proposed step size: 0.1265690433 New energy: -10088.8030428588 Function increased from -10088.8275463283 to -10088.8030428588 - reducing step size to 0.0100000000 New energy: -10088.8346122699 LBFGS step = 0.010000000 Function value and RMS = -10088.8346122699 0.1527358616 after 13 LBFGS steps Proposed step size: 0.1026418771 New energy: -10088.8065661862 Function increased from -10088.8346122699 to -10088.8065661862 - reducing step size to 0.0100000000 New energy: -10088.8424230041 LBFGS step = 0.010000000 Function value and RMS = -10088.8424230041 0.1655070062 after 14 LBFGS steps Proposed step size: 0.0872842650 New energy: -10088.8393193027 Function increased from -10088.8424230041 to -10088.8393193027 - reducing step size to 0.0087284265 New energy: -10088.8501585163 LBFGS step = 0.008728427 Function value and RMS = -10088.8501585163 0.1769286632 after 15 LBFGS steps Proposed step size: 0.0805518701 New energy: -10088.8623849144 LBFGS step = 0.080551870 Function value and RMS = -10088.8623849144 0.3866625163 after 16 LBFGS steps Proposed step size: 0.0465568038 New energy: -10088.8981432719 LBFGS step = 0.046556804 Function value and RMS = -10088.8981432719 0.2255530742 after 17 LBFGS steps Proposed step size: 0.0059336053 New energy: -10088.9187200963 LBFGS step = 0.005933605 Function value and RMS = -10088.9187200963 0.2056677367 after 18 LBFGS steps Proposed step size: 0.0375323936 New energy: -10088.9859995060 LBFGS step = 0.037532394 Function value and RMS = -10088.9859995060 0.2369953293 after 19 LBFGS steps Proposed step size: 0.0363959997 New energy: -10089.0389057137 LBFGS step = 0.036396000 Function value and RMS = -10089.0389057137 0.2523607614 after 20 LBFGS steps Proposed step size: 0.0501502958 New energy: -10089.0894659599 LBFGS step = 0.050150296 Function value and RMS = -10089.0894659599 0.2644227778 after 21 LBFGS steps Proposed step size: 0.0291235852 New energy: -10089.1581141353 LBFGS step = 0.029123585 Function value and RMS = -10089.1581141353 0.1513388846 after 22 LBFGS steps Proposed step size: 0.0344400804 New energy: -10089.2076630685 LBFGS step = 0.034440080 Function value and RMS = -10089.2076630685 0.1757686718 after 23 LBFGS steps Proposed step size: 0.0361855449 New energy: -10089.2651394131 LBFGS step = 0.036185545 Function value and RMS = -10089.2651394131 0.1438185619 after 24 LBFGS steps Proposed step size: 0.0878490701 New energy: -10089.2863775855 LBFGS step = 0.087849070 Function value and RMS = -10089.2863775855 0.2845565373 after 25 LBFGS steps Proposed step size: 0.0352348642 New energy: -10089.3487024140 LBFGS step = 0.035234864 Function value and RMS = -10089.3487024140 0.1186332884 after 26 LBFGS steps Proposed step size: 0.0204828492 New energy: -10089.3842818178 LBFGS step = 0.020482849 Function value and RMS = -10089.3842818178 0.0622588431 after 27 LBFGS steps Proposed step size: 0.0681071441 New energy: -10089.4274033885 LBFGS step = 0.068107144 Function value and RMS = -10089.4274033885 0.1026981865 after 28 LBFGS steps Proposed step size: 0.0264808528 New energy: -10089.4557338925 LBFGS step = 0.026480853 Function value and RMS = -10089.4557338925 0.0833085225 after 29 LBFGS steps Proposed step size: 0.0260121261 New energy: -10089.4712842470 LBFGS step = 0.026012126 Function value and RMS = -10089.4712842470 0.0716375741 after 30 LBFGS steps Proposed step size: 0.0145073349 New energy: -10089.4813225437 LBFGS step = 0.014507335 Function value and RMS = -10089.4813225437 0.0603184560 after 31 LBFGS steps Proposed step size: 0.0331423094 New energy: -10089.4968380481 LBFGS step = 0.033142309 Function value and RMS = -10089.4968380481 0.0607542605 after 32 LBFGS steps Proposed step size: 0.0402199025 New energy: -10089.5166212767 LBFGS step = 0.040219902 Function value and RMS = -10089.5166212767 0.1056395689 after 33 LBFGS steps Proposed step size: 0.0576116856 New energy: -10089.5253164303 LBFGS step = 0.057611686 Function value and RMS = -10089.5253164303 0.0734993167 after 34 LBFGS steps Proposed step size: 0.0249739708 New energy: -10089.5250337273 Function increased from -10089.5253164303 to -10089.5250337273 - reducing step size to 0.0024973971 New energy: -10089.5287913010 LBFGS step = 0.002497397 Function value and RMS = -10089.5287913010 0.0633917973 after 35 LBFGS steps Proposed step size: 0.0179248239 New energy: -10089.5437420160 LBFGS step = 0.017924824 Function value and RMS = -10089.5437420160 0.0528197708 after 36 LBFGS steps Proposed step size: 0.0084860154 New energy: -10089.5510614170 LBFGS step = 0.008486015 Function value and RMS = -10089.5510614170 0.0621795530 after 37 LBFGS steps Proposed step size: 0.0200010573 New energy: -10089.5633207858 LBFGS step = 0.020001057 Function value and RMS = -10089.5633207858 0.0724635552 after 38 LBFGS steps Proposed step size: 0.0144601582 New energy: -10089.5669828039 LBFGS step = 0.014460158 Function value and RMS = -10089.5669828039 0.0905407777 after 39 LBFGS steps Proposed step size: 0.0098298118 New energy: -10089.5738702491 LBFGS step = 0.009829812 Function value and RMS = -10089.5738702491 0.0334824185 after 40 LBFGS steps Proposed step size: 0.0100522596 New energy: -10089.5772497160 LBFGS step = 0.010052260 Function value and RMS = -10089.5772497160 0.0332104133 after 41 LBFGS steps Proposed step size: 0.0138196007 New energy: -10089.5822228985 LBFGS step = 0.013819601 Function value and RMS = -10089.5822228985 0.0484520472 after 42 LBFGS steps Proposed step size: 0.0170027240 New energy: -10089.5889345901 LBFGS step = 0.017002724 Function value and RMS = -10089.5889345901 0.0542115302 after 43 LBFGS steps Proposed step size: 0.0286753351 New energy: -10089.5868787980 Function increased from -10089.5889345901 to -10089.5868787980 - reducing step size to 0.0028675335 New energy: -10089.5904831002 LBFGS step = 0.002867534 Function value and RMS = -10089.5904831002 0.0492940210 after 44 LBFGS steps Proposed step size: 0.0182150937 New energy: -10089.5975306425 LBFGS step = 0.018215094 Function value and RMS = -10089.5975306425 0.0288048074 after 45 LBFGS steps Proposed step size: 0.0142042616 New energy: -10089.6017620694 LBFGS step = 0.014204262 Function value and RMS = -10089.6017620694 0.0327143827 after 46 LBFGS steps Proposed step size: 0.0313741424 New energy: -10089.6089498885 LBFGS step = 0.031374142 Function value and RMS = -10089.6089498885 0.0448293934 after 47 LBFGS steps Proposed step size: 0.0123005062 New energy: -10089.6135251680 LBFGS step = 0.012300506 Function value and RMS = -10089.6135251680 0.0538177331 after 48 LBFGS steps Proposed step size: 0.0080566412 New energy: -10089.6176585667 LBFGS step = 0.008056641 Function value and RMS = -10089.6176585667 0.0388086760 after 49 LBFGS steps Proposed step size: 0.0132412285 New energy: -10089.6246584253 LBFGS step = 0.013241228 Function value and RMS = -10089.6246584253 0.0373521892 after 50 LBFGS steps Proposed step size: 0.0133637557 New energy: -10089.6281363955 LBFGS step = 0.013363756 Function value and RMS = -10089.6281363955 0.0551263731 after 51 LBFGS steps Proposed step size: 0.0093607476 New energy: -10089.6317108758 LBFGS step = 0.009360748 Function value and RMS = -10089.6317108758 0.0295303340 after 52 LBFGS steps Proposed step size: 0.0090650907 New energy: -10089.6344196154 LBFGS step = 0.009065091 Function value and RMS = -10089.6344196154 0.0237175194 after 53 LBFGS steps Proposed step size: 0.0076490402 New energy: -10089.6364299702 LBFGS step = 0.007649040 Function value and RMS = -10089.6364299702 0.0267024000 after 54 LBFGS steps Proposed step size: 0.0111914594 New energy: -10089.6397202313 LBFGS step = 0.011191459 Function value and RMS = -10089.6397202313 0.0287046314 after 55 LBFGS steps Proposed step size: 0.0118630385 New energy: -10089.6420421833 LBFGS step = 0.011863038 Function value and RMS = -10089.6420421833 0.0517035387 after 56 LBFGS steps Proposed step size: 0.0054863038 New energy: -10089.6449943390 LBFGS step = 0.005486304 Function value and RMS = -10089.6449943390 0.0262900530 after 57 LBFGS steps Proposed step size: 0.0056882958 New energy: -10089.6473858701 LBFGS step = 0.005688296 Function value and RMS = -10089.6473858701 0.0254203872 after 58 LBFGS steps Proposed step size: 0.0100790594 New energy: -10089.6502443552 LBFGS step = 0.010079059 Function value and RMS = -10089.6502443552 0.0314452379 after 59 LBFGS steps Proposed step size: 0.0267995293 New energy: -10089.6541369520 LBFGS step = 0.026799529 Function value and RMS = -10089.6541369520 0.0636123741 after 60 LBFGS steps Proposed step size: 0.0166387232 New energy: -10089.6592939254 LBFGS step = 0.016638723 Function value and RMS = -10089.6592939254 0.0344908942 after 61 LBFGS steps Proposed step size: 0.0131745380 New energy: -10089.6630300311 LBFGS step = 0.013174538 Function value and RMS = -10089.6630300311 0.0268394801 after 62 LBFGS steps Proposed step size: 0.0146010790 New energy: -10089.6664061667 LBFGS step = 0.014601079 Function value and RMS = -10089.6664061667 0.0359358886 after 63 LBFGS steps Proposed step size: 0.0161342016 New energy: -10089.6687759617 LBFGS step = 0.016134202 Function value and RMS = -10089.6687759617 0.0503327142 after 64 LBFGS steps Proposed step size: 0.0032991301 New energy: -10089.6713823527 LBFGS step = 0.003299130 Function value and RMS = -10089.6713823527 0.0281973877 after 65 LBFGS steps Proposed step size: 0.0078662016 New energy: -10089.6741893776 LBFGS step = 0.007866202 Function value and RMS = -10089.6741893776 0.0217646968 after 66 LBFGS steps Proposed step size: 0.0066111328 New energy: -10089.6757693859 LBFGS step = 0.006611133 Function value and RMS = -10089.6757693859 0.0237575214 after 67 LBFGS steps Proposed step size: 0.0211316751 New energy: -10089.6774597382 LBFGS step = 0.021131675 Function value and RMS = -10089.6774597382 0.0680910822 after 68 LBFGS steps Proposed step size: 0.0072260079 New energy: -10089.6810177267 LBFGS step = 0.007226008 Function value and RMS = -10089.6810177267 0.0216217399 after 69 LBFGS steps Proposed step size: 0.0014172482 New energy: -10089.6821279200 LBFGS step = 0.001417248 Function value and RMS = -10089.6821279200 0.0178105989 after 70 LBFGS steps Proposed step size: 0.0061460250 New energy: -10089.6842395812 LBFGS step = 0.006146025 Function value and RMS = -10089.6842395812 0.0214469099 after 71 LBFGS steps Proposed step size: 0.0147260672 New energy: -10089.6867736503 LBFGS step = 0.014726067 Function value and RMS = -10089.6867736503 0.0458208209 after 72 LBFGS steps Proposed step size: 0.0151882491 New energy: -10089.6903621880 LBFGS step = 0.015188249 Function value and RMS = -10089.6903621880 0.0316168396 after 73 LBFGS steps Proposed step size: 0.0213905941 New energy: -10089.6944131479 LBFGS step = 0.021390594 Function value and RMS = -10089.6944131479 0.0265201668 after 74 LBFGS steps Proposed step size: 0.0252041377 New energy: -10089.6965477085 LBFGS step = 0.025204138 Function value and RMS = -10089.6965477085 0.0527560704 after 75 LBFGS steps Proposed step size: 0.0034046722 New energy: -10089.6991738137 LBFGS step = 0.003404672 Function value and RMS = -10089.6991738137 0.0236908160 after 76 LBFGS steps Proposed step size: 0.0029066211 New energy: -10089.7009331379 LBFGS step = 0.002906621 Function value and RMS = -10089.7009331379 0.0228549464 after 77 LBFGS steps Proposed step size: 0.0103047416 New energy: -10089.7035736125 LBFGS step = 0.010304742 Function value and RMS = -10089.7035736125 0.0301353530 after 78 LBFGS steps Proposed step size: 0.0187069808 New energy: -10089.7066828962 LBFGS step = 0.018706981 Function value and RMS = -10089.7066828962 0.0388628092 after 79 LBFGS steps Proposed step size: 0.0304885804 New energy: -10089.7091319934 LBFGS step = 0.030488580 Function value and RMS = -10089.7091319934 0.0385423582 after 80 LBFGS steps Proposed step size: 0.0024807286 New energy: -10089.7112862561 LBFGS step = 0.002480729 Function value and RMS = -10089.7112862561 0.0185710596 after 81 LBFGS steps Proposed step size: 0.0037786842 New energy: -10089.7127840156 LBFGS step = 0.003778684 Function value and RMS = -10089.7127840156 0.0218915359 after 82 LBFGS steps Proposed step size: 0.0074978794 New energy: -10089.7144322302 LBFGS step = 0.007497879 Function value and RMS = -10089.7144322302 0.0263084963 after 83 LBFGS steps Proposed step size: 0.0208705867 New energy: -10089.7159150550 LBFGS step = 0.020870587 Function value and RMS = -10089.7159150550 0.0553975957 after 84 LBFGS steps Proposed step size: 0.0061663659 New energy: -10089.7186479932 LBFGS step = 0.006166366 Function value and RMS = -10089.7186479932 0.0215024851 after 85 LBFGS steps Proposed step size: 0.0055582289 New energy: -10089.7200141996 LBFGS step = 0.005558229 Function value and RMS = -10089.7200141996 0.0207101184 after 86 LBFGS steps Proposed step size: 0.0115103072 New energy: -10089.7220268268 LBFGS step = 0.011510307 Function value and RMS = -10089.7220268268 0.0279786548 after 87 LBFGS steps Proposed step size: 0.0219899504 New energy: -10089.7250755234 LBFGS step = 0.021989950 Function value and RMS = -10089.7250755234 0.0437231433 after 88 LBFGS steps Proposed step size: 0.0281221952 New energy: -10089.7284307964 LBFGS step = 0.028122195 Function value and RMS = -10089.7284307964 0.0343848876 after 89 LBFGS steps Proposed step size: 0.0113886895 New energy: -10089.7311040685 LBFGS step = 0.011388690 Function value and RMS = -10089.7311040685 0.0237446999 after 90 LBFGS steps Proposed step size: 0.0154041757 New energy: -10089.7338699503 LBFGS step = 0.015404176 Function value and RMS = -10089.7338699503 0.0297349365 after 91 LBFGS steps Proposed step size: 0.0081005563 New energy: -10089.7355836192 LBFGS step = 0.008100556 Function value and RMS = -10089.7355836192 0.0302767948 after 92 LBFGS steps Proposed step size: 0.0125097473 New energy: -10089.7377097774 LBFGS step = 0.012509747 Function value and RMS = -10089.7377097774 0.0235060967 after 93 LBFGS steps Proposed step size: 0.0196132362 New energy: -10089.7397292051 LBFGS step = 0.019613236 Function value and RMS = -10089.7397292051 0.0324228383 after 94 LBFGS steps Proposed step size: 0.0100375506 New energy: -10089.7414898844 LBFGS step = 0.010037551 Function value and RMS = -10089.7414898844 0.0248634915 after 95 LBFGS steps Proposed step size: 0.0111387987 New energy: -10089.7435103059 LBFGS step = 0.011138799 Function value and RMS = -10089.7435103059 0.0252291635 after 96 LBFGS steps Proposed step size: 0.0182569540 New energy: -10089.7454696624 LBFGS step = 0.018256954 Function value and RMS = -10089.7454696624 0.0349930578 after 97 LBFGS steps Proposed step size: 0.0109927878 New energy: -10089.7469661664 LBFGS step = 0.010992788 Function value and RMS = -10089.7469661664 0.0236464006 after 98 LBFGS steps Proposed step size: 0.0012172915 New energy: -10089.7478771769 LBFGS step = 0.001217292 Function value and RMS = -10089.7478771769 0.0178742332 after 99 LBFGS steps Proposed step size: 0.0063682757 New energy: -10089.7495425316 LBFGS step = 0.006368276 Function value and RMS = -10089.7495425316 0.0215850763 after 100 LBFGS steps Proposed step size: 0.0107758862 New energy: -10089.7508968171 LBFGS step = 0.010775886 Function value and RMS = -10089.7508968171 0.0278307636 after 101 LBFGS steps Proposed step size: 0.0174833672 New energy: -10089.7527540671 LBFGS step = 0.017483367 Function value and RMS = -10089.7527540671 0.0213630708 after 102 LBFGS steps Proposed step size: 0.0163575138 New energy: -10089.7540691253 LBFGS step = 0.016357514 Function value and RMS = -10089.7540691253 0.0301064854 after 103 LBFGS steps Proposed step size: 0.0078542983 New energy: -10089.7553843465 LBFGS step = 0.007854298 Function value and RMS = -10089.7553843465 0.0190566677 after 104 LBFGS steps Proposed step size: 0.0036929623 New energy: -10089.7564527905 LBFGS step = 0.003692962 Function value and RMS = -10089.7564527905 0.0182272757 after 105 LBFGS steps Proposed step size: 0.0078226462 New energy: -10089.7578959847 LBFGS step = 0.007822646 Function value and RMS = -10089.7578959847 0.0222092731 after 106 LBFGS steps Proposed step size: 0.0153850040 New energy: -10089.7590331743 LBFGS step = 0.015385004 Function value and RMS = -10089.7590331743 0.0348294956 after 107 LBFGS steps Proposed step size: 0.0037435335 New energy: -10089.7604656275 LBFGS step = 0.003743534 Function value and RMS = -10089.7604656275 0.0196657848 after 108 LBFGS steps Proposed step size: 0.0092837818 New energy: -10089.7621535733 LBFGS step = 0.009283782 Function value and RMS = -10089.7621535733 0.0210827484 after 109 LBFGS steps Proposed step size: 0.0132471770 New energy: -10089.7638225537 LBFGS step = 0.013247177 Function value and RMS = -10089.7638225537 0.0256367060 after 110 LBFGS steps Proposed step size: 0.0269371668 New energy: -10089.7646367392 LBFGS step = 0.026937167 Function value and RMS = -10089.7646367392 0.0620135401 after 111 LBFGS steps Proposed step size: 0.0069114341 New energy: -10089.7673930582 LBFGS step = 0.006911434 Function value and RMS = -10089.7673930582 0.0199772639 after 112 LBFGS steps Proposed step size: 0.0030518132 New energy: -10089.7683435148 LBFGS step = 0.003051813 Function value and RMS = -10089.7683435148 0.0153476779 after 113 LBFGS steps Proposed step size: 0.0085617500 New energy: -10089.7697195224 LBFGS step = 0.008561750 Function value and RMS = -10089.7697195224 0.0217108702 after 114 LBFGS steps Proposed step size: 0.0148062041 New energy: -10089.7716318276 LBFGS step = 0.014806204 Function value and RMS = -10089.7716318276 0.0275274167 after 115 LBFGS steps Proposed step size: 0.0344290766 New energy: -10089.7721100366 LBFGS step = 0.034429077 Function value and RMS = -10089.7721100366 0.0618417391 after 116 LBFGS steps Proposed step size: 0.0025033415 New energy: -10089.7750504846 LBFGS step = 0.002503342 Function value and RMS = -10089.7750504846 0.0182349808 after 117 LBFGS steps Proposed step size: 0.0014429031 New energy: -10089.7759014182 LBFGS step = 0.001442903 Function value and RMS = -10089.7759014182 0.0156396441 after 118 LBFGS steps Proposed step size: 0.0074300686 New energy: -10089.7771000220 LBFGS step = 0.007430069 Function value and RMS = -10089.7771000220 0.0202445947 after 119 LBFGS steps Proposed step size: 0.0138900603 New energy: -10089.7787933405 LBFGS step = 0.013890060 Function value and RMS = -10089.7787933405 0.0228677790 after 120 LBFGS steps Proposed step size: 0.0321949069 New energy: -10089.7771209208 Function increased from -10089.7787933405 to -10089.7771209208 - reducing step size to 0.0032194907 New energy: -10089.7792044329 LBFGS step = 0.003219491 Function value and RMS = -10089.7792044329 0.0209014458 after 121 LBFGS steps Proposed step size: 0.0221875730 New energy: -10089.7810425619 LBFGS step = 0.022187573 Function value and RMS = -10089.7810425619 0.0158809366 after 122 LBFGS steps Proposed step size: 0.0123062704 New energy: -10089.7824875014 LBFGS step = 0.012306270 Function value and RMS = -10089.7824875014 0.0156155475 after 123 LBFGS steps Proposed step size: 0.0334941372 New energy: -10089.7830766821 LBFGS step = 0.033494137 Function value and RMS = -10089.7830766821 0.0526231706 after 124 LBFGS steps Proposed step size: 0.0082508480 New energy: -10089.7852842733 LBFGS step = 0.008250848 Function value and RMS = -10089.7852842733 0.0157636429 after 125 LBFGS steps Proposed step size: 0.0034467290 New energy: -10089.7857735120 LBFGS step = 0.003446729 Function value and RMS = -10089.7857735120 0.0139860766 after 126 LBFGS steps Proposed step size: 0.0048854084 New energy: -10089.7874011183 LBFGS step = 0.004885408 Function value and RMS = -10089.7874011183 0.0208299647 after 127 LBFGS steps Proposed step size: 0.0193063993 New energy: -10089.7881914843 LBFGS step = 0.019306399 Function value and RMS = -10089.7881914843 0.0455888150 after 128 LBFGS steps Proposed step size: 0.0075400774 New energy: -10089.7897639805 LBFGS step = 0.007540077 Function value and RMS = -10089.7897639805 0.0191072610 after 129 LBFGS steps Proposed step size: 0.0136112910 New energy: -10089.7906284695 LBFGS step = 0.013611291 Function value and RMS = -10089.7906284695 0.0140132378 after 130 LBFGS steps Proposed step size: 0.0131513392 New energy: -10089.7914222330 LBFGS step = 0.013151339 Function value and RMS = -10089.7914222330 0.0160051715 after 131 LBFGS steps Proposed step size: 0.0150466077 New energy: -10089.7928058337 LBFGS step = 0.015046608 Function value and RMS = -10089.7928058337 0.0190183777 after 132 LBFGS steps Proposed step size: 0.0273683796 New energy: -10089.7921363506 Function increased from -10089.7928058337 to -10089.7921363506 - reducing step size to 0.0027368380 New energy: -10089.7931062439 LBFGS step = 0.002736838 Function value and RMS = -10089.7931062439 0.0165789441 after 133 LBFGS steps Proposed step size: 0.0121050721 New energy: -10089.7944574319 LBFGS step = 0.012105072 Function value and RMS = -10089.7944574319 0.0131693868 after 134 LBFGS steps Proposed step size: 0.0084146198 New energy: -10089.7954796972 LBFGS step = 0.008414620 Function value and RMS = -10089.7954796972 0.0141640966 after 135 LBFGS steps Proposed step size: 0.0196961591 New energy: -10089.7955081677 LBFGS step = 0.019696159 Function value and RMS = -10089.7955081677 0.0440440306 after 136 LBFGS steps Proposed step size: 0.0075912107 New energy: -10089.7970399037 LBFGS step = 0.007591211 Function value and RMS = -10089.7970399037 0.0100622544 after 137 LBFGS steps Proposed step size: 0.0015154082 New energy: -10089.7972297231 LBFGS step = 0.001515408 Function value and RMS = -10089.7972297231 0.0089663111 after 138 LBFGS steps Proposed step size: 0.0028646346 New energy: -10089.7979732295 LBFGS step = 0.002864635 Function value and RMS = -10089.7979732295 0.0160222565 after 139 LBFGS steps Proposed step size: 0.0079698266 New energy: -10089.7985509513 LBFGS step = 0.007969827 Function value and RMS = -10089.7985509513 0.0237799408 after 140 LBFGS steps Proposed step size: 0.0057622667 New energy: -10089.7991730627 LBFGS step = 0.005762267 Function value and RMS = -10089.7991730627 0.0122391805 after 141 LBFGS steps Proposed step size: 0.0104868969 New energy: -10089.7997446591 LBFGS step = 0.010486897 Function value and RMS = -10089.7997446591 0.0105544113 after 142 LBFGS steps Proposed step size: 0.0066807779 New energy: -10089.8002180420 LBFGS step = 0.006680778 Function value and RMS = -10089.8002180420 0.0121339586 after 143 LBFGS steps Proposed step size: 0.0167477529 New energy: -10089.8004303416 LBFGS step = 0.016747753 Function value and RMS = -10089.8004303416 0.0360243882 after 144 LBFGS steps Proposed step size: 0.0031237515 New energy: -10089.8013994200 LBFGS step = 0.003123752 Function value and RMS = -10089.8013994200 0.0103288232 after 145 LBFGS steps Proposed step size: 0.0029357873 New energy: -10089.8016434964 LBFGS step = 0.002935787 Function value and RMS = -10089.8016434964 0.0089075679 after 146 LBFGS steps Proposed step size: 0.0027060171 New energy: -10089.8021639707 LBFGS step = 0.002706017 Function value and RMS = -10089.8021639707 0.0114583257 after 147 LBFGS steps Proposed step size: 0.0081015964 New energy: -10089.8026585961 LBFGS step = 0.008101596 Function value and RMS = -10089.8026585961 0.0260971438 after 148 LBFGS steps Proposed step size: 0.0068016361 New energy: -10089.8033572361 LBFGS step = 0.006801636 Function value and RMS = -10089.8033572361 0.0134891681 after 149 LBFGS steps Proposed step size: 0.0109078763 New energy: -10089.8039297722 LBFGS step = 0.010907876 Function value and RMS = -10089.8039297722 0.0105948359 after 150 LBFGS steps Proposed step size: 0.0107116769 New energy: -10089.8044717163 LBFGS step = 0.010711677 Function value and RMS = -10089.8044717163 0.0128677379 after 151 LBFGS steps Proposed step size: 0.0137757918 New energy: -10089.8049584553 LBFGS step = 0.013775792 Function value and RMS = -10089.8049584553 0.0270300671 after 152 LBFGS steps Proposed step size: 0.0038295040 New energy: -10089.8056741320 LBFGS step = 0.003829504 Function value and RMS = -10089.8056741320 0.0126285939 after 153 LBFGS steps Proposed step size: 0.0034299078 New energy: -10089.8061635662 LBFGS step = 0.003429908 Function value and RMS = -10089.8061635662 0.0104769512 after 154 LBFGS steps Proposed step size: 0.0032817589 New energy: -10089.8066630000 LBFGS step = 0.003281759 Function value and RMS = -10089.8066630000 0.0123569566 after 155 LBFGS steps Proposed step size: 0.0094812714 New energy: -10089.8073547799 LBFGS step = 0.009481271 Function value and RMS = -10089.8073547799 0.0214437844 after 156 LBFGS steps Proposed step size: 0.0127404298 New energy: -10089.8081433196 LBFGS step = 0.012740430 Function value and RMS = -10089.8081433196 0.0137223658 after 157 LBFGS steps Proposed step size: 0.0091792203 New energy: -10089.8086921768 LBFGS step = 0.009179220 Function value and RMS = -10089.8086921768 0.0102565014 after 158 LBFGS steps Proposed step size: 0.0154370015 New energy: -10089.8092192337 LBFGS step = 0.015437001 Function value and RMS = -10089.8092192337 0.0183896469 after 159 LBFGS steps Proposed step size: 0.0048565670 New energy: -10089.8096527867 LBFGS step = 0.004856567 Function value and RMS = -10089.8096527867 0.0127968096 after 160 LBFGS steps Proposed step size: 0.0022614851 New energy: -10089.8100363920 LBFGS step = 0.002261485 Function value and RMS = -10089.8100363920 0.0120232935 after 161 LBFGS steps Proposed step size: 0.0082945766 New energy: -10089.8108278420 LBFGS step = 0.008294577 Function value and RMS = -10089.8108278420 0.0146669470 after 162 LBFGS steps Proposed step size: 0.0107892916 New energy: -10089.8110955581 LBFGS step = 0.010789292 Function value and RMS = -10089.8110955581 0.0279176919 after 163 LBFGS steps Proposed step size: 0.0021412866 New energy: -10089.8116490301 LBFGS step = 0.002141287 Function value and RMS = -10089.8116490301 0.0136339760 after 164 LBFGS steps Proposed step size: 0.0062398402 New energy: -10089.8121357691 LBFGS step = 0.006239840 Function value and RMS = -10089.8121357691 0.0094099127 after 165 LBFGS steps Proposed step size: 0.0077388067 New energy: -10089.8124945676 LBFGS step = 0.007738807 Function value and RMS = -10089.8124945676 0.0110288723 after 166 LBFGS steps Proposed step size: 0.0096271342 New energy: -10089.8130510738 LBFGS step = 0.009627134 Function value and RMS = -10089.8130510738 0.0113076320 after 167 LBFGS steps Proposed step size: 0.0184279788 New energy: -10089.8119466575 Function increased from -10089.8130510738 to -10089.8119466575 - reducing step size to 0.0018427979 New energy: -10089.8132006843 LBFGS step = 0.001842798 Function value and RMS = -10089.8132006843 0.0104510978 after 168 LBFGS steps Proposed step size: 0.0115190303 New energy: -10089.8138142265 LBFGS step = 0.011519030 Function value and RMS = -10089.8138142265 0.0095977340 after 169 LBFGS steps Proposed step size: 0.0089648016 New energy: -10089.8143523689 LBFGS step = 0.008964802 Function value and RMS = -10089.8143523689 0.0086317355 after 170 LBFGS steps Proposed step size: 0.0155926929 New energy: -10089.8142649028 LBFGS step = 0.015592693 Function value and RMS = -10089.8142649028 0.0362146127 after 171 LBFGS steps Proposed step size: 0.0039241148 New energy: -10089.8151447596 LBFGS step = 0.003924115 Function value and RMS = -10089.8151447596 0.0080581292 after 172 LBFGS steps Proposed step size: 0.0018545984 New energy: -10089.8152641645 LBFGS step = 0.001854598 Function value and RMS = -10089.8152641645 0.0068950512 after 173 LBFGS steps Proposed step size: 0.0024446391 New energy: -10089.8157022474 LBFGS step = 0.002444639 Function value and RMS = -10089.8157022474 0.0098732725 after 174 LBFGS steps Proposed step size: 0.0083912963 New energy: -10089.8160227416 LBFGS step = 0.008391296 Function value and RMS = -10089.8160227416 0.0214080530 after 175 LBFGS steps Proposed step size: 0.0054405938 New energy: -10089.8164681271 LBFGS step = 0.005440594 Function value and RMS = -10089.8164681271 0.0116075350 after 176 LBFGS steps Proposed step size: 0.0114531571 New energy: -10089.8168917056 LBFGS step = 0.011453157 Function value and RMS = -10089.8168917056 0.0088617916 after 177 LBFGS steps Proposed step size: 0.0093318016 New energy: -10089.8172333660 LBFGS step = 0.009331802 Function value and RMS = -10089.8172333660 0.0107172878 after 178 LBFGS steps Proposed step size: 0.0154052718 New energy: -10089.8176700426 LBFGS step = 0.015405272 Function value and RMS = -10089.8176700426 0.0237872099 after 179 LBFGS steps Proposed step size: 0.0061999210 New energy: -10089.8182563884 LBFGS step = 0.006199921 Function value and RMS = -10089.8182563884 0.0115372514 after 180 LBFGS steps Proposed step size: 0.0023574480 New energy: -10089.8186528264 LBFGS step = 0.002357448 Function value and RMS = -10089.8186528264 0.0094314778 after 181 LBFGS steps Proposed step size: 0.0031696701 New energy: -10089.8190808799 LBFGS step = 0.003169670 Function value and RMS = -10089.8190808799 0.0112277330 after 182 LBFGS steps Proposed step size: 0.0095326700 New energy: -10089.8193449918 LBFGS step = 0.009532670 Function value and RMS = -10089.8193449918 0.0246265417 after 183 LBFGS steps Proposed step size: 0.0041125622 New energy: -10089.8198403530 LBFGS step = 0.004112562 Function value and RMS = -10089.8198403530 0.0109339095 after 184 LBFGS steps Proposed step size: 0.0089002827 New energy: -10089.8201968744 LBFGS step = 0.008900283 Function value and RMS = -10089.8201968744 0.0086212030 after 185 LBFGS steps Proposed step size: 0.0098599098 New energy: -10089.8205018276 LBFGS step = 0.009859910 Function value and RMS = -10089.8205018276 0.0101840007 after 186 LBFGS steps Proposed step size: 0.0126715481 New energy: -10089.8210777901 LBFGS step = 0.012671548 Function value and RMS = -10089.8210777901 0.0115817679 after 187 LBFGS steps Proposed step size: 0.0280810258 New energy: -10089.8200251563 Function increased from -10089.8210777901 to -10089.8200251563 - reducing step size to 0.0028081026 New energy: -10089.8212198727 LBFGS step = 0.002808103 Function value and RMS = -10089.8212198727 0.0104709420 after 188 LBFGS steps Proposed step size: 0.0133828283 New energy: -10089.8217883892 LBFGS step = 0.013382828 Function value and RMS = -10089.8217883892 0.0083324621 after 189 LBFGS steps Proposed step size: 0.0097012076 New energy: -10089.8222682737 LBFGS step = 0.009701208 Function value and RMS = -10089.8222682737 0.0096531844 after 190 LBFGS steps Proposed step size: 0.0193620582 New energy: -10089.8224732010 LBFGS step = 0.019362058 Function value and RMS = -10089.8224732010 0.0238403410 after 191 LBFGS steps Proposed step size: 0.0076887528 New energy: -10089.8229698716 LBFGS step = 0.007688753 Function value and RMS = -10089.8229698716 0.0069658487 after 192 LBFGS steps Proposed step size: 0.0028605842 New energy: -10089.8230698947 LBFGS step = 0.002860584 Function value and RMS = -10089.8230698947 0.0063573141 after 193 LBFGS steps Proposed step size: 0.0020779363 New energy: -10089.8233953239 LBFGS step = 0.002077936 Function value and RMS = -10089.8233953239 0.0110414267 after 194 LBFGS steps Proposed step size: 0.0058312426 New energy: -10089.8236474255 LBFGS step = 0.005831243 Function value and RMS = -10089.8236474255 0.0139305003 after 195 LBFGS steps Proposed step size: 0.0069758215 New energy: -10089.8238899810 LBFGS step = 0.006975822 Function value and RMS = -10089.8238899810 0.0074760809 after 196 LBFGS steps Proposed step size: 0.0127201639 New energy: -10089.8241185201 LBFGS step = 0.012720164 Function value and RMS = -10089.8241185201 0.0069099815 after 197 LBFGS steps Proposed step size: 0.0067980359 New energy: -10089.8243061164 LBFGS step = 0.006798036 Function value and RMS = -10089.8243061164 0.0084774587 after 198 LBFGS steps Proposed step size: 0.0104915896 New energy: -10089.8245470319 LBFGS step = 0.010491590 Function value and RMS = -10089.8245470319 0.0132405288 after 199 LBFGS steps Proposed step size: 0.0028236786 New energy: -10089.8247518176 LBFGS step = 0.002823679 Function value and RMS = -10089.8247518176 0.0068036487 after 200 LBFGS steps Proposed step size: 0.0047418444 New energy: -10089.8248563241 LBFGS step = 0.004741844 Function value and RMS = -10089.8248563241 0.0062314056 after 201 LBFGS steps Proposed step size: 0.0041203279 New energy: -10089.8250422198 LBFGS step = 0.004120328 Function value and RMS = -10089.8250422198 0.0074854078 after 202 LBFGS steps Proposed step size: 0.0050251813 New energy: -10089.8252003510 LBFGS step = 0.005025181 Function value and RMS = -10089.8252003510 0.0166347744 after 203 LBFGS steps Proposed step size: 0.0052382883 New energy: -10089.8254449684 LBFGS step = 0.005238288 Function value and RMS = -10089.8254449684 0.0074743768 after 204 LBFGS steps Proposed step size: 0.0088050146 New energy: -10089.8255922627 LBFGS step = 0.008805015 Function value and RMS = -10089.8255922627 0.0055742693 after 205 LBFGS steps Proposed step size: 0.0080159724 New energy: -10089.8257256933 LBFGS step = 0.008015972 Function value and RMS = -10089.8257256933 0.0063699732 after 206 LBFGS steps Proposed step size: 0.0077661090 New energy: -10089.8259388134 LBFGS step = 0.007766109 Function value and RMS = -10089.8259388134 0.0117869455 after 207 LBFGS steps Proposed step size: 0.0065693345 New energy: -10089.8261485156 LBFGS step = 0.006569334 Function value and RMS = -10089.8261485156 0.0076267682 after 208 LBFGS steps Proposed step size: 0.0037309568 New energy: -10089.8262793636 LBFGS step = 0.003730957 Function value and RMS = -10089.8262793636 0.0052132392 after 209 LBFGS steps Proposed step size: 0.0083601123 New energy: -10089.8264287133 LBFGS step = 0.008360112 Function value and RMS = -10089.8264287133 0.0062929180 after 210 LBFGS steps Proposed step size: 0.0030181392 New energy: -10089.8265645141 LBFGS step = 0.003018139 Function value and RMS = -10089.8265645141 0.0108359234 after 211 LBFGS steps Proposed step size: 0.0045162480 New energy: -10089.8267396446 LBFGS step = 0.004516248 Function value and RMS = -10089.8267396446 0.0082982438 after 212 LBFGS steps Proposed step size: 0.0147752286 New energy: -10089.8269575816 LBFGS step = 0.014775229 Function value and RMS = -10089.8269575816 0.0106454040 after 213 LBFGS steps Proposed step size: 0.0043731905 New energy: -10089.8270889791 LBFGS step = 0.004373190 Function value and RMS = -10089.8270889791 0.0079981648 after 214 LBFGS steps Proposed step size: 0.0003255594 New energy: -10089.8271752065 LBFGS step = 0.000325559 Function value and RMS = -10089.8271752065 0.0066442200 after 215 LBFGS steps Proposed step size: 0.0040504342 New energy: -10089.8274727697 LBFGS step = 0.004050434 Function value and RMS = -10089.8274727697 0.0088619250 after 216 LBFGS steps Proposed step size: 0.0041967416 New energy: -10089.8275460117 LBFGS step = 0.004196742 Function value and RMS = -10089.8275460117 0.0139309895 after 217 LBFGS steps Proposed step size: 0.0008223696 New energy: -10089.8276764434 LBFGS step = 0.000822370 Function value and RMS = -10089.8276764434 0.0067574793 after 218 LBFGS steps Proposed step size: 0.0023787999 New energy: -10089.8278079974 LBFGS step = 0.002378800 Function value and RMS = -10089.8278079974 0.0047820987 after 219 LBFGS steps Proposed step size: 0.0050953773 New energy: -10089.8279744964 LBFGS step = 0.005095377 Function value and RMS = -10089.8279744964 0.0074464315 after 220 LBFGS steps Proposed step size: 0.0068124360 New energy: -10089.8281838372 LBFGS step = 0.006812436 Function value and RMS = -10089.8281838372 0.0080860556 after 221 LBFGS steps Proposed step size: 0.0155165653 New energy: -10089.8280975362 LBFGS step = 0.015516565 Function value and RMS = -10089.8280975362 0.0306764003 after 222 LBFGS steps Proposed step size: 0.0006745603 New energy: -10089.8286191421 LBFGS step = 0.000674560 Function value and RMS = -10089.8286191421 0.0072749367 after 223 LBFGS steps Proposed step size: 0.0004386268 New energy: -10089.8287187237 LBFGS step = 0.000438627 Function value and RMS = -10089.8287187237 0.0042076731 after 224 LBFGS steps Proposed step size: 0.0028481506 New energy: -10089.8288491741 LBFGS step = 0.002848151 Function value and RMS = -10089.8288491741 0.0055579421 after 225 LBFGS steps Proposed step size: 0.0043109261 New energy: -10089.8290137937 LBFGS step = 0.004310926 Function value and RMS = -10089.8290137937 0.0063668908 after 226 LBFGS steps Proposed step size: 0.0165814404 New energy: -10089.8288936196 Function increased from -10089.8290137937 to -10089.8288936196 - reducing step size to 0.0016581440 New energy: -10089.8290744498 LBFGS step = 0.001658144 Function value and RMS = -10089.8290744498 0.0065473951 after 227 LBFGS steps Proposed step size: 0.0140505952 New energy: -10089.8294242034 LBFGS step = 0.014050595 Function value and RMS = -10089.8294242034 0.0061078850 after 228 LBFGS steps Proposed step size: 0.0068700874 New energy: -10089.8294625189 LBFGS step = 0.006870087 Function value and RMS = -10089.8294625189 0.0215264634 after 229 LBFGS steps Proposed step size: 0.0032560795 New energy: -10089.8298017196 LBFGS step = 0.003256080 Function value and RMS = -10089.8298017196 0.0066899085 after 230 LBFGS steps Proposed step size: 0.0024253804 New energy: -10089.8299210239 LBFGS step = 0.002425380 Function value and RMS = -10089.8299210239 0.0040653432 after 231 LBFGS steps Proposed step size: 0.0028167902 New energy: -10089.8300077766 LBFGS step = 0.002816790 Function value and RMS = -10089.8300077766 0.0047849146 after 232 LBFGS steps Proposed step size: 0.0067262843 New energy: -10089.8302119328 LBFGS step = 0.006726284 Function value and RMS = -10089.8302119328 0.0098291907 after 233 LBFGS steps Proposed step size: 0.0089123505 New energy: -10089.8303604024 LBFGS step = 0.008912351 Function value and RMS = -10089.8303604024 0.0100433662 after 234 LBFGS steps Proposed step size: 0.0010624903 New energy: -10089.8304935955 LBFGS step = 0.001062490 Function value and RMS = -10089.8304935955 0.0046832778 after 235 LBFGS steps Proposed step size: 0.0012553471 New energy: -10089.8305817544 LBFGS step = 0.001255347 Function value and RMS = -10089.8305817544 0.0047820868 after 236 LBFGS steps Proposed step size: 0.0030072454 New energy: -10089.8306964999 LBFGS step = 0.003007245 Function value and RMS = -10089.8306964999 0.0058811093 after 237 LBFGS steps Proposed step size: 0.0095425062 New energy: -10089.8307834258 LBFGS step = 0.009542506 Function value and RMS = -10089.8307834258 0.0154974274 after 238 LBFGS steps Proposed step size: 0.0017935656 New energy: -10089.8309938265 LBFGS step = 0.001793566 Function value and RMS = -10089.8309938265 0.0052111035 after 239 LBFGS steps Proposed step size: 0.0009333959 New energy: -10089.8310640762 LBFGS step = 0.000933396 Function value and RMS = -10089.8310640762 0.0046832745 after 240 LBFGS steps Proposed step size: 0.0032050516 New energy: -10089.8311884608 LBFGS step = 0.003205052 Function value and RMS = -10089.8311884608 0.0056406632 after 241 LBFGS steps Proposed step size: 0.0072962808 New energy: -10089.8312557749 LBFGS step = 0.007296281 Function value and RMS = -10089.8312557749 0.0163898807 after 242 LBFGS steps Proposed step size: 0.0018307252 New energy: -10089.8314521061 LBFGS step = 0.001830725 Function value and RMS = -10089.8314521061 0.0061379576 after 243 LBFGS steps Proposed step size: 0.0021492646 New energy: -10089.8315502927 LBFGS step = 0.002149265 Function value and RMS = -10089.8315502927 0.0044341856 after 244 LBFGS steps Proposed step size: 0.0034512436 New energy: -10089.8316436252 LBFGS step = 0.003451244 Function value and RMS = -10089.8316436252 0.0049732152 after 245 LBFGS steps Proposed step size: 0.0049877469 New energy: -10089.8317879457 LBFGS step = 0.004987747 Function value and RMS = -10089.8317879457 0.0061209080 after 246 LBFGS steps Proposed step size: 0.0109698660 New energy: -10089.8317682287 LBFGS step = 0.010969866 Function value and RMS = -10089.8317682287 0.0165047809 after 247 LBFGS steps Proposed step size: 0.0021926007 New energy: -10089.8319784589 LBFGS step = 0.002192601 Function value and RMS = -10089.8319784589 0.0040436084 after 248 LBFGS steps Proposed step size: 0.0004190103 New energy: -10089.8320153644 LBFGS step = 0.000419010 Function value and RMS = -10089.8320153644 0.0036596723 after 249 LBFGS steps Proposed step size: 0.0025400300 New energy: -10089.8321220148 LBFGS step = 0.002540030 Function value and RMS = -10089.8321220148 0.0051518636 after 250 LBFGS steps Proposed step size: 0.0065023929 New energy: -10089.8321784288 LBFGS step = 0.006502393 Function value and RMS = -10089.8321784288 0.0129321282 after 251 LBFGS steps Proposed step size: 0.0025043036 New energy: -10089.8323080940 LBFGS step = 0.002504304 Function value and RMS = -10089.8323080940 0.0052749407 after 252 LBFGS steps Proposed step size: 0.0036206691 New energy: -10089.8323808946 LBFGS step = 0.003620669 Function value and RMS = -10089.8323808946 0.0040642218 after 253 LBFGS steps Proposed step size: 0.0045307898 New energy: -10089.8324540937 LBFGS step = 0.004530790 Function value and RMS = -10089.8324540937 0.0048032018 after 254 LBFGS steps Proposed step size: 0.0067001466 New energy: -10089.8325844677 LBFGS step = 0.006700147 Function value and RMS = -10089.8325844677 0.0058075763 after 255 LBFGS steps Proposed step size: 0.0128368623 New energy: -10089.8324987059 LBFGS step = 0.012836862 Function value and RMS = -10089.8324987059 0.0188662741 after 256 LBFGS steps Proposed step size: 0.0048078511 New energy: -10089.8327393970 LBFGS step = 0.004807851 Function value and RMS = -10089.8327393970 0.0038264721 after 257 LBFGS steps Proposed step size: 0.0009834424 New energy: -10089.8327703718 LBFGS step = 0.000983442 Function value and RMS = -10089.8327703718 0.0032460988 after 258 LBFGS steps Proposed step size: 0.0010232955 New energy: -10089.8328472218 LBFGS step = 0.001023295 Function value and RMS = -10089.8328472218 0.0043778501 after 259 LBFGS steps Proposed step size: 0.0039109169 New energy: -10089.8329318548 LBFGS step = 0.003910917 Function value and RMS = -10089.8329318548 0.0069203265 after 260 LBFGS steps Proposed step size: 0.0073031955 New energy: -10089.8330209693 LBFGS step = 0.007303195 Function value and RMS = -10089.8330209693 0.0055199731 after 261 LBFGS steps Proposed step size: 0.0036259517 New energy: -10089.8330848003 LBFGS step = 0.003625952 Function value and RMS = -10089.8330848003 0.0036049342 after 262 LBFGS steps Proposed step size: 0.0049472223 New energy: -10089.8331516655 LBFGS step = 0.004947222 Function value and RMS = -10089.8331516655 0.0046625539 after 263 LBFGS steps Proposed step size: 0.0026743548 New energy: -10089.8332052948 LBFGS step = 0.002674355 Function value and RMS = -10089.8332052948 0.0053714897 after 264 LBFGS steps Proposed step size: 0.0039320381 New energy: -10089.8333022343 LBFGS step = 0.003932038 Function value and RMS = -10089.8333022343 0.0050367765 after 265 LBFGS steps Proposed step size: 0.0069257398 New energy: -10089.8332564328 LBFGS step = 0.006925740 Function value and RMS = -10089.8332564328 0.0173966080 after 266 LBFGS steps Proposed step size: 0.0020518948 New energy: -10089.8334433548 LBFGS step = 0.002051895 Function value and RMS = -10089.8334433548 0.0045888083 after 267 LBFGS steps Proposed step size: 0.0002939619 New energy: -10089.8334828233 LBFGS step = 0.000293962 Function value and RMS = -10089.8334828233 0.0035227570 after 268 LBFGS steps Proposed step size: 0.0028725908 New energy: -10089.8335820716 LBFGS step = 0.002872591 Function value and RMS = -10089.8335820716 0.0047411971 after 269 LBFGS steps Proposed step size: 0.0054091214 New energy: -10089.8336781980 LBFGS step = 0.005409121 Function value and RMS = -10089.8336781980 0.0052434567 after 270 LBFGS steps Proposed step size: 0.0129469050 New energy: -10089.8335046032 Function increased from -10089.8336781980 to -10089.8335046032 - reducing step size to 0.0012946905 New energy: -10089.8337039342 LBFGS step = 0.001294690 Function value and RMS = -10089.8337039342 0.0049134467 after 271 LBFGS steps Proposed step size: 0.0093666324 New energy: -10089.8338128459 LBFGS step = 0.009366632 Function value and RMS = -10089.8338128459 0.0038640359 after 272 LBFGS steps Proposed step size: 0.0040624968 New energy: -10089.8339042189 LBFGS step = 0.004062497 Function value and RMS = -10089.8339042189 0.0033963154 after 273 LBFGS steps Proposed step size: 0.0094871813 New energy: -10089.8338863226 LBFGS step = 0.009487181 Function value and RMS = -10089.8338863226 0.0154186210 after 274 LBFGS steps Proposed step size: 0.0029687418 New energy: -10089.8340506656 LBFGS step = 0.002968742 Function value and RMS = -10089.8340506656 0.0034613287 after 275 LBFGS steps Proposed step size: 0.0009951391 New energy: -10089.8340747263 LBFGS step = 0.000995139 Function value and RMS = -10089.8340747263 0.0030053754 after 276 LBFGS steps Proposed step size: 0.0020134247 New energy: -10089.8341726260 LBFGS step = 0.002013425 Function value and RMS = -10089.8341726260 0.0046886821 after 277 LBFGS steps Proposed step size: 0.0073547174 New energy: -10089.8341681743 LBFGS step = 0.007354717 Function value and RMS = -10089.8341681743 0.0121761045 after 278 LBFGS steps Proposed step size: 0.0003601739 New energy: -10089.8342648176 LBFGS step = 0.000360174 Function value and RMS = -10089.8342648176 0.0037976463 after 279 LBFGS steps Proposed step size: 0.0024387245 New energy: -10089.8342946926 LBFGS step = 0.002438724 Function value and RMS = -10089.8342946926 0.0029005993 after 280 LBFGS steps Proposed step size: 0.0056434433 New energy: -10089.8343536975 LBFGS step = 0.005643443 Function value and RMS = -10089.8343536975 0.0039808311 after 281 LBFGS steps Proposed step size: 0.0054404113 New energy: -10089.8344357815 LBFGS step = 0.005440411 Function value and RMS = -10089.8344357815 0.0049691681 after 282 LBFGS steps Proposed step size: 0.0114632429 New energy: -10089.8343773652 LBFGS step = 0.011463243 Function value and RMS = -10089.8343773652 0.0168289271 after 283 LBFGS steps Proposed step size: 0.0043785545 New energy: -10089.8345588492 LBFGS step = 0.004378554 Function value and RMS = -10089.8345588492 0.0037421308 after 284 LBFGS steps Proposed step size: 0.0017340029 New energy: -10089.8345864303 LBFGS step = 0.001734003 Function value and RMS = -10089.8345864303 0.0028043329 after 285 LBFGS steps Proposed step size: 0.0013137479 New energy: -10089.8346413979 LBFGS step = 0.001313748 Function value and RMS = -10089.8346413979 0.0037103908 after 286 LBFGS steps Proposed step size: 0.0025580945 New energy: -10089.8347072387 LBFGS step = 0.002558095 Function value and RMS = -10089.8347072387 0.0048437799 after 287 LBFGS steps Proposed step size: 0.0094098393 New energy: -10089.8347354783 LBFGS step = 0.009409839 Function value and RMS = -10089.8347354783 0.0109678667 after 288 LBFGS steps Proposed step size: 0.0018900534 New energy: -10089.8348377040 LBFGS step = 0.001890053 Function value and RMS = -10089.8348377040 0.0035110534 after 289 LBFGS steps Proposed step size: 0.0024505610 New energy: -10089.8348719375 LBFGS step = 0.002450561 Function value and RMS = -10089.8348719375 0.0031292239 after 290 LBFGS steps Proposed step size: 0.0039225555 New energy: -10089.8349213479 LBFGS step = 0.003922555 Function value and RMS = -10089.8349213479 0.0039428093 after 291 LBFGS steps Proposed step size: 0.0041480354 New energy: -10089.8349902406 LBFGS step = 0.004148035 Function value and RMS = -10089.8349902406 0.0060416381 after 292 LBFGS steps Proposed step size: 0.0056855135 New energy: -10089.8350554099 LBFGS step = 0.005685513 Function value and RMS = -10089.8350554099 0.0055845487 after 293 LBFGS steps Proposed step size: 0.0012716781 New energy: -10089.8351107994 LBFGS step = 0.001271678 Function value and RMS = -10089.8351107994 0.0033089904 after 294 LBFGS steps Proposed step size: 0.0020841232 New energy: -10089.8351756455 LBFGS step = 0.002084123 Function value and RMS = -10089.8351756455 0.0042555369 after 295 LBFGS steps Proposed step size: 0.0021771113 New energy: -10089.8352285409 LBFGS step = 0.002177111 Function value and RMS = -10089.8352285409 0.0055165525 after 296 LBFGS steps Proposed step size: 0.0065899988 New energy: -10089.8353194464 LBFGS step = 0.006589999 Function value and RMS = -10089.8353194464 0.0049178299 after 297 LBFGS steps Proposed step size: 0.0062275937 New energy: -10089.8353828564 LBFGS step = 0.006227594 Function value and RMS = -10089.8353828564 0.0056208123 after 298 LBFGS steps Proposed step size: 0.0048341622 New energy: -10089.8354393262 LBFGS step = 0.004834162 Function value and RMS = -10089.8354393262 0.0039756594 after 299 LBFGS steps Proposed step size: 0.0029542948 New energy: -10089.8354894742 LBFGS step = 0.002954295 Function value and RMS = -10089.8354894742 0.0040231304 after 300 LBFGS steps Proposed step size: 0.0029008614 New energy: -10089.8355496703 LBFGS step = 0.002900861 Function value and RMS = -10089.8355496703 0.0050223890 after 301 LBFGS steps Proposed step size: 0.0035146434 New energy: -10089.8356102407 LBFGS step = 0.003514643 Function value and RMS = -10089.8356102407 0.0051665304 after 302 LBFGS steps Proposed step size: 0.0010537029 New energy: -10089.8356605303 LBFGS step = 0.001053703 Function value and RMS = -10089.8356605303 0.0035436354 after 303 LBFGS steps Proposed step size: 0.0015380882 New energy: -10089.8357164692 LBFGS step = 0.001538088 Function value and RMS = -10089.8357164692 0.0039963199 after 304 LBFGS steps Proposed step size: 0.0029549482 New energy: -10089.8357604975 LBFGS step = 0.002954948 Function value and RMS = -10089.8357604975 0.0051030033 after 305 LBFGS steps Proposed step size: 0.0047808764 New energy: -10089.8358169170 LBFGS step = 0.004780876 Function value and RMS = -10089.8358169170 0.0036790329 after 306 LBFGS steps Proposed step size: 0.0055683863 New energy: -10089.8358667176 LBFGS step = 0.005568386 Function value and RMS = -10089.8358667176 0.0050343100 after 307 LBFGS steps Proposed step size: 0.0037036593 New energy: -10089.8359108064 LBFGS step = 0.003703659 Function value and RMS = -10089.8359108064 0.0040238026 after 308 LBFGS steps Proposed step size: 0.0016487659 New energy: -10089.8359524934 LBFGS step = 0.001648766 Function value and RMS = -10089.8359524934 0.0037110691 after 309 LBFGS steps Proposed step size: 0.0031610603 New energy: -10089.8360061310 LBFGS step = 0.003161060 Function value and RMS = -10089.8360061310 0.0074183513 after 310 LBFGS steps Proposed step size: 0.0017406197 New energy: -10089.8360628998 LBFGS step = 0.001740620 Function value and RMS = -10089.8360628998 0.0037618268 after 311 LBFGS steps Proposed step size: 0.0004661897 New energy: -10089.8360915966 LBFGS step = 0.000466190 Function value and RMS = -10089.8360915966 0.0033303339 after 312 LBFGS steps Proposed step size: 0.0028165682 New energy: -10089.8361615036 LBFGS step = 0.002816568 Function value and RMS = -10089.8361615036 0.0037650625 after 313 LBFGS steps Proposed step size: 0.0062164480 New energy: -10089.8361682156 LBFGS step = 0.006216448 Function value and RMS = -10089.8361682156 0.0101232404 after 314 LBFGS steps Proposed step size: 0.0002047379 New energy: -10089.8362324052 LBFGS step = 0.000204738 Function value and RMS = -10089.8362324052 0.0037156012 after 315 LBFGS steps Proposed step size: 0.0015899902 New energy: -10089.8362623071 LBFGS step = 0.001589990 Function value and RMS = -10089.8362623071 0.0026679368 after 316 LBFGS steps Proposed step size: 0.0032665132 New energy: -10089.8363013240 LBFGS step = 0.003266513 Function value and RMS = -10089.8363013240 0.0037628006 after 317 LBFGS steps Proposed step size: 0.0037981210 New energy: -10089.8363582343 LBFGS step = 0.003798121 Function value and RMS = -10089.8363582343 0.0044029346 after 318 LBFGS steps Proposed step size: 0.0095475612 New energy: -10089.8364203507 LBFGS step = 0.009547561 Function value and RMS = -10089.8364203507 0.0103055224 after 319 LBFGS steps Proposed step size: 0.0032416374 New energy: -10089.8365209335 LBFGS step = 0.003241637 Function value and RMS = -10089.8365209335 0.0040798280 after 320 LBFGS steps Proposed step size: 0.0011211873 New energy: -10089.8365775300 LBFGS step = 0.001121187 Function value and RMS = -10089.8365775300 0.0032500203 after 321 LBFGS steps Proposed step size: 0.0029978682 New energy: -10089.8366531637 LBFGS step = 0.002997868 Function value and RMS = -10089.8366531637 0.0046254296 after 322 LBFGS steps Proposed step size: 0.0052905677 New energy: -10089.8367203120 LBFGS step = 0.005290568 Function value and RMS = -10089.8367203120 0.0085844629 after 323 LBFGS steps Proposed step size: 0.0051078301 New energy: -10089.8368121376 LBFGS step = 0.005107830 Function value and RMS = -10089.8368121376 0.0050391728 after 324 LBFGS steps Proposed step size: 0.0074930640 New energy: -10089.8369051972 LBFGS step = 0.007493064 Function value and RMS = -10089.8369051972 0.0036384834 after 325 LBFGS steps Proposed step size: 0.0056562881 New energy: -10089.8369658329 LBFGS step = 0.005656288 Function value and RMS = -10089.8369658329 0.0053522086 after 326 LBFGS steps Proposed step size: 0.0062652808 New energy: -10089.8370427163 LBFGS step = 0.006265281 Function value and RMS = -10089.8370427163 0.0051862534 after 327 LBFGS steps Proposed step size: 0.0050807756 New energy: -10089.8371262690 LBFGS step = 0.005080776 Function value and RMS = -10089.8371262690 0.0047659735 after 328 LBFGS steps Proposed step size: 0.0057415438 New energy: -10089.8372173896 LBFGS step = 0.005741544 Function value and RMS = -10089.8372173896 0.0057608705 after 329 LBFGS steps Proposed step size: 0.0022634510 New energy: -10089.8372911224 LBFGS step = 0.002263451 Function value and RMS = -10089.8372911224 0.0049625929 after 330 LBFGS steps Proposed step size: 0.0039919007 New energy: -10089.8373714080 LBFGS step = 0.003991901 Function value and RMS = -10089.8373714080 0.0047156092 after 331 LBFGS steps Proposed step size: 0.0088137367 New energy: -10089.8374649594 LBFGS step = 0.008813737 Function value and RMS = -10089.8374649594 0.0078995925 after 332 LBFGS steps Proposed step size: 0.0066342183 New energy: -10089.8375577731 LBFGS step = 0.006634218 Function value and RMS = -10089.8375577731 0.0051261335 after 333 LBFGS steps Proposed step size: 0.0043283937 New energy: -10089.8376305178 LBFGS step = 0.004328394 Function value and RMS = -10089.8376305178 0.0044384860 after 334 LBFGS steps Proposed step size: 0.0054149993 New energy: -10089.8377202330 LBFGS step = 0.005414999 Function value and RMS = -10089.8377202330 0.0047760061 after 335 LBFGS steps Proposed step size: 0.0072838431 New energy: -10089.8377588550 LBFGS step = 0.007283843 Function value and RMS = -10089.8377588550 0.0122322118 after 336 LBFGS steps Proposed step size: 0.0004348731 New energy: -10089.8378660083 LBFGS step = 0.000434873 Function value and RMS = -10089.8378660083 0.0047360831 after 337 LBFGS steps Proposed step size: 0.0011990286 New energy: -10089.8379258551 LBFGS step = 0.001199029 Function value and RMS = -10089.8379258551 0.0035167495 after 338 LBFGS steps Proposed step size: 0.0036259364 New energy: -10089.8379833689 LBFGS step = 0.003625936 Function value and RMS = -10089.8379833689 0.0044267567 after 339 LBFGS steps Proposed step size: 0.0075857143 New energy: -10089.8380897874 LBFGS step = 0.007585714 Function value and RMS = -10089.8380897874 0.0054961074 after 340 LBFGS steps Proposed step size: 0.0210429170 New energy: -10089.8380568158 LBFGS step = 0.021042917 Function value and RMS = -10089.8380568158 0.0176734459 after 341 LBFGS steps Proposed step size: 0.0023660463 New energy: -10089.8382820450 LBFGS step = 0.002366046 Function value and RMS = -10089.8382820450 0.0042548572 after 342 LBFGS steps Proposed step size: 0.0005747861 New energy: -10089.8383282889 LBFGS step = 0.000574786 Function value and RMS = -10089.8383282889 0.0037032563 after 343 LBFGS steps Proposed step size: 0.0052030554 New energy: -10089.8384246603 LBFGS step = 0.005203055 Function value and RMS = -10089.8384246603 0.0049126492 after 344 LBFGS steps Proposed step size: 0.0095203154 New energy: -10089.8385347035 LBFGS step = 0.009520315 Function value and RMS = -10089.8385347035 0.0088351045 after 345 LBFGS steps Proposed step size: 0.0125148282 New energy: -10089.8386671748 LBFGS step = 0.012514828 Function value and RMS = -10089.8386671748 0.0054349339 after 346 LBFGS steps Proposed step size: 0.0069401903 New energy: -10089.8387692366 LBFGS step = 0.006940190 Function value and RMS = -10089.8387692366 0.0041852195 after 347 LBFGS steps Proposed step size: 0.0120548977 New energy: -10089.8388853977 LBFGS step = 0.012054898 Function value and RMS = -10089.8388853977 0.0083707560 after 348 LBFGS steps Proposed step size: 0.0062377799 New energy: -10089.8389816219 LBFGS step = 0.006237780 Function value and RMS = -10089.8389816219 0.0068287539 after 349 LBFGS steps Proposed step size: 0.0038891212 New energy: -10089.8390689157 LBFGS step = 0.003889121 Function value and RMS = -10089.8390689157 0.0055950450 after 350 LBFGS steps Proposed step size: 0.0159656819 New energy: -10089.8392553087 LBFGS step = 0.015965682 Function value and RMS = -10089.8392553087 0.0080646905 after 351 LBFGS steps Proposed step size: 0.0122163547 New energy: -10089.8393476000 LBFGS step = 0.012216355 Function value and RMS = -10089.8393476000 0.0094870808 after 352 LBFGS steps Proposed step size: 0.0031545723 New energy: -10089.8394389050 LBFGS step = 0.003154572 Function value and RMS = -10089.8394389050 0.0066744554 after 353 LBFGS steps Proposed step size: 0.0176117624 New energy: -10089.8396743499 LBFGS step = 0.017611762 Function value and RMS = -10089.8396743499 0.0059965296 after 354 LBFGS steps Proposed step size: 0.0105177109 New energy: -10089.8397995178 LBFGS step = 0.010517711 Function value and RMS = -10089.8397995178 0.0072326425 after 355 LBFGS steps Proposed step size: 0.0463592610 New energy: -10089.8401626619 LBFGS step = 0.046359261 Function value and RMS = -10089.8401626619 0.0109404764 after 356 LBFGS steps Proposed step size: 0.0451964385 New energy: -10089.8404879598 LBFGS step = 0.045196438 Function value and RMS = -10089.8404879598 0.0124661683 after 357 LBFGS steps Proposed step size: 0.0265277419 New energy: -10089.8407639917 LBFGS step = 0.026527742 Function value and RMS = -10089.8407639917 0.0104859850 after 358 LBFGS steps Proposed step size: 0.0026985488 New energy: -10089.8412236292 LBFGS step = 0.002698549 Function value and RMS = -10089.8412236292 0.0111271965 after 359 LBFGS steps Proposed step size: 0.0117564004 New energy: -10089.8415462384 LBFGS step = 0.011756400 Function value and RMS = -10089.8415462384 0.0132429047 after 360 LBFGS steps Proposed step size: 0.0168348983 New energy: -10089.8419162650 LBFGS step = 0.016834898 Function value and RMS = -10089.8419162650 0.0090613903 after 361 LBFGS steps Proposed step size: 0.0091026357 New energy: -10089.8422765099 LBFGS step = 0.009102636 Function value and RMS = -10089.8422765099 0.0114135446 after 362 LBFGS steps Proposed step size: 0.0232266945 New energy: -10089.8425302841 LBFGS step = 0.023226694 Function value and RMS = -10089.8425302841 0.0158870799 after 363 LBFGS steps Proposed step size: 0.0062586635 New energy: -10089.8428132180 LBFGS step = 0.006258663 Function value and RMS = -10089.8428132180 0.0090738406 after 364 LBFGS steps Proposed step size: 0.0054420325 New energy: -10089.8431181852 LBFGS step = 0.005442033 Function value and RMS = -10089.8431181852 0.0075373844 after 365 LBFGS steps Proposed step size: 0.0126127803 New energy: -10089.8433405682 LBFGS step = 0.012612780 Function value and RMS = -10089.8433405682 0.0091185067 after 366 LBFGS steps Proposed step size: 0.0148838713 New energy: -10089.8437440945 LBFGS step = 0.014883871 Function value and RMS = -10089.8437440945 0.0100391844 after 367 LBFGS steps Proposed step size: 0.0063443544 New energy: -10089.8439557608 LBFGS step = 0.006344354 Function value and RMS = -10089.8439557608 0.0165397008 after 368 LBFGS steps Proposed step size: 0.0009526845 New energy: -10089.8442334160 LBFGS step = 0.000952684 Function value and RMS = -10089.8442334160 0.0087747653 after 369 LBFGS steps Proposed step size: 0.0018050196 New energy: -10089.8444939442 LBFGS step = 0.001805020 Function value and RMS = -10089.8444939442 0.0077820108 after 370 LBFGS steps Proposed step size: 0.0039822567 New energy: -10089.8447713666 LBFGS step = 0.003982257 Function value and RMS = -10089.8447713666 0.0096018710 after 371 LBFGS steps Proposed step size: 0.0135285114 New energy: -10089.8450023513 LBFGS step = 0.013528511 Function value and RMS = -10089.8450023513 0.0220410421 after 372 LBFGS steps Proposed step size: 0.0036585229 New energy: -10089.8454133784 LBFGS step = 0.003658523 Function value and RMS = -10089.8454133784 0.0090921599 after 373 LBFGS steps Proposed step size: 0.0046536825 New energy: -10089.8456487022 LBFGS step = 0.004653682 Function value and RMS = -10089.8456487022 0.0073737418 after 374 LBFGS steps Proposed step size: 0.0069516121 New energy: -10089.8459326979 LBFGS step = 0.006951612 Function value and RMS = -10089.8459326979 0.0091407548 after 375 LBFGS steps Proposed step size: 0.0077883906 New energy: -10089.8462812910 LBFGS step = 0.007788391 Function value and RMS = -10089.8462812910 0.0127051166 after 376 LBFGS steps Proposed step size: 0.0121621496 New energy: -10089.8465880658 LBFGS step = 0.012162150 Function value and RMS = -10089.8465880658 0.0121653324 after 377 LBFGS steps Proposed step size: 0.0017483543 New energy: -10089.8468374517 LBFGS step = 0.001748354 Function value and RMS = -10089.8468374517 0.0066365759 after 378 LBFGS steps Proposed step size: 0.0019871456 New energy: -10089.8470578501 LBFGS step = 0.001987146 Function value and RMS = -10089.8470578501 0.0078383293 after 379 LBFGS steps Proposed step size: 0.0036307721 New energy: -10089.8472545696 LBFGS step = 0.003630772 Function value and RMS = -10089.8472545696 0.0098666270 after 380 LBFGS steps Proposed step size: 0.0089074633 New energy: -10089.8475345727 LBFGS step = 0.008907463 Function value and RMS = -10089.8475345727 0.0097354162 after 381 LBFGS steps Proposed step size: 0.0055268020 New energy: -10089.8477419829 LBFGS step = 0.005526802 Function value and RMS = -10089.8477419829 0.0077628939 after 382 LBFGS steps Proposed step size: 0.0054463716 New energy: -10089.8479286451 LBFGS step = 0.005446372 Function value and RMS = -10089.8479286451 0.0077290832 after 383 LBFGS steps Proposed step size: 0.0044523833 New energy: -10089.8481339347 LBFGS step = 0.004452383 Function value and RMS = -10089.8481339347 0.0083654668 after 384 LBFGS steps Proposed step size: 0.0074719653 New energy: -10089.8482603990 LBFGS step = 0.007471965 Function value and RMS = -10089.8482603990 0.0169591940 after 385 LBFGS steps Proposed step size: 0.0008484277 New energy: -10089.8484963840 LBFGS step = 0.000848428 Function value and RMS = -10089.8484963840 0.0061918679 after 386 LBFGS steps Proposed step size: 0.0008765610 New energy: -10089.8485994516 LBFGS step = 0.000876561 Function value and RMS = -10089.8485994516 0.0056229876 after 387 LBFGS steps Proposed step size: 0.0021536528 New energy: -10089.8487455202 LBFGS step = 0.002153653 Function value and RMS = -10089.8487455202 0.0070127963 after 388 LBFGS steps Proposed step size: 0.0061540750 New energy: -10089.8490027944 LBFGS step = 0.006154075 Function value and RMS = -10089.8490027944 0.0109317183 after 389 LBFGS steps Proposed step size: 0.0107223325 New energy: -10089.8492206270 LBFGS step = 0.010722332 Function value and RMS = -10089.8492206270 0.0117485275 after 390 LBFGS steps Proposed step size: 0.0026189006 New energy: -10089.8494252451 LBFGS step = 0.002618901 Function value and RMS = -10089.8494252451 0.0059959547 after 391 LBFGS steps Proposed step size: 0.0034947203 New energy: -10089.8495930433 LBFGS step = 0.003494720 Function value and RMS = -10089.8495930433 0.0069370637 after 392 LBFGS steps Proposed step size: 0.0039232751 New energy: -10089.8497575363 LBFGS step = 0.003923275 Function value and RMS = -10089.8497575363 0.0086533009 after 393 LBFGS steps Proposed step size: 0.0103838102 New energy: -10089.8499978902 LBFGS step = 0.010383810 Function value and RMS = -10089.8499978902 0.0139115366 after 394 LBFGS steps Proposed step size: 0.0030555053 New energy: -10089.8502391819 LBFGS step = 0.003055505 Function value and RMS = -10089.8502391819 0.0068771328 after 395 LBFGS steps Proposed step size: 0.0017533919 New energy: -10089.8503850242 LBFGS step = 0.001753392 Function value and RMS = -10089.8503850242 0.0067656117 after 396 LBFGS steps Proposed step size: 0.0035653762 New energy: -10089.8505649054 LBFGS step = 0.003565376 Function value and RMS = -10089.8505649054 0.0083264340 after 397 LBFGS steps Proposed step size: 0.0096317049 New energy: -10089.8507691100 LBFGS step = 0.009631705 Function value and RMS = -10089.8507691100 0.0162648746 after 398 LBFGS steps Proposed step size: 0.0048641421 New energy: -10089.8510377286 LBFGS step = 0.004864142 Function value and RMS = -10089.8510377286 0.0083953270 after 399 LBFGS steps Proposed step size: 0.0062007003 New energy: -10089.8512616884 LBFGS step = 0.006200700 Function value and RMS = -10089.8512616884 0.0068718857 after 400 LBFGS steps Proposed step size: 0.0057282534 New energy: -10089.8514404250 LBFGS step = 0.005728253 Function value and RMS = -10089.8514404250 0.0080653351 after 401 LBFGS steps Proposed step size: 0.0106965445 New energy: -10089.8516538013 LBFGS step = 0.010696545 Function value and RMS = -10089.8516538013 0.0160770378 after 402 LBFGS steps Proposed step size: 0.0056883530 New energy: -10089.8519176329 LBFGS step = 0.005688353 Function value and RMS = -10089.8519176329 0.0076050305 after 403 LBFGS steps Proposed step size: 0.0017440411 New energy: -10089.8520734143 LBFGS step = 0.001744041 Function value and RMS = -10089.8520734143 0.0059214598 after 404 LBFGS steps Proposed step size: 0.0028575843 New energy: -10089.8522423552 LBFGS step = 0.002857584 Function value and RMS = -10089.8522423552 0.0071374527 after 405 LBFGS steps Proposed step size: 0.0061808723 New energy: -10089.8524018945 LBFGS step = 0.006180872 Function value and RMS = -10089.8524018945 0.0125495018 after 406 LBFGS steps Proposed step size: 0.0046796579 New energy: -10089.8526052944 LBFGS step = 0.004679658 Function value and RMS = -10089.8526052944 0.0077353898 after 407 LBFGS steps Proposed step size: 0.0064172127 New energy: -10089.8528175512 LBFGS step = 0.006417213 Function value and RMS = -10089.8528175512 0.0061869915 after 408 LBFGS steps Proposed step size: 0.0060595455 New energy: -10089.8529830417 LBFGS step = 0.006059546 Function value and RMS = -10089.8529830417 0.0086476850 after 409 LBFGS steps Proposed step size: 0.0073259360 New energy: -10089.8531744005 LBFGS step = 0.007325936 Function value and RMS = -10089.8531744005 0.0089636047 after 410 LBFGS steps Proposed step size: 0.0039261044 New energy: -10089.8533616168 LBFGS step = 0.003926104 Function value and RMS = -10089.8533616168 0.0069345576 after 411 LBFGS steps Proposed step size: 0.0052624248 New energy: -10089.8535579694 LBFGS step = 0.005262425 Function value and RMS = -10089.8535579694 0.0086488394 after 412 LBFGS steps Proposed step size: 0.0022069865 New energy: -10089.8537020935 LBFGS step = 0.002206986 Function value and RMS = -10089.8537020935 0.0076968640 after 413 LBFGS steps Proposed step size: 0.0023411869 New energy: -10089.8538502911 LBFGS step = 0.002341187 Function value and RMS = -10089.8538502911 0.0072543519 after 414 LBFGS steps Proposed step size: 0.0093344166 New energy: -10089.8540954851 LBFGS step = 0.009334417 Function value and RMS = -10089.8540954851 0.0127312698 after 415 LBFGS steps Proposed step size: 0.0063899381 New energy: -10089.8543062322 LBFGS step = 0.006389938 Function value and RMS = -10089.8543062322 0.0087659041 after 416 LBFGS steps Proposed step size: 0.0026254476 New energy: -10089.8544485793 LBFGS step = 0.002625448 Function value and RMS = -10089.8544485793 0.0073595113 after 417 LBFGS steps Proposed step size: 0.0096845644 New energy: -10089.8547567315 LBFGS step = 0.009684564 Function value and RMS = -10089.8547567315 0.0092287510 after 418 LBFGS steps Proposed step size: 0.0077395645 New energy: -10089.8548876811 LBFGS step = 0.007739564 Function value and RMS = -10089.8548876811 0.0153421495 after 419 LBFGS steps Proposed step size: 0.0004851773 New energy: -10089.8550591813 LBFGS step = 0.000485177 Function value and RMS = -10089.8550591813 0.0077974963 after 420 LBFGS steps Proposed step size: 0.0025168010 New energy: -10089.8552319082 LBFGS step = 0.002516801 Function value and RMS = -10089.8552319082 0.0057942882 after 421 LBFGS steps Proposed step size: 0.0035565824 New energy: -10089.8553572483 LBFGS step = 0.003556582 Function value and RMS = -10089.8553572483 0.0069957162 after 422 LBFGS steps Proposed step size: 0.0090938397 New energy: -10089.8556379443 LBFGS step = 0.009093840 Function value and RMS = -10089.8556379443 0.0080823864 after 423 LBFGS steps Proposed step size: 0.0158118189 New energy: -10089.8548702346 Function increased from -10089.8556379443 to -10089.8548702346 - reducing step size to 0.0015811819 New energy: -10089.8556998977 LBFGS step = 0.001581182 Function value and RMS = -10089.8556998977 0.0072129095 after 424 LBFGS steps Proposed step size: 0.0092489850 New energy: -10089.8559142658 LBFGS step = 0.009248985 Function value and RMS = -10089.8559142658 0.0057796718 after 425 LBFGS steps Proposed step size: 0.0061004839 New energy: -10089.8561054850 LBFGS step = 0.006100484 Function value and RMS = -10089.8561054850 0.0053829798 after 426 LBFGS steps Proposed step size: 0.0125259852 New energy: -10089.8561812313 LBFGS step = 0.012525985 Function value and RMS = -10089.8561812313 0.0186967144 after 427 LBFGS steps Proposed step size: 0.0020382346 New energy: -10089.8564658836 LBFGS step = 0.002038235 Function value and RMS = -10089.8564658836 0.0053909302 after 428 LBFGS steps Proposed step size: 0.0014243008 New energy: -10089.8565266794 LBFGS step = 0.001424301 Function value and RMS = -10089.8565266794 0.0047013299 after 429 LBFGS steps Proposed step size: 0.0014205799 New energy: -10089.8566910513 LBFGS step = 0.001420580 Function value and RMS = -10089.8566910513 0.0067935292 after 430 LBFGS steps Proposed step size: 0.0084908968 New energy: -10089.8567984467 LBFGS step = 0.008490897 Function value and RMS = -10089.8567984467 0.0146730409 after 431 LBFGS steps Proposed step size: 0.0027577301 New energy: -10089.8569680629 LBFGS step = 0.002757730 Function value and RMS = -10089.8569680629 0.0068002344 after 432 LBFGS steps Proposed step size: 0.0068249733 New energy: -10089.8571025021 LBFGS step = 0.006824973 Function value and RMS = -10089.8571025021 0.0054299546 after 433 LBFGS steps Proposed step size: 0.0058487469 New energy: -10089.8572149510 LBFGS step = 0.005848747 Function value and RMS = -10089.8572149510 0.0066388894 after 434 LBFGS steps Proposed step size: 0.0095938463 New energy: -10089.8574716523 LBFGS step = 0.009593846 Function value and RMS = -10089.8574716523 0.0078395456 after 435 LBFGS steps Proposed step size: 0.0176996360 New energy: -10089.8568752054 Function increased from -10089.8574716523 to -10089.8568752054 - reducing step size to 0.0017699636 New energy: -10089.8575271005 LBFGS step = 0.001769964 Function value and RMS = -10089.8575271005 0.0072574664 after 436 LBFGS steps Proposed step size: 0.0072967982 New energy: -10089.8577391449 LBFGS step = 0.007296798 Function value and RMS = -10089.8577391449 0.0058169078 after 437 LBFGS steps Proposed step size: 0.0061154091 New energy: -10089.8579479139 LBFGS step = 0.006115409 Function value and RMS = -10089.8579479139 0.0052155149 after 438 LBFGS steps Proposed step size: 0.0126020203 New energy: -10089.8579415213 LBFGS step = 0.012602020 Function value and RMS = -10089.8579415213 0.0221071968 after 439 LBFGS steps Proposed step size: 0.0022041613 New energy: -10089.8583122436 LBFGS step = 0.002204161 Function value and RMS = -10089.8583122436 0.0053666099 after 440 LBFGS steps Proposed step size: 0.0008317267 New energy: -10089.8583696047 LBFGS step = 0.000831727 Function value and RMS = -10089.8583696047 0.0045432308 after 441 LBFGS steps Proposed step size: 0.0024117260 New energy: -10089.8585506380 LBFGS step = 0.002411726 Function value and RMS = -10089.8585506380 0.0068901700 after 442 LBFGS steps Proposed step size: 0.0094183862 New energy: -10089.8586674724 LBFGS step = 0.009418386 Function value and RMS = -10089.8586674724 0.0142628021 after 443 LBFGS steps Proposed step size: 0.0024438418 New energy: -10089.8588364972 LBFGS step = 0.002443842 Function value and RMS = -10089.8588364972 0.0066435601 after 444 LBFGS steps Proposed step size: 0.0061899565 New energy: -10089.8589714170 LBFGS step = 0.006189957 Function value and RMS = -10089.8589714170 0.0051857377 after 445 LBFGS steps Proposed step size: 0.0054078049 New energy: -10089.8590828013 LBFGS step = 0.005407805 Function value and RMS = -10089.8590828013 0.0061792650 after 446 LBFGS steps Proposed step size: 0.0102944886 New energy: -10089.8592915693 LBFGS step = 0.010294489 Function value and RMS = -10089.8592915693 0.0129329423 after 447 LBFGS steps Proposed step size: 0.0109701444 New energy: -10089.8595096171 LBFGS step = 0.010970144 Function value and RMS = -10089.8595096171 0.0070154342 after 448 LBFGS steps Proposed step size: 0.0008923897 New energy: -10089.8596445015 LBFGS step = 0.000892390 Function value and RMS = -10089.8596445015 0.0053271198 after 449 LBFGS steps Proposed step size: 0.0025534980 New energy: -10089.8598658061 LBFGS step = 0.002553498 Function value and RMS = -10089.8598658061 0.0079783430 after 450 LBFGS steps Proposed step size: 0.0071851546 New energy: -10089.8599257506 LBFGS step = 0.007185155 Function value and RMS = -10089.8599257506 0.0154326886 after 451 LBFGS steps Proposed step size: 0.0016294710 New energy: -10089.8600927684 LBFGS step = 0.001629471 Function value and RMS = -10089.8600927684 0.0068676925 after 452 LBFGS steps Proposed step size: 0.0057900237 New energy: -10089.8602205422 LBFGS step = 0.005790024 Function value and RMS = -10089.8602205422 0.0050359092 after 453 LBFGS steps Proposed step size: 0.0075310909 New energy: -10089.8603388527 LBFGS step = 0.007531091 Function value and RMS = -10089.8603388527 0.0066522491 after 454 LBFGS steps Proposed step size: 0.0091953218 New energy: -10089.8605473004 LBFGS step = 0.009195322 Function value and RMS = -10089.8605473004 0.0073330497 after 455 LBFGS steps Proposed step size: 0.0196945943 New energy: -10089.8605903294 LBFGS step = 0.019694594 Function value and RMS = -10089.8605903294 0.0252660418 after 456 LBFGS steps Proposed step size: 0.0014437034 New energy: -10089.8610041579 LBFGS step = 0.001443703 Function value and RMS = -10089.8610041579 0.0070928103 after 457 LBFGS steps Proposed step size: 0.0016652783 New energy: -10089.8611251526 LBFGS step = 0.001665278 Function value and RMS = -10089.8611251526 0.0044242008 after 458 LBFGS steps Proposed step size: 0.0028524273 New energy: -10089.8612751458 LBFGS step = 0.002852427 Function value and RMS = -10089.8612751458 0.0058062853 after 459 LBFGS steps Proposed step size: 0.0069473715 New energy: -10089.8614495797 LBFGS step = 0.006947371 Function value and RMS = -10089.8614495797 0.0088861981 after 460 LBFGS steps Proposed step size: 0.0141396678 New energy: -10089.8616814632 LBFGS step = 0.014139668 Function value and RMS = -10089.8616814632 0.0071274420 after 461 LBFGS steps Proposed step size: 0.0061544135 New energy: -10089.8618650166 LBFGS step = 0.006154414 Function value and RMS = -10089.8618650166 0.0060876616 after 462 LBFGS steps Proposed step size: 0.0095786084 New energy: -10089.8620634368 LBFGS step = 0.009578608 Function value and RMS = -10089.8620634368 0.0074891039 after 463 LBFGS steps Proposed step size: 0.0047235597 New energy: -10089.8622043394 LBFGS step = 0.004723560 Function value and RMS = -10089.8622043394 0.0097696414 after 464 LBFGS steps Proposed step size: 0.0023089702 New energy: -10089.8623512657 LBFGS step = 0.002308970 Function value and RMS = -10089.8623512657 0.0067632107 after 465 LBFGS steps Proposed step size: 0.0054994862 New energy: -10089.8625446074 LBFGS step = 0.005499486 Function value and RMS = -10089.8625446074 0.0077243909 after 466 LBFGS steps Proposed step size: 0.0038921865 New energy: -10089.8626471804 LBFGS step = 0.003892187 Function value and RMS = -10089.8626471804 0.0075652575 after 467 LBFGS steps Proposed step size: 0.0045380014 New energy: -10089.8627713900 LBFGS step = 0.004538001 Function value and RMS = -10089.8627713900 0.0070064422 after 468 LBFGS steps Proposed step size: 0.0118460836 New energy: -10089.8629625347 LBFGS step = 0.011846084 Function value and RMS = -10089.8629625347 0.0120336848 after 469 LBFGS steps Proposed step size: 0.0063876611 New energy: -10089.8631077744 LBFGS step = 0.006387661 Function value and RMS = -10089.8631077744 0.0075425960 after 470 LBFGS steps Proposed step size: 0.0005098854 New energy: -10089.8631882844 LBFGS step = 0.000509885 Function value and RMS = -10089.8631882844 0.0055962610 after 471 LBFGS steps Proposed step size: 0.0027946317 New energy: -10089.8633808065 LBFGS step = 0.002794632 Function value and RMS = -10089.8633808065 0.0060370531 after 472 LBFGS steps Proposed step size: 0.0074588972 New energy: -10089.8634741921 LBFGS step = 0.007458897 Function value and RMS = -10089.8634741921 0.0116540870 after 473 LBFGS steps Proposed step size: 0.0029797966 New energy: -10089.8635927374 LBFGS step = 0.002979797 Function value and RMS = -10089.8635927374 0.0069963337 after 474 LBFGS steps Proposed step size: 0.0082228392 New energy: -10089.8637513742 LBFGS step = 0.008222839 Function value and RMS = -10089.8637513742 0.0050498082 after 475 LBFGS steps Proposed step size: 0.0045284372 New energy: -10089.8638374647 LBFGS step = 0.004528437 Function value and RMS = -10089.8638374647 0.0053904782 after 476 LBFGS steps Proposed step size: 0.0086726397 New energy: -10089.8639640985 LBFGS step = 0.008672640 Function value and RMS = -10089.8639640985 0.0125480165 after 477 LBFGS steps Proposed step size: 0.0049717792 New energy: -10089.8641136196 LBFGS step = 0.004971779 Function value and RMS = -10089.8641136196 0.0050980427 after 478 LBFGS steps Proposed step size: 0.0008457162 New energy: -10089.8641829118 LBFGS step = 0.000845716 Function value and RMS = -10089.8641829118 0.0043202617 after 479 LBFGS steps Proposed step size: 0.0018969990 New energy: -10089.8643225757 LBFGS step = 0.001896999 Function value and RMS = -10089.8643225757 0.0055520418 after 480 LBFGS steps Proposed step size: 0.0085505844 New energy: -10089.8643320762 LBFGS step = 0.008550584 Function value and RMS = -10089.8643320762 0.0158133862 after 481 LBFGS steps Proposed step size: 0.0003553400 New energy: -10089.8644933673 LBFGS step = 0.000355340 Function value and RMS = -10089.8644933673 0.0057359636 after 482 LBFGS steps Proposed step size: 0.0034181851 New energy: -10089.8645660337 LBFGS step = 0.003418185 Function value and RMS = -10089.8645660337 0.0036939466 after 483 LBFGS steps Proposed step size: 0.0065045244 New energy: -10089.8646499738 LBFGS step = 0.006504524 Function value and RMS = -10089.8646499738 0.0048985748 after 484 LBFGS steps Proposed step size: 0.0058379353 New energy: -10089.8647575760 LBFGS step = 0.005837935 Function value and RMS = -10089.8647575760 0.0052847954 after 485 LBFGS steps Proposed step size: 0.0179901524 New energy: -10089.8646672675 LBFGS step = 0.017990152 Function value and RMS = -10089.8646672675 0.0228312239 after 486 LBFGS steps Proposed step size: 0.0044009667 New energy: -10089.8649872243 LBFGS step = 0.004400967 Function value and RMS = -10089.8649872243 0.0047126537 after 487 LBFGS steps Proposed step size: 0.0016362792 New energy: -10089.8650371581 LBFGS step = 0.001636279 Function value and RMS = -10089.8650371581 0.0033273599 after 488 LBFGS steps Proposed step size: 0.0017503945 New energy: -10089.8651295733 LBFGS step = 0.001750394 Function value and RMS = -10089.8651295733 0.0042555261 after 489 LBFGS steps Proposed step size: 0.0048624456 New energy: -10089.8652330581 LBFGS step = 0.004862446 Function value and RMS = -10089.8652330581 0.0065873695 after 490 LBFGS steps Proposed step size: 0.0114848939 New energy: -10089.8653588835 LBFGS step = 0.011484894 Function value and RMS = -10089.8653588835 0.0067665105 after 491 LBFGS steps Proposed step size: 0.0039547418 New energy: -10089.8654566277 LBFGS step = 0.003954742 Function value and RMS = -10089.8654566277 0.0043798663 after 492 LBFGS steps Proposed step size: 0.0041098917 New energy: -10089.8655400900 LBFGS step = 0.004109892 Function value and RMS = -10089.8655400900 0.0047639948 after 493 LBFGS steps Proposed step size: 0.0039031860 New energy: -10089.8656235840 LBFGS step = 0.003903186 Function value and RMS = -10089.8656235840 0.0065350774 after 494 LBFGS steps Proposed step size: 0.0054307755 New energy: -10089.8657414960 LBFGS step = 0.005430776 Function value and RMS = -10089.8657414960 0.0051814582 after 495 LBFGS steps Proposed step size: 0.0042704859 New energy: -10089.8658357318 LBFGS step = 0.004270486 Function value and RMS = -10089.8658357318 0.0055795480 after 496 LBFGS steps Proposed step size: 0.0032504709 New energy: -10089.8659234513 LBFGS step = 0.003250471 Function value and RMS = -10089.8659234513 0.0048206660 after 497 LBFGS steps Proposed step size: 0.0023663742 New energy: -10089.8660048237 LBFGS step = 0.002366374 Function value and RMS = -10089.8660048237 0.0049345104 after 498 LBFGS steps Proposed step size: 0.0067279252 New energy: -10089.8661128273 LBFGS step = 0.006727925 Function value and RMS = -10089.8661128273 0.0066527935 after 499 LBFGS steps Proposed step size: 0.0042975739 New energy: -10089.8662063330 LBFGS step = 0.004297574 Function value and RMS = -10089.8662063330 0.0052059349 after 500 LBFGS steps Proposed step size: 0.0032214787 New energy: -10089.8662807140 LBFGS step = 0.003221479 Function value and RMS = -10089.8662807140 0.0047713805 after 501 LBFGS steps Proposed step size: 0.0047580014 New energy: -10089.8663711483 LBFGS step = 0.004758001 Function value and RMS = -10089.8663711483 0.0058954152 after 502 LBFGS steps Proposed step size: 0.0042905753 New energy: -10089.8664532313 LBFGS step = 0.004290575 Function value and RMS = -10089.8664532313 0.0055165679 after 503 LBFGS steps Proposed step size: 0.0016703826 New energy: -10089.8665140048 LBFGS step = 0.001670383 Function value and RMS = -10089.8665140048 0.0042463148 after 504 LBFGS steps Proposed step size: 0.0021838614 New energy: -10089.8665816151 LBFGS step = 0.002183861 Function value and RMS = -10089.8665816151 0.0040617111 after 505 LBFGS steps Proposed step size: 0.0036205664 New energy: -10089.8666551169 LBFGS step = 0.003620566 Function value and RMS = -10089.8666551169 0.0050263010 after 506 LBFGS steps Proposed step size: 0.0060760667 New energy: -10089.8667450231 LBFGS step = 0.006076067 Function value and RMS = -10089.8667450231 0.0051642186 after 507 LBFGS steps Proposed step size: 0.0048032161 New energy: -10089.8668037765 LBFGS step = 0.004803216 Function value and RMS = -10089.8668037765 0.0054238159 after 508 LBFGS steps Proposed step size: 0.0007415026 New energy: -10089.8668490229 LBFGS step = 0.000741503 Function value and RMS = -10089.8668490229 0.0036459686 after 509 LBFGS steps Proposed step size: 0.0013798364 New energy: -10089.8669088576 LBFGS step = 0.001379836 Function value and RMS = -10089.8669088576 0.0034308236 after 510 LBFGS steps Proposed step size: 0.0027359443 New energy: -10089.8669601940 LBFGS step = 0.002735944 Function value and RMS = -10089.8669601940 0.0049640375 after 511 LBFGS steps Proposed step size: 0.0041030363 New energy: -10089.8670192035 LBFGS step = 0.004103036 Function value and RMS = -10089.8670192035 0.0041294591 after 512 LBFGS steps Proposed step size: 0.0027962971 New energy: -10089.8670658739 LBFGS step = 0.002796297 Function value and RMS = -10089.8670658739 0.0037713445 after 513 LBFGS steps Proposed step size: 0.0023938833 New energy: -10089.8671103474 LBFGS step = 0.002393883 Function value and RMS = -10089.8671103474 0.0033823443 after 514 LBFGS steps Proposed step size: 0.0022004027 New energy: -10089.8671517530 LBFGS step = 0.002200403 Function value and RMS = -10089.8671517530 0.0039859838 after 515 LBFGS steps Proposed step size: 0.0016616938 New energy: -10089.8671919657 LBFGS step = 0.001661694 Function value and RMS = -10089.8671919657 0.0034921381 after 516 LBFGS steps Proposed step size: 0.0011418015 New energy: -10089.8672269015 LBFGS step = 0.001141801 Function value and RMS = -10089.8672269015 0.0029819858 after 517 LBFGS steps Proposed step size: 0.0023625666 New energy: -10089.8672744893 LBFGS step = 0.002362567 Function value and RMS = -10089.8672744893 0.0038506222 after 518 LBFGS steps Proposed step size: 0.0029553993 New energy: -10089.8673146842 LBFGS step = 0.002955399 Function value and RMS = -10089.8673146842 0.0053087772 after 519 LBFGS steps Proposed step size: 0.0020829603 New energy: -10089.8673616797 LBFGS step = 0.002082960 Function value and RMS = -10089.8673616797 0.0035928960 after 520 LBFGS steps Proposed step size: 0.0032958593 New energy: -10089.8674211400 LBFGS step = 0.003295859 Function value and RMS = -10089.8674211400 0.0034971717 after 521 LBFGS steps Proposed step size: 0.0027396518 New energy: -10089.8674651999 LBFGS step = 0.002739652 Function value and RMS = -10089.8674651999 0.0049223522 after 522 LBFGS steps Proposed step size: 0.0028127845 New energy: -10089.8675185265 LBFGS step = 0.002812784 Function value and RMS = -10089.8675185265 0.0037960613 after 523 LBFGS steps Proposed step size: 0.0023692807 New energy: -10089.8675673427 LBFGS step = 0.002369281 Function value and RMS = -10089.8675673427 0.0040694653 after 524 LBFGS steps Proposed step size: 0.0018958692 New energy: -10089.8676136471 LBFGS step = 0.001895869 Function value and RMS = -10089.8676136471 0.0039073292 after 525 LBFGS steps Proposed step size: 0.0016332623 New energy: -10089.8676593201 LBFGS step = 0.001633262 Function value and RMS = -10089.8676593201 0.0038973443 after 526 LBFGS steps Proposed step size: 0.0046058169 New energy: -10089.8677203823 LBFGS step = 0.004605817 Function value and RMS = -10089.8677203823 0.0058768280 after 527 LBFGS steps Proposed step size: 0.0027056939 New energy: -10089.8677745899 LBFGS step = 0.002705694 Function value and RMS = -10089.8677745899 0.0037677082 after 528 LBFGS steps Proposed step size: 0.0012368991 New energy: -10089.8678079853 LBFGS step = 0.001236899 Function value and RMS = -10089.8678079853 0.0033722752 after 529 LBFGS steps Proposed step size: 0.0030275394 New energy: -10089.8678597137 LBFGS step = 0.003027539 Function value and RMS = -10089.8678597137 0.0042724132 after 530 LBFGS steps Proposed step size: 0.0034797793 New energy: -10089.8678980675 LBFGS step = 0.003479779 Function value and RMS = -10089.8678980675 0.0061327473 after 531 LBFGS steps Proposed step size: 0.0007888428 New energy: -10089.8679375090 LBFGS step = 0.000788843 Function value and RMS = -10089.8679375090 0.0035511818 after 532 LBFGS steps Proposed step size: 0.0019097318 New energy: -10089.8679844067 LBFGS step = 0.001909732 Function value and RMS = -10089.8679844067 0.0030014475 after 533 LBFGS steps Proposed step size: 0.0017119242 New energy: -10089.8680152167 LBFGS step = 0.001711924 Function value and RMS = -10089.8680152167 0.0033981690 after 534 LBFGS steps Proposed step size: 0.0060797797 New energy: -10089.8680487555 LBFGS step = 0.006079780 Function value and RMS = -10089.8680487555 0.0092465757 after 535 LBFGS steps Proposed step size: 0.0013214175 New energy: -10089.8681177283 LBFGS step = 0.001321418 Function value and RMS = -10089.8681177283 0.0032166536 after 536 LBFGS steps Proposed step size: 0.0003145929 New energy: -10089.8681419482 LBFGS step = 0.000314593 Function value and RMS = -10089.8681419482 0.0027737877 after 537 LBFGS steps Proposed step size: 0.0017676430 New energy: -10089.8681859542 LBFGS step = 0.001767643 Function value and RMS = -10089.8681859542 0.0033680374 after 538 LBFGS steps Proposed step size: 0.0037421200 New energy: -10089.8682212299 LBFGS step = 0.003742120 Function value and RMS = -10089.8682212299 0.0071916800 after 539 LBFGS steps Proposed step size: 0.0018613685 New energy: -10089.8682698291 LBFGS step = 0.001861368 Function value and RMS = -10089.8682698291 0.0035086617 after 540 LBFGS steps Proposed step size: 0.0020720840 New energy: -10089.8683058880 LBFGS step = 0.002072084 Function value and RMS = -10089.8683058880 0.0025640753 after 541 LBFGS steps Proposed step size: 0.0020047514 New energy: -10089.8683350869 LBFGS step = 0.002004751 Function value and RMS = -10089.8683350869 0.0031747871 after 542 LBFGS steps Proposed step size: 0.0035541958 New energy: -10089.8683672603 LBFGS step = 0.003554196 Function value and RMS = -10089.8683672603 0.0063094640 after 543 LBFGS steps Proposed step size: 0.0016724317 New energy: -10089.8684097053 LBFGS step = 0.001672432 Function value and RMS = -10089.8684097053 0.0031023871 after 544 LBFGS steps Proposed step size: 0.0010067513 New energy: -10089.8684415258 LBFGS step = 0.001006751 Function value and RMS = -10089.8684415258 0.0026882950 after 545 LBFGS steps Proposed step size: 0.0015939202 New energy: -10089.8684759019 LBFGS step = 0.001593920 Function value and RMS = -10089.8684759019 0.0034393129 after 546 LBFGS steps Proposed step size: 0.0035108673 New energy: -10089.8685074961 LBFGS step = 0.003510867 Function value and RMS = -10089.8685074961 0.0068073031 after 547 LBFGS steps Proposed step size: 0.0017797984 New energy: -10089.8685530582 LBFGS step = 0.001779798 Function value and RMS = -10089.8685530582 0.0034157194 after 548 LBFGS steps Proposed step size: 0.0020715354 New energy: -10089.8685901472 LBFGS step = 0.002071535 Function value and RMS = -10089.8685901472 0.0028430784 after 549 LBFGS steps Proposed step size: 0.0023345560 New energy: -10089.8686251901 LBFGS step = 0.002334556 Function value and RMS = -10089.8686251901 0.0034357321 after 550 LBFGS steps Proposed step size: 0.0039280685 New energy: -10089.8686797945 LBFGS step = 0.003928069 Function value and RMS = -10089.8686797945 0.0048350313 after 551 LBFGS steps Proposed step size: 0.0062021368 New energy: -10089.8687144406 LBFGS step = 0.006202137 Function value and RMS = -10089.8687144406 0.0065062705 after 552 LBFGS steps Proposed step size: 0.0008323717 New energy: -10089.8687610822 LBFGS step = 0.000832372 Function value and RMS = -10089.8687610822 0.0027010367 after 553 LBFGS steps Proposed step size: 0.0003675285 New energy: -10089.8687888142 LBFGS step = 0.000367528 Function value and RMS = -10089.8687888142 0.0029058169 after 554 LBFGS steps Proposed step size: 0.0013795711 New energy: -10089.8688217131 LBFGS step = 0.001379571 Function value and RMS = -10089.8688217131 0.0036301813 after 555 LBFGS steps Proposed step size: 0.0045976067 New energy: -10089.8688622210 LBFGS step = 0.004597607 Function value and RMS = -10089.8688622210 0.0077658729 after 556 LBFGS steps Proposed step size: 0.0034951434 New energy: -10089.8689189050 LBFGS step = 0.003495143 Function value and RMS = -10089.8689189050 0.0032965985 after 557 LBFGS steps Proposed step size: 0.0021671353 New energy: -10089.8689486133 LBFGS step = 0.002167135 Function value and RMS = -10089.8689486133 0.0026151948 after 558 LBFGS steps Proposed step size: 0.0032216059 New energy: -10089.8689856706 LBFGS step = 0.003221606 Function value and RMS = -10089.8689856706 0.0034731357 after 559 LBFGS steps Proposed step size: 0.0037885780 New energy: -10089.8690217398 LBFGS step = 0.003788578 Function value and RMS = -10089.8690217398 0.0053894556 after 560 LBFGS steps Proposed step size: 0.0026434582 New energy: -10089.8690650789 LBFGS step = 0.002643458 Function value and RMS = -10089.8690650789 0.0034038832 after 561 LBFGS steps Proposed step size: 0.0014220859 New energy: -10089.8691022946 LBFGS step = 0.001422086 Function value and RMS = -10089.8691022946 0.0025458095 after 562 LBFGS steps Proposed step size: 0.0014876885 New energy: -10089.8691297667 LBFGS step = 0.001487688 Function value and RMS = -10089.8691297667 0.0040992645 after 563 LBFGS steps Proposed step size: 0.0012721699 New energy: -10089.8691566829 LBFGS step = 0.001272170 Function value and RMS = -10089.8691566829 0.0033323112 after 564 LBFGS steps Proposed step size: 0.0020938039 New energy: -10089.8691877155 LBFGS step = 0.002093804 Function value and RMS = -10089.8691877155 0.0028895046 after 565 LBFGS steps Proposed step size: 0.0039419858 New energy: -10089.8692224091 LBFGS step = 0.003941986 Function value and RMS = -10089.8692224091 0.0042836582 after 566 LBFGS steps Proposed step size: 0.0032840840 New energy: -10089.8692505425 LBFGS step = 0.003284084 Function value and RMS = -10089.8692505425 0.0034871241 after 567 LBFGS steps Proposed step size: 0.0006396943 New energy: -10089.8692714591 LBFGS step = 0.000639694 Function value and RMS = -10089.8692714591 0.0026962607 after 568 LBFGS steps Proposed step size: 0.0019363844 New energy: -10089.8693073532 LBFGS step = 0.001936384 Function value and RMS = -10089.8693073532 0.0032246669 after 569 LBFGS steps Proposed step size: 0.0016130956 New energy: -10089.8693245156 LBFGS step = 0.001613096 Function value and RMS = -10089.8693245156 0.0042471304 after 570 LBFGS steps Proposed step size: 0.0004704667 New energy: -10089.8693420570 LBFGS step = 0.000470467 Function value and RMS = -10089.8693420570 0.0028946544 after 571 LBFGS steps Proposed step size: 0.0027572933 New energy: -10089.8693836238 LBFGS step = 0.002757293 Function value and RMS = -10089.8693836238 0.0026742387 after 572 LBFGS steps Proposed step size: 0.0019965992 New energy: -10089.8694064589 LBFGS step = 0.001996599 Function value and RMS = -10089.8694064589 0.0029768330 after 573 LBFGS steps Proposed step size: 0.0068332170 New energy: -10089.8694191920 LBFGS step = 0.006833217 Function value and RMS = -10089.8694191920 0.0093557523 after 574 LBFGS steps Proposed step size: 0.0009778607 New energy: -10089.8694824344 LBFGS step = 0.000977861 Function value and RMS = -10089.8694824344 0.0027113555 after 575 LBFGS steps Proposed step size: 0.0001675506 New energy: -10089.8695002282 LBFGS step = 0.000167551 Function value and RMS = -10089.8695002282 0.0022682472 after 576 LBFGS steps Proposed step size: 0.0016329845 New energy: -10089.8695334559 LBFGS step = 0.001632985 Function value and RMS = -10089.8695334559 0.0029299749 after 577 LBFGS steps Proposed step size: 0.0034623769 New energy: -10089.8695687763 LBFGS step = 0.003462377 Function value and RMS = -10089.8695687763 0.0051837659 after 578 LBFGS steps Proposed step size: 0.0038513760 New energy: -10089.8696117569 LBFGS step = 0.003851376 Function value and RMS = -10089.8696117569 0.0030726895 after 579 LBFGS steps Proposed step size: 0.0030040440 New energy: -10089.8696439127 LBFGS step = 0.003004044 Function value and RMS = -10089.8696439127 0.0025022822 after 580 LBFGS steps Proposed step size: 0.0037131663 New energy: -10089.8696701415 LBFGS step = 0.003713166 Function value and RMS = -10089.8696701415 0.0039691742 after 581 LBFGS steps Proposed step size: 0.0011274626 New energy: -10089.8696953440 LBFGS step = 0.001127463 Function value and RMS = -10089.8696953440 0.0028980834 after 582 LBFGS steps Proposed step size: 0.0016958006 New energy: -10089.8697305890 LBFGS step = 0.001695801 Function value and RMS = -10089.8697305890 0.0029049725 after 583 LBFGS steps Proposed step size: 0.0026781765 New energy: -10089.8697633445 LBFGS step = 0.002678176 Function value and RMS = -10089.8697633445 0.0036230462 after 584 LBFGS steps Proposed step size: 0.0039976886 New energy: -10089.8697869228 LBFGS step = 0.003997689 Function value and RMS = -10089.8697869228 0.0050208137 after 585 LBFGS steps Proposed step size: 0.0006615756 New energy: -10089.8698146520 LBFGS step = 0.000661576 Function value and RMS = -10089.8698146520 0.0026038944 after 586 LBFGS steps Proposed step size: 0.0014878665 New energy: -10089.8698423896 LBFGS step = 0.001487866 Function value and RMS = -10089.8698423896 0.0026881776 after 587 LBFGS steps Proposed step size: 0.0017815630 New energy: -10089.8698658478 LBFGS step = 0.001781563 Function value and RMS = -10089.8698658478 0.0029836779 after 588 LBFGS steps Proposed step size: 0.0037534308 New energy: -10089.8698994406 LBFGS step = 0.003753431 Function value and RMS = -10089.8698994406 0.0058850723 after 589 LBFGS steps Proposed step size: 0.0031106232 New energy: -10089.8699369021 LBFGS step = 0.003110623 Function value and RMS = -10089.8699369021 0.0025609269 after 590 LBFGS steps Proposed step size: 0.0005802507 New energy: -10089.8699566107 LBFGS step = 0.000580251 Function value and RMS = -10089.8699566107 0.0021362336 after 591 LBFGS steps Proposed step size: 0.0016412547 New energy: -10089.8699882915 LBFGS step = 0.001641255 Function value and RMS = -10089.8699882915 0.0030487571 after 592 LBFGS steps Proposed step size: 0.0030490114 New energy: -10089.8700042116 LBFGS step = 0.003049011 Function value and RMS = -10089.8700042116 0.0059983185 after 593 LBFGS steps Proposed step size: 0.0006412130 New energy: -10089.8700326104 LBFGS step = 0.000641213 Function value and RMS = -10089.8700326104 0.0028952868 after 594 LBFGS steps Proposed step size: 0.0016670291 New energy: -10089.8700562436 LBFGS step = 0.001667029 Function value and RMS = -10089.8700562436 0.0020568636 after 595 LBFGS steps Proposed step size: 0.0016026265 New energy: -10089.8700716905 LBFGS step = 0.001602627 Function value and RMS = -10089.8700716905 0.0024491336 after 596 LBFGS steps Proposed step size: 0.0028147128 New energy: -10089.8701044405 LBFGS step = 0.002814713 Function value and RMS = -10089.8701044405 0.0028066072 after 597 LBFGS steps Proposed step size: 0.0060581799 New energy: -10089.8700650325 LBFGS step = 0.006058180 Function value and RMS = -10089.8700650325 0.0110073200 after 598 LBFGS steps Proposed step size: 0.0021128474 New energy: -10089.8701426433 LBFGS step = 0.002112847 Function value and RMS = -10089.8701426433 0.0019787389 after 599 LBFGS steps Proposed step size: 0.0002666912 New energy: -10089.8701506425 LBFGS step = 0.000266691 Function value and RMS = -10089.8701506425 0.0015808042 after 600 LBFGS steps Proposed step size: 0.0007610701 New energy: -10089.8701701341 LBFGS step = 0.000761070 Function value and RMS = -10089.8701701341 0.0020403188 after 601 LBFGS steps Proposed step size: 0.0016065344 New energy: -10089.8701890269 LBFGS step = 0.001606534 Function value and RMS = -10089.8701890269 0.0032858784 after 602 LBFGS steps Proposed step size: 0.0031265591 New energy: -10089.8702116562 LBFGS step = 0.003126559 Function value and RMS = -10089.8702116562 0.0023329183 after 603 LBFGS steps Proposed step size: 0.0016961021 New energy: -10089.8702286854 LBFGS step = 0.001696102 Function value and RMS = -10089.8702286854 0.0017819924 after 604 LBFGS steps Proposed step size: 0.0025217458 New energy: -10089.8702455107 LBFGS step = 0.002521746 Function value and RMS = -10089.8702455107 0.0033308890 after 605 LBFGS steps Proposed step size: 0.0008272394 New energy: -10089.8702592365 LBFGS step = 0.000827239 Function value and RMS = -10089.8702592365 0.0023479211 after 606 LBFGS steps Proposed step size: 0.0004488948 New energy: -10089.8702718504 LBFGS step = 0.000448895 Function value and RMS = -10089.8702718504 0.0021430629 after 607 LBFGS steps Proposed step size: 0.0015366469 New energy: -10089.8702951232 LBFGS step = 0.001536647 Function value and RMS = -10089.8702951232 0.0023745509 after 608 LBFGS steps Proposed step size: 0.0021379179 New energy: -10089.8703043004 LBFGS step = 0.002137918 Function value and RMS = -10089.8703043004 0.0046448731 after 609 LBFGS steps Proposed step size: 0.0006218508 New energy: -10089.8703210913 LBFGS step = 0.000621851 Function value and RMS = -10089.8703210913 0.0024034809 after 610 LBFGS steps Proposed step size: 0.0014109709 New energy: -10089.8703381931 LBFGS step = 0.001410971 Function value and RMS = -10089.8703381931 0.0018696125 after 611 LBFGS steps Proposed step size: 0.0016186853 New energy: -10089.8703520261 LBFGS step = 0.001618685 Function value and RMS = -10089.8703520261 0.0022975293 after 612 LBFGS steps Proposed step size: 0.0023915235 New energy: -10089.8703771792 LBFGS step = 0.002391524 Function value and RMS = -10089.8703771792 0.0025191603 after 613 LBFGS steps Proposed step size: 0.0064109144 New energy: -10089.8703379137 LBFGS step = 0.006410914 Function value and RMS = -10089.8703379137 0.0115630804 after 614 LBFGS steps Proposed step size: 0.0017952454 New energy: -10089.8704181490 LBFGS step = 0.001795245 Function value and RMS = -10089.8704181490 0.0023373707 after 615 LBFGS steps Proposed step size: 0.0001539830 New energy: -10089.8704285147 LBFGS step = 0.000153983 Function value and RMS = -10089.8704285147 0.0016598042 after 616 LBFGS steps Proposed step size: 0.0014491121 New energy: -10089.8704509791 LBFGS step = 0.001449112 Function value and RMS = -10089.8704509791 0.0021283493 after 617 LBFGS steps Proposed step size: 0.0024311660 New energy: -10089.8704709634 LBFGS step = 0.002431166 Function value and RMS = -10089.8704709634 0.0026895869 after 618 LBFGS steps Proposed step size: 0.0051615650 New energy: -10089.8704849444 LBFGS step = 0.005161565 Function value and RMS = -10089.8704849444 0.0043957594 after 619 LBFGS steps Proposed step size: 0.0001778086 New energy: -10089.8705066517 LBFGS step = 0.000177809 Function value and RMS = -10089.8705066517 0.0017373208 after 620 LBFGS steps Proposed step size: 0.0003005051 New energy: -10089.8705176329 LBFGS step = 0.000300505 Function value and RMS = -10089.8705176329 0.0019157029 after 621 LBFGS steps Proposed step size: 0.0010834203 New energy: -10089.8705348484 LBFGS step = 0.001083420 Function value and RMS = -10089.8705348484 0.0023763182 after 622 LBFGS steps Proposed step size: 0.0027647249 New energy: -10089.8705353756 LBFGS step = 0.002764725 Function value and RMS = -10089.8705353756 0.0066846425 after 623 LBFGS steps Proposed step size: 0.0004793745 New energy: -10089.8705632631 LBFGS step = 0.000479375 Function value and RMS = -10089.8705632631 0.0019560745 after 624 LBFGS steps Proposed step size: 0.0005433872 New energy: -10089.8705708534 LBFGS step = 0.000543387 Function value and RMS = -10089.8705708534 0.0013415379 after 625 LBFGS steps Proposed step size: 0.0013312622 New energy: -10089.8705819137 LBFGS step = 0.001331262 Function value and RMS = -10089.8705819137 0.0018334566 after 626 LBFGS steps Proposed step size: 0.0016237348 New energy: -10089.8705957849 LBFGS step = 0.001623735 Function value and RMS = -10089.8705957849 0.0021122806 after 627 LBFGS steps Proposed step size: 0.0035190019 New energy: -10089.8705986012 LBFGS step = 0.003519002 Function value and RMS = -10089.8705986012 0.0067511126 after 628 LBFGS steps Proposed step size: 0.0004282454 New energy: -10089.8706274908 LBFGS step = 0.000428245 Function value and RMS = -10089.8706274908 0.0018523169 after 629 LBFGS steps Proposed step size: 0.0001526385 New energy: -10089.8706356222 LBFGS step = 0.000152638 Function value and RMS = -10089.8706356222 0.0012487968 after 630 LBFGS steps Proposed step size: 0.0007099026 New energy: -10089.8706463808 LBFGS step = 0.000709903 Function value and RMS = -10089.8706463808 0.0017049540 after 631 LBFGS steps Proposed step size: 0.0013323919 New energy: -10089.8706594296 LBFGS step = 0.001332392 Function value and RMS = -10089.8706594296 0.0019231888 after 632 LBFGS steps Proposed step size: 0.0039167927 New energy: -10089.8706471417 LBFGS step = 0.003916793 Function value and RMS = -10089.8706471417 0.0072123469 after 633 LBFGS steps Proposed step size: 0.0006422179 New energy: -10089.8706826111 LBFGS step = 0.000642218 Function value and RMS = -10089.8706826111 0.0014034479 after 634 LBFGS steps Proposed step size: 0.0001753295 New energy: -10089.8706874130 LBFGS step = 0.000175329 Function value and RMS = -10089.8706874130 0.0012104109 after 635 LBFGS steps Proposed step size: 0.0010690452 New energy: -10089.8706993572 LBFGS step = 0.001069045 Function value and RMS = -10089.8706993572 0.0016825909 after 636 LBFGS steps Proposed step size: 0.0015939251 New energy: -10089.8707116926 LBFGS step = 0.001593925 Function value and RMS = -10089.8707116926 0.0031161769 after 637 LBFGS steps Proposed step size: 0.0020062508 New energy: -10089.8707276937 LBFGS step = 0.002006251 Function value and RMS = -10089.8707276937 0.0018839935 after 638 LBFGS steps Proposed step size: 0.0015709124 New energy: -10089.8707415452 LBFGS step = 0.001570912 Function value and RMS = -10089.8707415452 0.0015384732 after 639 LBFGS steps Proposed step size: 0.0018330359 New energy: -10089.8707520124 LBFGS step = 0.001833036 Function value and RMS = -10089.8707520124 0.0030747586 after 640 LBFGS steps Proposed step size: 0.0005521267 New energy: -10089.8707627989 LBFGS step = 0.000552127 Function value and RMS = -10089.8707627989 0.0019128232 after 641 LBFGS steps Proposed step size: 0.0006494920 New energy: -10089.8707738332 LBFGS step = 0.000649492 Function value and RMS = -10089.8707738332 0.0017789170 after 642 LBFGS steps Proposed step size: 0.0014284375 New energy: -10089.8707881570 LBFGS step = 0.001428437 Function value and RMS = -10089.8707881570 0.0021517256 after 643 LBFGS steps Proposed step size: 0.0022001059 New energy: -10089.8708007215 LBFGS step = 0.002200106 Function value and RMS = -10089.8708007215 0.0036361860 after 644 LBFGS steps Proposed step size: 0.0015654876 New energy: -10089.8708167290 LBFGS step = 0.001565488 Function value and RMS = -10089.8708167290 0.0021998289 after 645 LBFGS steps Proposed step size: 0.0017721045 New energy: -10089.8708330803 LBFGS step = 0.001772105 Function value and RMS = -10089.8708330803 0.0017069313 after 646 LBFGS steps Proposed step size: 0.0014797144 New energy: -10089.8708455125 LBFGS step = 0.001479714 Function value and RMS = -10089.8708455125 0.0022535241 after 647 LBFGS steps Proposed step size: 0.0020194313 New energy: -10089.8708582316 LBFGS step = 0.002019431 Function value and RMS = -10089.8708582316 0.0029853053 after 648 LBFGS steps Proposed step size: 0.0006848354 New energy: -10089.8708715038 LBFGS step = 0.000684835 Function value and RMS = -10089.8708715038 0.0018865336 after 649 LBFGS steps Proposed step size: 0.0012129598 New energy: -10089.8708883962 LBFGS step = 0.001212960 Function value and RMS = -10089.8708883962 0.0019011688 after 650 LBFGS steps Proposed step size: 0.0013301576 New energy: -10089.8708992703 LBFGS step = 0.001330158 Function value and RMS = -10089.8708992703 0.0024161939 after 651 LBFGS steps Proposed step size: 0.0023267161 New energy: -10089.8709138045 LBFGS step = 0.002326716 Function value and RMS = -10089.8709138045 0.0020839159 after 652 LBFGS steps Proposed step size: 0.0015770526 New energy: -10089.8709255792 LBFGS step = 0.001577053 Function value and RMS = -10089.8709255792 0.0019387838 after 653 LBFGS steps Proposed step size: 0.0014302872 New energy: -10089.8709373325 LBFGS step = 0.001430287 Function value and RMS = -10089.8709373325 0.0018576972 after 654 LBFGS steps Proposed step size: 0.0008860420 New energy: -10089.8709481480 LBFGS step = 0.000886042 Function value and RMS = -10089.8709481480 0.0019295117 after 655 LBFGS steps Proposed step size: 0.0020337915 New energy: -10089.8709616885 LBFGS step = 0.002033791 Function value and RMS = -10089.8709616885 0.0031163346 after 656 LBFGS steps Proposed step size: 0.0011250745 New energy: -10089.8709745370 LBFGS step = 0.001125075 Function value and RMS = -10089.8709745370 0.0018569373 after 657 LBFGS steps Proposed step size: 0.0002820846 New energy: -10089.8709816039 LBFGS step = 0.000282085 Function value and RMS = -10089.8709816039 0.0015833568 after 658 LBFGS steps Proposed step size: 0.0015564229 New energy: -10089.8709958689 LBFGS step = 0.001556423 Function value and RMS = -10089.8709958689 0.0021790043 after 659 LBFGS steps Proposed step size: 0.0021902590 New energy: -10089.8710044138 LBFGS step = 0.002190259 Function value and RMS = -10089.8710044138 0.0031753340 after 660 LBFGS steps Proposed step size: 0.0004387838 New energy: -10089.8710142858 LBFGS step = 0.000438784 Function value and RMS = -10089.8710142858 0.0016317067 after 661 LBFGS steps Proposed step size: 0.0012162867 New energy: -10089.8710240843 LBFGS step = 0.001216287 Function value and RMS = -10089.8710240843 0.0014480847 after 662 LBFGS steps Proposed step size: 0.0009862320 New energy: -10089.8710315600 LBFGS step = 0.000986232 Function value and RMS = -10089.8710315600 0.0017049988 after 663 LBFGS steps Proposed step size: 0.0032444432 New energy: -10089.8710437482 LBFGS step = 0.003244443 Function value and RMS = -10089.8710437482 0.0045454679 after 664 LBFGS steps Proposed step size: 0.0015278540 New energy: -10089.8710622247 LBFGS step = 0.001527854 Function value and RMS = -10089.8710622247 0.0018163036 after 665 LBFGS steps Proposed step size: 0.0003055588 New energy: -10089.8710713862 LBFGS step = 0.000305559 Function value and RMS = -10089.8710713862 0.0015486447 after 666 LBFGS steps Proposed step size: 0.0011988927 New energy: -10089.8710864065 LBFGS step = 0.001198893 Function value and RMS = -10089.8710864065 0.0019141242 after 667 LBFGS steps Proposed step size: 0.0024368827 New energy: -10089.8711000960 LBFGS step = 0.002436883 Function value and RMS = -10089.8711000960 0.0035105874 after 668 LBFGS steps Proposed step size: 0.0022682144 New energy: -10089.8711170647 LBFGS step = 0.002268214 Function value and RMS = -10089.8711170647 0.0019424847 after 669 LBFGS steps Proposed step size: 0.0015559328 New energy: -10089.8711292967 LBFGS step = 0.001555933 Function value and RMS = -10089.8711292967 0.0014539215 after 670 LBFGS steps Proposed step size: 0.0019304167 New energy: -10089.8711409373 LBFGS step = 0.001930417 Function value and RMS = -10089.8711409373 0.0021578028 after 671 LBFGS steps Proposed step size: 0.0017147404 New energy: -10089.8711515693 LBFGS step = 0.001714740 Function value and RMS = -10089.8711515693 0.0024224882 after 672 LBFGS steps Proposed step size: 0.0007886868 New energy: -10089.8711621836 LBFGS step = 0.000788687 Function value and RMS = -10089.8711621836 0.0017650818 after 673 LBFGS steps Proposed step size: 0.0018273548 New energy: -10089.8711767914 LBFGS step = 0.001827355 Function value and RMS = -10089.8711767914 0.0024749092 after 674 LBFGS steps Proposed step size: 0.0009424662 New energy: -10089.8711854527 LBFGS step = 0.000942466 Function value and RMS = -10089.8711854527 0.0022927809 after 675 LBFGS steps Proposed step size: 0.0005659104 New energy: -10089.8711931463 LBFGS step = 0.000565910 Function value and RMS = -10089.8711931463 0.0019534691 after 676 LBFGS steps Proposed step size: 0.0040048939 New energy: -10089.8712139037 LBFGS step = 0.004004894 Function value and RMS = -10089.8712139037 0.0032514373 after 677 LBFGS steps Proposed step size: 0.0017675622 New energy: -10089.8712219978 LBFGS step = 0.001767562 Function value and RMS = -10089.8712219978 0.0033449173 after 678 LBFGS steps Proposed step size: 0.0004744248 New energy: -10089.8712299084 LBFGS step = 0.000474425 Function value and RMS = -10089.8712299084 0.0016678379 after 679 LBFGS steps Proposed step size: 0.0002698072 New energy: -10089.8712386219 LBFGS step = 0.000269807 Function value and RMS = -10089.8712386219 0.0011563052 after 680 LBFGS steps Proposed step size: 0.0012511154 New energy: -10089.8712499980 LBFGS step = 0.001251115 Function value and RMS = -10089.8712499980 0.0018421189 after 681 LBFGS steps Proposed step size: 0.0019430411 New energy: -10089.8712638691 LBFGS step = 0.001943041 Function value and RMS = -10089.8712638691 0.0020075890 after 682 LBFGS steps Proposed step size: 0.0053179923 New energy: -10089.8712421497 LBFGS step = 0.005317992 Function value and RMS = -10089.8712421497 0.0092566483 after 683 LBFGS steps Proposed step size: 0.0005057283 New energy: -10089.8712915070 LBFGS step = 0.000505728 Function value and RMS = -10089.8712915070 0.0018708093 after 684 LBFGS steps Proposed step size: 0.0002857531 New energy: -10089.8712987322 LBFGS step = 0.000285753 Function value and RMS = -10089.8712987322 0.0012177859 after 685 LBFGS steps Proposed step size: 0.0016224061 New energy: -10089.8713125959 LBFGS step = 0.001622406 Function value and RMS = -10089.8713125959 0.0016580833 after 686 LBFGS steps Proposed step size: 0.0018903342 New energy: -10089.8713267865 LBFGS step = 0.001890334 Function value and RMS = -10089.8713267865 0.0019153352 after 687 LBFGS steps Proposed step size: 0.0062539020 New energy: -10089.8713119440 LBFGS step = 0.006253902 Function value and RMS = -10089.8713119440 0.0078791728 after 688 LBFGS steps Proposed step size: 0.0016040607 New energy: -10089.8713550083 LBFGS step = 0.001604061 Function value and RMS = -10089.8713550083 0.0013960778 after 689 LBFGS steps Proposed step size: 0.0001425577 New energy: -10089.8713594023 LBFGS step = 0.000142558 Function value and RMS = -10089.8713594023 0.0012241166 after 690 LBFGS steps Proposed step size: 0.0010026562 New energy: -10089.8713721754 LBFGS step = 0.001002656 Function value and RMS = -10089.8713721754 0.0016147744 after 691 LBFGS steps Proposed step size: 0.0023283875 New energy: -10089.8713724017 LBFGS step = 0.002328387 Function value and RMS = -10089.8713724017 0.0053126881 after 692 LBFGS steps Proposed step size: 0.0005157394 New energy: -10089.8713910850 LBFGS step = 0.000515739 Function value and RMS = -10089.8713910850 0.0016673848 after 693 LBFGS steps Proposed step size: 0.0008516316 New energy: -10089.8713975120 LBFGS step = 0.000851632 Function value and RMS = -10089.8713975120 0.0012029869 after 694 LBFGS steps Proposed step size: 0.0016369279 New energy: -10089.8714059796 LBFGS step = 0.001636928 Function value and RMS = -10089.8714059796 0.0014812229 after 695 LBFGS steps Proposed step size: 0.0018310135 New energy: -10089.8714175746 LBFGS step = 0.001831013 Function value and RMS = -10089.8714175746 0.0017251751 after 696 LBFGS steps Proposed step size: 0.0036988584 New energy: -10089.8714112416 LBFGS step = 0.003698858 Function value and RMS = -10089.8714112416 0.0055467657 after 697 LBFGS steps Proposed step size: 0.0013065475 New energy: -10089.8714327849 LBFGS step = 0.001306547 Function value and RMS = -10089.8714327849 0.0011785931 after 698 LBFGS steps Proposed step size: 0.0002991667 New energy: -10089.8714357903 LBFGS step = 0.000299167 Function value and RMS = -10089.8714357903 0.0010328210 after 699 LBFGS steps Proposed step size: 0.0003227444 New energy: -10089.8714446155 LBFGS step = 0.000322744 Function value and RMS = -10089.8714446155 0.0014183092 after 700 LBFGS steps Proposed step size: 0.0013236092 New energy: -10089.8714520289 LBFGS step = 0.001323609 Function value and RMS = -10089.8714520289 0.0027342631 after 701 LBFGS steps Proposed step size: 0.0015664989 New energy: -10089.8714612927 LBFGS step = 0.001566499 Function value and RMS = -10089.8714612927 0.0015106362 after 702 LBFGS steps Proposed step size: 0.0016457551 New energy: -10089.8714688718 LBFGS step = 0.001645755 Function value and RMS = -10089.8714688718 0.0012391581 after 703 LBFGS steps Proposed step size: 0.0022764618 New energy: -10089.8714785092 LBFGS step = 0.002276462 Function value and RMS = -10089.8714785092 0.0017727670 after 704 LBFGS steps Proposed step size: 0.0025548705 New energy: -10089.8714873623 LBFGS step = 0.002554871 Function value and RMS = -10089.8714873623 0.0029593402 after 705 LBFGS steps Proposed step size: 0.0010238491 New energy: -10089.8714983575 LBFGS step = 0.001023849 Function value and RMS = -10089.8714983575 0.0018140642 after 706 LBFGS steps Proposed step size: 0.0004822437 New energy: -10089.8715085201 LBFGS step = 0.000482244 Function value and RMS = -10089.8715085201 0.0013288655 after 707 LBFGS steps Proposed step size: 0.0004891652 New energy: -10089.8715154994 LBFGS step = 0.000489165 Function value and RMS = -10089.8715154994 0.0017088850 after 708 LBFGS steps Proposed step size: 0.0011240913 New energy: -10089.8715240909 LBFGS step = 0.001124091 Function value and RMS = -10089.8715240909 0.0019110938 after 709 LBFGS steps Proposed step size: 0.0015097828 New energy: -10089.8715329189 LBFGS step = 0.001509783 Function value and RMS = -10089.8715329189 0.0015942486 after 710 LBFGS steps Proposed step size: 0.0026360384 New energy: -10089.8715419909 LBFGS step = 0.002636038 Function value and RMS = -10089.8715419909 0.0018687331 after 711 LBFGS steps Proposed step size: 0.0014137026 New energy: -10089.8715494536 LBFGS step = 0.001413703 Function value and RMS = -10089.8715494536 0.0016697713 after 712 LBFGS steps Proposed step size: 0.0008354097 New energy: -10089.8715567086 LBFGS step = 0.000835410 Function value and RMS = -10089.8715567086 0.0016440444 after 713 LBFGS steps Proposed step size: 0.0020630918 New energy: -10089.8715658281 LBFGS step = 0.002063092 Function value and RMS = -10089.8715658281 0.0031059189 after 714 LBFGS steps Proposed step size: 0.0007532428 New energy: -10089.8715749942 LBFGS step = 0.000753243 Function value and RMS = -10089.8715749942 0.0015023194 after 715 LBFGS steps Proposed step size: 0.0001293787 New energy: -10089.8715789234 LBFGS step = 0.000129379 Function value and RMS = -10089.8715789234 0.0012078725 after 716 LBFGS steps Proposed step size: 0.0008239005 New energy: -10089.8715880914 LBFGS step = 0.000823901 Function value and RMS = -10089.8715880914 0.0014772375 after 717 LBFGS steps Proposed step size: 0.0020434389 New energy: -10089.8715938348 LBFGS step = 0.002043439 Function value and RMS = -10089.8715938348 0.0029453911 after 718 LBFGS steps Proposed step size: 0.0007700639 New energy: -10089.8716011588 LBFGS step = 0.000770064 Function value and RMS = -10089.8716011588 0.0016136114 after 719 LBFGS steps Proposed step size: 0.0016880802 New energy: -10089.8716087826 LBFGS step = 0.001688080 Function value and RMS = -10089.8716087826 0.0011929943 after 720 LBFGS steps Proposed step size: 0.0009832253 New energy: -10089.8716133432 LBFGS step = 0.000983225 Function value and RMS = -10089.8716133432 0.0013878109 after 721 LBFGS steps Proposed step size: 0.0021260414 New energy: -10089.8716231175 LBFGS step = 0.002126041 Function value and RMS = -10089.8716231175 0.0026908193 after 722 LBFGS steps Proposed step size: 0.0019936742 New energy: -10089.8716314984 LBFGS step = 0.001993674 Function value and RMS = -10089.8716314984 0.0016863098 after 723 LBFGS steps Proposed step size: 0.0005135407 New energy: -10089.8716365891 LBFGS step = 0.000513541 Function value and RMS = -10089.8716365891 0.0010634648 after 724 LBFGS steps Proposed step size: 0.0004553818 New energy: -10089.8716432694 LBFGS step = 0.000455382 Function value and RMS = -10089.8716432694 0.0012629553 after 725 LBFGS steps Proposed step size: 0.0009195426 New energy: -10089.8716481738 LBFGS step = 0.000919543 Function value and RMS = -10089.8716481738 0.0021651195 after 726 LBFGS steps Proposed step size: 0.0010703477 New energy: -10089.8716549715 LBFGS step = 0.001070348 Function value and RMS = -10089.8716549715 0.0015844189 after 727 LBFGS steps Proposed step size: 0.0026054583 New energy: -10089.8716654917 LBFGS step = 0.002605458 Function value and RMS = -10089.8716654917 0.0012999448 after 728 LBFGS steps Proposed step size: 0.0022689727 New energy: -10089.8716708953 LBFGS step = 0.002268973 Function value and RMS = -10089.8716708953 0.0022982802 after 729 LBFGS steps Proposed step size: 0.0006197425 New energy: -10089.8716773167 LBFGS step = 0.000619742 Function value and RMS = -10089.8716773167 0.0015412920 after 730 LBFGS steps Proposed step size: 0.0007661246 New energy: -10089.8716866644 LBFGS step = 0.000766125 Function value and RMS = -10089.8716866644 0.0013417082 after 731 LBFGS steps Proposed step size: 0.0008161365 New energy: -10089.8716934770 LBFGS step = 0.000816136 Function value and RMS = -10089.8716934770 0.0016018326 after 732 LBFGS steps Proposed step size: 0.0018281830 New energy: -10089.8717010058 LBFGS step = 0.001828183 Function value and RMS = -10089.8717010058 0.0024211187 after 733 LBFGS steps Proposed step size: 0.0007728819 New energy: -10089.8717090627 LBFGS step = 0.000772882 Function value and RMS = -10089.8717090627 0.0013547198 after 734 LBFGS steps Proposed step size: 0.0010763286 New energy: -10089.8717160132 LBFGS step = 0.001076329 Function value and RMS = -10089.8717160132 0.0013648300 after 735 LBFGS steps Proposed step size: 0.0013833766 New energy: -10089.8717230875 LBFGS step = 0.001383377 Function value and RMS = -10089.8717230875 0.0015731536 after 736 LBFGS steps Proposed step size: 0.0028360137 New energy: -10089.8717269441 LBFGS step = 0.002836014 Function value and RMS = -10089.8717269441 0.0035998233 after 737 LBFGS steps Proposed step size: 0.0001592522 New energy: -10089.8717373190 LBFGS step = 0.000159252 Function value and RMS = -10089.8717373190 0.0013158228 after 738 LBFGS steps Proposed step size: 0.0002275251 New energy: -10089.8717423370 LBFGS step = 0.000227525 Function value and RMS = -10089.8717423370 0.0011456736 after 739 LBFGS steps Proposed step size: 0.0007001000 New energy: -10089.8717484865 LBFGS step = 0.000700100 Function value and RMS = -10089.8717484865 0.0014360807 after 740 LBFGS steps Proposed step size: 0.0016396501 New energy: -10089.8717590086 LBFGS step = 0.001639650 Function value and RMS = -10089.8717590086 0.0018834228 after 741 LBFGS steps Proposed step size: 0.0040251846 New energy: -10089.8717640769 LBFGS step = 0.004025185 Function value and RMS = -10089.8717640769 0.0038030287 after 742 LBFGS steps Proposed step size: 0.0002106904 New energy: -10089.8717777608 LBFGS step = 0.000210690 Function value and RMS = -10089.8717777608 0.0012645283 after 743 LBFGS steps Proposed step size: 0.0003263198 New energy: -10089.8717826167 LBFGS step = 0.000326320 Function value and RMS = -10089.8717826167 0.0012528150 after 744 LBFGS steps Proposed step size: 0.0012584610 New energy: -10089.8717905814 LBFGS step = 0.001258461 Function value and RMS = -10089.8717905814 0.0015490108 after 745 LBFGS steps Proposed step size: 0.0025786880 New energy: -10089.8717949167 LBFGS step = 0.002578688 Function value and RMS = -10089.8717949167 0.0040594724 after 746 LBFGS steps Proposed step size: 0.0009497281 New energy: -10089.8718068069 LBFGS step = 0.000949728 Function value and RMS = -10089.8718068069 0.0014974072 after 747 LBFGS steps Proposed step size: 0.0007715206 New energy: -10089.8718122710 LBFGS step = 0.000771521 Function value and RMS = -10089.8718122710 0.0011375280 after 748 LBFGS steps Proposed step size: 0.0013279957 New energy: -10089.8718189020 LBFGS step = 0.001327996 Function value and RMS = -10089.8718189020 0.0014845433 after 749 LBFGS steps Proposed step size: 0.0020357003 New energy: -10089.8718293831 LBFGS step = 0.002035700 Function value and RMS = -10089.8718293831 0.0018003919 after 750 LBFGS steps Proposed step size: 0.0045920276 New energy: -10089.8718288038 LBFGS step = 0.004592028 Function value and RMS = -10089.8718288038 0.0051269880 after 751 LBFGS steps Proposed step size: 0.0004645622 New energy: -10089.8718479387 LBFGS step = 0.000464562 Function value and RMS = -10089.8718479387 0.0013527997 after 752 LBFGS steps Proposed step size: 0.0001510726 New energy: -10089.8718523346 LBFGS step = 0.000151073 Function value and RMS = -10089.8718523346 0.0010868039 after 753 LBFGS steps Proposed step size: 0.0008132169 New energy: -10089.8718596064 LBFGS step = 0.000813217 Function value and RMS = -10089.8718596064 0.0014083975 after 754 LBFGS steps Proposed step size: 0.0017325177 New energy: -10089.8718678029 LBFGS step = 0.001732518 Function value and RMS = -10089.8718678029 0.0021034918 after 755 LBFGS steps Proposed step size: 0.0028052044 New energy: -10089.8718763106 LBFGS step = 0.002805204 Function value and RMS = -10089.8718763106 0.0017477904 after 756 LBFGS steps Proposed step size: 0.0009511617 New energy: -10089.8718829900 LBFGS step = 0.000951162 Function value and RMS = -10089.8718829900 0.0011451320 after 757 LBFGS steps Proposed step size: 0.0015740087 New energy: -10089.8718913803 LBFGS step = 0.001574009 Function value and RMS = -10089.8718913803 0.0015700877 after 758 LBFGS steps Proposed step size: 0.0012137161 New energy: -10089.8718973370 LBFGS step = 0.001213716 Function value and RMS = -10089.8718973370 0.0020980432 after 759 LBFGS steps Proposed step size: 0.0014957818 New energy: -10089.8719063057 LBFGS step = 0.001495782 Function value and RMS = -10089.8719063057 0.0016619369 after 760 LBFGS steps Proposed step size: 0.0026668088 New energy: -10089.8719158527 LBFGS step = 0.002666809 Function value and RMS = -10089.8719158527 0.0028341314 after 761 LBFGS steps Proposed step size: 0.0010643999 New energy: -10089.8719251864 LBFGS step = 0.001064400 Function value and RMS = -10089.8719251864 0.0015328733 after 762 LBFGS steps Proposed step size: 0.0003511081 New energy: -10089.8719307538 LBFGS step = 0.000351108 Function value and RMS = -10089.8719307538 0.0014506760 after 763 LBFGS steps Proposed step size: 0.0020023331 New energy: -10089.8719414268 LBFGS step = 0.002002333 Function value and RMS = -10089.8719414268 0.0021368623 after 764 LBFGS steps Proposed step size: 0.0025420208 New energy: -10089.8719462641 LBFGS step = 0.002542021 Function value and RMS = -10089.8719462641 0.0027823127 after 765 LBFGS steps Proposed step size: 0.0000809688 New energy: -10089.8719527377 LBFGS step = 0.000080969 Function value and RMS = -10089.8719527377 0.0012956277 after 766 LBFGS steps Proposed step size: 0.0007912038 New energy: -10089.8719582101 LBFGS step = 0.000791204 Function value and RMS = -10089.8719582101 0.0011188393 after 767 LBFGS steps Proposed step size: 0.0012881957 New energy: -10089.8719643522 LBFGS step = 0.001288196 Function value and RMS = -10089.8719643522 0.0014155406 after 768 LBFGS steps Proposed step size: 0.0020391492 New energy: -10089.8719741460 LBFGS step = 0.002039149 Function value and RMS = -10089.8719741460 0.0018478224 after 769 LBFGS steps Proposed step size: 0.0040843277 New energy: -10089.8719754852 LBFGS step = 0.004084328 Function value and RMS = -10089.8719754852 0.0036999547 after 770 LBFGS steps Proposed step size: 0.0009826235 New energy: -10089.8719871240 LBFGS step = 0.000982623 Function value and RMS = -10089.8719871240 0.0010589000 after 771 LBFGS steps Proposed step size: 0.0001896229 New energy: -10089.8719904143 LBFGS step = 0.000189623 Function value and RMS = -10089.8719904143 0.0010107558 after 772 LBFGS steps Proposed step size: 0.0006264222 New energy: -10089.8719965788 LBFGS step = 0.000626422 Function value and RMS = -10089.8719965788 0.0013698730 after 773 LBFGS steps Proposed step size: 0.0016475705 New energy: -10089.8720034873 LBFGS step = 0.001647570 Function value and RMS = -10089.8720034873 0.0025586445 after 774 LBFGS steps Proposed step size: 0.0021477171 New energy: -10089.8720117146 LBFGS step = 0.002147717 Function value and RMS = -10089.8720117146 0.0013721475 after 775 LBFGS steps Proposed step size: 0.0013568048 New energy: -10089.8720168415 LBFGS step = 0.001356805 Function value and RMS = -10089.8720168415 0.0009978943 after 776 LBFGS steps Proposed step size: 0.0016094611 New energy: -10089.8720224537 LBFGS step = 0.001609461 Function value and RMS = -10089.8720224537 0.0014781113 after 777 LBFGS steps Proposed step size: 0.0014539710 New energy: -10089.8720273022 LBFGS step = 0.001453971 Function value and RMS = -10089.8720273022 0.0017973413 after 778 LBFGS steps Proposed step size: 0.0007335690 New energy: -10089.8720333660 LBFGS step = 0.000733569 Function value and RMS = -10089.8720333660 0.0014325824 after 779 LBFGS steps Proposed step size: 0.0018606255 New energy: -10089.8720432119 LBFGS step = 0.001860626 Function value and RMS = -10089.8720432119 0.0022638550 after 780 LBFGS steps Proposed step size: 0.0012373201 New energy: -10089.8720486620 LBFGS step = 0.001237320 Function value and RMS = -10089.8720486620 0.0020153833 after 781 LBFGS steps Proposed step size: 0.0000657108 New energy: -10089.8720526332 LBFGS step = 0.000065711 Function value and RMS = -10089.8720526332 0.0012753250 after 782 LBFGS steps Proposed step size: 0.0011839673 New energy: -10089.8720604032 LBFGS step = 0.001183967 Function value and RMS = -10089.8720604032 0.0010406430 after 783 LBFGS steps Proposed step size: 0.0015543528 New energy: -10089.8720656885 LBFGS step = 0.001554353 Function value and RMS = -10089.8720656885 0.0013376129 after 784 LBFGS steps Proposed step size: 0.0035042227 New energy: -10089.8720691158 LBFGS step = 0.003504223 Function value and RMS = -10089.8720691158 0.0035838201 after 785 LBFGS steps Proposed step size: 0.0008971261 New energy: -10089.8720787978 LBFGS step = 0.000897126 Function value and RMS = -10089.8720787978 0.0012138298 after 786 LBFGS steps Proposed step size: 0.0002628228 New energy: -10089.8720827345 LBFGS step = 0.000262823 Function value and RMS = -10089.8720827345 0.0009590191 after 787 LBFGS steps Proposed step size: 0.0007505986 New energy: -10089.8720879275 LBFGS step = 0.000750599 Function value and RMS = -10089.8720879275 0.0012207505 after 788 LBFGS steps Proposed step size: 0.0015033650 New energy: -10089.8720945893 LBFGS step = 0.001503365 Function value and RMS = -10089.8720945893 0.0016685348 after 789 LBFGS steps Proposed step size: 0.0029359637 New energy: -10089.8721018694 LBFGS step = 0.002935964 Function value and RMS = -10089.8721018694 0.0018587864 after 790 LBFGS steps Proposed step size: 0.0007946692 New energy: -10089.8721085228 LBFGS step = 0.000794669 Function value and RMS = -10089.8721085228 0.0011468194 after 791 LBFGS steps Proposed step size: 0.0010039371 New energy: -10089.8721149471 LBFGS step = 0.001003937 Function value and RMS = -10089.8721149471 0.0013732901 after 792 LBFGS steps Proposed step size: 0.0013655298 New energy: -10089.8721214253 LBFGS step = 0.001365530 Function value and RMS = -10089.8721214253 0.0017537207 after 793 LBFGS steps Proposed step size: 0.0029454583 New energy: -10089.8721306389 LBFGS step = 0.002945458 Function value and RMS = -10089.8721306389 0.0016902315 after 794 LBFGS steps Proposed step size: 0.0012616547 New energy: -10089.8721374944 LBFGS step = 0.001261655 Function value and RMS = -10089.8721374944 0.0013668953 after 795 LBFGS steps Proposed step size: 0.0012973556 New energy: -10089.8721442008 LBFGS step = 0.001297356 Function value and RMS = -10089.8721442008 0.0014251860 after 796 LBFGS steps Proposed step size: 0.0010012650 New energy: -10089.8721504817 LBFGS step = 0.001001265 Function value and RMS = -10089.8721504817 0.0015020974 after 797 LBFGS steps Proposed step size: 0.0022357041 New energy: -10089.8721586578 LBFGS step = 0.002235704 Function value and RMS = -10089.8721586578 0.0020157361 after 798 LBFGS steps Proposed step size: 0.0015954472 New energy: -10089.8721656110 LBFGS step = 0.001595447 Function value and RMS = -10089.8721656110 0.0013899480 after 799 LBFGS steps Proposed step size: 0.0003344063 New energy: -10089.8721700236 LBFGS step = 0.000334406 Function value and RMS = -10089.8721700236 0.0011722362 after 800 LBFGS steps Proposed step size: 0.0011715394 New energy: -10089.8721770644 LBFGS step = 0.001171539 Function value and RMS = -10089.8721770644 0.0014785584 after 801 LBFGS steps Proposed step size: 0.0018742832 New energy: -10089.8721820051 LBFGS step = 0.001874283 Function value and RMS = -10089.8721820051 0.0022950578 after 802 LBFGS steps Proposed step size: 0.0005389637 New energy: -10089.8721876703 LBFGS step = 0.000538964 Function value and RMS = -10089.8721876703 0.0012226038 after 803 LBFGS steps Proposed step size: 0.0011963235 New energy: -10089.8721933095 LBFGS step = 0.001196323 Function value and RMS = -10089.8721933095 0.0010617430 after 804 LBFGS steps Proposed step size: 0.0009515852 New energy: -10089.8721971670 LBFGS step = 0.000951585 Function value and RMS = -10089.8721971670 0.0012234131 after 805 LBFGS steps Proposed step size: 0.0032158055 New energy: -10089.8722004285 LBFGS step = 0.003215805 Function value and RMS = -10089.8722004285 0.0034582482 after 806 LBFGS steps Proposed step size: 0.0002135191 New energy: -10089.8722094260 LBFGS step = 0.000213519 Function value and RMS = -10089.8722094260 0.0010698282 after 807 LBFGS steps Proposed step size: 0.0001255643 New energy: -10089.8722119872 LBFGS step = 0.000125564 Function value and RMS = -10089.8722119872 0.0009128664 after 808 LBFGS steps Proposed step size: 0.0005052326 New energy: -10089.8722165264 LBFGS step = 0.000505233 Function value and RMS = -10089.8722165264 0.0011067264 after 809 LBFGS steps Proposed step size: 0.0013733496 New energy: -10089.8722220585 LBFGS step = 0.001373350 Function value and RMS = -10089.8722220585 0.0017633326 after 810 LBFGS steps Proposed step size: 0.0018902201 New energy: -10089.8722271463 LBFGS step = 0.001890220 Function value and RMS = -10089.8722271463 0.0013459057 after 811 LBFGS steps Proposed step size: 0.0005851849 New energy: -10089.8722307384 LBFGS step = 0.000585185 Function value and RMS = -10089.8722307384 0.0008490572 after 812 LBFGS steps Proposed step size: 0.0008537439 New energy: -10089.8722344795 LBFGS step = 0.000853744 Function value and RMS = -10089.8722344795 0.0010428377 after 813 LBFGS steps Proposed step size: 0.0006967968 New energy: -10089.8722378770 LBFGS step = 0.000696797 Function value and RMS = -10089.8722378770 0.0013238858 after 814 LBFGS steps Proposed step size: 0.0013693265 New energy: -10089.8722438579 LBFGS step = 0.001369327 Function value and RMS = -10089.8722438579 0.0012616430 after 815 LBFGS steps Proposed step size: 0.0019694844 New energy: -10089.8722474817 LBFGS step = 0.001969484 Function value and RMS = -10089.8722474817 0.0026651225 after 816 LBFGS steps Proposed step size: 0.0001546248 New energy: -10089.8722538054 LBFGS step = 0.000154625 Function value and RMS = -10089.8722538054 0.0012163228 after 817 LBFGS steps Proposed step size: 0.0003508128 New energy: -10089.8722582310 LBFGS step = 0.000350813 Function value and RMS = -10089.8722582310 0.0010233685 after 818 LBFGS steps Proposed step size: 0.0010703515 New energy: -10089.8722632211 LBFGS step = 0.001070352 Function value and RMS = -10089.8722632211 0.0011957392 after 819 LBFGS steps Proposed step size: 0.0019844202 New energy: -10089.8722679652 LBFGS step = 0.001984420 Function value and RMS = -10089.8722679652 0.0025250199 after 820 LBFGS steps Proposed step size: 0.0014487956 New energy: -10089.8722745869 LBFGS step = 0.001448796 Function value and RMS = -10089.8722745869 0.0011808649 after 821 LBFGS steps Proposed step size: 0.0009636340 New energy: -10089.8722791802 LBFGS step = 0.000963634 Function value and RMS = -10089.8722791802 0.0009493425 after 822 LBFGS steps Proposed step size: 0.0011914281 New energy: -10089.8722843593 LBFGS step = 0.001191428 Function value and RMS = -10089.8722843593 0.0012750116 after 823 LBFGS steps Proposed step size: 0.0017438948 New energy: -10089.8722874764 LBFGS step = 0.001743895 Function value and RMS = -10089.8722874764 0.0025847308 after 824 LBFGS steps Proposed step size: 0.0001925327 New energy: -10089.8722930057 LBFGS step = 0.000192533 Function value and RMS = -10089.8722930057 0.0011408633 after 825 LBFGS steps Proposed step size: 0.0002780002 New energy: -10089.8722969033 LBFGS step = 0.000278000 Function value and RMS = -10089.8722969033 0.0008797170 after 826 LBFGS steps Proposed step size: 0.0006783808 New energy: -10089.8723004889 LBFGS step = 0.000678381 Function value and RMS = -10089.8723004889 0.0010985177 after 827 LBFGS steps Proposed step size: 0.0014268999 New energy: -10089.8723061215 LBFGS step = 0.001426900 Function value and RMS = -10089.8723061215 0.0016395592 after 828 LBFGS steps Proposed step size: 0.0023786188 New energy: -10089.8723110827 LBFGS step = 0.002378619 Function value and RMS = -10089.8723110827 0.0015001256 after 829 LBFGS steps Proposed step size: 0.0002994374 New energy: -10089.8723151432 LBFGS step = 0.000299437 Function value and RMS = -10089.8723151432 0.0008427886 after 830 LBFGS steps Proposed step size: 0.0005046165 New energy: -10089.8723190920 LBFGS step = 0.000504617 Function value and RMS = -10089.8723190920 0.0010309096 after 831 LBFGS steps Proposed step size: 0.0007720067 New energy: -10089.8723224048 LBFGS step = 0.000772007 Function value and RMS = -10089.8723224048 0.0012875160 after 832 LBFGS steps Proposed step size: 0.0015008712 New energy: -10089.8723272178 LBFGS step = 0.001500871 Function value and RMS = -10089.8723272178 0.0010963214 after 833 LBFGS steps Proposed step size: 0.0007476507 New energy: -10089.8723304151 LBFGS step = 0.000747651 Function value and RMS = -10089.8723304151 0.0009520786 after 834 LBFGS steps Proposed step size: 0.0007738721 New energy: -10089.8723334847 LBFGS step = 0.000773872 Function value and RMS = -10089.8723334847 0.0009571592 after 835 LBFGS steps Proposed step size: 0.0007044120 New energy: -10089.8723367350 LBFGS step = 0.000704412 Function value and RMS = -10089.8723367350 0.0011122981 after 836 LBFGS steps Proposed step size: 0.0011378120 New energy: -10089.8723406559 LBFGS step = 0.001137812 Function value and RMS = -10089.8723406559 0.0014153067 after 837 LBFGS steps Proposed step size: 0.0008119668 New energy: -10089.8723443625 LBFGS step = 0.000811967 Function value and RMS = -10089.8723443625 0.0009638642 after 838 LBFGS steps Proposed step size: 0.0004331506 New energy: -10089.8723469889 LBFGS step = 0.000433151 Function value and RMS = -10089.8723469889 0.0008717200 after 839 LBFGS steps Proposed step size: 0.0006223990 New energy: -10089.8723501982 LBFGS step = 0.000622399 Function value and RMS = -10089.8723501982 0.0011038786 after 840 LBFGS steps Proposed step size: 0.0012150304 New energy: -10089.8723542960 LBFGS step = 0.001215030 Function value and RMS = -10089.8723542960 0.0012192622 after 841 LBFGS steps Proposed step size: 0.0010014724 New energy: -10089.8723583408 LBFGS step = 0.001001472 Function value and RMS = -10089.8723583408 0.0010364567 after 842 LBFGS steps Proposed step size: 0.0012593933 New energy: -10089.8723623110 LBFGS step = 0.001259393 Function value and RMS = -10089.8723623110 0.0012265519 after 843 LBFGS steps Proposed step size: 0.0006035589 New energy: -10089.8723655203 LBFGS step = 0.000603559 Function value and RMS = -10089.8723655203 0.0010376308 after 844 LBFGS steps Proposed step size: 0.0007605253 New energy: -10089.8723697606 LBFGS step = 0.000760525 Function value and RMS = -10089.8723697606 0.0010225969 after 845 LBFGS steps Proposed step size: 0.0012747923 New energy: -10089.8723739572 LBFGS step = 0.001274792 Function value and RMS = -10089.8723739572 0.0016686643 after 846 LBFGS steps Proposed step size: 0.0009787997 New energy: -10089.8723780587 LBFGS step = 0.000978800 Function value and RMS = -10089.8723780587 0.0010137037 after 847 LBFGS steps Proposed step size: 0.0007116097 New energy: -10089.8723813221 LBFGS step = 0.000711610 Function value and RMS = -10089.8723813221 0.0009299609 after 848 LBFGS steps Proposed step size: 0.0011102584 New energy: -10089.8723852579 LBFGS step = 0.001110258 Function value and RMS = -10089.8723852579 0.0012053157 after 849 LBFGS steps Proposed step size: 0.0012444164 New energy: -10089.8723884290 LBFGS step = 0.001244416 Function value and RMS = -10089.8723884290 0.0017159110 after 850 LBFGS steps Proposed step size: 0.0003115566 New energy: -10089.8723917911 LBFGS step = 0.000311557 Function value and RMS = -10089.8723917911 0.0010499570 after 851 LBFGS steps Proposed step size: 0.0007965031 New energy: -10089.8723965250 LBFGS step = 0.000796503 Function value and RMS = -10089.8723965250 0.0009996775 after 852 LBFGS steps Proposed step size: 0.0008332083 New energy: -10089.8723999411 LBFGS step = 0.000833208 Function value and RMS = -10089.8723999411 0.0011678303 after 853 LBFGS steps Proposed step size: 0.0025065760 New energy: -10089.8724025944 LBFGS step = 0.002506576 Function value and RMS = -10089.8724025944 0.0028007071 after 854 LBFGS steps Proposed step size: 0.0003432974 New energy: -10089.8724089032 LBFGS step = 0.000343297 Function value and RMS = -10089.8724089032 0.0009423357 after 855 LBFGS steps Proposed step size: 0.0001401732 New energy: -10089.8724111328 LBFGS step = 0.000140173 Function value and RMS = -10089.8724111328 0.0008083853 after 856 LBFGS steps Proposed step size: 0.0006836724 New energy: -10089.8724146327 LBFGS step = 0.000683672 Function value and RMS = -10089.8724146327 0.0010300706 after 857 LBFGS steps Proposed step size: 0.0011916975 New energy: -10089.8724182071 LBFGS step = 0.001191698 Function value and RMS = -10089.8724182071 0.0018598872 after 858 LBFGS steps Proposed step size: 0.0011659800 New energy: -10089.8724226756 LBFGS step = 0.001165980 Function value and RMS = -10089.8724226756 0.0010336507 after 859 LBFGS steps Proposed step size: 0.0009439040 New energy: -10089.8724262519 LBFGS step = 0.000943904 Function value and RMS = -10089.8724262519 0.0007990680 after 860 LBFGS steps Proposed step size: 0.0010508749 New energy: -10089.8724295916 LBFGS step = 0.001050875 Function value and RMS = -10089.8724295916 0.0011535825 after 861 LBFGS steps Proposed step size: 0.0011377111 New energy: -10089.8724327842 LBFGS step = 0.001137711 Function value and RMS = -10089.8724327842 0.0014216711 after 862 LBFGS steps Proposed step size: 0.0004863823 New energy: -10089.8724360401 LBFGS step = 0.000486382 Function value and RMS = -10089.8724360401 0.0009212522 after 863 LBFGS steps Proposed step size: 0.0007944417 New energy: -10089.8724400289 LBFGS step = 0.000794442 Function value and RMS = -10089.8724400289 0.0009486666 after 864 LBFGS steps Proposed step size: 0.0007234714 New energy: -10089.8724425752 LBFGS step = 0.000723471 Function value and RMS = -10089.8724425752 0.0012950776 after 865 LBFGS steps Proposed step size: 0.0008565770 New energy: -10089.8724460332 LBFGS step = 0.000856577 Function value and RMS = -10089.8724460332 0.0011338485 after 866 LBFGS steps Proposed step size: 0.0024316225 New energy: -10089.8724503787 LBFGS step = 0.002431622 Function value and RMS = -10089.8724503787 0.0022186189 after 867 LBFGS steps Proposed step size: 0.0007224722 New energy: -10089.8724551629 LBFGS step = 0.000722472 Function value and RMS = -10089.8724551629 0.0009435298 after 868 LBFGS steps Proposed step size: 0.0000536382 New energy: -10089.8724573338 LBFGS step = 0.000053638 Function value and RMS = -10089.8724573338 0.0008478975 after 869 LBFGS steps Proposed step size: 0.0008363615 New energy: -10089.8724618591 LBFGS step = 0.000836361 Function value and RMS = -10089.8724618591 0.0013523887 after 870 LBFGS steps Proposed step size: 0.0017175808 New energy: -10089.8724639313 LBFGS step = 0.001717581 Function value and RMS = -10089.8724639313 0.0020078956 after 871 LBFGS steps Proposed step size: 0.0000980884 New energy: -10089.8724672738 LBFGS step = 0.000098088 Function value and RMS = -10089.8724672738 0.0008738312 after 872 LBFGS steps Proposed step size: 0.0006358702 New energy: -10089.8724697409 LBFGS step = 0.000635870 Function value and RMS = -10089.8724697409 0.0007363842 after 873 LBFGS steps Proposed step size: 0.0010293094 New energy: -10089.8724726783 LBFGS step = 0.001029309 Function value and RMS = -10089.8724726783 0.0009788111 after 874 LBFGS steps Proposed step size: 0.0016763195 New energy: -10089.8724780818 LBFGS step = 0.001676320 Function value and RMS = -10089.8724780818 0.0012864222 after 875 LBFGS steps Proposed step size: 0.0036332539 New energy: -10089.8724756753 LBFGS step = 0.003633254 Function value and RMS = -10089.8724756753 0.0036503480 after 876 LBFGS steps Proposed step size: 0.0011192026 New energy: -10089.8724851925 LBFGS step = 0.001119203 Function value and RMS = -10089.8724851925 0.0008355912 after 877 LBFGS steps Proposed step size: 0.0001786656 New energy: -10089.8724868316 LBFGS step = 0.000178666 Function value and RMS = -10089.8724868316 0.0006936380 after 878 LBFGS steps Proposed step size: 0.0004287807 New energy: -10089.8724902729 LBFGS step = 0.000428781 Function value and RMS = -10089.8724902729 0.0009391310 after 879 LBFGS steps Proposed step size: 0.0011116274 New energy: -10089.8724942571 LBFGS step = 0.001111627 Function value and RMS = -10089.8724942571 0.0013362893 after 880 LBFGS steps Proposed step size: 0.0026853394 New energy: -10089.8724985383 LBFGS step = 0.002685339 Function value and RMS = -10089.8724985383 0.0015297700 after 881 LBFGS steps Proposed step size: 0.0008310524 New energy: -10089.8725024266 LBFGS step = 0.000831052 Function value and RMS = -10089.8725024266 0.0008909854 after 882 LBFGS steps Proposed step size: 0.0009735842 New energy: -10089.8725059712 LBFGS step = 0.000973584 Function value and RMS = -10089.8725059712 0.0010184463 after 883 LBFGS steps Proposed step size: 0.0009683042 New energy: -10089.8725091405 LBFGS step = 0.000968304 Function value and RMS = -10089.8725091405 0.0012196300 after 884 LBFGS steps Proposed step size: 0.0019875760 New energy: -10089.8725137571 LBFGS step = 0.001987576 Function value and RMS = -10089.8725137571 0.0015999599 after 885 LBFGS steps Proposed step size: 0.0006302979 New energy: -10089.8725175429 LBFGS step = 0.000630298 Function value and RMS = -10089.8725175429 0.0009476456 after 886 LBFGS steps Proposed step size: 0.0003363259 New energy: -10089.8725200715 LBFGS step = 0.000336326 Function value and RMS = -10089.8725200715 0.0008917793 after 887 LBFGS steps Proposed step size: 0.0006392222 New energy: -10089.8725230685 LBFGS step = 0.000639222 Function value and RMS = -10089.8725230685 0.0010273304 after 888 LBFGS steps Proposed step size: 0.0017300034 New energy: -10089.8725256082 LBFGS step = 0.001730003 Function value and RMS = -10089.8725256082 0.0021925430 after 889 LBFGS steps Proposed step size: 0.0007122549 New energy: -10089.8725296156 LBFGS step = 0.000712255 Function value and RMS = -10089.8725296156 0.0009334494 after 890 LBFGS steps Proposed step size: 0.0007188349 New energy: -10089.8725320818 LBFGS step = 0.000718835 Function value and RMS = -10089.8725320818 0.0007627852 after 891 LBFGS steps Proposed step size: 0.0008598783 New energy: -10089.8725344492 LBFGS step = 0.000859878 Function value and RMS = -10089.8725344492 0.0009479024 after 892 LBFGS steps Proposed step size: 0.0014857508 New energy: -10089.8725390295 LBFGS step = 0.001485751 Function value and RMS = -10089.8725390295 0.0012374804 after 893 LBFGS steps Proposed step size: 0.0031248264 New energy: -10089.8725396236 LBFGS step = 0.003124826 Function value and RMS = -10089.8725396236 0.0030505984 after 894 LBFGS steps Proposed step size: 0.0004299838 New energy: -10089.8725467278 LBFGS step = 0.000429984 Function value and RMS = -10089.8725467278 0.0009020576 after 895 LBFGS steps Proposed step size: 0.0001242722 New energy: -10089.8725488782 LBFGS step = 0.000124272 Function value and RMS = -10089.8725488782 0.0007916334 after 896 LBFGS steps Proposed step size: 0.0006044965 New energy: -10089.8725523036 LBFGS step = 0.000604496 Function value and RMS = -10089.8725523036 0.0010315903 after 897 LBFGS steps Proposed step size: 0.0014646355 New energy: -10089.8725569509 LBFGS step = 0.001464636 Function value and RMS = -10089.8725569509 0.0013119252 after 898 LBFGS steps Proposed step size: 0.0034011606 New energy: -10089.8725595530 LBFGS step = 0.003401161 Function value and RMS = -10089.8725595530 0.0022271153 after 899 LBFGS steps Proposed step size: 0.0000966668 New energy: -10089.8725645738 LBFGS step = 0.000096667 Function value and RMS = -10089.8725645738 0.0008169442 after 900 LBFGS steps Proposed step size: 0.0003218167 New energy: -10089.8725669337 LBFGS step = 0.000321817 Function value and RMS = -10089.8725669337 0.0008347078 after 901 LBFGS steps Proposed step size: 0.0008492586 New energy: -10089.8725697752 LBFGS step = 0.000849259 Function value and RMS = -10089.8725697752 0.0010287169 after 902 LBFGS steps Proposed step size: 0.0015360774 New energy: -10089.8725729408 LBFGS step = 0.001536077 Function value and RMS = -10089.8725729408 0.0021996034 after 903 LBFGS steps Proposed step size: 0.0012050985 New energy: -10089.8725774456 LBFGS step = 0.001205098 Function value and RMS = -10089.8725774456 0.0009397606 after 904 LBFGS steps Proposed step size: 0.0005808755 New energy: -10089.8725799853 LBFGS step = 0.000580876 Function value and RMS = -10089.8725799853 0.0007293926 after 905 LBFGS steps Proposed step size: 0.0007335288 New energy: -10089.8725827141 LBFGS step = 0.000733529 Function value and RMS = -10089.8725827141 0.0009800466 after 906 LBFGS steps Proposed step size: 0.0012759014 New energy: -10089.8725856580 LBFGS step = 0.001275901 Function value and RMS = -10089.8725856580 0.0015364755 after 907 LBFGS steps Proposed step size: 0.0010529361 New energy: -10089.8725892426 LBFGS step = 0.001052936 Function value and RMS = -10089.8725892426 0.0009475097 after 908 LBFGS steps Proposed step size: 0.0007217547 New energy: -10089.8725922275 LBFGS step = 0.000721755 Function value and RMS = -10089.8725922275 0.0007391049 after 909 LBFGS steps Proposed step size: 0.0010143385 New energy: -10089.8725953344 LBFGS step = 0.001014338 Function value and RMS = -10089.8725953344 0.0012761160 after 910 LBFGS steps Proposed step size: 0.0007787953 New energy: -10089.8725981470 LBFGS step = 0.000778795 Function value and RMS = -10089.8725981470 0.0012050400 after 911 LBFGS steps Proposed step size: 0.0007977557 New energy: -10089.8726016283 LBFGS step = 0.000797756 Function value and RMS = -10089.8726016283 0.0010022196 after 912 LBFGS steps Proposed step size: 0.0020032416 New energy: -10089.8726050975 LBFGS step = 0.002003242 Function value and RMS = -10089.8726050975 0.0019089293 after 913 LBFGS steps Proposed step size: 0.0005281223 New energy: -10089.8726087352 LBFGS step = 0.000528122 Function value and RMS = -10089.8726087352 0.0009845933 after 914 LBFGS steps Proposed step size: 0.0001227656 New energy: -10089.8726106696 LBFGS step = 0.000122766 Function value and RMS = -10089.8726106696 0.0008965487 after 915 LBFGS steps Proposed step size: 0.0011493029 New energy: -10089.8726152042 LBFGS step = 0.001149303 Function value and RMS = -10089.8726152042 0.0011260849 after 916 LBFGS steps Proposed step size: 0.0015597738 New energy: -10089.8726153579 LBFGS step = 0.001559774 Function value and RMS = -10089.8726153579 0.0025192289 after 917 LBFGS steps Proposed step size: 0.0000865808 New energy: -10089.8726194166 LBFGS step = 0.000086581 Function value and RMS = -10089.8726194166 0.0009130896 after 918 LBFGS steps Proposed step size: 0.0003718585 New energy: -10089.8726212084 LBFGS step = 0.000371859 Function value and RMS = -10089.8726212084 0.0006641165 after 919 LBFGS steps Proposed step size: 0.0010440522 New energy: -10089.8726243395 LBFGS step = 0.001044052 Function value and RMS = -10089.8726243395 0.0009407063 after 920 LBFGS steps Proposed step size: 0.0011101081 New energy: -10089.8726276737 LBFGS step = 0.001110108 Function value and RMS = -10089.8726276737 0.0010094271 after 921 LBFGS steps Proposed step size: 0.0026643382 New energy: -10089.8726264052 LBFGS step = 0.002664338 Function value and RMS = -10089.8726264052 0.0038059109 after 922 LBFGS steps Proposed step size: 0.0000948280 New energy: -10089.8726347340 LBFGS step = 0.000094828 Function value and RMS = -10089.8726347340 0.0009299792 after 923 LBFGS steps Proposed step size: 0.0000639642 New energy: -10089.8726364225 LBFGS step = 0.000063964 Function value and RMS = -10089.8726364225 0.0005745730 after 924 LBFGS steps Proposed step size: 0.0005406799 New energy: -10089.8726388644 LBFGS step = 0.000540680 Function value and RMS = -10089.8726388644 0.0007375161 after 925 LBFGS steps Proposed step size: 0.0008057294 New energy: -10089.8726417189 LBFGS step = 0.000805729 Function value and RMS = -10089.8726417189 0.0008085400 after 926 LBFGS steps Proposed step size: 0.0027263315 New energy: -10089.8726377981 LBFGS step = 0.002726331 Function value and RMS = -10089.8726377981 0.0038678221 after 927 LBFGS steps Proposed step size: 0.0002973420 New energy: -10089.8726475248 LBFGS step = 0.000297342 Function value and RMS = -10089.8726475248 0.0006942807 after 928 LBFGS steps Proposed step size: 0.0000830282 New energy: -10089.8726486377 LBFGS step = 0.000083028 Function value and RMS = -10089.8726486377 0.0005770409 after 929 LBFGS steps Proposed step size: 0.0007682239 New energy: -10089.8726516860 LBFGS step = 0.000768224 Function value and RMS = -10089.8726516860 0.0007300646 after 930 LBFGS steps Proposed step size: 0.0011600261 New energy: -10089.8726531649 LBFGS step = 0.001160026 Function value and RMS = -10089.8726531649 0.0020090027 after 931 LBFGS steps Proposed step size: 0.0005602143 New energy: -10089.8726564022 LBFGS step = 0.000560214 Function value and RMS = -10089.8726564022 0.0008305820 after 932 LBFGS steps Proposed step size: 0.0005509444 New energy: -10089.8726584259 LBFGS step = 0.000550944 Function value and RMS = -10089.8726584259 0.0006015638 after 933 LBFGS steps Proposed step size: 0.0006725229 New energy: -10089.8726602774 LBFGS step = 0.000672523 Function value and RMS = -10089.8726602774 0.0007281459 after 934 LBFGS steps Proposed step size: 0.0011316406 New energy: -10089.8726632539 LBFGS step = 0.001131641 Function value and RMS = -10089.8726632539 0.0011160352 after 935 LBFGS steps Proposed step size: 0.0019538860 New energy: -10089.8726660172 LBFGS step = 0.001953886 Function value and RMS = -10089.8726660172 0.0013698273 after 936 LBFGS steps Proposed step size: 0.0000905615 New energy: -10089.8726687916 LBFGS step = 0.000090561 Function value and RMS = -10089.8726687916 0.0006778990 after 937 LBFGS steps Proposed step size: 0.0001891167 New energy: -10089.8726709541 LBFGS step = 0.000189117 Function value and RMS = -10089.8726709541 0.0007892623 after 938 LBFGS steps Proposed step size: 0.0005858508 New energy: -10089.8726732722 LBFGS step = 0.000585851 Function value and RMS = -10089.8726732722 0.0009083474 after 939 LBFGS steps Proposed step size: 0.0020090173 New energy: -10089.8726727897 LBFGS step = 0.002009017 Function value and RMS = -10089.8726727897 0.0028020069 after 940 LBFGS steps Proposed step size: 0.0001434916 New energy: -10089.8726779474 LBFGS step = 0.000143492 Function value and RMS = -10089.8726779474 0.0007058713 after 941 LBFGS steps Proposed step size: 0.0002629194 New energy: -10089.8726791348 LBFGS step = 0.000262919 Function value and RMS = -10089.8726791348 0.0005640910 after 942 LBFGS steps Proposed step size: 0.0008553742 New energy: -10089.8726812014 LBFGS step = 0.000855374 Function value and RMS = -10089.8726812014 0.0007799691 after 943 LBFGS steps Proposed step size: 0.0010965263 New energy: -10089.8726838892 LBFGS step = 0.001096526 Function value and RMS = -10089.8726838892 0.0010097940 after 944 LBFGS steps Proposed step size: 0.0023763098 New energy: -10089.8726846343 LBFGS step = 0.002376310 Function value and RMS = -10089.8726846343 0.0022879172 after 945 LBFGS steps Proposed step size: 0.0003328306 New energy: -10089.8726887451 LBFGS step = 0.000332831 Function value and RMS = -10089.8726887451 0.0006918647 after 946 LBFGS steps Proposed step size: 0.0001316728 New energy: -10089.8726900043 LBFGS step = 0.000131673 Function value and RMS = -10089.8726900043 0.0006172945 after 947 LBFGS steps Proposed step size: 0.0003337785 New energy: -10089.8726919340 LBFGS step = 0.000333779 Function value and RMS = -10089.8726919340 0.0008179246 after 948 LBFGS steps Proposed step size: 0.0010183777 New energy: -10089.8726949943 LBFGS step = 0.001018378 Function value and RMS = -10089.8726949943 0.0010571326 after 949 LBFGS steps Proposed step size: 0.0023931218 New energy: -10089.8726962227 LBFGS step = 0.002393122 Function value and RMS = -10089.8726962227 0.0019113320 after 950 LBFGS steps Proposed step size: 0.0000918609 New energy: -10089.8726996100 LBFGS step = 0.000091861 Function value and RMS = -10089.8726996100 0.0006466602 after 951 LBFGS steps Proposed step size: 0.0002883857 New energy: -10089.8727009213 LBFGS step = 0.000288386 Function value and RMS = -10089.8727009213 0.0006143225 after 952 LBFGS steps Proposed step size: 0.0006616588 New energy: -10089.8727026545 LBFGS step = 0.000661659 Function value and RMS = -10089.8727026545 0.0008132615 after 953 LBFGS steps Proposed step size: 0.0011860311 New energy: -10089.8727050051 LBFGS step = 0.001186031 Function value and RMS = -10089.8727050051 0.0014681300 after 954 LBFGS steps Proposed step size: 0.0010957618 New energy: -10089.8727077292 LBFGS step = 0.001095762 Function value and RMS = -10089.8727077292 0.0008372053 after 955 LBFGS steps Proposed step size: 0.0004333874 New energy: -10089.8727096850 LBFGS step = 0.000433387 Function value and RMS = -10089.8727096850 0.0006253612 after 956 LBFGS steps Proposed step size: 0.0006162308 New energy: -10089.8727119323 LBFGS step = 0.000616231 Function value and RMS = -10089.8727119323 0.0008855272 after 957 LBFGS steps Proposed step size: 0.0008554475 New energy: -10089.8727135211 LBFGS step = 0.000855447 Function value and RMS = -10089.8727135211 0.0012922214 after 958 LBFGS steps Proposed step size: 0.0004823793 New energy: -10089.8727155589 LBFGS step = 0.000482379 Function value and RMS = -10089.8727155589 0.0008556952 after 959 LBFGS steps Proposed step size: 0.0011380647 New energy: -10089.8727185652 LBFGS step = 0.001138065 Function value and RMS = -10089.8727185652 0.0006693929 after 960 LBFGS steps Proposed step size: 0.0006886595 New energy: -10089.8727200776 LBFGS step = 0.000688659 Function value and RMS = -10089.8727200776 0.0008635498 after 961 LBFGS steps Proposed step size: 0.0014277158 New energy: -10089.8727229880 LBFGS step = 0.001427716 Function value and RMS = -10089.8727229880 0.0009115944 after 962 LBFGS steps Proposed step size: 0.0014628133 New energy: -10089.8727261256 LBFGS step = 0.001462813 Function value and RMS = -10089.8727261256 0.0014267956 after 963 LBFGS steps Proposed step size: 0.0010251734 New energy: -10089.8727291357 LBFGS step = 0.001025173 Function value and RMS = -10089.8727291357 0.0008826464 after 964 LBFGS steps Proposed step size: 0.0002027661 New energy: -10089.8727312060 LBFGS step = 0.000202766 Function value and RMS = -10089.8727312060 0.0006715623 after 965 LBFGS steps Proposed step size: 0.0002987770 New energy: -10089.8727331813 LBFGS step = 0.000298777 Function value and RMS = -10089.8727331813 0.0007828948 after 966 LBFGS steps Proposed step size: 0.0011569007 New energy: -10089.8727347776 LBFGS step = 0.001156901 Function value and RMS = -10089.8727347776 0.0017540266 after 967 LBFGS steps Proposed step size: 0.0006480152 New energy: -10089.8727377215 LBFGS step = 0.000648015 Function value and RMS = -10089.8727377215 0.0007807906 after 968 LBFGS steps Proposed step size: 0.0009072999 New energy: -10089.8727396308 LBFGS step = 0.000907300 Function value and RMS = -10089.8727396308 0.0006774466 after 969 LBFGS steps Proposed step size: 0.0009940132 New energy: -10089.8727414571 LBFGS step = 0.000994013 Function value and RMS = -10089.8727414571 0.0007838736 after 970 LBFGS steps Proposed step size: 0.0014771032 New energy: -10089.8727443321 LBFGS step = 0.001477103 Function value and RMS = -10089.8727443321 0.0013998400 after 971 LBFGS steps Proposed step size: 0.0014733720 New energy: -10089.8727472983 LBFGS step = 0.001473372 Function value and RMS = -10089.8727472983 0.0008172385 after 972 LBFGS steps Proposed step size: 0.0001090229 New energy: -10089.8727490166 LBFGS step = 0.000109023 Function value and RMS = -10089.8727490166 0.0006092540 after 973 LBFGS steps Proposed step size: 0.0002189025 New energy: -10089.8727514800 LBFGS step = 0.000218903 Function value and RMS = -10089.8727514800 0.0008819120 after 974 LBFGS steps Proposed step size: 0.0007663512 New energy: -10089.8727533231 LBFGS step = 0.000766351 Function value and RMS = -10089.8727533231 0.0012057997 after 975 LBFGS steps Proposed step size: 0.0006862065 New energy: -10089.8727553235 LBFGS step = 0.000686207 Function value and RMS = -10089.8727553235 0.0008603768 after 976 LBFGS steps Proposed step size: 0.0019309839 New energy: -10089.8727582917 LBFGS step = 0.001930984 Function value and RMS = -10089.8727582917 0.0008784833 after 977 LBFGS steps Proposed step size: 0.0008176512 New energy: -10089.8727596859 LBFGS step = 0.000817651 Function value and RMS = -10089.8727596859 0.0010601206 after 978 LBFGS steps Proposed step size: 0.0002449663 New energy: -10089.8727610940 LBFGS step = 0.000244966 Function value and RMS = -10089.8727610940 0.0008722351 after 979 LBFGS steps Proposed step size: 0.0012171355 New energy: -10089.8727650847 LBFGS step = 0.001217135 Function value and RMS = -10089.8727650847 0.0012193539 after 980 LBFGS steps Proposed step size: 0.0006125858 New energy: -10089.8727663839 LBFGS step = 0.000612586 Function value and RMS = -10089.8727663839 0.0014225926 after 981 LBFGS steps Proposed step size: 0.0000743022 New energy: -10089.8727678005 LBFGS step = 0.000074302 Function value and RMS = -10089.8727678005 0.0007461399 after 982 LBFGS steps Proposed step size: 0.0003803843 New energy: -10089.8727694647 LBFGS step = 0.000380384 Function value and RMS = -10089.8727694647 0.0004801925 after 983 LBFGS steps Proposed step size: 0.0007736447 New energy: -10089.8727709558 LBFGS step = 0.000773645 Function value and RMS = -10089.8727709558 0.0006820283 after 984 LBFGS steps Proposed step size: 0.0009241399 New energy: -10089.8727731435 LBFGS step = 0.000924140 Function value and RMS = -10089.8727731435 0.0007122535 after 985 LBFGS steps Proposed step size: 0.0023088987 New energy: -10089.8727681972 LBFGS step = 0.002308899 Function value and RMS = -10089.8727681972 0.0037840385 after 986 LBFGS steps Proposed step size: 0.0006013205 New energy: -10089.8727764878 LBFGS step = 0.000601321 Function value and RMS = -10089.8727764878 0.0006159765 after 987 LBFGS steps Proposed step size: 0.0000623396 New energy: -10089.8727771668 LBFGS step = 0.000062340 Function value and RMS = -10089.8727771668 0.0004567045 after 988 LBFGS steps Proposed step size: 0.0004081809 New energy: -10089.8727792120 LBFGS step = 0.000408181 Function value and RMS = -10089.8727792120 0.0005599583 after 989 LBFGS steps Proposed step size: 0.0007351224 New energy: -10089.8727810653 LBFGS step = 0.000735122 Function value and RMS = -10089.8727810653 0.0007970890 after 990 LBFGS steps Proposed step size: 0.0017391847 New energy: -10089.8727826839 LBFGS step = 0.001739185 Function value and RMS = -10089.8727826839 0.0012253135 after 991 LBFGS steps Proposed step size: 0.0000675858 New energy: -10089.8727845149 LBFGS step = 0.000067586 Function value and RMS = -10089.8727845149 0.0005263065 after 992 LBFGS steps Proposed step size: 0.0001776857 New energy: -10089.8727856660 LBFGS step = 0.000177686 Function value and RMS = -10089.8727856660 0.0005961830 after 993 LBFGS steps Proposed step size: 0.0004599820 New energy: -10089.8727872297 LBFGS step = 0.000459982 Function value and RMS = -10089.8727872297 0.0007199846 after 994 LBFGS steps Proposed step size: 0.0013430357 New energy: -10089.8727868982 LBFGS step = 0.001343036 Function value and RMS = -10089.8727868982 0.0022918963 after 995 LBFGS steps Proposed step size: 0.0001113924 New energy: -10089.8727902928 LBFGS step = 0.000111392 Function value and RMS = -10089.8727902928 0.0006326836 after 996 LBFGS steps Proposed step size: 0.0002027153 New energy: -10089.8727910910 LBFGS step = 0.000202715 Function value and RMS = -10089.8727910910 0.0004557536 after 997 LBFGS steps Proposed step size: 0.0006410880 New energy: -10089.8727924330 LBFGS step = 0.000641088 Function value and RMS = -10089.8727924330 0.0006188567 after 998 LBFGS steps Proposed step size: 0.0008401992 New energy: -10089.8727942323 LBFGS step = 0.000840199 Function value and RMS = -10089.8727942323 0.0007496925 after 999 LBFGS steps Proposed step size: 0.0021338472 New energy: -10089.8727935515 LBFGS step = 0.002133847 Function value and RMS = -10089.8727935515 0.0024264876 after 1000 LBFGS steps Proposed step size: 0.0003433341 New energy: -10089.8727975497 LBFGS step = 0.000343334 Function value and RMS = -10089.8727975497 0.0005941376 after 1001 LBFGS steps Proposed step size: 0.0000713180 New energy: -10089.8727983842 LBFGS step = 0.000071318 Function value and RMS = -10089.8727983842 0.0004717571 after 1002 LBFGS steps Proposed step size: 0.0003157387 New energy: -10089.8727997877 LBFGS step = 0.000315739 Function value and RMS = -10089.8727997877 0.0006493939 after 1003 LBFGS steps Proposed step size: 0.0007254947 New energy: -10089.8728017341 LBFGS step = 0.000725495 Function value and RMS = -10089.8728017341 0.0008511489 after 1004 LBFGS steps Proposed step size: 0.0020227777 New energy: -10089.8728026086 LBFGS step = 0.002022778 Function value and RMS = -10089.8728026086 0.0017375068 after 1005 LBFGS steps Proposed step size: 0.0001265129 New energy: -10089.8728053626 LBFGS step = 0.000126513 Function value and RMS = -10089.8728053626 0.0005691030 after 1006 LBFGS steps Proposed step size: 0.0002110243 New energy: -10089.8728061905 LBFGS step = 0.000211024 Function value and RMS = -10089.8728061905 0.0005187723 after 1007 LBFGS steps Proposed step size: 0.0005616178 New energy: -10089.8728075232 LBFGS step = 0.000561618 Function value and RMS = -10089.8728075232 0.0006622531 after 1008 LBFGS steps Proposed step size: 0.0010313183 New energy: -10089.8728091232 LBFGS step = 0.001031318 Function value and RMS = -10089.8728091232 0.0012029333 after 1009 LBFGS steps Proposed step size: 0.0009645075 New energy: -10089.8728111433 LBFGS step = 0.000964508 Function value and RMS = -10089.8728111433 0.0006875739 after 1010 LBFGS steps Proposed step size: 0.0004718334 New energy: -10089.8728124509 LBFGS step = 0.000471833 Function value and RMS = -10089.8728124509 0.0005185122 after 1011 LBFGS steps Proposed step size: 0.0005852637 New energy: -10089.8728140937 LBFGS step = 0.000585264 Function value and RMS = -10089.8728140937 0.0007298354 after 1012 LBFGS steps Proposed step size: 0.0007902357 New energy: -10089.8728153240 LBFGS step = 0.000790236 Function value and RMS = -10089.8728153240 0.0010307343 after 1013 LBFGS steps Proposed step size: 0.0003408049 New energy: -10089.8728166595 LBFGS step = 0.000340805 Function value and RMS = -10089.8728166595 0.0006705488 after 1014 LBFGS steps Proposed step size: 0.0008715073 New energy: -10089.8728187988 LBFGS step = 0.000871507 Function value and RMS = -10089.8728187988 0.0006021656 after 1015 LBFGS steps Proposed step size: 0.0006292718 New energy: -10089.8728199732 LBFGS step = 0.000629272 Function value and RMS = -10089.8728199732 0.0007852261 after 1016 LBFGS steps Proposed step size: 0.0010814833 New energy: -10089.8728219038 LBFGS step = 0.001081483 Function value and RMS = -10089.8728219038 0.0006751050 after 1017 LBFGS steps Proposed step size: 0.0010985466 New energy: -10089.8728237767 LBFGS step = 0.001098547 Function value and RMS = -10089.8728237767 0.0011242450 after 1018 LBFGS steps Proposed step size: 0.0007680473 New energy: -10089.8728255611 LBFGS step = 0.000768047 Function value and RMS = -10089.8728255611 0.0006180461 after 1019 LBFGS steps Proposed step size: 0.0000671515 New energy: -10089.8728266470 LBFGS step = 0.000067151 Function value and RMS = -10089.8728266470 0.0005374588 after 1020 LBFGS steps Proposed step size: 0.0003147748 New energy: -10089.8728283802 LBFGS step = 0.000314775 Function value and RMS = -10089.8728283802 0.0007342660 after 1021 LBFGS steps Proposed step size: 0.0010042299 New energy: -10089.8728296915 LBFGS step = 0.001004230 Function value and RMS = -10089.8728296915 0.0012009042 after 1022 LBFGS steps Proposed step size: 0.0004160154 New energy: -10089.8728310717 LBFGS step = 0.000416015 Function value and RMS = -10089.8728310717 0.0006390049 after 1023 LBFGS steps Proposed step size: 0.0009989685 New energy: -10089.8728327854 LBFGS step = 0.000998969 Function value and RMS = -10089.8728327854 0.0005357416 after 1024 LBFGS steps Proposed step size: 0.0006093202 New energy: -10089.8728337754 LBFGS step = 0.000609320 Function value and RMS = -10089.8728337754 0.0006004555 after 1025 LBFGS steps Proposed step size: 0.0016580955 New energy: -10089.8728340389 LBFGS step = 0.001658095 Function value and RMS = -10089.8728340389 0.0019734659 after 1026 LBFGS steps Proposed step size: 0.0000586415 New energy: -10089.8728368180 LBFGS step = 0.000058642 Function value and RMS = -10089.8728368180 0.0005450336 after 1027 LBFGS steps Proposed step size: 0.0001505005 New energy: -10089.8728374755 LBFGS step = 0.000150500 Function value and RMS = -10089.8728374755 0.0004494554 after 1028 LBFGS steps Proposed step size: 0.0002099614 New energy: -10089.8728388436 LBFGS step = 0.000209961 Function value and RMS = -10089.8728388436 0.0005806117 after 1029 LBFGS steps Proposed step size: 0.0007846194 New energy: -10089.8728404520 LBFGS step = 0.000784619 Function value and RMS = -10089.8728404520 0.0009413318 after 1030 LBFGS steps Proposed step size: 0.0012805313 New energy: -10089.8728421731 LBFGS step = 0.001280531 Function value and RMS = -10089.8728421731 0.0006893456 after 1031 LBFGS steps Proposed step size: 0.0006695830 New energy: -10089.8728435375 LBFGS step = 0.000669583 Function value and RMS = -10089.8728435375 0.0005060245 after 1032 LBFGS steps Proposed step size: 0.0010652362 New energy: -10089.8728452325 LBFGS step = 0.001065236 Function value and RMS = -10089.8728452325 0.0007252990 after 1033 LBFGS steps Proposed step size: 0.0005616288 New energy: -10089.8728462830 LBFGS step = 0.000561629 Function value and RMS = -10089.8728462830 0.0009159160 after 1034 LBFGS steps Proposed step size: 0.0002228624 New energy: -10089.8728474760 LBFGS step = 0.000222862 Function value and RMS = -10089.8728474760 0.0006833807 after 1035 LBFGS steps Proposed step size: 0.0007352079 New energy: -10089.8728497522 LBFGS step = 0.000735208 Function value and RMS = -10089.8728497522 0.0008133988 after 1036 LBFGS steps Proposed step size: 0.0005391236 New energy: -10089.8728509592 LBFGS step = 0.000539124 Function value and RMS = -10089.8728509592 0.0008756110 after 1037 LBFGS steps Proposed step size: 0.0004994334 New energy: -10089.8728521271 LBFGS step = 0.000499433 Function value and RMS = -10089.8728521271 0.0007559576 after 1038 LBFGS steps Proposed step size: 0.0020625026 New energy: -10089.8728543697 LBFGS step = 0.002062503 Function value and RMS = -10089.8728543697 0.0014992580 after 1039 LBFGS steps Proposed step size: 0.0005946235 New energy: -10089.8728561038 LBFGS step = 0.000594623 Function value and RMS = -10089.8728561038 0.0008333011 after 1040 LBFGS steps Proposed step size: 0.0002192639 New energy: -10089.8728568470 LBFGS step = 0.000219264 Function value and RMS = -10089.8728568470 0.0005342372 after 1041 LBFGS steps Proposed step size: 0.0001121371 New energy: -10089.8728583809 LBFGS step = 0.000112137 Function value and RMS = -10089.8728583809 0.0004064480 after 1042 LBFGS steps Proposed step size: 0.0006027854 New energy: -10089.8728595953 LBFGS step = 0.000602785 Function value and RMS = -10089.8728595953 0.0006557527 after 1043 LBFGS steps Proposed step size: 0.0011644682 New energy: -10089.8728607846 LBFGS step = 0.001164468 Function value and RMS = -10089.8728607846 0.0010912621 after 1044 LBFGS steps Proposed step size: 0.0005978483 New energy: -10089.8728621686 LBFGS step = 0.000597848 Function value and RMS = -10089.8728621686 0.0005180630 after 1045 LBFGS steps Proposed step size: 0.0005172716 New energy: -10089.8728632135 LBFGS step = 0.000517272 Function value and RMS = -10089.8728632135 0.0004934765 after 1046 LBFGS steps Proposed step size: 0.0005790801 New energy: -10089.8728643386 LBFGS step = 0.000579080 Function value and RMS = -10089.8728643386 0.0006345995 after 1047 LBFGS steps Proposed step size: 0.0011633493 New energy: -10089.8728650426 LBFGS step = 0.001163349 Function value and RMS = -10089.8728650426 0.0015220716 after 1048 LBFGS steps Proposed step size: 0.0000946928 New energy: -10089.8728668541 LBFGS step = 0.000094693 Function value and RMS = -10089.8728668541 0.0005871416 after 1049 LBFGS steps Proposed step size: 0.0001140836 New energy: -10089.8728678264 LBFGS step = 0.000114084 Function value and RMS = -10089.8728678264 0.0004575372 after 1050 LBFGS steps Proposed step size: 0.0003965352 New energy: -10089.8728689374 LBFGS step = 0.000396535 Function value and RMS = -10089.8728689374 0.0005743311 after 1051 LBFGS steps Proposed step size: 0.0008172936 New energy: -10089.8728705440 LBFGS step = 0.000817294 Function value and RMS = -10089.8728705440 0.0007559154 after 1052 LBFGS steps Proposed step size: 0.0019866674 New energy: -10089.8728719335 LBFGS step = 0.001986667 Function value and RMS = -10089.8728719335 0.0012394823 after 1053 LBFGS steps Proposed step size: 0.0002453690 New energy: -10089.8728738427 LBFGS step = 0.000245369 Function value and RMS = -10089.8728738427 0.0005389661 after 1054 LBFGS steps Proposed step size: 0.0001743365 New energy: -10089.8728748197 LBFGS step = 0.000174336 Function value and RMS = -10089.8728748197 0.0005865407 after 1055 LBFGS steps Proposed step size: 0.0006058899 New energy: -10089.8728763554 LBFGS step = 0.000605890 Function value and RMS = -10089.8728763554 0.0007117783 after 1056 LBFGS steps Proposed step size: 0.0014210482 New energy: -10089.8728765883 LBFGS step = 0.001421048 Function value and RMS = -10089.8728765883 0.0019950305 after 1057 LBFGS steps Proposed step size: 0.0002423277 New energy: -10089.8728794176 LBFGS step = 0.000242328 Function value and RMS = -10089.8728794176 0.0006055899 after 1058 LBFGS steps Proposed step size: 0.0002900806 New energy: -10089.8728802186 LBFGS step = 0.000290081 Function value and RMS = -10089.8728802186 0.0004533422 after 1059 LBFGS steps Proposed step size: 0.0006230571 New energy: -10089.8728813063 LBFGS step = 0.000623057 Function value and RMS = -10089.8728813063 0.0005807992 after 1060 LBFGS steps Proposed step size: 0.0009272620 New energy: -10089.8728830218 LBFGS step = 0.000927262 Function value and RMS = -10089.8728830218 0.0007558526 after 1061 LBFGS steps Proposed step size: 0.0016873281 New energy: -10089.8728838004 LBFGS step = 0.001687328 Function value and RMS = -10089.8728838004 0.0014513071 after 1062 LBFGS steps Proposed step size: 0.0001145423 New energy: -10089.8728857758 LBFGS step = 0.000114542 Function value and RMS = -10089.8728857758 0.0004862442 after 1063 LBFGS steps Proposed step size: 0.0000935430 New energy: -10089.8728864510 LBFGS step = 0.000093543 Function value and RMS = -10089.8728864510 0.0004693358 after 1064 LBFGS steps Proposed step size: 0.0002739088 New energy: -10089.8728876077 LBFGS step = 0.000273909 Function value and RMS = -10089.8728876077 0.0006207643 after 1065 LBFGS steps Proposed step size: 0.0009854142 New energy: -10089.8728890363 LBFGS step = 0.000985414 Function value and RMS = -10089.8728890363 0.0012212101 after 1066 LBFGS steps Proposed step size: 0.0009125264 New energy: -10089.8728908105 LBFGS step = 0.000912526 Function value and RMS = -10089.8728908105 0.0006719980 after 1067 LBFGS steps Proposed step size: 0.0007586192 New energy: -10089.8728920203 LBFGS step = 0.000758619 Function value and RMS = -10089.8728920203 0.0004979856 after 1068 LBFGS steps Proposed step size: 0.0009294657 New energy: -10089.8728932673 LBFGS step = 0.000929466 Function value and RMS = -10089.8728932673 0.0006543161 after 1069 LBFGS steps Proposed step size: 0.0009216350 New energy: -10089.8728943756 LBFGS step = 0.000921635 Function value and RMS = -10089.8728943756 0.0008888081 after 1070 LBFGS steps Proposed step size: 0.0004443449 New energy: -10089.8728956310 LBFGS step = 0.000444345 Function value and RMS = -10089.8728956310 0.0006495430 after 1071 LBFGS steps Proposed step size: 0.0005921579 New energy: -10089.8728971938 LBFGS step = 0.000592158 Function value and RMS = -10089.8728971938 0.0006676614 after 1072 LBFGS steps Proposed step size: 0.0003361941 New energy: -10089.8728981661 LBFGS step = 0.000336194 Function value and RMS = -10089.8728981661 0.0007510023 after 1073 LBFGS steps Proposed step size: 0.0002069407 New energy: -10089.8728990024 LBFGS step = 0.000206941 Function value and RMS = -10089.8728990024 0.0006243595 after 1074 LBFGS steps Proposed step size: 0.0013129950 New energy: -10089.8729012143 LBFGS step = 0.001312995 Function value and RMS = -10089.8729012143 0.0007513006 after 1075 LBFGS steps Proposed step size: 0.0008385360 New energy: -10089.8729021344 LBFGS step = 0.000838536 Function value and RMS = -10089.8729021344 0.0009645694 after 1076 LBFGS steps Proposed step size: 0.0001709804 New energy: -10089.8729029270 LBFGS step = 0.000170980 Function value and RMS = -10089.8729029270 0.0006055443 after 1077 LBFGS steps Proposed step size: 0.0007033046 New energy: -10089.8729044702 LBFGS step = 0.000703305 Function value and RMS = -10089.8729044702 0.0004870287 after 1078 LBFGS steps Proposed step size: 0.0004781932 New energy: -10089.8729053084 LBFGS step = 0.000478193 Function value and RMS = -10089.8729053084 0.0005480751 after 1079 LBFGS steps Proposed step size: 0.0012339839 New energy: -10089.8729065713 LBFGS step = 0.001233984 Function value and RMS = -10089.8729065713 0.0014021034 after 1080 LBFGS steps Proposed step size: 0.0005711897 New energy: -10089.8729083138 LBFGS step = 0.000571190 Function value and RMS = -10089.8729083138 0.0004990936 after 1081 LBFGS steps Proposed step size: 0.0001030655 New energy: -10089.8729090272 LBFGS step = 0.000103066 Function value and RMS = -10089.8729090272 0.0004166195 after 1082 LBFGS steps Proposed step size: 0.0003740320 New energy: -10089.8729102267 LBFGS step = 0.000374032 Function value and RMS = -10089.8729102267 0.0005753051 after 1083 LBFGS steps Proposed step size: 0.0009728905 New energy: -10089.8729109960 LBFGS step = 0.000972891 Function value and RMS = -10089.8729109960 0.0013411438 after 1084 LBFGS steps Proposed step size: 0.0002410449 New energy: -10089.8729124032 LBFGS step = 0.000241045 Function value and RMS = -10089.8729124032 0.0006192728 after 1085 LBFGS steps Proposed step size: 0.0005213599 New energy: -10089.8729135627 LBFGS step = 0.000521360 Function value and RMS = -10089.8729135627 0.0004441175 after 1086 LBFGS steps Proposed step size: 0.0005398431 New energy: -10089.8729144251 LBFGS step = 0.000539843 Function value and RMS = -10089.8729144251 0.0005335469 after 1087 LBFGS steps Proposed step size: 0.0009250586 New energy: -10089.8729160773 LBFGS step = 0.000925059 Function value and RMS = -10089.8729160773 0.0006627211 after 1088 LBFGS steps Proposed step size: 0.0021123711 New energy: -10089.8729149066 LBFGS step = 0.002112371 Function value and RMS = -10089.8729149066 0.0022138359 after 1089 LBFGS steps Proposed step size: 0.0006684459 New energy: -10089.8729182864 LBFGS step = 0.000668446 Function value and RMS = -10089.8729182864 0.0004637037 after 1090 LBFGS steps Proposed step size: 0.0000976359 New energy: -10089.8729187390 LBFGS step = 0.000097636 Function value and RMS = -10089.8729187390 0.0003943011 after 1091 LBFGS steps Proposed step size: 0.0002528897 New energy: -10089.8729199013 LBFGS step = 0.000252890 Function value and RMS = -10089.8729199013 0.0005044168 after 1092 LBFGS steps Proposed step size: 0.0006982974 New energy: -10089.8729213299 LBFGS step = 0.000698297 Function value and RMS = -10089.8729213299 0.0007022111 after 1093 LBFGS steps Proposed step size: 0.0017964564 New energy: -10089.8729219148 LBFGS step = 0.001796456 Function value and RMS = -10089.8729219148 0.0014240350 after 1094 LBFGS steps Proposed step size: 0.0000461819 New energy: -10089.8729237150 LBFGS step = 0.000046182 Function value and RMS = -10089.8729237150 0.0004531168 after 1095 LBFGS steps Proposed step size: 0.0001853669 New energy: -10089.8729243334 LBFGS step = 0.000185367 Function value and RMS = -10089.8729243334 0.0004261323 after 1096 LBFGS steps Proposed step size: 0.0004937486 New energy: -10089.8729252405 LBFGS step = 0.000493749 Function value and RMS = -10089.8729252405 0.0005416938 after 1097 LBFGS steps Proposed step size: 0.0007699275 New energy: -10089.8729260694 LBFGS step = 0.000769928 Function value and RMS = -10089.8729260694 0.0011503015 after 1098 LBFGS steps Proposed step size: 0.0005281766 New energy: -10089.8729272448 LBFGS step = 0.000528177 Function value and RMS = -10089.8729272448 0.0005007979 after 1099 LBFGS steps Proposed step size: 0.0002295111 New energy: -10089.8729279889 LBFGS step = 0.000229511 Function value and RMS = -10089.8729279889 0.0003805351 after 1100 LBFGS steps Proposed step size: 0.0002969246 New energy: -10089.8729286939 LBFGS step = 0.000296925 Function value and RMS = -10089.8729286939 0.0004804329 after 1101 LBFGS steps Proposed step size: 0.0005764307 New energy: -10089.8729295535 LBFGS step = 0.000576431 Function value and RMS = -10089.8729295535 0.0007328904 after 1102 LBFGS steps Proposed step size: 0.0006706822 New energy: -10089.8729305230 LBFGS step = 0.000670682 Function value and RMS = -10089.8729305230 0.0005293300 after 1103 LBFGS steps Proposed step size: 0.0003368330 New energy: -10089.8729312513 LBFGS step = 0.000336833 Function value and RMS = -10089.8729312513 0.0003924557 after 1104 LBFGS steps Proposed step size: 0.0005368352 New energy: -10089.8729320914 LBFGS step = 0.000536835 Function value and RMS = -10089.8729320914 0.0006521692 after 1105 LBFGS steps Proposed step size: 0.0002399821 New energy: -10089.8729327526 LBFGS step = 0.000239982 Function value and RMS = -10089.8729327526 0.0005644110 after 1106 LBFGS steps Proposed step size: 0.0002510546 New energy: -10089.8729334967 LBFGS step = 0.000251055 Function value and RMS = -10089.8729334967 0.0005148514 after 1107 LBFGS steps Proposed step size: 0.0007444984 New energy: -10089.8729346953 LBFGS step = 0.000744498 Function value and RMS = -10089.8729346953 0.0006083176 after 1108 LBFGS steps Proposed step size: 0.0007487888 New energy: -10089.8729351657 LBFGS step = 0.000748789 Function value and RMS = -10089.8729351657 0.0010215080 after 1109 LBFGS steps Proposed step size: 0.0000264935 New energy: -10089.8729359778 LBFGS step = 0.000026493 Function value and RMS = -10089.8729359778 0.0005103643 after 1110 LBFGS steps Proposed step size: 0.0002164678 New energy: -10089.8729367759 LBFGS step = 0.000216468 Function value and RMS = -10089.8729367759 0.0004247864 after 1111 LBFGS steps Proposed step size: 0.0004487252 New energy: -10089.8729374669 LBFGS step = 0.000448725 Function value and RMS = -10089.8729374669 0.0005418763 after 1112 LBFGS steps Proposed step size: 0.0007349523 New energy: -10089.8729388332 LBFGS step = 0.000734952 Function value and RMS = -10089.8729388332 0.0005878893 after 1113 LBFGS steps Proposed step size: 0.0017706415 New energy: -10089.8729364863 LBFGS step = 0.001770641 Function value and RMS = -10089.8729364863 0.0027373291 after 1114 LBFGS steps Proposed step size: 0.0003502145 New energy: -10089.8729409100 LBFGS step = 0.000350215 Function value and RMS = -10089.8729409100 0.0005055757 after 1115 LBFGS steps Proposed step size: 0.0000381339 New energy: -10089.8729413748 LBFGS step = 0.000038134 Function value and RMS = -10089.8729413748 0.0003617791 after 1116 LBFGS steps Proposed step size: 0.0003870134 New energy: -10089.8729424505 LBFGS step = 0.000387013 Function value and RMS = -10089.8729424505 0.0004639249 after 1117 LBFGS steps Proposed step size: 0.0005234465 New energy: -10089.8729434982 LBFGS step = 0.000523446 Function value and RMS = -10089.8729434982 0.0005816340 after 1118 LBFGS steps Proposed step size: 0.0015407400 New energy: -10089.8729441324 LBFGS step = 0.001540740 Function value and RMS = -10089.8729441324 0.0013783926 after 1119 LBFGS steps Proposed step size: 0.0001052792 New energy: -10089.8729457092 LBFGS step = 0.000105279 Function value and RMS = -10089.8729457092 0.0004261984 after 1120 LBFGS steps Proposed step size: 0.0000329594 New energy: -10089.8729462391 LBFGS step = 0.000032959 Function value and RMS = -10089.8729462391 0.0004057555 after 1121 LBFGS steps Proposed step size: 0.0003130280 New energy: -10089.8729471825 LBFGS step = 0.000313028 Function value and RMS = -10089.8729471825 0.0005264882 after 1122 LBFGS steps Proposed step size: 0.0008599600 New energy: -10089.8729475569 LBFGS step = 0.000859960 Function value and RMS = -10089.8729475569 0.0013837116 after 1123 LBFGS steps Proposed step size: 0.0002051029 New energy: -10089.8729488729 LBFGS step = 0.000205103 Function value and RMS = -10089.8729488729 0.0005119137 after 1124 LBFGS steps Proposed step size: 0.0003107254 New energy: -10089.8729495229 LBFGS step = 0.000310725 Function value and RMS = -10089.8729495229 0.0003885274 after 1125 LBFGS steps Proposed step size: 0.0005109209 New energy: -10089.8729501907 LBFGS step = 0.000510921 Function value and RMS = -10089.8729501907 0.0005072704 after 1126 LBFGS steps Proposed step size: 0.0007538894 New energy: -10089.8729513884 LBFGS step = 0.000753889 Function value and RMS = -10089.8729513884 0.0005871419 after 1127 LBFGS steps Proposed step size: 0.0015833450 New energy: -10089.8729507755 LBFGS step = 0.001583345 Function value and RMS = -10089.8729507755 0.0020844095 after 1128 LBFGS steps Proposed step size: 0.0001527593 New energy: -10089.8729534717 LBFGS step = 0.000152759 Function value and RMS = -10089.8729534717 0.0004799004 after 1129 LBFGS steps Proposed step size: 0.0000733373 New energy: -10089.8729540110 LBFGS step = 0.000073337 Function value and RMS = -10089.8729540110 0.0003344012 after 1130 LBFGS steps Proposed step size: 0.0002233402 New energy: -10089.8729547681 LBFGS step = 0.000223340 Function value and RMS = -10089.8729547681 0.0004358551 after 1131 LBFGS steps Proposed step size: 0.0004766719 New energy: -10089.8729555896 LBFGS step = 0.000476672 Function value and RMS = -10089.8729555896 0.0005046131 after 1132 LBFGS steps Proposed step size: 0.0014349137 New energy: -10089.8729549674 LBFGS step = 0.001434914 Function value and RMS = -10089.8729549674 0.0018489233 after 1133 LBFGS steps Proposed step size: 0.0001786303 New energy: -10089.8729571886 LBFGS step = 0.000178630 Function value and RMS = -10089.8729571886 0.0003908836 after 1134 LBFGS steps Proposed step size: 0.0000932667 New energy: -10089.8729576161 LBFGS step = 0.000093267 Function value and RMS = -10089.8729576161 0.0003259698 after 1135 LBFGS steps Proposed step size: 0.0004367629 New energy: -10089.8729583612 LBFGS step = 0.000436763 Function value and RMS = -10089.8729583612 0.0004511805 after 1136 LBFGS steps Proposed step size: 0.0005662659 New energy: -10089.8729593866 LBFGS step = 0.000566266 Function value and RMS = -10089.8729593866 0.0006057360 after 1137 LBFGS steps Proposed step size: 0.0013101547 New energy: -10089.8729600273 LBFGS step = 0.001310155 Function value and RMS = -10089.8729600273 0.0010007413 after 1138 LBFGS steps Proposed step size: 0.0000569608 New energy: -10089.8729611691 LBFGS step = 0.000056961 Function value and RMS = -10089.8729611691 0.0003876649 after 1139 LBFGS steps Proposed step size: 0.0000492610 New energy: -10089.8729616012 LBFGS step = 0.000049261 Function value and RMS = -10089.8729616012 0.0004083445 after 1140 LBFGS steps Proposed step size: 0.0003128860 New energy: -10089.8729623873 LBFGS step = 0.000312886 Function value and RMS = -10089.8729623873 0.0005044244 after 1141 LBFGS steps Proposed step size: 0.0008632425 New energy: -10089.8729627980 LBFGS step = 0.000863243 Function value and RMS = -10089.8729627980 0.0012848363 after 1142 LBFGS steps Proposed step size: 0.0003856190 New energy: -10089.8729640944 LBFGS step = 0.000385619 Function value and RMS = -10089.8729640944 0.0004671149 after 1143 LBFGS steps Proposed step size: 0.0003217040 New energy: -10089.8729646131 LBFGS step = 0.000321704 Function value and RMS = -10089.8729646131 0.0003547644 after 1144 LBFGS steps Proposed step size: 0.0005162674 New energy: -10089.8729652595 LBFGS step = 0.000516267 Function value and RMS = -10089.8729652595 0.0004715903 after 1145 LBFGS steps Proposed step size: 0.0006734552 New energy: -10089.8729662281 LBFGS step = 0.000673455 Function value and RMS = -10089.8729662281 0.0005804877 after 1146 LBFGS steps Proposed step size: 0.0016357485 New energy: -10089.8729662187 LBFGS step = 0.001635749 Function value and RMS = -10089.8729662187 0.0016472065 after 1147 LBFGS steps Proposed step size: 0.0001553686 New energy: -10089.8729682909 LBFGS step = 0.000155369 Function value and RMS = -10089.8729682909 0.0004618873 after 1148 LBFGS steps Proposed step size: 0.0000895911 New energy: -10089.8729688860 LBFGS step = 0.000089591 Function value and RMS = -10089.8729688860 0.0003898171 after 1149 LBFGS steps Proposed step size: 0.0002826643 New energy: -10089.8729697820 LBFGS step = 0.000282664 Function value and RMS = -10089.8729697820 0.0005160692 after 1150 LBFGS steps Proposed step size: 0.0007006039 New energy: -10089.8729708232 LBFGS step = 0.000700604 Function value and RMS = -10089.8729708232 0.0007539585 after 1151 LBFGS steps Proposed step size: 0.0012255663 New energy: -10089.8729719538 LBFGS step = 0.001225566 Function value and RMS = -10089.8729719538 0.0005639116 after 1152 LBFGS steps Proposed step size: 0.0004979186 New energy: -10089.8729728144 LBFGS step = 0.000497919 Function value and RMS = -10089.8729728144 0.0003997136 after 1153 LBFGS steps Proposed step size: 0.0007629222 New energy: -10089.8729737550 LBFGS step = 0.000762922 Function value and RMS = -10089.8729737550 0.0006115482 after 1154 LBFGS steps Proposed step size: 0.0004489685 New energy: -10089.8729744647 LBFGS step = 0.000448969 Function value and RMS = -10089.8729744647 0.0006375498 after 1155 LBFGS steps Proposed step size: 0.0003351638 New energy: -10089.8729752116 LBFGS step = 0.000335164 Function value and RMS = -10089.8729752116 0.0004968360 after 1156 LBFGS steps Proposed step size: 0.0008517786 New energy: -10089.8729763469 LBFGS step = 0.000851779 Function value and RMS = -10089.8729763469 0.0007396585 after 1157 LBFGS steps Proposed step size: 0.0004113809 New energy: -10089.8729770845 LBFGS step = 0.000411381 Function value and RMS = -10089.8729770845 0.0007221934 after 1158 LBFGS steps Proposed step size: 0.0000593325 New energy: -10089.8729775287 LBFGS step = 0.000059333 Function value and RMS = -10089.8729775287 0.0005175115 after 1159 LBFGS steps Proposed step size: 0.0007276301 New energy: -10089.8729788018 LBFGS step = 0.000727630 Function value and RMS = -10089.8729788018 0.0003832645 after 1160 LBFGS steps Proposed step size: 0.0004885829 New energy: -10089.8729793048 LBFGS step = 0.000488583 Function value and RMS = -10089.8729793048 0.0005180501 after 1161 LBFGS steps Proposed step size: 0.0006781584 New energy: -10089.8729800740 LBFGS step = 0.000678158 Function value and RMS = -10089.8729800740 0.0004390951 after 1162 LBFGS steps Proposed step size: 0.0010631806 New energy: -10089.8729803246 LBFGS step = 0.001063181 Function value and RMS = -10089.8729803246 0.0012329256 after 1163 LBFGS steps Proposed step size: 0.0000408330 New energy: -10089.8729815716 LBFGS step = 0.000040833 Function value and RMS = -10089.8729815716 0.0004027313 after 1164 LBFGS steps Proposed step size: 0.0001139167 New energy: -10089.8729819125 LBFGS step = 0.000113917 Function value and RMS = -10089.8729819125 0.0003350767 after 1165 LBFGS steps Proposed step size: 0.0001988560 New energy: -10089.8729826277 LBFGS step = 0.000198856 Function value and RMS = -10089.8729826277 0.0004277955 after 1166 LBFGS steps Proposed step size: 0.0007192173 New energy: -10089.8729835441 LBFGS step = 0.000719217 Function value and RMS = -10089.8729835441 0.0007518859 after 1167 LBFGS steps Proposed step size: 0.0008903591 New energy: -10089.8729843870 LBFGS step = 0.000890359 Function value and RMS = -10089.8729843870 0.0004573639 after 1168 LBFGS steps Proposed step size: 0.0004657883 New energy: -10089.8729851004 LBFGS step = 0.000465788 Function value and RMS = -10089.8729851004 0.0003506850 after 1169 LBFGS steps Proposed step size: 0.0008362836 New energy: -10089.8729857951 LBFGS step = 0.000836284 Function value and RMS = -10089.8729857951 0.0005490939 after 1170 LBFGS steps Proposed step size: 0.0003751271 New energy: -10089.8729864666 LBFGS step = 0.000375127 Function value and RMS = -10089.8729864666 0.0005664168 after 1171 LBFGS steps Proposed step size: 0.0002699261 New energy: -10089.8729871120 LBFGS step = 0.000269926 Function value and RMS = -10089.8729871120 0.0004922325 after 1172 LBFGS steps Proposed step size: 0.0008267597 New energy: -10089.8729881337 LBFGS step = 0.000826760 Function value and RMS = -10089.8729881337 0.0008321079 after 1173 LBFGS steps Proposed step size: 0.0004533588 New energy: -10089.8729888760 LBFGS step = 0.000453359 Function value and RMS = -10089.8729888760 0.0005526757 after 1174 LBFGS steps Proposed step size: 0.0001427856 New energy: -10089.8729894198 LBFGS step = 0.000142786 Function value and RMS = -10089.8729894198 0.0004411137 after 1175 LBFGS steps Proposed step size: 0.0010981570 New energy: -10089.8729907498 LBFGS step = 0.001098157 Function value and RMS = -10089.8729907498 0.0005770068 after 1176 LBFGS steps Proposed step size: 0.0008756525 New energy: -10089.8729911856 LBFGS step = 0.000875653 Function value and RMS = -10089.8729911856 0.0009718943 after 1177 LBFGS steps Proposed step size: 0.0000483216 New energy: -10089.8729918357 LBFGS step = 0.000048322 Function value and RMS = -10089.8729918357 0.0005176728 after 1178 LBFGS steps Proposed step size: 0.0003259308 New energy: -10089.8729926525 LBFGS step = 0.000325931 Function value and RMS = -10089.8729926525 0.0003676533 after 1179 LBFGS steps Proposed step size: 0.0003719984 New energy: -10089.8729932467 LBFGS step = 0.000371998 Function value and RMS = -10089.8729932467 0.0004770963 after 1180 LBFGS steps Proposed step size: 0.0008524882 New energy: -10089.8729946017 LBFGS step = 0.000852488 Function value and RMS = -10089.8729946017 0.0005556077 after 1181 LBFGS steps Proposed step size: 0.0020339798 New energy: -10089.8729913160 LBFGS step = 0.002033980 Function value and RMS = -10089.8729913160 0.0028097295 after 1182 LBFGS steps Proposed step size: 0.0005793131 New energy: -10089.8729962446 LBFGS step = 0.000579313 Function value and RMS = -10089.8729962446 0.0004576837 after 1183 LBFGS steps Proposed step size: 0.0000527933 New energy: -10089.8729965938 LBFGS step = 0.000052793 Function value and RMS = -10089.8729965938 0.0003324699 after 1184 LBFGS steps Proposed step size: 0.0004850437 New energy: -10089.8729974013 LBFGS step = 0.000485044 Function value and RMS = -10089.8729974013 0.0004061156 after 1185 LBFGS steps Proposed step size: 0.0006816840 New energy: -10089.8729982479 LBFGS step = 0.000681684 Function value and RMS = -10089.8729982479 0.0007206359 after 1186 LBFGS steps Proposed step size: 0.0007016714 New energy: -10089.8729990935 LBFGS step = 0.000701671 Function value and RMS = -10089.8729990935 0.0004708625 after 1187 LBFGS steps Proposed step size: 0.0006644287 New energy: -10089.8730000034 LBFGS step = 0.000664429 Function value and RMS = -10089.8730000034 0.0004088594 after 1188 LBFGS steps Proposed step size: 0.0009226110 New energy: -10089.8730007727 LBFGS step = 0.000922611 Function value and RMS = -10089.8730007727 0.0008097180 after 1189 LBFGS steps Proposed step size: 0.0002413850 New energy: -10089.8730015680 LBFGS step = 0.000241385 Function value and RMS = -10089.8730015680 0.0004945243 after 1190 LBFGS steps Proposed step size: 0.0002034905 New energy: -10089.8730022516 LBFGS step = 0.000203490 Function value and RMS = -10089.8730022516 0.0004373453 after 1191 LBFGS steps Proposed step size: 0.0004503017 New energy: -10089.8730030349 LBFGS step = 0.000450302 Function value and RMS = -10089.8730030349 0.0004924931 after 1192 LBFGS steps Proposed step size: 0.0009257079 New energy: -10089.8730036430 LBFGS step = 0.000925708 Function value and RMS = -10089.8730036430 0.0009440080 after 1193 LBFGS steps Proposed step size: 0.0003023638 New energy: -10089.8730044803 LBFGS step = 0.000302364 Function value and RMS = -10089.8730044803 0.0004829384 after 1194 LBFGS steps Proposed step size: 0.0004178633 New energy: -10089.8730052356 LBFGS step = 0.000417863 Function value and RMS = -10089.8730052356 0.0004124687 after 1195 LBFGS steps Proposed step size: 0.0004979770 New energy: -10089.8730058949 LBFGS step = 0.000497977 Function value and RMS = -10089.8730058949 0.0004764893 after 1196 LBFGS steps Proposed step size: 0.0008593606 New energy: -10089.8730069017 LBFGS step = 0.000859361 Function value and RMS = -10089.8730069017 0.0007772694 after 1197 LBFGS steps Proposed step size: 0.0010455620 New energy: -10089.8730079914 LBFGS step = 0.001045562 Function value and RMS = -10089.8730079914 0.0005447299 after 1198 LBFGS steps Proposed step size: 0.0002721383 New energy: -10089.8730087932 LBFGS step = 0.000272138 Function value and RMS = -10089.8730087932 0.0004071020 after 1199 LBFGS steps Proposed step size: 0.0005636688 New energy: -10089.8730098745 LBFGS step = 0.000563669 Function value and RMS = -10089.8730098745 0.0006592041 after 1200 LBFGS steps Proposed step size: 0.0005568289 New energy: -10089.8730105320 LBFGS step = 0.000556829 Function value and RMS = -10089.8730105320 0.0007754858 after 1201 LBFGS steps Proposed step size: 0.0002882157 New energy: -10089.8730112500 LBFGS step = 0.000288216 Function value and RMS = -10089.8730112500 0.0005422384 after 1202 LBFGS steps Proposed step size: 0.0011485679 New energy: -10089.8730126424 LBFGS step = 0.001148568 Function value and RMS = -10089.8730126424 0.0005002617 after 1203 LBFGS steps Proposed step size: 0.0005657117 New energy: -10089.8730132962 LBFGS step = 0.000565712 Function value and RMS = -10089.8730132962 0.0006151767 after 1204 LBFGS steps Proposed step size: 0.0009507998 New energy: -10089.8730145954 LBFGS step = 0.000950800 Function value and RMS = -10089.8730145954 0.0006196875 after 1205 LBFGS steps Proposed step size: 0.0019142030 New energy: -10089.8730139583 LBFGS step = 0.001914203 Function value and RMS = -10089.8730139583 0.0022035483 after 1206 LBFGS steps Proposed step size: 0.0001936428 New energy: -10089.8730168110 LBFGS step = 0.000193643 Function value and RMS = -10089.8730168110 0.0005084050 after 1207 LBFGS steps Proposed step size: 0.0000871823 New energy: -10089.8730173875 LBFGS step = 0.000087182 Function value and RMS = -10089.8730173875 0.0003632128 after 1208 LBFGS steps Proposed step size: 0.0003769149 New energy: -10089.8730184631 LBFGS step = 0.000376915 Function value and RMS = -10089.8730184631 0.0004867604 after 1209 LBFGS steps Proposed step size: 0.0007700518 New energy: -10089.8730195435 LBFGS step = 0.000770052 Function value and RMS = -10089.8730195435 0.0005747190 after 1210 LBFGS steps Proposed step size: 0.0023188965 New energy: -10089.8730188422 LBFGS step = 0.002318896 Function value and RMS = -10089.8730188422 0.0020901409 after 1211 LBFGS steps Proposed step size: 0.0001418908 New energy: -10089.8730217898 LBFGS step = 0.000141891 Function value and RMS = -10089.8730217898 0.0004688875 after 1212 LBFGS steps Proposed step size: 0.0001693992 New energy: -10089.8730223039 LBFGS step = 0.000169399 Function value and RMS = -10089.8730223039 0.0003591917 after 1213 LBFGS steps Proposed step size: 0.0006391963 New energy: -10089.8730231244 LBFGS step = 0.000639196 Function value and RMS = -10089.8730231244 0.0004548330 after 1214 LBFGS steps Proposed step size: 0.0007674523 New energy: -10089.8730242988 LBFGS step = 0.000767452 Function value and RMS = -10089.8730242988 0.0006141577 after 1215 LBFGS steps Proposed step size: 0.0016308488 New energy: -10089.8730252879 LBFGS step = 0.001630849 Function value and RMS = -10089.8730252879 0.0008027794 after 1216 LBFGS steps Proposed step size: 0.0000878636 New energy: -10089.8730263039 LBFGS step = 0.000087864 Function value and RMS = -10089.8730263039 0.0004157319 after 1217 LBFGS steps Proposed step size: 0.0000766743 New energy: -10089.8730268888 LBFGS step = 0.000076674 Function value and RMS = -10089.8730268888 0.0004468284 after 1218 LBFGS steps Proposed step size: 0.0004164832 New energy: -10089.8730275249 LBFGS step = 0.000416483 Function value and RMS = -10089.8730275249 0.0005700734 after 1219 LBFGS steps Proposed step size: 0.0010598604 New energy: -10089.8730284963 LBFGS step = 0.001059860 Function value and RMS = -10089.8730284963 0.0006726845 after 1220 LBFGS steps Proposed step size: 0.0006066396 New energy: -10089.8730293810 LBFGS step = 0.000606640 Function value and RMS = -10089.8730293810 0.0004297031 after 1221 LBFGS steps Proposed step size: 0.0008361561 New energy: -10089.8730303356 LBFGS step = 0.000836156 Function value and RMS = -10089.8730303356 0.0004902053 after 1222 LBFGS steps Proposed step size: 0.0006390896 New energy: -10089.8730310416 LBFGS step = 0.000639090 Function value and RMS = -10089.8730310416 0.0006057525 after 1223 LBFGS steps Proposed step size: 0.0009722647 New energy: -10089.8730321499 LBFGS step = 0.000972265 Function value and RMS = -10089.8730321499 0.0005630650 after 1224 LBFGS steps Proposed step size: 0.0006238063 New energy: -10089.8730329378 LBFGS step = 0.000623806 Function value and RMS = -10089.8730329378 0.0006797522 after 1225 LBFGS steps Proposed step size: 0.0000571483 New energy: -10089.8730336437 LBFGS step = 0.000057148 Function value and RMS = -10089.8730336437 0.0004535451 after 1226 LBFGS steps Proposed step size: 0.0002455704 New energy: -10089.8730344251 LBFGS step = 0.000245570 Function value and RMS = -10089.8730344251 0.0004456325 after 1227 LBFGS steps Proposed step size: 0.0007950750 New energy: -10089.8730352884 LBFGS step = 0.000795075 Function value and RMS = -10089.8730352884 0.0006867360 after 1228 LBFGS steps Proposed step size: 0.0011436758 New energy: -10089.8730362412 LBFGS step = 0.001143676 Function value and RMS = -10089.8730362412 0.0005651131 after 1229 LBFGS steps Proposed step size: 0.0006714312 New energy: -10089.8730370365 LBFGS step = 0.000671431 Function value and RMS = -10089.8730370365 0.0004216322 after 1230 LBFGS steps Proposed step size: 0.0010771072 New energy: -10089.8730379874 LBFGS step = 0.001077107 Function value and RMS = -10089.8730379874 0.0005802929 after 1231 LBFGS steps Proposed step size: 0.0006522191 New energy: -10089.8730387790 LBFGS step = 0.000652219 Function value and RMS = -10089.8730387790 0.0006764034 after 1232 LBFGS steps Proposed step size: 0.0004367091 New energy: -10089.8730397345 LBFGS step = 0.000436709 Function value and RMS = -10089.8730397345 0.0005600465 after 1233 LBFGS steps Proposed step size: 0.0012155989 New energy: -10089.8730406845 LBFGS step = 0.001215599 Function value and RMS = -10089.8730406845 0.0011275958 after 1234 LBFGS steps Proposed step size: 0.0001798090 New energy: -10089.8730417956 LBFGS step = 0.000179809 Function value and RMS = -10089.8730417956 0.0004916208 after 1235 LBFGS steps Proposed step size: 0.0000801514 New energy: -10089.8730421895 LBFGS step = 0.000080151 Function value and RMS = -10089.8730421895 0.0004181730 after 1236 LBFGS steps Proposed step size: 0.0009819702 New energy: -10089.8730434617 LBFGS step = 0.000981970 Function value and RMS = -10089.8730434617 0.0005665593 after 1237 LBFGS steps Proposed step size: 0.0013189718 New energy: -10089.8730438007 LBFGS step = 0.001318972 Function value and RMS = -10089.8730438007 0.0011853445 after 1238 LBFGS steps Proposed step size: 0.0000416443 New energy: -10089.8730447507 LBFGS step = 0.000041644 Function value and RMS = -10089.8730447507 0.0005132457 after 1239 LBFGS steps Proposed step size: 0.0003520475 New energy: -10089.8730453895 LBFGS step = 0.000352048 Function value and RMS = -10089.8730453895 0.0003728853 after 1240 LBFGS steps Proposed step size: 0.0006674517 New energy: -10089.8730463115 LBFGS step = 0.000667452 Function value and RMS = -10089.8730463115 0.0005079857 after 1241 LBFGS steps Proposed step size: 0.0008098938 New energy: -10089.8730475036 LBFGS step = 0.000809894 Function value and RMS = -10089.8730475036 0.0005113293 after 1242 LBFGS steps Proposed step size: 0.0021925755 New energy: -10089.8730458384 LBFGS step = 0.002192575 Function value and RMS = -10089.8730458384 0.0023345197 after 1243 LBFGS steps Proposed step size: 0.0006166007 New energy: -10089.8730491577 LBFGS step = 0.000616601 Function value and RMS = -10089.8730491577 0.0004180590 after 1244 LBFGS steps Proposed step size: 0.0000263621 New energy: -10089.8730495451 LBFGS step = 0.000026362 Function value and RMS = -10089.8730495451 0.0003129226 after 1245 LBFGS steps Proposed step size: 0.0005360670 New energy: -10089.8730503730 LBFGS step = 0.000536067 Function value and RMS = -10089.8730503730 0.0004208812 after 1246 LBFGS steps Proposed step size: 0.0007666228 New energy: -10089.8730513509 LBFGS step = 0.000766623 Function value and RMS = -10089.8730513509 0.0006215430 after 1247 LBFGS steps Proposed step size: 0.0017858514 New energy: -10089.8730524741 LBFGS step = 0.001785851 Function value and RMS = -10089.8730524741 0.0006659300 after 1248 LBFGS steps Proposed step size: 0.0003323901 New energy: -10089.8730535284 LBFGS step = 0.000332390 Function value and RMS = -10089.8730535284 0.0004000739 after 1249 LBFGS steps Proposed step size: 0.0003653206 New energy: -10089.8730543461 LBFGS step = 0.000365321 Function value and RMS = -10089.8730543461 0.0004823417 after 1250 LBFGS steps Proposed step size: 0.0006057447 New energy: -10089.8730551647 LBFGS step = 0.000605745 Function value and RMS = -10089.8730551647 0.0006763923 after 1251 LBFGS steps Proposed step size: 0.0009327504 New energy: -10089.8730560960 LBFGS step = 0.000932750 Function value and RMS = -10089.8730560960 0.0005398874 after 1252 LBFGS steps Proposed step size: 0.0005595453 New energy: -10089.8730568672 LBFGS step = 0.000559545 Function value and RMS = -10089.8730568672 0.0004103001 after 1253 LBFGS steps Proposed step size: 0.0007861925 New energy: -10089.8730577920 LBFGS step = 0.000786192 Function value and RMS = -10089.8730577920 0.0005129352 after 1254 LBFGS steps Proposed step size: 0.0005540512 New energy: -10089.8730584159 LBFGS step = 0.000554051 Function value and RMS = -10089.8730584159 0.0006245862 after 1255 LBFGS steps Proposed step size: 0.0005698156 New energy: -10089.8730592951 LBFGS step = 0.000569816 Function value and RMS = -10089.8730592951 0.0004985172 after 1256 LBFGS steps Proposed step size: 0.0010832428 New energy: -10089.8730601789 LBFGS step = 0.001083243 Function value and RMS = -10089.8730601789 0.0008147883 after 1257 LBFGS steps Proposed step size: 0.0002565750 New energy: -10089.8730609482 LBFGS step = 0.000256575 Function value and RMS = -10089.8730609482 0.0004781784 after 1258 LBFGS steps Proposed step size: 0.0001838673 New energy: -10089.8730615294 LBFGS step = 0.000183867 Function value and RMS = -10089.8730615294 0.0004726706 after 1259 LBFGS steps Proposed step size: 0.0008011656 New energy: -10089.8730626777 LBFGS step = 0.000801166 Function value and RMS = -10089.8730626777 0.0005811150 after 1260 LBFGS steps Proposed step size: 0.0011511804 New energy: -10089.8730628286 LBFGS step = 0.001151180 Function value and RMS = -10089.8730628286 0.0013439129 after 1261 LBFGS steps Proposed step size: 0.0000661301 New energy: -10089.8730639741 LBFGS step = 0.000066130 Function value and RMS = -10089.8730639741 0.0005121023 after 1262 LBFGS steps Proposed step size: 0.0002766834 New energy: -10089.8730645729 LBFGS step = 0.000276683 Function value and RMS = -10089.8730645729 0.0003542486 after 1263 LBFGS steps Proposed step size: 0.0006379259 New energy: -10089.8730652826 LBFGS step = 0.000637926 Function value and RMS = -10089.8730652826 0.0005014906 after 1264 LBFGS steps Proposed step size: 0.0008000005 New energy: -10089.8730663229 LBFGS step = 0.000800000 Function value and RMS = -10089.8730663229 0.0005560768 after 1265 LBFGS steps Proposed step size: 0.0019208262 New energy: -10089.8730667941 LBFGS step = 0.001920826 Function value and RMS = -10089.8730667941 0.0017403588 after 1266 LBFGS steps Proposed step size: 0.0004120630 New energy: -10089.8730688728 LBFGS step = 0.000412063 Function value and RMS = -10089.8730688728 0.0005294598 after 1267 LBFGS steps Proposed step size: 0.0001267142 New energy: -10089.8730695350 LBFGS step = 0.000126714 Function value and RMS = -10089.8730695350 0.0003660773 after 1268 LBFGS steps Proposed step size: 0.0005111444 New energy: -10089.8730704244 LBFGS step = 0.000511144 Function value and RMS = -10089.8730704244 0.0004801607 after 1269 LBFGS steps Proposed step size: 0.0008756753 New energy: -10089.8730717227 LBFGS step = 0.000875675 Function value and RMS = -10089.8730717227 0.0005830454 after 1270 LBFGS steps Proposed step size: 0.0025869767 New energy: -10089.8730712561 LBFGS step = 0.002586977 Function value and RMS = -10089.8730712561 0.0019079921 after 1271 LBFGS steps Proposed step size: 0.0004851914 New energy: -10089.8730738973 LBFGS step = 0.000485191 Function value and RMS = -10089.8730738973 0.0004115124 after 1272 LBFGS steps Proposed step size: 0.0000251400 New energy: -10089.8730742512 LBFGS step = 0.000025140 Function value and RMS = -10089.8730742512 0.0003668950 after 1273 LBFGS steps Proposed step size: 0.0005516178 New energy: -10089.8730753642 LBFGS step = 0.000551618 Function value and RMS = -10089.8730753642 0.0004894792 after 1274 LBFGS steps Proposed step size: 0.0010589140 New energy: -10089.8730763346 LBFGS step = 0.001058914 Function value and RMS = -10089.8730763346 0.0010651935 after 1275 LBFGS steps Proposed step size: 0.0009251846 New energy: -10089.8730774447 LBFGS step = 0.000925185 Function value and RMS = -10089.8730774447 0.0005331583 after 1276 LBFGS steps Proposed step size: 0.0006526721 New energy: -10089.8730782913 LBFGS step = 0.000652672 Function value and RMS = -10089.8730782913 0.0004042528 after 1277 LBFGS steps Proposed step size: 0.0007486762 New energy: -10089.8730791342 LBFGS step = 0.000748676 Function value and RMS = -10089.8730791342 0.0005220592 after 1278 LBFGS steps Proposed step size: 0.0010917225 New energy: -10089.8730799872 LBFGS step = 0.001091723 Function value and RMS = -10089.8730799872 0.0008624843 after 1279 LBFGS steps Proposed step size: 0.0004626464 New energy: -10089.8730809214 LBFGS step = 0.000462646 Function value and RMS = -10089.8730809214 0.0005447924 after 1280 LBFGS steps Proposed step size: 0.0005131058 New energy: -10089.8730820697 LBFGS step = 0.000513106 Function value and RMS = -10089.8730820697 0.0004329315 after 1281 LBFGS steps Proposed step size: 0.0005244475 New energy: -10089.8730827020 LBFGS step = 0.000524447 Function value and RMS = -10089.8730827020 0.0005715930 after 1282 LBFGS steps Proposed step size: 0.0008507212 New energy: -10089.8730836064 LBFGS step = 0.000850721 Function value and RMS = -10089.8730836064 0.0005399415 after 1283 LBFGS steps Proposed step size: 0.0008071698 New energy: -10089.8730844483 LBFGS step = 0.000807170 Function value and RMS = -10089.8730844483 0.0005000542 after 1284 LBFGS steps Proposed step size: 0.0011638491 New energy: -10089.8730853824 LBFGS step = 0.001163849 Function value and RMS = -10089.8730853824 0.0006429346 after 1285 LBFGS steps Proposed step size: 0.0002801238 New energy: -10089.8730861880 LBFGS step = 0.000280124 Function value and RMS = -10089.8730861880 0.0004780004 after 1286 LBFGS steps Proposed step size: 0.0003222579 New energy: -10089.8730869787 LBFGS step = 0.000322258 Function value and RMS = -10089.8730869787 0.0005365406 after 1287 LBFGS steps Proposed step size: 0.0008421145 New energy: -10089.8730880758 LBFGS step = 0.000842114 Function value and RMS = -10089.8730880758 0.0007681784 after 1288 LBFGS steps Proposed step size: 0.0012669682 New energy: -10089.8730891682 LBFGS step = 0.001266968 Function value and RMS = -10089.8730891682 0.0007755590 after 1289 LBFGS steps Proposed step size: 0.0004429583 New energy: -10089.8730901219 LBFGS step = 0.000442958 Function value and RMS = -10089.8730901219 0.0004882363 after 1290 LBFGS steps Proposed step size: 0.0009379403 New energy: -10089.8730912553 LBFGS step = 0.000937940 Function value and RMS = -10089.8730912553 0.0005485878 after 1291 LBFGS steps Proposed step size: 0.0008055880 New energy: -10089.8730922127 LBFGS step = 0.000805588 Function value and RMS = -10089.8730922127 0.0007007655 after 1292 LBFGS steps Proposed step size: 0.0013701752 New energy: -10089.8730935296 LBFGS step = 0.001370175 Function value and RMS = -10089.8730935296 0.0005629873 after 1293 LBFGS steps Proposed step size: 0.0010258441 New energy: -10089.8730947198 LBFGS step = 0.001025844 Function value and RMS = -10089.8730947198 0.0007125074 after 1294 LBFGS steps Proposed step size: 0.0008124171 New energy: -10089.8730958691 LBFGS step = 0.000812417 Function value and RMS = -10089.8730958691 0.0005372066 after 1295 LBFGS steps Proposed step size: 0.0003490289 New energy: -10089.8730967902 LBFGS step = 0.000349029 Function value and RMS = -10089.8730967902 0.0005283408 after 1296 LBFGS steps Proposed step size: 0.0009648283 New energy: -10089.8730978677 LBFGS step = 0.000964828 Function value and RMS = -10089.8730978677 0.0008201039 after 1297 LBFGS steps Proposed step size: 0.0008130603 New energy: -10089.8730990682 LBFGS step = 0.000813060 Function value and RMS = -10089.8730990682 0.0005458929 after 1298 LBFGS steps Proposed step size: 0.0007416781 New energy: -10089.8730999930 LBFGS step = 0.000741678 Function value and RMS = -10089.8730999930 0.0005229505 after 1299 LBFGS steps Proposed step size: 0.0018330298 New energy: -10089.8731015101 LBFGS step = 0.001833030 Function value and RMS = -10089.8731015101 0.0008761634 after 1300 LBFGS steps Proposed step size: 0.0013421910 New energy: -10089.8731023837 LBFGS step = 0.001342191 Function value and RMS = -10089.8731023837 0.0009131487 after 1301 LBFGS steps Proposed step size: 0.0001478179 New energy: -10089.8731033932 LBFGS step = 0.000147818 Function value and RMS = -10089.8731033932 0.0004904632 after 1302 LBFGS steps Proposed step size: 0.0001691772 New energy: -10089.8731043991 LBFGS step = 0.000169177 Function value and RMS = -10089.8731043991 0.0004495010 after 1303 LBFGS steps Proposed step size: 0.0005492651 New energy: -10089.8731051404 LBFGS step = 0.000549265 Function value and RMS = -10089.8731051404 0.0005499461 after 1304 LBFGS steps Proposed step size: 0.0016775498 New energy: -10089.8731057290 LBFGS step = 0.001677550 Function value and RMS = -10089.8731057290 0.0014443167 after 1305 LBFGS steps Proposed step size: 0.0005773968 New energy: -10089.8731073551 LBFGS step = 0.000577397 Function value and RMS = -10089.8731073551 0.0004704798 after 1306 LBFGS steps Proposed step size: 0.0003180681 New energy: -10089.8731079046 LBFGS step = 0.000318068 Function value and RMS = -10089.8731079046 0.0003912536 after 1307 LBFGS steps Proposed step size: 0.0006902757 New energy: -10089.8731088005 LBFGS step = 0.000690276 Function value and RMS = -10089.8731088005 0.0004911844 after 1308 LBFGS steps Proposed step size: 0.0010693974 New energy: -10089.8731097365 LBFGS step = 0.001069397 Function value and RMS = -10089.8731097365 0.0008684446 after 1309 LBFGS steps Proposed step size: 0.0009424764 New energy: -10089.8731110347 LBFGS step = 0.000942476 Function value and RMS = -10089.8731110347 0.0005274781 after 1310 LBFGS steps Proposed step size: 0.0005838734 New energy: -10089.8731120313 LBFGS step = 0.000583873 Function value and RMS = -10089.8731120313 0.0004477975 after 1311 LBFGS steps Proposed step size: 0.0010037735 New energy: -10089.8731132234 LBFGS step = 0.001003773 Function value and RMS = -10089.8731132234 0.0008330253 after 1312 LBFGS steps Proposed step size: 0.0007639611 New energy: -10089.8731144108 LBFGS step = 0.000763961 Function value and RMS = -10089.8731144108 0.0007029249 after 1313 LBFGS steps Proposed step size: 0.0006122783 New energy: -10089.8731153663 LBFGS step = 0.000612278 Function value and RMS = -10089.8731153663 0.0005800466 after 1314 LBFGS steps Proposed step size: 0.0019118129 New energy: -10089.8731171051 LBFGS step = 0.001911813 Function value and RMS = -10089.8731171051 0.0009219398 after 1315 LBFGS steps Proposed step size: 0.0011082426 New energy: -10089.8731181463 LBFGS step = 0.001108243 Function value and RMS = -10089.8731181463 0.0007986971 after 1316 LBFGS steps Proposed step size: 0.0002189658 New energy: -10089.8731189463 LBFGS step = 0.000218966 Function value and RMS = -10089.8731189463 0.0005944750 after 1317 LBFGS steps Proposed step size: 0.0015291972 New energy: -10089.8731210288 LBFGS step = 0.001529197 Function value and RMS = -10089.8731210288 0.0005991825 after 1318 LBFGS steps Proposed step size: 0.0011326085 New energy: -10089.8731218455 LBFGS step = 0.001132608 Function value and RMS = -10089.8731218455 0.0009658958 after 1319 LBFGS steps Proposed step size: 0.0005019141 New energy: -10089.8731227648 LBFGS step = 0.000501914 Function value and RMS = -10089.8731227648 0.0006721788 after 1320 LBFGS steps Proposed step size: 0.0017827058 New energy: -10089.8731247829 LBFGS step = 0.001782706 Function value and RMS = -10089.8731247829 0.0005379554 after 1321 LBFGS steps Proposed step size: 0.0010088980 New energy: -10089.8731259247 LBFGS step = 0.001008898 Function value and RMS = -10089.8731259247 0.0006768545 after 1322 LBFGS steps Proposed step size: 0.0025899908 New energy: -10089.8731280910 LBFGS step = 0.002589991 Function value and RMS = -10089.8731280910 0.0007415202 after 1323 LBFGS steps Proposed step size: 0.0019903890 New energy: -10089.8731297590 LBFGS step = 0.001990389 Function value and RMS = -10089.8731297590 0.0012564441 after 1324 LBFGS steps Proposed step size: 0.0006877499 New energy: -10089.8731316403 LBFGS step = 0.000687750 Function value and RMS = -10089.8731316403 0.0006986323 after 1325 LBFGS steps Proposed step size: 0.0006727159 New energy: -10089.8731331751 LBFGS step = 0.000672716 Function value and RMS = -10089.8731331751 0.0005417441 after 1326 LBFGS steps Proposed step size: 0.0009371940 New energy: -10089.8731343057 LBFGS step = 0.000937194 Function value and RMS = -10089.8731343057 0.0006415022 after 1327 LBFGS steps Proposed step size: 0.0027404604 New energy: -10089.8731359569 LBFGS step = 0.002740460 Function value and RMS = -10089.8731359569 0.0009985447 after 1328 LBFGS steps Proposed step size: 0.0011093883 New energy: -10089.8731375225 LBFGS step = 0.001109388 Function value and RMS = -10089.8731375225 0.0006321361 after 1329 LBFGS steps Proposed step size: 0.0006781206 New energy: -10089.8731386419 LBFGS step = 0.000678121 Function value and RMS = -10089.8731386419 0.0005907677 after 1330 LBFGS steps Proposed step size: 0.0013459466 New energy: -10089.8731402094 LBFGS step = 0.001345947 Function value and RMS = -10089.8731402094 0.0007247867 after 1331 LBFGS steps Proposed step size: 0.0021129467 New energy: -10089.8731413959 LBFGS step = 0.002112947 Function value and RMS = -10089.8731413959 0.0011506830 after 1332 LBFGS steps Proposed step size: 0.0004162136 New energy: -10089.8731426634 LBFGS step = 0.000416214 Function value and RMS = -10089.8731426634 0.0005666403 after 1333 LBFGS steps Proposed step size: 0.0006391301 New energy: -10089.8731437521 LBFGS step = 0.000639130 Function value and RMS = -10089.8731437521 0.0005052576 after 1334 LBFGS steps Proposed step size: 0.0008854940 New energy: -10089.8731447430 LBFGS step = 0.000885494 Function value and RMS = -10089.8731447430 0.0005932808 after 1335 LBFGS steps Proposed step size: 0.0023940039 New energy: -10089.8731459975 LBFGS step = 0.002394004 Function value and RMS = -10089.8731459975 0.0014020622 after 1336 LBFGS steps Proposed step size: 0.0012014091 New energy: -10089.8731478024 LBFGS step = 0.001201409 Function value and RMS = -10089.8731478024 0.0005589920 after 1337 LBFGS steps Proposed step size: 0.0003360434 New energy: -10089.8731484748 LBFGS step = 0.000336043 Function value and RMS = -10089.8731484748 0.0004352772 after 1338 LBFGS steps Proposed step size: 0.0007799909 New energy: -10089.8731496055 LBFGS step = 0.000779991 Function value and RMS = -10089.8731496055 0.0005687060 after 1339 LBFGS steps Proposed step size: 0.0014169640 New energy: -10089.8731505675 LBFGS step = 0.001416964 Function value and RMS = -10089.8731505675 0.0010676721 after 1340 LBFGS steps Proposed step size: 0.0008449771 New energy: -10089.8731518080 LBFGS step = 0.000844977 Function value and RMS = -10089.8731518080 0.0006438692 after 1341 LBFGS steps Proposed step size: 0.0013571820 New energy: -10089.8731532609 LBFGS step = 0.001357182 Function value and RMS = -10089.8731532609 0.0004813803 after 1342 LBFGS steps Proposed step size: 0.0010354483 New energy: -10089.8731543077 LBFGS step = 0.001035448 Function value and RMS = -10089.8731543077 0.0005812802 after 1343 LBFGS steps Proposed step size: 0.0021295214 New energy: -10089.8731553685 LBFGS step = 0.002129521 Function value and RMS = -10089.8731553685 0.0010296055 after 1344 LBFGS steps Proposed step size: 0.0006646673 New energy: -10089.8731566612 LBFGS step = 0.000664667 Function value and RMS = -10089.8731566612 0.0005405217 after 1345 LBFGS steps Proposed step size: 0.0003382683 New energy: -10089.8731575953 LBFGS step = 0.000338268 Function value and RMS = -10089.8731575953 0.0005154559 after 1346 LBFGS steps Proposed step size: 0.0007974986 New energy: -10089.8731588274 LBFGS step = 0.000797499 Function value and RMS = -10089.8731588274 0.0006417169 after 1347 LBFGS steps Proposed step size: 0.0020062739 New energy: -10089.8731598891 LBFGS step = 0.002006274 Function value and RMS = -10089.8731598891 0.0013272063 after 1348 LBFGS steps Proposed step size: 0.0008524733 New energy: -10089.8731614584 LBFGS step = 0.000852473 Function value and RMS = -10089.8731614584 0.0006315923 after 1349 LBFGS steps Proposed step size: 0.0009910059 New energy: -10089.8731625983 LBFGS step = 0.000991006 Function value and RMS = -10089.8731625983 0.0004867317 after 1350 LBFGS steps Proposed step size: 0.0010073837 New energy: -10089.8731635064 LBFGS step = 0.001007384 Function value and RMS = -10089.8731635064 0.0005812424 after 1351 LBFGS steps Proposed step size: 0.0017399540 New energy: -10089.8731650179 LBFGS step = 0.001739954 Function value and RMS = -10089.8731650179 0.0009211868 after 1352 LBFGS steps Proposed step size: 0.0020282274 New energy: -10089.8731665825 LBFGS step = 0.002028227 Function value and RMS = -10089.8731665825 0.0006945030 after 1353 LBFGS steps Proposed step size: 0.0003340119 New energy: -10089.8731676908 LBFGS step = 0.000334012 Function value and RMS = -10089.8731676908 0.0004886544 after 1354 LBFGS steps Proposed step size: 0.0004884624 New energy: -10089.8731690655 LBFGS step = 0.000488462 Function value and RMS = -10089.8731690655 0.0006616507 after 1355 LBFGS steps Proposed step size: 0.0007989110 New energy: -10089.8731700322 LBFGS step = 0.000798911 Function value and RMS = -10089.8731700322 0.0007853875 after 1356 LBFGS steps Proposed step size: 0.0010778763 New energy: -10089.8731712587 LBFGS step = 0.001077876 Function value and RMS = -10089.8731712587 0.0006529089 after 1357 LBFGS steps Proposed step size: 0.0027484366 New energy: -10089.8731728392 LBFGS step = 0.002748437 Function value and RMS = -10089.8731728392 0.0011633906 after 1358 LBFGS steps Proposed step size: 0.0008740072 New energy: -10089.8731740396 LBFGS step = 0.000874007 Function value and RMS = -10089.8731740396 0.0006220466 after 1359 LBFGS steps Proposed step size: 0.0000406759 New energy: -10089.8731748136 LBFGS step = 0.000040676 Function value and RMS = -10089.8731748136 0.0005173088 after 1360 LBFGS steps Proposed step size: 0.0008659347 New energy: -10089.8731763931 LBFGS step = 0.000865935 Function value and RMS = -10089.8731763931 0.0006978856 after 1361 LBFGS steps Proposed step size: 0.0014366579 New energy: -10089.8731770292 LBFGS step = 0.001436658 Function value and RMS = -10089.8731770292 0.0011233258 after 1362 LBFGS steps Proposed step size: 0.0001650408 New energy: -10089.8731779922 LBFGS step = 0.000165041 Function value and RMS = -10089.8731779922 0.0006004041 after 1363 LBFGS steps Proposed step size: 0.0008815952 New energy: -10089.8731791284 LBFGS step = 0.000881595 Function value and RMS = -10089.8731791284 0.0004516947 after 1364 LBFGS steps Proposed step size: 0.0011751741 New energy: -10089.8731802404 LBFGS step = 0.001175174 Function value and RMS = -10089.8731802404 0.0006136215 after 1365 LBFGS steps Proposed step size: 0.0017519312 New energy: -10089.8731820723 LBFGS step = 0.001751931 Function value and RMS = -10089.8731820723 0.0006716194 after 1366 LBFGS steps Proposed step size: 0.0041103895 New energy: -10089.8731762273 LBFGS step = 0.004110389 Function value and RMS = -10089.8731762273 0.0038242194 after 1367 LBFGS steps Proposed step size: 0.0011357838 New energy: -10089.8731848439 LBFGS step = 0.001135784 Function value and RMS = -10089.8731848439 0.0005927241 after 1368 LBFGS steps Proposed step size: 0.0000385032 New energy: -10089.8731855275 LBFGS step = 0.000038503 Function value and RMS = -10089.8731855275 0.0004377620 after 1369 LBFGS steps Proposed step size: 0.0009235351 New energy: -10089.8731873045 LBFGS step = 0.000923535 Function value and RMS = -10089.8731873045 0.0005406816 after 1370 LBFGS steps Proposed step size: 0.0014695077 New energy: -10089.8731888644 LBFGS step = 0.001469508 Function value and RMS = -10089.8731888644 0.0007605255 after 1371 LBFGS steps Proposed step size: 0.0029687577 New energy: -10089.8731906042 LBFGS step = 0.002968758 Function value and RMS = -10089.8731906042 0.0009107029 after 1372 LBFGS steps Proposed step size: 0.0004368690 New energy: -10089.8731919713 LBFGS step = 0.000436869 Function value and RMS = -10089.8731919713 0.0006232047 after 1373 LBFGS steps Proposed step size: 0.0003437091 New energy: -10089.8731929511 LBFGS step = 0.000343709 Function value and RMS = -10089.8731929511 0.0005876875 after 1374 LBFGS steps Proposed step size: 0.0009129858 New energy: -10089.8731943974 LBFGS step = 0.000912986 Function value and RMS = -10089.8731943974 0.0006166920 after 1375 LBFGS steps Proposed step size: 0.0024905763 New energy: -10089.8731947038 LBFGS step = 0.002490576 Function value and RMS = -10089.8731947038 0.0017678333 after 1376 LBFGS steps Proposed step size: 0.0001204140 New energy: -10089.8731968747 LBFGS step = 0.000120414 Function value and RMS = -10089.8731968747 0.0005868513 after 1377 LBFGS steps Proposed step size: 0.0004042554 New energy: -10089.8731976505 LBFGS step = 0.000404255 Function value and RMS = -10089.8731976505 0.0004336679 after 1378 LBFGS steps Proposed step size: 0.0011129044 New energy: -10089.8731987635 LBFGS step = 0.001112904 Function value and RMS = -10089.8731987635 0.0005858530 after 1379 LBFGS steps Proposed step size: 0.0016974380 New energy: -10089.8732004808 LBFGS step = 0.001697438 Function value and RMS = -10089.8732004808 0.0007926864 after 1380 LBFGS steps Proposed step size: 0.0032155862 New energy: -10089.8732016422 LBFGS step = 0.003215586 Function value and RMS = -10089.8732016422 0.0012734005 after 1381 LBFGS steps Proposed step size: 0.0002631865 New energy: -10089.8732034648 LBFGS step = 0.000263186 Function value and RMS = -10089.8732034648 0.0005310696 after 1382 LBFGS steps Proposed step size: 0.0000897538 New energy: -10089.8732044520 LBFGS step = 0.000089754 Function value and RMS = -10089.8732044520 0.0005558447 after 1383 LBFGS steps Proposed step size: 0.0007048133 New energy: -10089.8732057363 LBFGS step = 0.000704813 Function value and RMS = -10089.8732057363 0.0006725297 after 1384 LBFGS steps Proposed step size: 0.0021077405 New energy: -10089.8732066574 LBFGS step = 0.002107741 Function value and RMS = -10089.8732066574 0.0016284422 after 1385 LBFGS steps Proposed step size: 0.0009911075 New energy: -10089.8732086467 LBFGS step = 0.000991107 Function value and RMS = -10089.8732086467 0.0006150196 after 1386 LBFGS steps Proposed step size: 0.0009531530 New energy: -10089.8732095538 LBFGS step = 0.000953153 Function value and RMS = -10089.8732095538 0.0004644431 after 1387 LBFGS steps Proposed step size: 0.0013467193 New energy: -10089.8732106723 LBFGS step = 0.001346719 Function value and RMS = -10089.8732106723 0.0005988100 after 1388 LBFGS steps Proposed step size: 0.0015715493 New energy: -10089.8732121345 LBFGS step = 0.001571549 Function value and RMS = -10089.8732121345 0.0006775067 after 1389 LBFGS steps Proposed step size: 0.0036088094 New energy: -10089.8732114863 LBFGS step = 0.003608809 Function value and RMS = -10089.8732114863 0.0022312348 after 1390 LBFGS steps Proposed step size: 0.0008837120 New energy: -10089.8732147748 LBFGS step = 0.000883712 Function value and RMS = -10089.8732147748 0.0005488004 after 1391 LBFGS steps Proposed step size: 0.0002677097 New energy: -10089.8732156008 LBFGS step = 0.000267710 Function value and RMS = -10089.8732156008 0.0004594683 after 1392 LBFGS steps Proposed step size: 0.0004121861 New energy: -10089.8732171357 LBFGS step = 0.000412186 Function value and RMS = -10089.8732171357 0.0006534879 after 1393 LBFGS steps Proposed step size: 0.0014985541 New energy: -10089.8732189387 LBFGS step = 0.001498554 Function value and RMS = -10089.8732189387 0.0008278731 after 1394 LBFGS steps Proposed step size: 0.0037822087 New energy: -10089.8732198337 LBFGS step = 0.003782209 Function value and RMS = -10089.8732198337 0.0014935791 after 1395 LBFGS steps Proposed step size: 0.0001058803 New energy: -10089.8732219012 LBFGS step = 0.000105880 Function value and RMS = -10089.8732219012 0.0004886870 after 1396 LBFGS steps Proposed step size: 0.0004170596 New energy: -10089.8732226230 LBFGS step = 0.000417060 Function value and RMS = -10089.8732226230 0.0005038875 after 1397 LBFGS steps Proposed step size: 0.0010442359 New energy: -10089.8732239204 LBFGS step = 0.001044236 Function value and RMS = -10089.8732239204 0.0006752134 after 1398 LBFGS steps Proposed step size: 0.0019262066 New energy: -10089.8732256796 LBFGS step = 0.001926207 Function value and RMS = -10089.8732256796 0.0012019986 after 1399 LBFGS steps Proposed step size: 0.0018819810 New energy: -10089.8732275516 LBFGS step = 0.001881981 Function value and RMS = -10089.8732275516 0.0006792336 after 1400 LBFGS steps Proposed step size: 0.0005626207 New energy: -10089.8732288461 LBFGS step = 0.000562621 Function value and RMS = -10089.8732288461 0.0005170821 after 1401 LBFGS steps Proposed step size: 0.0009740044 New energy: -10089.8732304489 LBFGS step = 0.000974004 Function value and RMS = -10089.8732304489 0.0008814543 after 1402 LBFGS steps Proposed step size: 0.0009802832 New energy: -10089.8732316857 LBFGS step = 0.000980283 Function value and RMS = -10089.8732316857 0.0008873786 after 1403 LBFGS steps Proposed step size: 0.0009284372 New energy: -10089.8732330436 LBFGS step = 0.000928437 Function value and RMS = -10089.8732330436 0.0007115936 after 1404 LBFGS steps Proposed step size: 0.0029497720 New energy: -10089.8732353654 LBFGS step = 0.002949772 Function value and RMS = -10089.8732353654 0.0010241945 after 1405 LBFGS steps Proposed step size: 0.0016798952 New energy: -10089.8732364411 LBFGS step = 0.001679895 Function value and RMS = -10089.8732364411 0.0012025524 after 1406 LBFGS steps Proposed step size: 0.0002967183 New energy: -10089.8732375233 LBFGS step = 0.000296718 Function value and RMS = -10089.8732375233 0.0006676267 after 1407 LBFGS steps Proposed step size: 0.0002717209 New energy: -10089.8732390478 LBFGS step = 0.000271721 Function value and RMS = -10089.8732390478 0.0004801591 after 1408 LBFGS steps Proposed step size: 0.0008666206 New energy: -10089.8732401840 LBFGS step = 0.000866621 Function value and RMS = -10089.8732401840 0.0006304312 after 1409 LBFGS steps Proposed step size: 0.0017141233 New energy: -10089.8732423056 LBFGS step = 0.001714123 Function value and RMS = -10089.8732423056 0.0006965740 after 1410 LBFGS steps Proposed step size: 0.0044983409 New energy: -10089.8732358944 LBFGS step = 0.004498341 Function value and RMS = -10089.8732358944 0.0039395672 after 1411 LBFGS steps Proposed step size: 0.0012055669 New energy: -10089.8732452439 LBFGS step = 0.001205567 Function value and RMS = -10089.8732452439 0.0005730077 after 1412 LBFGS steps Proposed step size: 0.0001564545 New energy: -10089.8732458819 LBFGS step = 0.000156455 Function value and RMS = -10089.8732458819 0.0004612447 after 1413 LBFGS steps Proposed step size: 0.0013137555 New energy: -10089.8732478740 LBFGS step = 0.001313756 Function value and RMS = -10089.8732478740 0.0005994644 after 1414 LBFGS steps Proposed step size: 0.0018510294 New energy: -10089.8732498959 LBFGS step = 0.001851029 Function value and RMS = -10089.8732498959 0.0008658816 after 1415 LBFGS steps Proposed step size: 0.0036078738 New energy: -10089.8732518228 LBFGS step = 0.003607874 Function value and RMS = -10089.8732518228 0.0012073670 after 1416 LBFGS steps Proposed step size: 0.0002215132 New energy: -10089.8732538177 LBFGS step = 0.000221513 Function value and RMS = -10089.8732538177 0.0005910500 after 1417 LBFGS steps Proposed step size: 0.0002995159 New energy: -10089.8732551467 LBFGS step = 0.000299516 Function value and RMS = -10089.8732551467 0.0006448484 after 1418 LBFGS steps Proposed step size: 0.0009174118 New energy: -10089.8732567513 LBFGS step = 0.000917412 Function value and RMS = -10089.8732567513 0.0007479236 after 1419 LBFGS steps Proposed step size: 0.0029574578 New energy: -10089.8732571313 LBFGS step = 0.002957458 Function value and RMS = -10089.8732571313 0.0020948514 after 1420 LBFGS steps Proposed step size: 0.0003837075 New energy: -10089.8732601404 LBFGS step = 0.000383707 Function value and RMS = -10089.8732601404 0.0006255180 after 1421 LBFGS steps Proposed step size: 0.0005201485 New energy: -10089.8732608939 LBFGS step = 0.000520148 Function value and RMS = -10089.8732608939 0.0004796472 after 1422 LBFGS steps Proposed step size: 0.0013351915 New energy: -10089.8732622741 LBFGS step = 0.001335192 Function value and RMS = -10089.8732622741 0.0006539648 after 1423 LBFGS steps Proposed step size: 0.0017477883 New energy: -10089.8732641181 LBFGS step = 0.001747788 Function value and RMS = -10089.8732641181 0.0008207170 after 1424 LBFGS steps Proposed step size: 0.0037799199 New energy: -10089.8732650345 LBFGS step = 0.003779920 Function value and RMS = -10089.8732650345 0.0015993850 after 1425 LBFGS steps Proposed step size: 0.0004036610 New energy: -10089.8732673861 LBFGS step = 0.000403661 Function value and RMS = -10089.8732673861 0.0005623275 after 1426 LBFGS steps Proposed step size: 0.0002817669 New energy: -10089.8732683510 LBFGS step = 0.000281767 Function value and RMS = -10089.8732683510 0.0005346301 after 1427 LBFGS steps Proposed step size: 0.0004521890 New energy: -10089.8732698355 LBFGS step = 0.000452189 Function value and RMS = -10089.8732698355 0.0007174639 after 1428 LBFGS steps Proposed step size: 0.0015003383 New energy: -10089.8732713554 LBFGS step = 0.001500338 Function value and RMS = -10089.8732713554 0.0012398530 after 1429 LBFGS steps Proposed step size: 0.0017061777 New energy: -10089.8732731231 LBFGS step = 0.001706178 Function value and RMS = -10089.8732731231 0.0006538611 after 1430 LBFGS steps Proposed step size: 0.0016774087 New energy: -10089.8732745117 LBFGS step = 0.001677409 Function value and RMS = -10089.8732745117 0.0005295681 after 1431 LBFGS steps Proposed step size: 0.0017881520 New energy: -10089.8732758602 LBFGS step = 0.001788152 Function value and RMS = -10089.8732758602 0.0007210531 after 1432 LBFGS steps Proposed step size: 0.0023658761 New energy: -10089.8732775338 LBFGS step = 0.002365876 Function value and RMS = -10089.8732775338 0.0011253291 after 1433 LBFGS steps Proposed step size: 0.0013240666 New energy: -10089.8732793881 LBFGS step = 0.001324067 Function value and RMS = -10089.8732793881 0.0007724199 after 1434 LBFGS steps Proposed step size: 0.0006924084 New energy: -10089.8732812330 LBFGS step = 0.000692408 Function value and RMS = -10089.8732812330 0.0005925075 after 1435 LBFGS steps Proposed step size: 0.0007046790 New energy: -10089.8732827213 LBFGS step = 0.000704679 Function value and RMS = -10089.8732827213 0.0008455329 after 1436 LBFGS steps Proposed step size: 0.0008979378 New energy: -10089.8732843064 LBFGS step = 0.000897938 Function value and RMS = -10089.8732843064 0.0007978190 after 1437 LBFGS steps Proposed step size: 0.0019158886 New energy: -10089.8732864074 LBFGS step = 0.001915889 Function value and RMS = -10089.8732864074 0.0007765798 after 1438 LBFGS steps Proposed step size: 0.0036488582 New energy: -10089.8732875558 LBFGS step = 0.003648858 Function value and RMS = -10089.8732875558 0.0015592140 after 1439 LBFGS steps Proposed step size: 0.0003884553 New energy: -10089.8732896224 LBFGS step = 0.000388455 Function value and RMS = -10089.8732896224 0.0006501816 after 1440 LBFGS steps Proposed step size: 0.0004725708 New energy: -10089.8732906235 LBFGS step = 0.000472571 Function value and RMS = -10089.8732906235 0.0006151465 after 1441 LBFGS steps Proposed step size: 0.0012821376 New energy: -10089.8732923614 LBFGS step = 0.001282138 Function value and RMS = -10089.8732923614 0.0007618805 after 1442 LBFGS steps Proposed step size: 0.0020356990 New energy: -10089.8732945994 LBFGS step = 0.002035699 Function value and RMS = -10089.8732945994 0.0008498315 after 1443 LBFGS steps Proposed step size: 0.0047261203 New energy: -10089.8732944531 LBFGS step = 0.004726120 Function value and RMS = -10089.8732944531 0.0021943686 after 1444 LBFGS steps Proposed step size: 0.0007750546 New energy: -10089.8732981877 LBFGS step = 0.000775055 Function value and RMS = -10089.8732981877 0.0005990628 after 1445 LBFGS steps Proposed step size: 0.0000712793 New energy: -10089.8732991843 LBFGS step = 0.000071279 Function value and RMS = -10089.8732991843 0.0005414016 after 1446 LBFGS steps Proposed step size: 0.0012510419 New energy: -10089.8733010544 LBFGS step = 0.001251042 Function value and RMS = -10089.8733010544 0.0007340884 after 1447 LBFGS steps Proposed step size: 0.0021937500 New energy: -10089.8733027475 LBFGS step = 0.002193750 Function value and RMS = -10089.8733027475 0.0012433086 after 1448 LBFGS steps Proposed step size: 0.0024577790 New energy: -10089.8733046362 LBFGS step = 0.002457779 Function value and RMS = -10089.8733046362 0.0006484879 after 1449 LBFGS steps Proposed step size: 0.0014699594 New energy: -10089.8733061515 LBFGS step = 0.001469959 Function value and RMS = -10089.8733061515 0.0005153355 after 1450 LBFGS steps Proposed step size: 0.0016632809 New energy: -10089.8733077068 LBFGS step = 0.001663281 Function value and RMS = -10089.8733077068 0.0008233577 after 1451 LBFGS steps Proposed step size: 0.0016919249 New energy: -10089.8733090349 LBFGS step = 0.001691925 Function value and RMS = -10089.8733090349 0.0009582724 after 1452 LBFGS steps Proposed step size: 0.0006015264 New energy: -10089.8733104300 LBFGS step = 0.000601526 Function value and RMS = -10089.8733104300 0.0006418283 after 1453 LBFGS steps Proposed step size: 0.0011877825 New energy: -10089.8733123653 LBFGS step = 0.001187783 Function value and RMS = -10089.8733123653 0.0006387526 after 1454 LBFGS steps Proposed step size: 0.0013456267 New energy: -10089.8733133618 LBFGS step = 0.001345627 Function value and RMS = -10089.8733133618 0.0009146685 after 1455 LBFGS steps Proposed step size: 0.0011533961 New energy: -10089.8733145706 LBFGS step = 0.001153396 Function value and RMS = -10089.8733145706 0.0007564441 after 1456 LBFGS steps Proposed step size: 0.0036295425 New energy: -10089.8733167574 LBFGS step = 0.003629543 Function value and RMS = -10089.8733167574 0.0011599027 after 1457 LBFGS steps Proposed step size: 0.0014500073 New energy: -10089.8733181916 LBFGS step = 0.001450007 Function value and RMS = -10089.8733181916 0.0008568078 after 1458 LBFGS steps Proposed step size: 0.0003266598 New energy: -10089.8733190754 LBFGS step = 0.000326660 Function value and RMS = -10089.8733190754 0.0005834658 after 1459 LBFGS steps Proposed step size: 0.0003124835 New energy: -10089.8733207649 LBFGS step = 0.000312483 Function value and RMS = -10089.8733207649 0.0004631720 after 1460 LBFGS steps Proposed step size: 0.0012968108 New energy: -10089.8733219169 LBFGS step = 0.001296811 Function value and RMS = -10089.8733219169 0.0007602164 after 1461 LBFGS steps Proposed step size: 0.0022279903 New energy: -10089.8733236240 LBFGS step = 0.002227990 Function value and RMS = -10089.8733236240 0.0006912300 after 1462 LBFGS steps Proposed step size: 0.0020607584 New energy: -10089.8733252147 LBFGS step = 0.002060758 Function value and RMS = -10089.8733252147 0.0006683016 after 1463 LBFGS steps Proposed step size: 0.0030350332 New energy: -10089.8733271584 LBFGS step = 0.003035033 Function value and RMS = -10089.8733271584 0.0008578490 after 1464 LBFGS steps Proposed step size: 0.0003589193 New energy: -10089.8733286895 LBFGS step = 0.000358919 Function value and RMS = -10089.8733286895 0.0007095764 after 1465 LBFGS steps Proposed step size: 0.0001515385 New energy: -10089.8733302774 LBFGS step = 0.000151539 Function value and RMS = -10089.8733302774 0.0006896593 after 1466 LBFGS steps Proposed step size: 0.0010099059 New energy: -10089.8733322974 LBFGS step = 0.001009906 Function value and RMS = -10089.8733322974 0.0012023137 after 1467 LBFGS steps Proposed step size: 0.0014112935 New energy: -10089.8733342141 LBFGS step = 0.001411293 Function value and RMS = -10089.8733342141 0.0006974489 after 1468 LBFGS steps Proposed step size: 0.0017798579 New energy: -10089.8733358579 LBFGS step = 0.001779858 Function value and RMS = -10089.8733358579 0.0006666903 after 1469 LBFGS steps Proposed step size: 0.0028440789 New energy: -10089.8733376665 LBFGS step = 0.002844079 Function value and RMS = -10089.8733376665 0.0008467705 after 1470 LBFGS steps Proposed step size: 0.0031758038 New energy: -10089.8733390756 LBFGS step = 0.003175804 Function value and RMS = -10089.8733390756 0.0014210241 after 1471 LBFGS steps Proposed step size: 0.0000940219 New energy: -10089.8733409112 LBFGS step = 0.000094022 Function value and RMS = -10089.8733409112 0.0006677595 after 1472 LBFGS steps Proposed step size: 0.0001267630 New energy: -10089.8733425783 LBFGS step = 0.000126763 Function value and RMS = -10089.8733425783 0.0005693799 after 1473 LBFGS steps Proposed step size: 0.0006859176 New energy: -10089.8733436866 LBFGS step = 0.000685918 Function value and RMS = -10089.8733436866 0.0006308979 after 1474 LBFGS steps Proposed step size: 0.0020761313 New energy: -10089.8733457588 LBFGS step = 0.002076131 Function value and RMS = -10089.8733457588 0.0013013984 after 1475 LBFGS steps Proposed step size: 0.0027863668 New energy: -10089.8733478002 LBFGS step = 0.002786367 Function value and RMS = -10089.8733478002 0.0006698726 after 1476 LBFGS steps Proposed step size: 0.0006239859 New energy: -10089.8733488806 LBFGS step = 0.000623986 Function value and RMS = -10089.8733488806 0.0004899966 after 1477 LBFGS steps Proposed step size: 0.0012997492 New energy: -10089.8733503511 LBFGS step = 0.001299749 Function value and RMS = -10089.8733503511 0.0007047015 after 1478 LBFGS steps Proposed step size: 0.0018061550 New energy: -10089.8733514557 LBFGS step = 0.001806155 Function value and RMS = -10089.8733514557 0.0010731746 after 1479 LBFGS steps Proposed step size: 0.0006464636 New energy: -10089.8733528508 LBFGS step = 0.000646464 Function value and RMS = -10089.8733528508 0.0007016412 after 1480 LBFGS steps Proposed step size: 0.0015766592 New energy: -10089.8733547423 LBFGS step = 0.001576659 Function value and RMS = -10089.8733547423 0.0005638558 after 1481 LBFGS steps Proposed step size: 0.0011599048 New energy: -10089.8733556783 LBFGS step = 0.001159905 Function value and RMS = -10089.8733556783 0.0006427453 after 1482 LBFGS steps Proposed step size: 0.0024177383 New energy: -10089.8733574944 LBFGS step = 0.002417738 Function value and RMS = -10089.8733574944 0.0006236408 after 1483 LBFGS steps Proposed step size: 0.0028752230 New energy: -10089.8733570203 LBFGS step = 0.002875223 Function value and RMS = -10089.8733570203 0.0023062717 after 1484 LBFGS steps Proposed step size: 0.0001271722 New energy: -10089.8733602110 LBFGS step = 0.000127172 Function value and RMS = -10089.8733602110 0.0006521010 after 1485 LBFGS steps Proposed step size: 0.0001023849 New energy: -10089.8733610464 LBFGS step = 0.000102385 Function value and RMS = -10089.8733610464 0.0004371668 after 1486 LBFGS steps Proposed step size: 0.0009103535 New energy: -10089.8733625496 LBFGS step = 0.000910353 Function value and RMS = -10089.8733625496 0.0005907145 after 1487 LBFGS steps Proposed step size: 0.0016606145 New energy: -10089.8733641384 LBFGS step = 0.001660614 Function value and RMS = -10089.8733641384 0.0006678427 after 1488 LBFGS steps Proposed step size: 0.0038952684 New energy: -10089.8733628215 LBFGS step = 0.003895268 Function value and RMS = -10089.8733628215 0.0027620340 after 1489 LBFGS steps Proposed step size: 0.0003051992 New energy: -10089.8733674437 LBFGS step = 0.000305199 Function value and RMS = -10089.8733674437 0.0005985425 after 1490 LBFGS steps Proposed step size: 0.0003787132 New energy: -10089.8733684141 LBFGS step = 0.000378713 Function value and RMS = -10089.8733684141 0.0004380670 after 1491 LBFGS steps Proposed step size: 0.0015723460 New energy: -10089.8733699927 LBFGS step = 0.001572346 Function value and RMS = -10089.8733699927 0.0005807434 after 1492 LBFGS steps Proposed step size: 0.0017176473 New energy: -10089.8733717129 LBFGS step = 0.001717647 Function value and RMS = -10089.8733717129 0.0007961788 after 1493 LBFGS steps Proposed step size: 0.0040135310 New energy: -10089.8733734293 LBFGS step = 0.004013531 Function value and RMS = -10089.8733734293 0.0009924621 after 1494 LBFGS steps Proposed step size: 0.0002188888 New energy: -10089.8733750815 LBFGS step = 0.000218889 Function value and RMS = -10089.8733750815 0.0005453873 after 1495 LBFGS steps Proposed step size: 0.0001652485 New energy: -10089.8733762186 LBFGS step = 0.000165249 Function value and RMS = -10089.8733762186 0.0006238597 after 1496 LBFGS steps Proposed step size: 0.0011689149 New energy: -10089.8733776687 LBFGS step = 0.001168915 Function value and RMS = -10089.8733776687 0.0007759207 after 1497 LBFGS steps Proposed step size: 0.0031860791 New energy: -10089.8733787360 LBFGS step = 0.003186079 Function value and RMS = -10089.8733787360 0.0014707073 after 1498 LBFGS steps Proposed step size: 0.0006814027 New energy: -10089.8733805204 LBFGS step = 0.000681403 Function value and RMS = -10089.8733805204 0.0005258367 after 1499 LBFGS steps Proposed step size: 0.0008518947 New energy: -10089.8733813250 LBFGS step = 0.000851895 Function value and RMS = -10089.8733813250 0.0004770755 after 1500 LBFGS steps Proposed step size: 0.0013783899 New energy: -10089.8733823746 LBFGS step = 0.001378390 Function value and RMS = -10089.8733823746 0.0006137979 after 1501 LBFGS steps Proposed step size: 0.0027132830 New energy: -10089.8733839672 LBFGS step = 0.002713283 Function value and RMS = -10089.8733839672 0.0012057578 after 1502 LBFGS steps Proposed step size: 0.0021427606 New energy: -10089.8733857963 LBFGS step = 0.002142761 Function value and RMS = -10089.8733857963 0.0006829691 after 1503 LBFGS steps Proposed step size: 0.0005828486 New energy: -10089.8733870350 LBFGS step = 0.000582849 Function value and RMS = -10089.8733870350 0.0004961548 after 1504 LBFGS steps Proposed step size: 0.0008099821 New energy: -10089.8733884487 LBFGS step = 0.000809982 Function value and RMS = -10089.8733884487 0.0006904026 after 1505 LBFGS steps Proposed step size: 0.0012826136 New energy: -10089.8733893875 LBFGS step = 0.001282614 Function value and RMS = -10089.8733893875 0.0009880848 after 1506 LBFGS steps Proposed step size: 0.0007212608 New energy: -10089.8733905526 LBFGS step = 0.000721261 Function value and RMS = -10089.8733905526 0.0006374769 after 1507 LBFGS steps Proposed step size: 0.0020326665 New energy: -10089.8733921871 LBFGS step = 0.002032666 Function value and RMS = -10089.8733921871 0.0005163378 after 1508 LBFGS steps Proposed step size: 0.0010558526 New energy: -10089.8733930280 LBFGS step = 0.001055853 Function value and RMS = -10089.8733930280 0.0006258439 after 1509 LBFGS steps Proposed step size: 0.0024271918 New energy: -10089.8733947007 LBFGS step = 0.002427192 Function value and RMS = -10089.8733947007 0.0006251701 after 1510 LBFGS steps Proposed step size: 0.0020191370 New energy: -10089.8733954923 LBFGS step = 0.002019137 Function value and RMS = -10089.8733954923 0.0014193151 after 1511 LBFGS steps Proposed step size: 0.0000608708 New energy: -10089.8733970812 LBFGS step = 0.000060871 Function value and RMS = -10089.8733970812 0.0006224500 after 1512 LBFGS steps Proposed step size: 0.0001422506 New energy: -10089.8733981922 LBFGS step = 0.000142251 Function value and RMS = -10089.8733981922 0.0004920059 after 1513 LBFGS steps Proposed step size: 0.0008745125 New energy: -10089.8733993825 LBFGS step = 0.000874513 Function value and RMS = -10089.8733993825 0.0006233959 after 1514 LBFGS steps Proposed step size: 0.0022806030 New energy: -10089.8734013662 LBFGS step = 0.002280603 Function value and RMS = -10089.8734013662 0.0007529078 after 1515 LBFGS steps Proposed step size: 0.0047978860 New energy: -10089.8734002532 LBFGS step = 0.004797886 Function value and RMS = -10089.8734002532 0.0022517470 after 1516 LBFGS steps Proposed step size: 0.0010479607 New energy: -10089.8734037876 LBFGS step = 0.001047961 Function value and RMS = -10089.8734037876 0.0004770177 after 1517 LBFGS steps Proposed step size: 0.0001110444 New energy: -10089.8734042747 LBFGS step = 0.000111044 Function value and RMS = -10089.8734042747 0.0004111177 after 1518 LBFGS steps Proposed step size: 0.0010262116 New energy: -10089.8734057304 LBFGS step = 0.001026212 Function value and RMS = -10089.8734057304 0.0005997284 after 1519 LBFGS steps Proposed step size: 0.0016070949 New energy: -10089.8734072326 LBFGS step = 0.001607095 Function value and RMS = -10089.8734072326 0.0010195997 after 1520 LBFGS steps Proposed step size: 0.0021297125 New energy: -10089.8734090505 LBFGS step = 0.002129712 Function value and RMS = -10089.8734090505 0.0006748653 after 1521 LBFGS steps Proposed step size: 0.0015929878 New energy: -10089.8734106608 LBFGS step = 0.001592988 Function value and RMS = -10089.8734106608 0.0005498724 after 1522 LBFGS steps Proposed step size: 0.0021806623 New energy: -10089.8734120112 LBFGS step = 0.002180662 Function value and RMS = -10089.8734120112 0.0010541702 after 1523 LBFGS steps Proposed step size: 0.0005998843 New energy: -10089.8734134054 LBFGS step = 0.000599884 Function value and RMS = -10089.8734134054 0.0006955177 after 1524 LBFGS steps Proposed step size: 0.0008231866 New energy: -10089.8734148666 LBFGS step = 0.000823187 Function value and RMS = -10089.8734148666 0.0006382855 after 1525 LBFGS steps Proposed step size: 0.0015621525 New energy: -10089.8734164126 LBFGS step = 0.001562153 Function value and RMS = -10089.8734164126 0.0006873582 after 1526 LBFGS steps Proposed step size: 0.0022529026 New energy: -10089.8734174212 LBFGS step = 0.002252903 Function value and RMS = -10089.8734174212 0.0012841011 after 1527 LBFGS steps Proposed step size: 0.0007700016 New energy: -10089.8734188471 LBFGS step = 0.000770002 Function value and RMS = -10089.8734188471 0.0006076167 after 1528 LBFGS steps Proposed step size: 0.0007807459 New energy: -10089.8734199544 LBFGS step = 0.000780746 Function value and RMS = -10089.8734199544 0.0005064317 after 1529 LBFGS steps Proposed step size: 0.0010140214 New energy: -10089.8734209845 LBFGS step = 0.001014021 Function value and RMS = -10089.8734209845 0.0006149555 after 1530 LBFGS steps Proposed step size: 0.0015626150 New energy: -10089.8734225193 LBFGS step = 0.001562615 Function value and RMS = -10089.8734225193 0.0008525623 after 1531 LBFGS steps Proposed step size: 0.0023427233 New energy: -10089.8734238632 LBFGS step = 0.002342723 Function value and RMS = -10089.8734238632 0.0007405766 after 1532 LBFGS steps Proposed step size: 0.0000746551 New energy: -10089.8734248057 LBFGS step = 0.000074655 Function value and RMS = -10089.8734248057 0.0004387894 after 1533 LBFGS steps Proposed step size: 0.0003302609 New energy: -10089.8734258050 LBFGS step = 0.000330261 Function value and RMS = -10089.8734258050 0.0005549058 after 1534 LBFGS steps Proposed step size: 0.0008169116 New energy: -10089.8734268192 LBFGS step = 0.000816912 Function value and RMS = -10089.8734268192 0.0007223842 after 1535 LBFGS steps Proposed step size: 0.0018030517 New energy: -10089.8734283820 LBFGS step = 0.001803052 Function value and RMS = -10089.8734283820 0.0006010622 after 1536 LBFGS steps Proposed step size: 0.0020969649 New energy: -10089.8734299410 LBFGS step = 0.002096965 Function value and RMS = -10089.8734299410 0.0008030385 after 1537 LBFGS steps Proposed step size: 0.0020456227 New energy: -10089.8734313892 LBFGS step = 0.002045623 Function value and RMS = -10089.8734313892 0.0006380598 after 1538 LBFGS steps Proposed step size: 0.0007328120 New energy: -10089.8734326083 LBFGS step = 0.000732812 Function value and RMS = -10089.8734326083 0.0005714744 after 1539 LBFGS steps Proposed step size: 0.0006882149 New energy: -10089.8734340109 LBFGS step = 0.000688215 Function value and RMS = -10089.8734340109 0.0008188046 after 1540 LBFGS steps Proposed step size: 0.0011281795 New energy: -10089.8734352393 LBFGS step = 0.001128179 Function value and RMS = -10089.8734352393 0.0006358920 after 1541 LBFGS steps Proposed step size: 0.0006773114 New energy: -10089.8734361641 LBFGS step = 0.000677311 Function value and RMS = -10089.8734361641 0.0005685954 after 1542 LBFGS steps Proposed step size: 0.0020041115 New energy: -10089.8734378144 LBFGS step = 0.002004112 Function value and RMS = -10089.8734378144 0.0008077845 after 1543 LBFGS steps Proposed step size: 0.0020534015 New energy: -10089.8734390056 LBFGS step = 0.002053401 Function value and RMS = -10089.8734390056 0.0010133515 after 1544 LBFGS steps Proposed step size: 0.0002774968 New energy: -10089.8734400589 LBFGS step = 0.000277497 Function value and RMS = -10089.8734400589 0.0006276179 after 1545 LBFGS steps Proposed step size: 0.0011456889 New energy: -10089.8734419541 LBFGS step = 0.001145689 Function value and RMS = -10089.8734419541 0.0005876753 after 1546 LBFGS steps Proposed step size: 0.0011713244 New energy: -10089.8734430578 LBFGS step = 0.001171324 Function value and RMS = -10089.8734430578 0.0006799369 after 1547 LBFGS steps Proposed step size: 0.0037159174 New energy: -10089.8734443961 LBFGS step = 0.003715917 Function value and RMS = -10089.8734443961 0.0016600841 after 1548 LBFGS steps Proposed step size: 0.0007429874 New energy: -10089.8734466666 LBFGS step = 0.000742987 Function value and RMS = -10089.8734466666 0.0005685995 after 1549 LBFGS steps Proposed step size: 0.0000435882 New energy: -10089.8734473912 LBFGS step = 0.000043588 Function value and RMS = -10089.8734473912 0.0004837594 after 1550 LBFGS steps Proposed step size: 0.0007281024 New energy: -10089.8734484445 LBFGS step = 0.000728102 Function value and RMS = -10089.8734484445 0.0005682980 after 1551 LBFGS steps Proposed step size: 0.0019882451 New energy: -10089.8734492147 LBFGS step = 0.001988245 Function value and RMS = -10089.8734492147 0.0014187512 after 1552 LBFGS steps Proposed step size: 0.0003784003 New energy: -10089.8734506322 LBFGS step = 0.000378400 Function value and RMS = -10089.8734506322 0.0006010972 after 1553 LBFGS steps Proposed step size: 0.0006767767 New energy: -10089.8734515756 LBFGS step = 0.000676777 Function value and RMS = -10089.8734515756 0.0004380109 after 1554 LBFGS steps Proposed step size: 0.0008699411 New energy: -10089.8734523728 LBFGS step = 0.000869941 Function value and RMS = -10089.8734523728 0.0005561260 after 1555 LBFGS steps Proposed step size: 0.0013106016 New energy: -10089.8734538350 LBFGS step = 0.001310602 Function value and RMS = -10089.8734538350 0.0006457434 after 1556 LBFGS steps Proposed step size: 0.0032749189 New energy: -10089.8734535286 LBFGS step = 0.003274919 Function value and RMS = -10089.8734535286 0.0021861070 after 1557 LBFGS steps Proposed step size: 0.0003730528 New energy: -10089.8734567454 LBFGS step = 0.000373053 Function value and RMS = -10089.8734567454 0.0005768203 after 1558 LBFGS steps Proposed step size: 0.0001080209 New energy: -10089.8734575044 LBFGS step = 0.000108021 Function value and RMS = -10089.8734575044 0.0004308654 after 1559 LBFGS steps Proposed step size: 0.0007339292 New energy: -10089.8734589405 LBFGS step = 0.000733929 Function value and RMS = -10089.8734589405 0.0005945083 after 1560 LBFGS steps Proposed step size: 0.0014117013 New energy: -10089.8734603645 LBFGS step = 0.001411701 Function value and RMS = -10089.8734603645 0.0009256880 after 1561 LBFGS steps Proposed step size: 0.0023971169 New energy: -10089.8734620614 LBFGS step = 0.002397117 Function value and RMS = -10089.8734620614 0.0006216174 after 1562 LBFGS steps Proposed step size: 0.0012785188 New energy: -10089.8734633382 LBFGS step = 0.001278519 Function value and RMS = -10089.8734633382 0.0004812648 after 1563 LBFGS steps Proposed step size: 0.0022694687 New energy: -10089.8734648228 LBFGS step = 0.002269469 Function value and RMS = -10089.8734648228 0.0008752682 after 1564 LBFGS steps Proposed step size: 0.0012036160 New energy: -10089.8734660298 LBFGS step = 0.001203616 Function value and RMS = -10089.8734660298 0.0008260233 after 1565 LBFGS steps Proposed step size: 0.0003892676 New energy: -10089.8734670803 LBFGS step = 0.000389268 Function value and RMS = -10089.8734670803 0.0006372721 after 1566 LBFGS steps Proposed step size: 0.0018258977 New energy: -10089.8734692344 LBFGS step = 0.001825898 Function value and RMS = -10089.8734692344 0.0007622465 after 1567 LBFGS steps Proposed step size: 0.0014952044 New energy: -10089.8734702133 LBFGS step = 0.001495204 Function value and RMS = -10089.8734702133 0.0010251180 after 1568 LBFGS steps Proposed step size: 0.0008064339 New energy: -10089.8734712880 LBFGS step = 0.000806434 Function value and RMS = -10089.8734712880 0.0007627405 after 1569 LBFGS steps Proposed step size: 0.0034562524 New energy: -10089.8734740373 LBFGS step = 0.003456252 Function value and RMS = -10089.8734740373 0.0006029986 after 1570 LBFGS steps Proposed step size: 0.0013056007 New energy: -10089.8734750235 LBFGS step = 0.001305601 Function value and RMS = -10089.8734750235 0.0008314369 after 1571 LBFGS steps Proposed step size: 0.0014464088 New energy: -10089.8734764736 LBFGS step = 0.001446409 Function value and RMS = -10089.8734764736 0.0007120376 after 1572 LBFGS steps Proposed step size: 0.0036122058 New energy: -10089.8734781491 LBFGS step = 0.003612206 Function value and RMS = -10089.8734781491 0.0016191766 after 1573 LBFGS steps Proposed step size: 0.0010299495 New energy: -10089.8734803088 LBFGS step = 0.001029949 Function value and RMS = -10089.8734803088 0.0005894075 after 1574 LBFGS steps Proposed step size: 0.0002509765 New energy: -10089.8734811218 LBFGS step = 0.000250976 Function value and RMS = -10089.8734811218 0.0004932860 after 1575 LBFGS steps Proposed step size: 0.0009811859 New energy: -10089.8734830022 LBFGS step = 0.000981186 Function value and RMS = -10089.8734830022 0.0006702611 after 1576 LBFGS steps Proposed step size: 0.0036139350 New energy: -10089.8734830702 LBFGS step = 0.003613935 Function value and RMS = -10089.8734830702 0.0018492766 after 1577 LBFGS steps Proposed step size: 0.0002226703 New energy: -10089.8734852150 LBFGS step = 0.000222670 Function value and RMS = -10089.8734852150 0.0006436528 after 1578 LBFGS steps Proposed step size: 0.0009221926 New energy: -10089.8734861128 LBFGS step = 0.000922193 Function value and RMS = -10089.8734861128 0.0004290051 after 1579 LBFGS steps Proposed step size: 0.0020054048 New energy: -10089.8734873980 LBFGS step = 0.002005405 Function value and RMS = -10089.8734873980 0.0005915294 after 1580 LBFGS steps Proposed step size: 0.0018891496 New energy: -10089.8734888760 LBFGS step = 0.001889150 Function value and RMS = -10089.8734888760 0.0006564410 after 1581 LBFGS steps Proposed step size: 0.0057537506 New energy: -10089.8734877678 LBFGS step = 0.005753751 Function value and RMS = -10089.8734877678 0.0024865377 after 1582 LBFGS steps Proposed step size: 0.0015854494 New energy: -10089.8734917641 LBFGS step = 0.001585449 Function value and RMS = -10089.8734917641 0.0005323316 after 1583 LBFGS steps Proposed step size: 0.0003913644 New energy: -10089.8734924868 LBFGS step = 0.000391364 Function value and RMS = -10089.8734924868 0.0004140621 after 1584 LBFGS steps Proposed step size: 0.0006860073 New energy: -10089.8734938307 LBFGS step = 0.000686007 Function value and RMS = -10089.8734938307 0.0005580655 after 1585 LBFGS steps Proposed step size: 0.0014996908 New energy: -10089.8734953450 LBFGS step = 0.001499691 Function value and RMS = -10089.8734953450 0.0009204149 after 1586 LBFGS steps Proposed step size: 0.0031379711 New energy: -10089.8734969199 LBFGS step = 0.003137971 Function value and RMS = -10089.8734969199 0.0006259858 after 1587 LBFGS steps Proposed step size: 0.0018046229 New energy: -10089.8734983001 LBFGS step = 0.001804623 Function value and RMS = -10089.8734983001 0.0004916674 after 1588 LBFGS steps Proposed step size: 0.0025726063 New energy: -10089.8734998060 LBFGS step = 0.002572606 Function value and RMS = -10089.8734998060 0.0008332862 after 1589 LBFGS steps Proposed step size: 0.0009191664 New energy: -10089.8735010149 LBFGS step = 0.000919166 Function value and RMS = -10089.8735010149 0.0007578087 after 1590 LBFGS steps Proposed step size: 0.0001614069 New energy: -10089.8735020682 LBFGS step = 0.000161407 Function value and RMS = -10089.8735020682 0.0005994962 after 1591 LBFGS steps Proposed step size: 0.0006455215 New energy: -10089.8735036645 LBFGS step = 0.000645522 Function value and RMS = -10089.8735036645 0.0007124795 after 1592 LBFGS steps Proposed step size: 0.0012422654 New energy: -10089.8735045334 LBFGS step = 0.001242265 Function value and RMS = -10089.8735045334 0.0008669624 after 1593 LBFGS steps Proposed step size: 0.0006664563 New energy: -10089.8735054554 LBFGS step = 0.000666456 Function value and RMS = -10089.8735054554 0.0006646798 after 1594 LBFGS steps Proposed step size: 0.0030240848 New energy: -10089.8735077046 LBFGS step = 0.003024085 Function value and RMS = -10089.8735077046 0.0006635796 after 1595 LBFGS steps Proposed step size: 0.0013967474 New energy: -10089.8735084767 LBFGS step = 0.001396747 Function value and RMS = -10089.8735084767 0.0008378125 after 1596 LBFGS steps Proposed step size: 0.0006298000 New energy: -10089.8735094545 LBFGS step = 0.000629800 Function value and RMS = -10089.8735094545 0.0007007640 after 1597 LBFGS steps Proposed step size: 0.0024532961 New energy: -10089.8735116441 LBFGS step = 0.002453296 Function value and RMS = -10089.8735116441 0.0010463943 after 1598 LBFGS steps Proposed step size: 0.0006807421 New energy: -10089.8735128054 LBFGS step = 0.000680742 Function value and RMS = -10089.8735128054 0.0008720255 after 1599 LBFGS steps Proposed step size: 0.0001116306 New energy: -10089.8735134713 LBFGS step = 0.000111631 Function value and RMS = -10089.8735134713 0.0005887812 after 1600 LBFGS steps Proposed step size: 0.0009562099 New energy: -10089.8735153172 LBFGS step = 0.000956210 Function value and RMS = -10089.8735153172 0.0005021684 after 1601 LBFGS steps Proposed step size: 0.0014209879 New energy: -10089.8735165084 LBFGS step = 0.001420988 Function value and RMS = -10089.8735165084 0.0006350306 after 1602 LBFGS steps Proposed step size: 0.0030738065 New energy: -10089.8735166220 LBFGS step = 0.003073806 Function value and RMS = -10089.8735166220 0.0019732260 after 1603 LBFGS steps Proposed step size: 0.0007024340 New energy: -10089.8735192614 LBFGS step = 0.000702434 Function value and RMS = -10089.8735192614 0.0005338438 after 1604 LBFGS steps Proposed step size: 0.0001506524 New energy: -10089.8735199571 LBFGS step = 0.000150652 Function value and RMS = -10089.8735199571 0.0004064047 after 1605 LBFGS steps Proposed step size: 0.0004822923 New energy: -10089.8735212469 LBFGS step = 0.000482292 Function value and RMS = -10089.8735212469 0.0005488477 after 1606 LBFGS steps Proposed step size: 0.0012359570 New energy: -10089.8735226402 LBFGS step = 0.001235957 Function value and RMS = -10089.8735226402 0.0007737319 after 1607 LBFGS steps Proposed step size: 0.0019689714 New energy: -10089.8735240614 LBFGS step = 0.001968971 Function value and RMS = -10089.8735240614 0.0007243234 after 1608 LBFGS steps Proposed step size: 0.0006784605 New energy: -10089.8735251818 LBFGS step = 0.000678460 Function value and RMS = -10089.8735251818 0.0004710421 after 1609 LBFGS steps Proposed step size: 0.0008945247 New energy: -10089.8735262072 LBFGS step = 0.000894525 Function value and RMS = -10089.8735262072 0.0005454399 after 1610 LBFGS steps Proposed step size: 0.0009716612 New energy: -10089.8735270882 LBFGS step = 0.000971661 Function value and RMS = -10089.8735270882 0.0007043724 after 1611 LBFGS steps Proposed step size: 0.0014872156 New energy: -10089.8735284340 LBFGS step = 0.001487216 Function value and RMS = -10089.8735284340 0.0005332479 after 1612 LBFGS steps Proposed step size: 0.0015591158 New energy: -10089.8735295171 LBFGS step = 0.001559116 Function value and RMS = -10089.8735295171 0.0006201076 after 1613 LBFGS steps Proposed step size: 0.0010037739 New energy: -10089.8735305993 LBFGS step = 0.001003774 Function value and RMS = -10089.8735305993 0.0005743639 after 1614 LBFGS steps Proposed step size: 0.0007575092 New energy: -10089.8735317755 LBFGS step = 0.000757509 Function value and RMS = -10089.8735317755 0.0005942523 after 1615 LBFGS steps Proposed step size: 0.0013711637 New energy: -10089.8735330282 LBFGS step = 0.001371164 Function value and RMS = -10089.8735330282 0.0007499756 after 1616 LBFGS steps Proposed step size: 0.0008733642 New energy: -10089.8735342799 LBFGS step = 0.000873364 Function value and RMS = -10089.8735342799 0.0005497546 after 1617 LBFGS steps Proposed step size: 0.0012072638 New energy: -10089.8735353900 LBFGS step = 0.001207264 Function value and RMS = -10089.8735353900 0.0006011210 after 1618 LBFGS steps Proposed step size: 0.0015904826 New energy: -10089.8735367525 LBFGS step = 0.001590483 Function value and RMS = -10089.8735367525 0.0008104092 after 1619 LBFGS steps Proposed step size: 0.0017341566 New energy: -10089.8735381877 LBFGS step = 0.001734157 Function value and RMS = -10089.8735381877 0.0006267668 after 1620 LBFGS steps Proposed step size: 0.0008888083 New energy: -10089.8735392112 LBFGS step = 0.000888808 Function value and RMS = -10089.8735392112 0.0005060021 after 1621 LBFGS steps Proposed step size: 0.0008912406 New energy: -10089.8735404136 LBFGS step = 0.000891241 Function value and RMS = -10089.8735404136 0.0005646658 after 1622 LBFGS steps Proposed step size: 0.0009605056 New energy: -10089.8735413728 LBFGS step = 0.000960506 Function value and RMS = -10089.8735413728 0.0008232298 after 1623 LBFGS steps Proposed step size: 0.0009643001 New energy: -10089.8735426720 LBFGS step = 0.000964300 Function value and RMS = -10089.8735426720 0.0005513305 after 1624 LBFGS steps Proposed step size: 0.0013222230 New energy: -10089.8735439386 LBFGS step = 0.001322223 Function value and RMS = -10089.8735439386 0.0005107663 after 1625 LBFGS steps Proposed step size: 0.0013471544 New energy: -10089.8735449575 LBFGS step = 0.001347154 Function value and RMS = -10089.8735449575 0.0006705898 after 1626 LBFGS steps Proposed step size: 0.0013959052 New energy: -10089.8735461142 LBFGS step = 0.001395905 Function value and RMS = -10089.8735461142 0.0005531920 after 1627 LBFGS steps Proposed step size: 0.0014021255 New energy: -10089.8735473128 LBFGS step = 0.001402126 Function value and RMS = -10089.8735473128 0.0005853866 after 1628 LBFGS steps Proposed step size: 0.0017166093 New energy: -10089.8735482451 LBFGS step = 0.001716609 Function value and RMS = -10089.8735482451 0.0009242935 after 1629 LBFGS steps Proposed step size: 0.0000760780 New energy: -10089.8735491829 LBFGS step = 0.000076078 Function value and RMS = -10089.8735491829 0.0005352815 after 1630 LBFGS steps Proposed step size: 0.0005217980 New energy: -10089.8735501971 LBFGS step = 0.000521798 Function value and RMS = -10089.8735501971 0.0005028569 after 1631 LBFGS steps Proposed step size: 0.0011669092 New energy: -10089.8735512989 LBFGS step = 0.001166909 Function value and RMS = -10089.8735512989 0.0006054037 after 1632 LBFGS steps Proposed step size: 0.0023186832 New energy: -10089.8735528132 LBFGS step = 0.002318683 Function value and RMS = -10089.8735528132 0.0011643069 after 1633 LBFGS steps Proposed step size: 0.0020290923 New energy: -10089.8735544393 LBFGS step = 0.002029092 Function value and RMS = -10089.8735544393 0.0006022811 after 1634 LBFGS steps Proposed step size: 0.0010034504 New energy: -10089.8735555680 LBFGS step = 0.001003450 Function value and RMS = -10089.8735555680 0.0004653522 after 1635 LBFGS steps Proposed step size: 0.0014933377 New energy: -10089.8735568505 LBFGS step = 0.001493338 Function value and RMS = -10089.8735568505 0.0006917570 after 1636 LBFGS steps Proposed step size: 0.0010579847 New energy: -10089.8735577362 LBFGS step = 0.001057985 Function value and RMS = -10089.8735577362 0.0010059281 after 1637 LBFGS steps Proposed step size: 0.0003053735 New energy: -10089.8735587448 LBFGS step = 0.000305374 Function value and RMS = -10089.8735587448 0.0005901577 after 1638 LBFGS steps Proposed step size: 0.0009189515 New energy: -10089.8735600216 LBFGS step = 0.000918951 Function value and RMS = -10089.8735600216 0.0005002022 after 1639 LBFGS steps Proposed step size: 0.0007753488 New energy: -10089.8735607089 LBFGS step = 0.000775349 Function value and RMS = -10089.8735607089 0.0005709441 after 1640 LBFGS steps Proposed step size: 0.0027669042 New energy: -10089.8735612258 LBFGS step = 0.002766904 Function value and RMS = -10089.8735612258 0.0016478961 after 1641 LBFGS steps Proposed step size: 0.0003791721 New energy: -10089.8735629860 LBFGS step = 0.000379172 Function value and RMS = -10089.8735629860 0.0004573889 after 1642 LBFGS steps Proposed step size: 0.0000231652 New energy: -10089.8735634666 LBFGS step = 0.000023165 Function value and RMS = -10089.8735634666 0.0003681825 after 1643 LBFGS steps Proposed step size: 0.0005086214 New energy: -10089.8735642880 LBFGS step = 0.000508621 Function value and RMS = -10089.8735642880 0.0004818597 after 1644 LBFGS steps Proposed step size: 0.0010146546 New energy: -10089.8735653274 LBFGS step = 0.001014655 Function value and RMS = -10089.8735653274 0.0006575360 after 1645 LBFGS steps Proposed step size: 0.0023011126 New energy: -10089.8735663602 LBFGS step = 0.002301113 Function value and RMS = -10089.8735663602 0.0008876659 after 1646 LBFGS steps Proposed step size: 0.0007595700 New energy: -10089.8735675327 LBFGS step = 0.000759570 Function value and RMS = -10089.8735675327 0.0004560133 after 1647 LBFGS steps Proposed step size: 0.0006682663 New energy: -10089.8735682685 LBFGS step = 0.000668266 Function value and RMS = -10089.8735682685 0.0004757838 after 1648 LBFGS steps Proposed step size: 0.0008764903 New energy: -10089.8735690443 LBFGS step = 0.000876490 Function value and RMS = -10089.8735690443 0.0005475418 after 1649 LBFGS steps Proposed step size: 0.0021937130 New energy: -10089.8735696217 LBFGS step = 0.002193713 Function value and RMS = -10089.8735696217 0.0012118710 after 1650 LBFGS steps Proposed step size: 0.0003115619 New energy: -10089.8735708231 LBFGS step = 0.000311562 Function value and RMS = -10089.8735708231 0.0004569640 after 1651 LBFGS steps Proposed step size: 0.0002720775 New energy: -10089.8735713195 LBFGS step = 0.000272077 Function value and RMS = -10089.8735713195 0.0003911645 after 1652 LBFGS steps Proposed step size: 0.0007692194 New energy: -10089.8735720571 LBFGS step = 0.000769219 Function value and RMS = -10089.8735720571 0.0005164396 after 1653 LBFGS steps Proposed step size: 0.0015100049 New energy: -10089.8735732082 LBFGS step = 0.001510005 Function value and RMS = -10089.8735732082 0.0006620720 after 1654 LBFGS steps Proposed step size: 0.0033141452 New energy: -10089.8735738285 LBFGS step = 0.003314145 Function value and RMS = -10089.8735738285 0.0012338663 after 1655 LBFGS steps Proposed step size: 0.0001541906 New energy: -10089.8735752665 LBFGS step = 0.000154191 Function value and RMS = -10089.8735752665 0.0004513589 after 1656 LBFGS steps Proposed step size: 0.0001905078 New energy: -10089.8735759258 LBFGS step = 0.000190508 Function value and RMS = -10089.8735759258 0.0004440365 after 1657 LBFGS steps Proposed step size: 0.0008352936 New energy: -10089.8735767910 LBFGS step = 0.000835294 Function value and RMS = -10089.8735767910 0.0005573920 after 1658 LBFGS steps Proposed step size: 0.0017935024 New energy: -10089.8735780511 LBFGS step = 0.001793502 Function value and RMS = -10089.8735780511 0.0008788265 after 1659 LBFGS steps Proposed step size: 0.0024158879 New energy: -10089.8735792935 LBFGS step = 0.002415888 Function value and RMS = -10089.8735792935 0.0005798871 after 1660 LBFGS steps Proposed step size: 0.0009052035 New energy: -10089.8735801140 LBFGS step = 0.000905204 Function value and RMS = -10089.8735801140 0.0004314900 after 1661 LBFGS steps Proposed step size: 0.0013249990 New energy: -10089.8735811794 LBFGS step = 0.001324999 Function value and RMS = -10089.8735811794 0.0006201168 after 1662 LBFGS steps Proposed step size: 0.0011412600 New energy: -10089.8735819831 LBFGS step = 0.001141260 Function value and RMS = -10089.8735819831 0.0007183846 after 1663 LBFGS steps Proposed step size: 0.0012876688 New energy: -10089.8735830924 LBFGS step = 0.001287669 Function value and RMS = -10089.8735830924 0.0005614946 after 1664 LBFGS steps Proposed step size: 0.0019225737 New energy: -10089.8735841066 LBFGS step = 0.001922574 Function value and RMS = -10089.8735841066 0.0008462100 after 1665 LBFGS steps Proposed step size: 0.0005997156 New energy: -10089.8735849448 LBFGS step = 0.000599716 Function value and RMS = -10089.8735849448 0.0005341020 after 1666 LBFGS steps Proposed step size: 0.0003237418 New energy: -10089.8735855119 LBFGS step = 0.000323742 Function value and RMS = -10089.8735855119 0.0005126951 after 1667 LBFGS steps Proposed step size: 0.0014448046 New energy: -10089.8735868698 LBFGS step = 0.001444805 Function value and RMS = -10089.8735868698 0.0005960441 after 1668 LBFGS steps Proposed step size: 0.0019466401 New energy: -10089.8735873345 LBFGS step = 0.001946640 Function value and RMS = -10089.8735873345 0.0011586686 after 1669 LBFGS steps Proposed step size: 0.0004149844 New energy: -10089.8735883515 LBFGS step = 0.000414984 Function value and RMS = -10089.8735883515 0.0005291889 after 1670 LBFGS steps Proposed step size: 0.0007837418 New energy: -10089.8735890146 LBFGS step = 0.000783742 Function value and RMS = -10089.8735890146 0.0004063943 after 1671 LBFGS steps Proposed step size: 0.0010328749 New energy: -10089.8735897532 LBFGS step = 0.001032875 Function value and RMS = -10089.8735897532 0.0005118339 after 1672 LBFGS steps Proposed step size: 0.0014946417 New energy: -10089.8735910160 LBFGS step = 0.001494642 Function value and RMS = -10089.8735910160 0.0005513597 after 1673 LBFGS steps Proposed step size: 0.0036718900 New energy: -10089.8735886291 LBFGS step = 0.003671890 Function value and RMS = -10089.8735886291 0.0026284410 after 1674 LBFGS steps Proposed step size: 0.0010670110 New energy: -10089.8735926701 LBFGS step = 0.001067011 Function value and RMS = -10089.8735926701 0.0004525175 after 1675 LBFGS steps Proposed step size: 0.0000447558 New energy: -10089.8735931944 LBFGS step = 0.000044756 Function value and RMS = -10089.8735931944 0.0003370514 after 1676 LBFGS steps Proposed step size: 0.0006685210 New energy: -10089.8735941006 LBFGS step = 0.000668521 Function value and RMS = -10089.8735941006 0.0004238007 after 1677 LBFGS steps Proposed step size: 0.0010951626 New energy: -10089.8735950757 LBFGS step = 0.001095163 Function value and RMS = -10089.8735950757 0.0005331374 after 1678 LBFGS steps Proposed step size: 0.0034026622 New energy: -10089.8735951791 LBFGS step = 0.003402662 Function value and RMS = -10089.8735951791 0.0014348065 after 1679 LBFGS steps Proposed step size: 0.0003953929 New energy: -10089.8735968778 LBFGS step = 0.000395393 Function value and RMS = -10089.8735968778 0.0003815456 after 1680 LBFGS steps Proposed step size: 0.0000575046 New energy: -10089.8735971944 LBFGS step = 0.000057505 Function value and RMS = -10089.8735971944 0.0003557807 after 1681 LBFGS steps Proposed step size: 0.0007714698 New energy: -10089.8735980140 LBFGS step = 0.000771470 Function value and RMS = -10089.8735980140 0.0004716427 after 1682 LBFGS steps Proposed step size: 0.0016677955 New energy: -10089.8735986901 LBFGS step = 0.001667795 Function value and RMS = -10089.8735986901 0.0011574719 after 1683 LBFGS steps Proposed step size: 0.0008626475 New energy: -10089.8735998115 LBFGS step = 0.000862648 Function value and RMS = -10089.8735998115 0.0005079450 after 1684 LBFGS steps Proposed step size: 0.0008301348 New energy: -10089.8736004978 LBFGS step = 0.000830135 Function value and RMS = -10089.8736004978 0.0004042058 after 1685 LBFGS steps Proposed step size: 0.0011093411 New energy: -10089.8736013267 LBFGS step = 0.001109341 Function value and RMS = -10089.8736013267 0.0005037328 after 1686 LBFGS steps Proposed step size: 0.0017701279 New energy: -10089.8736026874 LBFGS step = 0.001770128 Function value and RMS = -10089.8736026874 0.0006266986 after 1687 LBFGS steps Proposed step size: 0.0034887589 New energy: -10089.8736024192 LBFGS step = 0.003488759 Function value and RMS = -10089.8736024192 0.0016972837 after 1688 LBFGS steps Proposed step size: 0.0006970172 New energy: -10089.8736046180 LBFGS step = 0.000697017 Function value and RMS = -10089.8736046180 0.0004481902 after 1689 LBFGS steps Proposed step size: 0.0001369620 New energy: -10089.8736051302 LBFGS step = 0.000136962 Function value and RMS = -10089.8736051302 0.0003813924 after 1690 LBFGS steps Proposed step size: 0.0005264101 New energy: -10089.8736059917 LBFGS step = 0.000526410 Function value and RMS = -10089.8736059917 0.0005296847 after 1691 LBFGS steps Proposed step size: 0.0014649718 New energy: -10089.8736071857 LBFGS step = 0.001464972 Function value and RMS = -10089.8736071857 0.0007978336 after 1692 LBFGS steps Proposed step size: 0.0026318231 New energy: -10089.8736083787 LBFGS step = 0.002631823 Function value and RMS = -10089.8736083787 0.0006974690 after 1693 LBFGS steps Proposed step size: 0.0011651291 New energy: -10089.8736094367 LBFGS step = 0.001165129 Function value and RMS = -10089.8736094367 0.0004294352 after 1694 LBFGS steps Proposed step size: 0.0014818844 New energy: -10089.8736104472 LBFGS step = 0.001481884 Function value and RMS = -10089.8736104472 0.0005444462 after 1695 LBFGS steps Proposed step size: 0.0009725487 New energy: -10089.8736110702 LBFGS step = 0.000972549 Function value and RMS = -10089.8736110702 0.0006837330 after 1696 LBFGS steps Proposed step size: 0.0010923465 New energy: -10089.8736121692 LBFGS step = 0.001092346 Function value and RMS = -10089.8736121692 0.0005697107 after 1697 LBFGS steps Proposed step size: 0.0023047726 New energy: -10089.8736128733 LBFGS step = 0.002304773 Function value and RMS = -10089.8736128733 0.0013692653 after 1698 LBFGS steps Proposed step size: 0.0002121878 New energy: -10089.8736142153 LBFGS step = 0.000212188 Function value and RMS = -10089.8736142153 0.0004393295 after 1699 LBFGS steps Proposed step size: 0.0000529459 New energy: -10089.8736146912 LBFGS step = 0.000052946 Function value and RMS = -10089.8736146912 0.0003819488 after 1700 LBFGS steps Proposed step size: 0.0008689586 New energy: -10089.8736156486 LBFGS step = 0.000868959 Function value and RMS = -10089.8736156486 0.0004864209 after 1701 LBFGS steps Proposed step size: 0.0018025154 New energy: -10089.8736158218 LBFGS step = 0.001802515 Function value and RMS = -10089.8736158218 0.0013415410 after 1702 LBFGS steps Proposed step size: 0.0003008333 New energy: -10089.8736170419 LBFGS step = 0.000300833 Function value and RMS = -10089.8736170419 0.0005028165 after 1703 LBFGS steps Proposed step size: 0.0006475069 New energy: -10089.8736175438 LBFGS step = 0.000647507 Function value and RMS = -10089.8736175438 0.0003541581 after 1704 LBFGS steps Proposed step size: 0.0010961540 New energy: -10089.8736182768 LBFGS step = 0.001096154 Function value and RMS = -10089.8736182768 0.0004556721 after 1705 LBFGS steps Proposed step size: 0.0010805756 New energy: -10089.8736192062 LBFGS step = 0.001080576 Function value and RMS = -10089.8736192062 0.0004800663 after 1706 LBFGS steps Proposed step size: 0.0028009002 New energy: -10089.8736190842 LBFGS step = 0.002800900 Function value and RMS = -10089.8736190842 0.0017980125 after 1707 LBFGS steps Proposed step size: 0.0003267695 New energy: -10089.8736210689 LBFGS step = 0.000326770 Function value and RMS = -10089.8736210689 0.0004464540 after 1708 LBFGS steps Proposed step size: 0.0001783570 New energy: -10089.8736216007 LBFGS step = 0.000178357 Function value and RMS = -10089.8736216007 0.0003027072 after 1709 LBFGS steps Proposed step size: 0.0004514083 New energy: -10089.8736223178 LBFGS step = 0.000451408 Function value and RMS = -10089.8736223178 0.0004064322 after 1710 LBFGS steps Proposed step size: 0.0009960019 New energy: -10089.8736232938 LBFGS step = 0.000996002 Function value and RMS = -10089.8736232938 0.0005247041 after 1711 LBFGS steps Proposed step size: 0.0031308256 New energy: -10089.8736233516 LBFGS step = 0.003130826 Function value and RMS = -10089.8736233516 0.0015085742 after 1712 LBFGS steps Proposed step size: 0.0001097724 New energy: -10089.8736252142 LBFGS step = 0.000109772 Function value and RMS = -10089.8736252142 0.0003861819 after 1713 LBFGS steps Proposed step size: 0.0001636235 New energy: -10089.8736256221 LBFGS step = 0.000163624 Function value and RMS = -10089.8736256221 0.0003548979 after 1714 LBFGS steps Proposed step size: 0.0008137973 New energy: -10089.8736264715 LBFGS step = 0.000813797 Function value and RMS = -10089.8736264715 0.0004726437 after 1715 LBFGS steps Proposed step size: 0.0016520923 New energy: -10089.8736268617 LBFGS step = 0.001652092 Function value and RMS = -10089.8736268617 0.0013161086 after 1716 LBFGS steps Proposed step size: 0.0004171731 New energy: -10089.8736281199 LBFGS step = 0.000417173 Function value and RMS = -10089.8736281199 0.0004945256 after 1717 LBFGS steps Proposed step size: 0.0004296542 New energy: -10089.8736287253 LBFGS step = 0.000429654 Function value and RMS = -10089.8736287253 0.0003707806 after 1718 LBFGS steps Proposed step size: 0.0007579715 New energy: -10089.8736295160 LBFGS step = 0.000757971 Function value and RMS = -10089.8736295160 0.0004587682 after 1719 LBFGS steps Proposed step size: 0.0012630939 New energy: -10089.8736305712 LBFGS step = 0.001263094 Function value and RMS = -10089.8736305712 0.0005610361 after 1720 LBFGS steps Proposed step size: 0.0031536427 New energy: -10089.8736300524 LBFGS step = 0.003153643 Function value and RMS = -10089.8736300524 0.0018451554 after 1721 LBFGS steps Proposed step size: 0.0006246309 New energy: -10089.8736324087 LBFGS step = 0.000624631 Function value and RMS = -10089.8736324087 0.0004177895 after 1722 LBFGS steps Proposed step size: 0.0000578689 New energy: -10089.8736327952 LBFGS step = 0.000057869 Function value and RMS = -10089.8736327952 0.0003465929 after 1723 LBFGS steps Proposed step size: 0.0005240682 New energy: -10089.8736336892 LBFGS step = 0.000524068 Function value and RMS = -10089.8736336892 0.0004470364 after 1724 LBFGS steps Proposed step size: 0.0011833911 New energy: -10089.8736347388 LBFGS step = 0.001183391 Function value and RMS = -10089.8736347388 0.0006391954 after 1725 LBFGS steps Proposed step size: 0.0027544151 New energy: -10089.8736354029 LBFGS step = 0.002754415 Function value and RMS = -10089.8736354029 0.0011592219 after 1726 LBFGS steps Proposed step size: 0.0001104701 New energy: -10089.8736366481 LBFGS step = 0.000110470 Function value and RMS = -10089.8736366481 0.0004122482 after 1727 LBFGS steps Proposed step size: 0.0003091100 New energy: -10089.8736371594 LBFGS step = 0.000309110 Function value and RMS = -10089.8736371594 0.0003969823 after 1728 LBFGS steps Proposed step size: 0.0007339446 New energy: -10089.8736378551 LBFGS step = 0.000733945 Function value and RMS = -10089.8736378551 0.0004969671 after 1729 LBFGS steps Proposed step size: 0.0015489528 New energy: -10089.8736388888 LBFGS step = 0.001548953 Function value and RMS = -10089.8736388888 0.0009379395 after 1730 LBFGS steps Proposed step size: 0.0015318093 New energy: -10089.8736400520 LBFGS step = 0.001531809 Function value and RMS = -10089.8736400520 0.0005359171 after 1731 LBFGS steps Proposed step size: 0.0004899680 New energy: -10089.8736407487 LBFGS step = 0.000489968 Function value and RMS = -10089.8736407487 0.0004045672 after 1732 LBFGS steps Proposed step size: 0.0008604777 New energy: -10089.8736418169 LBFGS step = 0.000860478 Function value and RMS = -10089.8736418169 0.0005999127 after 1733 LBFGS steps Proposed step size: 0.0010490491 New energy: -10089.8736425359 LBFGS step = 0.001049049 Function value and RMS = -10089.8736425359 0.0007881657 after 1734 LBFGS steps Proposed step size: 0.0005900639 New energy: -10089.8736433135 LBFGS step = 0.000590064 Function value and RMS = -10089.8736433135 0.0005725182 after 1735 LBFGS steps Proposed step size: 0.0017917590 New energy: -10089.8736448465 LBFGS step = 0.001791759 Function value and RMS = -10089.8736448465 0.0005661148 after 1736 LBFGS steps Proposed step size: 0.0009677259 New energy: -10089.8736453308 LBFGS step = 0.000967726 Function value and RMS = -10089.8736453308 0.0007815466 after 1737 LBFGS steps Proposed step size: 0.0002593766 New energy: -10089.8736459715 LBFGS step = 0.000259377 Function value and RMS = -10089.8736459715 0.0005658856 after 1738 LBFGS steps Proposed step size: 0.0014492012 New energy: -10089.8736476423 LBFGS step = 0.001449201 Function value and RMS = -10089.8736476423 0.0004447507 after 1739 LBFGS steps Proposed step size: 0.0007536630 New energy: -10089.8736483436 LBFGS step = 0.000753663 Function value and RMS = -10089.8736483436 0.0004930408 after 1740 LBFGS steps Proposed step size: 0.0026402407 New energy: -10089.8736494435 LBFGS step = 0.002640241 Function value and RMS = -10089.8736494435 0.0008778844 after 1741 LBFGS steps Proposed step size: 0.0002937838 New energy: -10089.8736504540 LBFGS step = 0.000293784 Function value and RMS = -10089.8736504540 0.0004838964 after 1742 LBFGS steps Proposed step size: 0.0000396342 New energy: -10089.8736511013 LBFGS step = 0.000039634 Function value and RMS = -10089.8736511013 0.0004608942 after 1743 LBFGS steps Proposed step size: 0.0006446844 New energy: -10089.8736520000 LBFGS step = 0.000644684 Function value and RMS = -10089.8736520000 0.0006234507 after 1744 LBFGS steps Proposed step size: 0.0014641387 New energy: -10089.8736529667 LBFGS step = 0.001464139 Function value and RMS = -10089.8736529667 0.0008918103 after 1745 LBFGS steps Proposed step size: 0.0003701749 New energy: -10089.8736536708 LBFGS step = 0.000370175 Function value and RMS = -10089.8736536708 0.0004316287 after 1746 LBFGS steps Proposed step size: 0.0008144991 New energy: -10089.8736542696 LBFGS step = 0.000814499 Function value and RMS = -10089.8736542696 0.0003861075 after 1747 LBFGS steps Proposed step size: 0.0007271803 New energy: -10089.8736548284 LBFGS step = 0.000727180 Function value and RMS = -10089.8736548284 0.0004526156 after 1748 LBFGS steps Proposed step size: 0.0015007236 New energy: -10089.8736560559 LBFGS step = 0.001500724 Function value and RMS = -10089.8736560559 0.0008897373 after 1749 LBFGS steps Proposed step size: 0.0014839615 New energy: -10089.8736569816 LBFGS step = 0.001483962 Function value and RMS = -10089.8736569816 0.0005290628 after 1750 LBFGS steps Proposed step size: 0.0000985387 New energy: -10089.8736575712 LBFGS step = 0.000098539 Function value and RMS = -10089.8736575712 0.0003574040 after 1751 LBFGS steps Proposed step size: 0.0001406264 New energy: -10089.8736585043 LBFGS step = 0.000140626 Function value and RMS = -10089.8736585043 0.0004812604 after 1752 LBFGS steps Proposed step size: 0.0009617668 New energy: -10089.8736591022 LBFGS step = 0.000961767 Function value and RMS = -10089.8736591022 0.0007524348 after 1753 LBFGS steps Proposed step size: 0.0008082137 New energy: -10089.8736598454 LBFGS step = 0.000808214 Function value and RMS = -10089.8736598454 0.0005252346 after 1754 LBFGS steps Proposed step size: 0.0017074685 New energy: -10089.8736608177 LBFGS step = 0.001707469 Function value and RMS = -10089.8736608177 0.0004872061 after 1755 LBFGS steps Proposed step size: 0.0010322448 New energy: -10089.8736614678 LBFGS step = 0.001032245 Function value and RMS = -10089.8736614678 0.0005590213 after 1756 LBFGS steps Proposed step size: 0.0005064195 New energy: -10089.8736619940 LBFGS step = 0.000506420 Function value and RMS = -10089.8736619940 0.0005026746 after 1757 LBFGS steps Proposed step size: 0.0015926231 New energy: -10089.8736624643 LBFGS step = 0.001592623 Function value and RMS = -10089.8736624643 0.0014402149 after 1758 LBFGS steps Proposed step size: 0.0000701717 New energy: -10089.8736638948 LBFGS step = 0.000070172 Function value and RMS = -10089.8736638948 0.0004014082 after 1759 LBFGS steps Proposed step size: 0.0000819184 New energy: -10089.8736642553 LBFGS step = 0.000081918 Function value and RMS = -10089.8736642553 0.0003509335 after 1760 LBFGS steps Proposed step size: 0.0008573046 New energy: -10089.8736654650 LBFGS step = 0.000857305 Function value and RMS = -10089.8736654650 0.0004790144 after 1761 LBFGS steps Proposed step size: 0.0019063094 New energy: -10089.8736651521 LBFGS step = 0.001906309 Function value and RMS = -10089.8736651521 0.0014966747 after 1762 LBFGS steps Proposed step size: 0.0000362114 New energy: -10089.8736665677 LBFGS step = 0.000036211 Function value and RMS = -10089.8736665677 0.0004627169 after 1763 LBFGS steps Proposed step size: 0.0004487186 New energy: -10089.8736669831 LBFGS step = 0.000448719 Function value and RMS = -10089.8736669831 0.0003233869 after 1764 LBFGS steps Proposed step size: 0.0011545576 New energy: -10089.8736678148 LBFGS step = 0.001154558 Function value and RMS = -10089.8736678148 0.0004427102 after 1765 LBFGS steps Proposed step size: 0.0009499377 New energy: -10089.8736685729 LBFGS step = 0.000949938 Function value and RMS = -10089.8736685729 0.0004924278 after 1766 LBFGS steps Proposed step size: 0.0027225713 New energy: -10089.8736678688 LBFGS step = 0.002722571 Function value and RMS = -10089.8736678688 0.0019914210 after 1767 LBFGS steps Proposed step size: 0.0006682362 New energy: -10089.8736702949 LBFGS step = 0.000668236 Function value and RMS = -10089.8736702949 0.0004445958 after 1768 LBFGS steps Proposed step size: 0.0001629471 New energy: -10089.8736706795 LBFGS step = 0.000162947 Function value and RMS = -10089.8736706795 0.0003145733 after 1769 LBFGS steps Proposed step size: 0.0004369153 New energy: -10089.8736715699 LBFGS step = 0.000436915 Function value and RMS = -10089.8736715699 0.0004271159 after 1770 LBFGS steps Proposed step size: 0.0010146746 New energy: -10089.8736724798 LBFGS step = 0.001014675 Function value and RMS = -10089.8736724798 0.0005206107 after 1771 LBFGS steps Proposed step size: 0.0032500626 New energy: -10089.8736721482 LBFGS step = 0.003250063 Function value and RMS = -10089.8736721482 0.0016768116 after 1772 LBFGS steps Proposed step size: 0.0003739497 New energy: -10089.8736741748 LBFGS step = 0.000373950 Function value and RMS = -10089.8736741748 0.0003660035 after 1773 LBFGS steps Proposed step size: 0.0001088768 New energy: -10089.8736744625 LBFGS step = 0.000108877 Function value and RMS = -10089.8736744625 0.0003205612 after 1774 LBFGS steps Proposed step size: 0.0006881195 New energy: -10089.8736752775 LBFGS step = 0.000688120 Function value and RMS = -10089.8736752775 0.0004109097 after 1775 LBFGS steps Proposed step size: 0.0012074426 New energy: -10089.8736757413 LBFGS step = 0.001207443 Function value and RMS = -10089.8736757413 0.0010576577 after 1776 LBFGS steps Proposed step size: 0.0006068980 New energy: -10089.8736767443 LBFGS step = 0.000606898 Function value and RMS = -10089.8736767443 0.0004622088 after 1777 LBFGS steps Proposed step size: 0.0005585502 New energy: -10089.8736773375 LBFGS step = 0.000558550 Function value and RMS = -10089.8736773375 0.0003617935 after 1778 LBFGS steps Proposed step size: 0.0007468396 New energy: -10089.8736780230 LBFGS step = 0.000746840 Function value and RMS = -10089.8736780230 0.0004468946 after 1779 LBFGS steps Proposed step size: 0.0012680128 New energy: -10089.8736790819 LBFGS step = 0.001268013 Function value and RMS = -10089.8736790819 0.0005721790 after 1780 LBFGS steps Proposed step size: 0.0026064331 New energy: -10089.8736786675 LBFGS step = 0.002606433 Function value and RMS = -10089.8736786675 0.0015541538 after 1781 LBFGS steps Proposed step size: 0.0006998519 New energy: -10089.8736805059 LBFGS step = 0.000699852 Function value and RMS = -10089.8736805059 0.0003630604 after 1782 LBFGS steps Proposed step size: 0.0000992304 New energy: -10089.8736808002 LBFGS step = 0.000099230 Function value and RMS = -10089.8736808002 0.0003134809 after 1783 LBFGS steps Proposed step size: 0.0002996549 New energy: -10089.8736814540 LBFGS step = 0.000299655 Function value and RMS = -10089.8736814540 0.0004161926 after 1784 LBFGS steps Proposed step size: 0.0008881933 New energy: -10089.8736824952 LBFGS step = 0.000888193 Function value and RMS = -10089.8736824952 0.0006051724 after 1785 LBFGS steps Proposed step size: 0.0019683456 New energy: -10089.8736831648 LBFGS step = 0.001968346 Function value and RMS = -10089.8736831648 0.0008154489 after 1786 LBFGS steps Proposed step size: 0.0005228307 New energy: -10089.8736840384 LBFGS step = 0.000522831 Function value and RMS = -10089.8736840384 0.0004063545 after 1787 LBFGS steps Proposed step size: 0.0007129576 New energy: -10089.8736846894 LBFGS step = 0.000712958 Function value and RMS = -10089.8736846894 0.0004512008 after 1788 LBFGS steps Proposed step size: 0.0007840414 New energy: -10089.8736854754 LBFGS step = 0.000784041 Function value and RMS = -10089.8736854754 0.0005434289 after 1789 LBFGS steps Proposed step size: 0.0018690148 New energy: -10089.8736861581 LBFGS step = 0.001869015 Function value and RMS = -10089.8736861581 0.0011819889 after 1790 LBFGS steps Proposed step size: 0.0003738279 New energy: -10089.8736872729 LBFGS step = 0.000373828 Function value and RMS = -10089.8736872729 0.0004379965 after 1791 LBFGS steps Proposed step size: 0.0001378239 New energy: -10089.8736877721 LBFGS step = 0.000137824 Function value and RMS = -10089.8736877721 0.0003851652 after 1792 LBFGS steps Proposed step size: 0.0004990943 New energy: -10089.8736885767 LBFGS step = 0.000499094 Function value and RMS = -10089.8736885767 0.0004988853 after 1793 LBFGS steps Proposed step size: 0.0012477869 New energy: -10089.8736895444 LBFGS step = 0.001247787 Function value and RMS = -10089.8736895444 0.0007253722 after 1794 LBFGS steps Proposed step size: 0.0019136735 New energy: -10089.8736904301 LBFGS step = 0.001913674 Function value and RMS = -10089.8736904301 0.0006537047 after 1795 LBFGS steps Proposed step size: 0.0004157309 New energy: -10089.8736911966 LBFGS step = 0.000415731 Function value and RMS = -10089.8736911966 0.0003669027 after 1796 LBFGS steps Proposed step size: 0.0006035642 New energy: -10089.8736918494 LBFGS step = 0.000603564 Function value and RMS = -10089.8736918494 0.0004515856 after 1797 LBFGS steps Proposed step size: 0.0005996456 New energy: -10089.8736924762 LBFGS step = 0.000599646 Function value and RMS = -10089.8736924762 0.0005537900 after 1798 LBFGS steps Proposed step size: 0.0013965932 New energy: -10089.8736934476 LBFGS step = 0.001396593 Function value and RMS = -10089.8736934476 0.0005661002 after 1799 LBFGS steps Proposed step size: 0.0009842684 New energy: -10089.8736942550 LBFGS step = 0.000984268 Function value and RMS = -10089.8736942550 0.0006559594 after 1800 LBFGS steps Proposed step size: 0.0003773557 New energy: -10089.8736949395 LBFGS step = 0.000377356 Function value and RMS = -10089.8736949395 0.0004555349 after 1801 LBFGS steps Proposed step size: 0.0004513845 New energy: -10089.8736956120 LBFGS step = 0.000451385 Function value and RMS = -10089.8736956120 0.0004396920 after 1802 LBFGS steps Proposed step size: 0.0008964382 New energy: -10089.8736962853 LBFGS step = 0.000896438 Function value and RMS = -10089.8736962853 0.0006350654 after 1803 LBFGS steps Proposed step size: 0.0011800956 New energy: -10089.8736972297 LBFGS step = 0.001180096 Function value and RMS = -10089.8736972297 0.0004828422 after 1804 LBFGS steps Proposed step size: 0.0008232438 New energy: -10089.8736978984 LBFGS step = 0.000823244 Function value and RMS = -10089.8736978984 0.0004310476 after 1805 LBFGS steps Proposed step size: 0.0013198597 New energy: -10089.8736984981 LBFGS step = 0.001319860 Function value and RMS = -10089.8736984981 0.0006282031 after 1806 LBFGS steps Proposed step size: 0.0006729665 New energy: -10089.8736990951 LBFGS step = 0.000672967 Function value and RMS = -10089.8736990951 0.0005700558 after 1807 LBFGS steps Proposed step size: 0.0003008942 New energy: -10089.8736998085 LBFGS step = 0.000300894 Function value and RMS = -10089.8736998085 0.0004492283 after 1808 LBFGS steps Proposed step size: 0.0008461887 New energy: -10089.8737005759 LBFGS step = 0.000846189 Function value and RMS = -10089.8737005759 0.0006332554 after 1809 LBFGS steps Proposed step size: 0.0006775739 New energy: -10089.8737012949 LBFGS step = 0.000677574 Function value and RMS = -10089.8737012949 0.0006044948 after 1810 LBFGS steps Proposed step size: 0.0005566570 New energy: -10089.8737020269 LBFGS step = 0.000556657 Function value and RMS = -10089.8737020269 0.0005353439 after 1811 LBFGS steps Proposed step size: 0.0019033939 New energy: -10089.8737031622 LBFGS step = 0.001903394 Function value and RMS = -10089.8737031622 0.0008076653 after 1812 LBFGS steps Proposed step size: 0.0011060877 New energy: -10089.8737037005 LBFGS step = 0.001106088 Function value and RMS = -10089.8737037005 0.0008319842 after 1813 LBFGS steps Proposed step size: 0.0003245629 New energy: -10089.8737042909 LBFGS step = 0.000324563 Function value and RMS = -10089.8737042909 0.0004139157 after 1814 LBFGS steps Proposed step size: 0.0000622081 New energy: -10089.8737048479 LBFGS step = 0.000062208 Function value and RMS = -10089.8737048479 0.0003224152 after 1815 LBFGS steps Proposed step size: 0.0005349072 New energy: -10089.8737054570 LBFGS step = 0.000534907 Function value and RMS = -10089.8737054570 0.0004436215 after 1816 LBFGS steps Proposed step size: 0.0010246252 New energy: -10089.8737064051 LBFGS step = 0.001024625 Function value and RMS = -10089.8737064051 0.0005206793 after 1817 LBFGS steps Proposed step size: 0.0032241049 New energy: -10089.8737052083 LBFGS step = 0.003224105 Function value and RMS = -10089.8737052083 0.0020959277 after 1818 LBFGS steps Proposed step size: 0.0007900506 New energy: -10089.8737080116 LBFGS step = 0.000790051 Function value and RMS = -10089.8737080116 0.0004010277 after 1819 LBFGS steps Proposed step size: 0.0000794756 New energy: -10089.8737083124 LBFGS step = 0.000079476 Function value and RMS = -10089.8737083124 0.0003210290 after 1820 LBFGS steps Proposed step size: 0.0007450119 New energy: -10089.8737092372 LBFGS step = 0.000745012 Function value and RMS = -10089.8737092372 0.0004288918 after 1821 LBFGS steps Proposed step size: 0.0010748480 New energy: -10089.8737100400 LBFGS step = 0.001074848 Function value and RMS = -10089.8737100400 0.0007374999 after 1822 LBFGS steps Proposed step size: 0.0017478744 New energy: -10089.8737112274 LBFGS step = 0.001747874 Function value and RMS = -10089.8737112274 0.0005359959 after 1823 LBFGS steps Proposed step size: 0.0008640784 New energy: -10089.8737121327 LBFGS step = 0.000864078 Function value and RMS = -10089.8737121327 0.0004041342 after 1824 LBFGS steps Proposed step size: 0.0012220004 New energy: -10089.8737131180 LBFGS step = 0.001222000 Function value and RMS = -10089.8737131180 0.0007439308 after 1825 LBFGS steps Proposed step size: 0.0006607054 New energy: -10089.8737139255 LBFGS step = 0.000660705 Function value and RMS = -10089.8737139255 0.0005859719 after 1826 LBFGS steps Proposed step size: 0.0004034196 New energy: -10089.8737145020 LBFGS step = 0.000403420 Function value and RMS = -10089.8737145020 0.0005062479 after 1827 LBFGS steps Proposed step size: 0.0015549285 New energy: -10089.8737159446 LBFGS step = 0.001554928 Function value and RMS = -10089.8737159446 0.0007148817 after 1828 LBFGS steps Proposed step size: 0.0018212750 New energy: -10089.8737165397 LBFGS step = 0.001821275 Function value and RMS = -10089.8737165397 0.0008271151 after 1829 LBFGS steps Proposed step size: 0.0000616083 New energy: -10089.8737170445 LBFGS step = 0.000061608 Function value and RMS = -10089.8737170445 0.0004798677 after 1830 LBFGS steps Proposed step size: 0.0007548973 New energy: -10089.8737181406 LBFGS step = 0.000754897 Function value and RMS = -10089.8737181406 0.0004217025 after 1831 LBFGS steps Proposed step size: 0.0008823178 New energy: -10089.8737186957 LBFGS step = 0.000882318 Function value and RMS = -10089.8737186957 0.0004844620 after 1832 LBFGS steps Proposed step size: 0.0019604554 New energy: -10089.8737200378 LBFGS step = 0.001960455 Function value and RMS = -10089.8737200378 0.0007839792 after 1833 LBFGS steps Proposed step size: 0.0027516117 New energy: -10089.8737206263 LBFGS step = 0.002751612 Function value and RMS = -10089.8737206263 0.0009489365 after 1834 LBFGS steps Proposed step size: 0.0005590189 New energy: -10089.8737216536 LBFGS step = 0.000559019 Function value and RMS = -10089.8737216536 0.0003627260 after 1835 LBFGS steps Proposed step size: 0.0001034431 New energy: -10089.8737221109 LBFGS step = 0.000103443 Function value and RMS = -10089.8737221109 0.0003591477 after 1836 LBFGS steps Proposed step size: 0.0004179615 New energy: -10089.8737227442 LBFGS step = 0.000417961 Function value and RMS = -10089.8737227442 0.0004805515 after 1837 LBFGS steps Proposed step size: 0.0013479938 New energy: -10089.8737234185 LBFGS step = 0.001347994 Function value and RMS = -10089.8737234185 0.0010277332 after 1838 LBFGS steps Proposed step size: 0.0009354420 New energy: -10089.8737244327 LBFGS step = 0.000935442 Function value and RMS = -10089.8737244327 0.0004554767 after 1839 LBFGS steps Proposed step size: 0.0008490242 New energy: -10089.8737250483 LBFGS step = 0.000849024 Function value and RMS = -10089.8737250483 0.0003744546 after 1840 LBFGS steps Proposed step size: 0.0010541069 New energy: -10089.8737256322 LBFGS step = 0.001054107 Function value and RMS = -10089.8737256322 0.0004659282 after 1841 LBFGS steps Proposed step size: 0.0013946435 New energy: -10089.8737265849 LBFGS step = 0.001394643 Function value and RMS = -10089.8737265849 0.0007954921 after 1842 LBFGS steps Proposed step size: 0.0013885154 New energy: -10089.8737274967 LBFGS step = 0.001388515 Function value and RMS = -10089.8737274967 0.0005098655 after 1843 LBFGS steps Proposed step size: 0.0001985185 New energy: -10089.8737282455 LBFGS step = 0.000198519 Function value and RMS = -10089.8737282455 0.0003784222 after 1844 LBFGS steps Proposed step size: 0.0003172563 New energy: -10089.8737290865 LBFGS step = 0.000317256 Function value and RMS = -10089.8737290865 0.0006149888 after 1845 LBFGS steps Proposed step size: 0.0006258648 New energy: -10089.8737295698 LBFGS step = 0.000625865 Function value and RMS = -10089.8737295698 0.0006375088 after 1846 LBFGS steps Proposed step size: 0.0006640761 New energy: -10089.8737301752 LBFGS step = 0.000664076 Function value and RMS = -10089.8737301752 0.0004929168 after 1847 LBFGS steps Proposed step size: 0.0020698341 New energy: -10089.8737311149 LBFGS step = 0.002069834 Function value and RMS = -10089.8737311149 0.0006617606 after 1848 LBFGS steps Proposed step size: 0.0009019259 New energy: -10089.8737316858 LBFGS step = 0.000901926 Function value and RMS = -10089.8737316858 0.0005923651 after 1849 LBFGS steps Proposed step size: 0.0001189221 New energy: -10089.8737320965 LBFGS step = 0.000118922 Function value and RMS = -10089.8737320965 0.0004852870 after 1850 LBFGS steps Proposed step size: 0.0012930143 New energy: -10089.8737337450 LBFGS step = 0.001293014 Function value and RMS = -10089.8737337450 0.0006018031 after 1851 LBFGS steps Proposed step size: 0.0011830606 New energy: -10089.8737338604 LBFGS step = 0.001183061 Function value and RMS = -10089.8737338604 0.0009986671 after 1852 LBFGS steps Proposed step size: 0.0001299423 New energy: -10089.8737345655 LBFGS step = 0.000129942 Function value and RMS = -10089.8737345655 0.0004609569 after 1853 LBFGS steps Proposed step size: 0.0003274067 New energy: -10089.8737350944 LBFGS step = 0.000327407 Function value and RMS = -10089.8737350944 0.0003150843 after 1854 LBFGS steps Proposed step size: 0.0009916489 New energy: -10089.8737357650 LBFGS step = 0.000991649 Function value and RMS = -10089.8737357650 0.0004886626 after 1855 LBFGS steps Proposed step size: 0.0012360892 New energy: -10089.8737366460 LBFGS step = 0.001236089 Function value and RMS = -10089.8737366460 0.0005240484 after 1856 LBFGS steps Proposed step size: 0.0023218243 New energy: -10089.8737368975 LBFGS step = 0.002321824 Function value and RMS = -10089.8737368975 0.0017943355 after 1857 LBFGS steps Proposed step size: 0.0009737334 New energy: -10089.8737387648 LBFGS step = 0.000973733 Function value and RMS = -10089.8737387648 0.0005100933 after 1858 LBFGS steps Proposed step size: 0.0000419225 New energy: -10089.8737393077 LBFGS step = 0.000041922 Function value and RMS = -10089.8737393077 0.0003253296 after 1859 LBFGS steps Proposed step size: 0.0003974068 New energy: -10089.8737402521 LBFGS step = 0.000397407 Function value and RMS = -10089.8737402521 0.0004125934 after 1860 LBFGS steps Proposed step size: 0.0008449562 New energy: -10089.8737410847 LBFGS step = 0.000844956 Function value and RMS = -10089.8737410847 0.0005025117 after 1861 LBFGS steps Proposed step size: 0.0022007883 New energy: -10089.8737416221 LBFGS step = 0.002200788 Function value and RMS = -10089.8737416221 0.0012487988 after 1862 LBFGS steps Proposed step size: 0.0005867912 New energy: -10089.8737430871 LBFGS step = 0.000586791 Function value and RMS = -10089.8737430871 0.0004040466 after 1863 LBFGS steps Proposed step size: 0.0001720834 New energy: -10089.8737434866 LBFGS step = 0.000172083 Function value and RMS = -10089.8737434866 0.0003833454 after 1864 LBFGS steps Proposed step size: 0.0007920428 New energy: -10089.8737444356 LBFGS step = 0.000792043 Function value and RMS = -10089.8737444356 0.0005085688 after 1865 LBFGS steps Proposed step size: 0.0020740050 New energy: -10089.8737448305 LBFGS step = 0.002074005 Function value and RMS = -10089.8737448305 0.0012405805 after 1866 LBFGS steps Proposed step size: 0.0002203401 New energy: -10089.8737460440 LBFGS step = 0.000220340 Function value and RMS = -10089.8737460440 0.0004735102 after 1867 LBFGS steps Proposed step size: 0.0004707351 New energy: -10089.8737466019 LBFGS step = 0.000470735 Function value and RMS = -10089.8737466019 0.0003875945 after 1868 LBFGS steps Proposed step size: 0.0009285009 New energy: -10089.8737470368 LBFGS step = 0.000928501 Function value and RMS = -10089.8737470368 0.0004812485 after 1869 LBFGS steps Proposed step size: 0.0016219620 New energy: -10089.8737482866 LBFGS step = 0.001621962 Function value and RMS = -10089.8737482866 0.0005801179 after 1870 LBFGS steps Proposed step size: 0.0037804443 New energy: -10089.8737474019 LBFGS step = 0.003780444 Function value and RMS = -10089.8737474019 0.0020604380 after 1871 LBFGS steps Proposed step size: 0.0007194708 New energy: -10089.8737502713 LBFGS step = 0.000719471 Function value and RMS = -10089.8737502713 0.0004651904 after 1872 LBFGS steps Proposed step size: 0.0000736393 New energy: -10089.8737507090 LBFGS step = 0.000073639 Function value and RMS = -10089.8737507090 0.0003624469 after 1873 LBFGS steps Proposed step size: 0.0006206709 New energy: -10089.8737516487 LBFGS step = 0.000620671 Function value and RMS = -10089.8737516487 0.0004721018 after 1874 LBFGS steps Proposed step size: 0.0012165869 New energy: -10089.8737526434 LBFGS step = 0.001216587 Function value and RMS = -10089.8737526434 0.0006470882 after 1875 LBFGS steps Proposed step size: 0.0028923928 New energy: -10089.8737536520 LBFGS step = 0.002892393 Function value and RMS = -10089.8737536520 0.0009244484 after 1876 LBFGS steps Proposed step size: 0.0003526322 New energy: -10089.8737547249 LBFGS step = 0.000352632 Function value and RMS = -10089.8737547249 0.0004179736 after 1877 LBFGS steps Proposed step size: 0.0004865398 New energy: -10089.8737554764 LBFGS step = 0.000486540 Function value and RMS = -10089.8737554764 0.0004793493 after 1878 LBFGS steps Proposed step size: 0.0008711801 New energy: -10089.8737562336 LBFGS step = 0.000871180 Function value and RMS = -10089.8737562336 0.0005824857 after 1879 LBFGS steps Proposed step size: 0.0020912263 New energy: -10089.8737567300 LBFGS step = 0.002091226 Function value and RMS = -10089.8737567300 0.0014541331 after 1880 LBFGS steps Proposed step size: 0.0005655778 New energy: -10089.8737582210 LBFGS step = 0.000565578 Function value and RMS = -10089.8737582210 0.0004825897 after 1881 LBFGS steps Proposed step size: 0.0003204399 New energy: -10089.8737587715 LBFGS step = 0.000320440 Function value and RMS = -10089.8737587715 0.0003727411 after 1882 LBFGS steps Proposed step size: 0.0007775182 New energy: -10089.8737594998 LBFGS step = 0.000777518 Function value and RMS = -10089.8737594998 0.0004958694 after 1883 LBFGS steps Proposed step size: 0.0013153921 New energy: -10089.8737603473 LBFGS step = 0.001315392 Function value and RMS = -10089.8737603473 0.0006012714 after 1884 LBFGS steps Proposed step size: 0.0030056856 New energy: -10089.8737600874 LBFGS step = 0.003005686 Function value and RMS = -10089.8737600874 0.0017743221 after 1885 LBFGS steps Proposed step size: 0.0003155055 New energy: -10089.8737621726 LBFGS step = 0.000315505 Function value and RMS = -10089.8737621726 0.0004367156 after 1886 LBFGS steps Proposed step size: 0.0000385844 New energy: -10089.8737626672 LBFGS step = 0.000038584 Function value and RMS = -10089.8737626672 0.0003497117 after 1887 LBFGS steps Proposed step size: 0.0006154051 New energy: -10089.8737634821 LBFGS step = 0.000615405 Function value and RMS = -10089.8737634821 0.0004779844 after 1888 LBFGS steps Proposed step size: 0.0011747054 New energy: -10089.8737643892 LBFGS step = 0.001174705 Function value and RMS = -10089.8737643892 0.0006115890 after 1889 LBFGS steps Proposed step size: 0.0028575702 New energy: -10089.8737648241 LBFGS step = 0.002857570 Function value and RMS = -10089.8737648241 0.0013213767 after 1890 LBFGS steps Proposed step size: 0.0000628228 New energy: -10089.8737663832 LBFGS step = 0.000062823 Function value and RMS = -10089.8737663832 0.0004250055 after 1891 LBFGS steps Proposed step size: 0.0002187382 New energy: -10089.8737667846 LBFGS step = 0.000218738 Function value and RMS = -10089.8737667846 0.0003941655 after 1892 LBFGS steps Proposed step size: 0.0007268188 New energy: -10089.8737674998 LBFGS step = 0.000726819 Function value and RMS = -10089.8737674998 0.0005248885 after 1893 LBFGS steps Proposed step size: 0.0013950737 New energy: -10089.8737687021 LBFGS step = 0.001395074 Function value and RMS = -10089.8737687021 0.0006592757 after 1894 LBFGS steps Proposed step size: 0.0030461448 New energy: -10089.8737689611 LBFGS step = 0.003046145 Function value and RMS = -10089.8737689611 0.0013391050 after 1895 LBFGS steps Proposed step size: 0.0003898979 New energy: -10089.8737704093 LBFGS step = 0.000389898 Function value and RMS = -10089.8737704093 0.0004174832 after 1896 LBFGS steps Proposed step size: 0.0000366849 New energy: -10089.8737709112 LBFGS step = 0.000036685 Function value and RMS = -10089.8737709112 0.0003670513 after 1897 LBFGS steps Proposed step size: 0.0005295416 New energy: -10089.8737716461 LBFGS step = 0.000529542 Function value and RMS = -10089.8737716461 0.0004951571 after 1898 LBFGS steps Proposed step size: 0.0012357032 New energy: -10089.8737726482 LBFGS step = 0.001235703 Function value and RMS = -10089.8737726482 0.0007459764 after 1899 LBFGS steps Proposed step size: 0.0021572890 New energy: -10089.8737736586 LBFGS step = 0.002157289 Function value and RMS = -10089.8737736586 0.0007039832 after 1900 LBFGS steps Proposed step size: 0.0005826798 New energy: -10089.8737744428 LBFGS step = 0.000582680 Function value and RMS = -10089.8737744428 0.0004037771 after 1901 LBFGS steps Proposed step size: 0.0008803899 New energy: -10089.8737754133 LBFGS step = 0.000880390 Function value and RMS = -10089.8737754133 0.0005012087 after 1902 LBFGS steps Proposed step size: 0.0007713503 New energy: -10089.8737760969 LBFGS step = 0.000771350 Function value and RMS = -10089.8737760969 0.0006218471 after 1903 LBFGS steps Proposed step size: 0.0015763484 New energy: -10089.8737772880 LBFGS step = 0.001576348 Function value and RMS = -10089.8737772880 0.0005375601 after 1904 LBFGS steps Proposed step size: 0.0013957883 New energy: -10089.8737782119 LBFGS step = 0.001395788 Function value and RMS = -10089.8737782119 0.0007715446 after 1905 LBFGS steps Proposed step size: 0.0007468844 New energy: -10089.8737789877 LBFGS step = 0.000746884 Function value and RMS = -10089.8737789877 0.0004795812 after 1906 LBFGS steps Proposed step size: 0.0003709201 New energy: -10089.8737800270 LBFGS step = 0.000370920 Function value and RMS = -10089.8737800270 0.0004380770 after 1907 LBFGS steps Proposed step size: 0.0008276358 New energy: -10089.8737808438 LBFGS step = 0.000827636 Function value and RMS = -10089.8737808438 0.0005548099 after 1908 LBFGS steps Proposed step size: 0.0016213212 New energy: -10089.8737813942 LBFGS step = 0.001621321 Function value and RMS = -10089.8737813942 0.0009119700 after 1909 LBFGS steps Proposed step size: 0.0002738537 New energy: -10089.8737822901 LBFGS step = 0.000273854 Function value and RMS = -10089.8737822901 0.0004302832 after 1910 LBFGS steps Proposed step size: 0.0004979719 New energy: -10089.8737829430 LBFGS step = 0.000497972 Function value and RMS = -10089.8737829430 0.0004053089 after 1911 LBFGS steps Proposed step size: 0.0007401439 New energy: -10089.8737834739 LBFGS step = 0.000740144 Function value and RMS = -10089.8737834739 0.0004801438 after 1912 LBFGS steps Proposed step size: 0.0014703982 New energy: -10089.8737842608 LBFGS step = 0.001470398 Function value and RMS = -10089.8737842608 0.0010616801 after 1913 LBFGS steps Proposed step size: 0.0008624367 New energy: -10089.8737852490 LBFGS step = 0.000862437 Function value and RMS = -10089.8737852490 0.0004546638 after 1914 LBFGS steps Proposed step size: 0.0003973607 New energy: -10089.8737859661 LBFGS step = 0.000397361 Function value and RMS = -10089.8737859661 0.0003725823 after 1915 LBFGS steps Proposed step size: 0.0007047751 New energy: -10089.8737867028 LBFGS step = 0.000704775 Function value and RMS = -10089.8737867028 0.0004756017 after 1916 LBFGS steps Proposed step size: 0.0012622492 New energy: -10089.8737874348 LBFGS step = 0.001262249 Function value and RMS = -10089.8737874348 0.0008685417 after 1917 LBFGS steps Proposed step size: 0.0008126190 New energy: -10089.8737883046 LBFGS step = 0.000812619 Function value and RMS = -10089.8737883046 0.0004596248 after 1918 LBFGS steps Proposed step size: 0.0006826308 New energy: -10089.8737890301 LBFGS step = 0.000682631 Function value and RMS = -10089.8737890301 0.0003718960 after 1919 LBFGS steps Proposed step size: 0.0008276481 New energy: -10089.8737894455 LBFGS step = 0.000827648 Function value and RMS = -10089.8737894455 0.0005336813 after 1920 LBFGS steps Proposed step size: 0.0012615664 New energy: -10089.8737901477 LBFGS step = 0.001261566 Function value and RMS = -10089.8737901477 0.0007420840 after 1921 LBFGS steps Proposed step size: 0.0006126472 New energy: -10089.8737910474 LBFGS step = 0.000612647 Function value and RMS = -10089.8737910474 0.0004600212 after 1922 LBFGS steps Proposed step size: 0.0008152965 New energy: -10089.8737919135 LBFGS step = 0.000815296 Function value and RMS = -10089.8737919135 0.0004147083 after 1923 LBFGS steps Proposed step size: 0.0006993753 New energy: -10089.8737924648 LBFGS step = 0.000699375 Function value and RMS = -10089.8737924648 0.0005767227 after 1924 LBFGS steps Proposed step size: 0.0010182116 New energy: -10089.8737932928 LBFGS step = 0.001018212 Function value and RMS = -10089.8737932928 0.0004763221 after 1925 LBFGS steps Proposed step size: 0.0011062618 New energy: -10089.8737941897 LBFGS step = 0.001106262 Function value and RMS = -10089.8737941897 0.0004856735 after 1926 LBFGS steps Proposed step size: 0.0013572819 New energy: -10089.8737948602 LBFGS step = 0.001357282 Function value and RMS = -10089.8737948602 0.0007234222 after 1927 LBFGS steps Proposed step size: 0.0000859371 New energy: -10089.8737955168 LBFGS step = 0.000085937 Function value and RMS = -10089.8737955168 0.0004115211 after 1928 LBFGS steps Proposed step size: 0.0002879445 New energy: -10089.8737961650 LBFGS step = 0.000287945 Function value and RMS = -10089.8737961650 0.0004147056 after 1929 LBFGS steps Proposed step size: 0.0007428496 New energy: -10089.8737969985 LBFGS step = 0.000742850 Function value and RMS = -10089.8737969985 0.0005049915 after 1930 LBFGS steps Proposed step size: 0.0016027050 New energy: -10089.8737974484 LBFGS step = 0.001602705 Function value and RMS = -10089.8737974484 0.0010864664 after 1931 LBFGS steps Proposed step size: 0.0004336216 New energy: -10089.8737983136 LBFGS step = 0.000433622 Function value and RMS = -10089.8737983136 0.0004240787 after 1932 LBFGS steps Proposed step size: 0.0004246591 New energy: -10089.8737989161 LBFGS step = 0.000424659 Function value and RMS = -10089.8737989161 0.0003641786 after 1933 LBFGS steps Proposed step size: 0.0007665179 New energy: -10089.8737995876 LBFGS step = 0.000766518 Function value and RMS = -10089.8737995876 0.0004646108 after 1934 LBFGS steps Proposed step size: 0.0011041158 New energy: -10089.8738004761 LBFGS step = 0.001104116 Function value and RMS = -10089.8738004761 0.0006139356 after 1935 LBFGS steps Proposed step size: 0.0018667745 New energy: -10089.8738013115 LBFGS step = 0.001866775 Function value and RMS = -10089.8738013115 0.0007882444 after 1936 LBFGS steps Proposed step size: 0.0001593866 New energy: -10089.8738019932 LBFGS step = 0.000159387 Function value and RMS = -10089.8738019932 0.0003431855 after 1937 LBFGS steps Proposed step size: 0.0000414037 New energy: -10089.8738024523 LBFGS step = 0.000041404 Function value and RMS = -10089.8738024523 0.0003938524 after 1938 LBFGS steps Proposed step size: 0.0004732699 New energy: -10089.8738030111 LBFGS step = 0.000473270 Function value and RMS = -10089.8738030111 0.0004707809 after 1939 LBFGS steps Proposed step size: 0.0015405459 New energy: -10089.8738031313 LBFGS step = 0.001540546 Function value and RMS = -10089.8738031313 0.0014257347 after 1940 LBFGS steps Proposed step size: 0.0004090708 New energy: -10089.8738044240 LBFGS step = 0.000409071 Function value and RMS = -10089.8738044240 0.0004185008 after 1941 LBFGS steps Proposed step size: 0.0004368675 New energy: -10089.8738048133 LBFGS step = 0.000436867 Function value and RMS = -10089.8738048133 0.0002972945 after 1942 LBFGS steps Proposed step size: 0.0009054865 New energy: -10089.8738053264 LBFGS step = 0.000905487 Function value and RMS = -10089.8738053264 0.0004098326 after 1943 LBFGS steps Proposed step size: 0.0009465973 New energy: -10089.8738060780 LBFGS step = 0.000946597 Function value and RMS = -10089.8738060780 0.0004852814 after 1944 LBFGS steps Proposed step size: 0.0025539938 New energy: -10089.8738059923 LBFGS step = 0.002553994 Function value and RMS = -10089.8738059923 0.0014879724 after 1945 LBFGS steps Proposed step size: 0.0005084282 New energy: -10089.8738075895 LBFGS step = 0.000508428 Function value and RMS = -10089.8738075895 0.0003682603 after 1946 LBFGS steps Proposed step size: 0.0001774190 New energy: -10089.8738079490 LBFGS step = 0.000177419 Function value and RMS = -10089.8738079490 0.0003165989 after 1947 LBFGS steps Proposed step size: 0.0003101768 New energy: -10089.8738085227 LBFGS step = 0.000310177 Function value and RMS = -10089.8738085227 0.0003968944 after 1948 LBFGS steps Proposed step size: 0.0010185257 New energy: -10089.8738092836 LBFGS step = 0.001018526 Function value and RMS = -10089.8738092836 0.0006603506 after 1949 LBFGS steps Proposed step size: 0.0014133410 New energy: -10089.8738100119 LBFGS step = 0.001413341 Function value and RMS = -10089.8738100119 0.0004172202 after 1950 LBFGS steps Proposed step size: 0.0006826148 New energy: -10089.8738104962 LBFGS step = 0.000682615 Function value and RMS = -10089.8738104962 0.0003240132 after 1951 LBFGS steps Proposed step size: 0.0011856234 New energy: -10089.8738111826 LBFGS step = 0.001185623 Function value and RMS = -10089.8738111826 0.0004960130 after 1952 LBFGS steps Proposed step size: 0.0005988492 New energy: -10089.8738116920 LBFGS step = 0.000598849 Function value and RMS = -10089.8738116920 0.0005566801 after 1953 LBFGS steps Proposed step size: 0.0004250307 New energy: -10089.8738123439 LBFGS step = 0.000425031 Function value and RMS = -10089.8738123439 0.0004645770 after 1954 LBFGS steps Proposed step size: 0.0011243986 New energy: -10089.8738130508 LBFGS step = 0.001124399 Function value and RMS = -10089.8738130508 0.0009137295 after 1955 LBFGS steps Proposed step size: 0.0003269005 New energy: -10089.8738137437 LBFGS step = 0.000326900 Function value and RMS = -10089.8738137437 0.0004514696 after 1956 LBFGS steps Proposed step size: 0.0001758787 New energy: -10089.8738141647 LBFGS step = 0.000175879 Function value and RMS = -10089.8738141647 0.0003900700 after 1957 LBFGS steps Proposed step size: 0.0013820988 New energy: -10089.8738152189 LBFGS step = 0.001382099 Function value and RMS = -10089.8738152189 0.0004454153 after 1958 LBFGS steps Proposed step size: 0.0013692063 New energy: -10089.8738151798 LBFGS step = 0.001369206 Function value and RMS = -10089.8738151798 0.0011293997 after 1959 LBFGS steps Proposed step size: 0.0000472473 New energy: -10089.8738159873 LBFGS step = 0.000047247 Function value and RMS = -10089.8738159873 0.0004310804 after 1960 LBFGS steps Proposed step size: 0.0002497448 New energy: -10089.8738163160 LBFGS step = 0.000249745 Function value and RMS = -10089.8738163160 0.0002926297 after 1961 LBFGS steps Proposed step size: 0.0007333615 New energy: -10089.8738169959 LBFGS step = 0.000733361 Function value and RMS = -10089.8738169959 0.0004242533 after 1962 LBFGS steps Proposed step size: 0.0007770257 New energy: -10089.8738175817 LBFGS step = 0.000777026 Function value and RMS = -10089.8738175817 0.0004510922 after 1963 LBFGS steps Proposed step size: 0.0025326782 New energy: -10089.8738178695 LBFGS step = 0.002532678 Function value and RMS = -10089.8738178695 0.0015847164 after 1964 LBFGS steps Proposed step size: 0.0001916171 New energy: -10089.8738195458 LBFGS step = 0.000191617 Function value and RMS = -10089.8738195458 0.0004742723 after 1965 LBFGS steps Proposed step size: 0.0001523949 New energy: -10089.8738200366 LBFGS step = 0.000152395 Function value and RMS = -10089.8738200366 0.0002992899 after 1966 LBFGS steps Proposed step size: 0.0006279180 New energy: -10089.8738205358 LBFGS step = 0.000627918 Function value and RMS = -10089.8738205358 0.0003858894 after 1967 LBFGS steps Proposed step size: 0.0009919058 New energy: -10089.8738213452 LBFGS step = 0.000991906 Function value and RMS = -10089.8738213452 0.0004724678 after 1968 LBFGS steps Proposed step size: 0.0029282156 New energy: -10089.8738211319 LBFGS step = 0.002928216 Function value and RMS = -10089.8738211319 0.0014977229 after 1969 LBFGS steps Proposed step size: 0.0003674672 New energy: -10089.8738227822 LBFGS step = 0.000367467 Function value and RMS = -10089.8738227822 0.0003407004 after 1970 LBFGS steps Proposed step size: 0.0000216430 New energy: -10089.8738230551 LBFGS step = 0.000021643 Function value and RMS = -10089.8738230551 0.0003034679 after 1971 LBFGS steps Proposed step size: 0.0006354916 New energy: -10089.8738237843 LBFGS step = 0.000635492 Function value and RMS = -10089.8738237843 0.0003908623 after 1972 LBFGS steps Proposed step size: 0.0012745087 New energy: -10089.8738243841 LBFGS step = 0.001274509 Function value and RMS = -10089.8738243841 0.0008606707 after 1973 LBFGS steps Proposed step size: 0.0011906941 New energy: -10089.8738252306 LBFGS step = 0.001190694 Function value and RMS = -10089.8738252306 0.0004486457 after 1974 LBFGS steps Proposed step size: 0.0009201953 New energy: -10089.8738259133 LBFGS step = 0.000920195 Function value and RMS = -10089.8738259133 0.0003721713 after 1975 LBFGS steps Proposed step size: 0.0012070868 New energy: -10089.8738267841 LBFGS step = 0.001207087 Function value and RMS = -10089.8738267841 0.0004648730 after 1976 LBFGS steps Proposed step size: 0.0017484742 New energy: -10089.8738270802 LBFGS step = 0.001748474 Function value and RMS = -10089.8738270802 0.0009917509 after 1977 LBFGS steps Proposed step size: 0.0003097684 New energy: -10089.8738279352 LBFGS step = 0.000309768 Function value and RMS = -10089.8738279352 0.0004586921 after 1978 LBFGS steps Proposed step size: 0.0002772496 New energy: -10089.8738285182 LBFGS step = 0.000277250 Function value and RMS = -10089.8738285182 0.0003796174 after 1979 LBFGS steps Proposed step size: 0.0005428064 New energy: -10089.8738290947 LBFGS step = 0.000542806 Function value and RMS = -10089.8738290947 0.0004275198 after 1980 LBFGS steps Proposed step size: 0.0012428682 New energy: -10089.8738301052 LBFGS step = 0.001242868 Function value and RMS = -10089.8738301052 0.0005445860 after 1981 LBFGS steps Proposed step size: 0.0026133344 New energy: -10089.8738302225 LBFGS step = 0.002613334 Function value and RMS = -10089.8738302225 0.0012187884 after 1982 LBFGS steps Proposed step size: 0.0003411390 New energy: -10089.8738314677 LBFGS step = 0.000341139 Function value and RMS = -10089.8738314677 0.0003585726 after 1983 LBFGS steps Proposed step size: 0.0000890894 New energy: -10089.8738318784 LBFGS step = 0.000089089 Function value and RMS = -10089.8738318784 0.0003315660 after 1984 LBFGS steps Proposed step size: 0.0006726378 New energy: -10089.8738325182 LBFGS step = 0.000672638 Function value and RMS = -10089.8738325182 0.0004565939 after 1985 LBFGS steps Proposed step size: 0.0013654724 New energy: -10089.8738333099 LBFGS step = 0.001365472 Function value and RMS = -10089.8738333099 0.0008489608 after 1986 LBFGS steps Proposed step size: 0.0015515304 New energy: -10089.8738343539 LBFGS step = 0.001551530 Function value and RMS = -10089.8738343539 0.0005057371 after 1987 LBFGS steps Proposed step size: 0.0007834258 New energy: -10089.8738349816 LBFGS step = 0.000783426 Function value and RMS = -10089.8738349816 0.0003580040 after 1988 LBFGS steps Proposed step size: 0.0010106728 New energy: -10089.8738357117 LBFGS step = 0.001010673 Function value and RMS = -10089.8738357117 0.0005294152 after 1989 LBFGS steps Proposed step size: 0.0009164556 New energy: -10089.8738362407 LBFGS step = 0.000916456 Function value and RMS = -10089.8738362407 0.0006206428 after 1990 LBFGS steps Proposed step size: 0.0005101122 New energy: -10089.8738369234 LBFGS step = 0.000510112 Function value and RMS = -10089.8738369234 0.0004845748 after 1991 LBFGS steps Proposed step size: 0.0014704435 New energy: -10089.8738379981 LBFGS step = 0.001470444 Function value and RMS = -10089.8738379981 0.0006968570 after 1992 LBFGS steps Proposed step size: 0.0009565136 New energy: -10089.8738385597 LBFGS step = 0.000956514 Function value and RMS = -10089.8738385597 0.0006393202 after 1993 LBFGS steps Proposed step size: 0.0000179215 New energy: -10089.8738389285 LBFGS step = 0.000017921 Function value and RMS = -10089.8738389285 0.0004214278 after 1994 LBFGS steps Proposed step size: 0.0007314522 New energy: -10089.8738398636 LBFGS step = 0.000731452 Function value and RMS = -10089.8738398636 0.0003620847 after 1995 LBFGS steps Proposed step size: 0.0008229794 New energy: -10089.8738403805 LBFGS step = 0.000822979 Function value and RMS = -10089.8738403805 0.0004249329 after 1996 LBFGS steps Proposed step size: 0.0023864963 New energy: -10089.8738400731 LBFGS step = 0.002386496 Function value and RMS = -10089.8738400731 0.0016482154 after 1997 LBFGS steps Proposed step size: 0.0000374697 New energy: -10089.8738417374 LBFGS step = 0.000037470 Function value and RMS = -10089.8738417374 0.0004041053 after 1998 LBFGS steps Proposed step size: 0.0000968513 New energy: -10089.8738421332 LBFGS step = 0.000096851 Function value and RMS = -10089.8738421332 0.0002883280 after 1999 LBFGS steps Proposed step size: 0.0005806070 New energy: -10089.8738427525 LBFGS step = 0.000580607 Function value and RMS = -10089.8738427525 0.0003820278 after 2000 LBFGS steps Proposed step size: 0.0008718802 New energy: -10089.8738436606 LBFGS step = 0.000871880 Function value and RMS = -10089.8738436606 0.0004548376 after 2001 LBFGS steps Proposed step size: 0.0025240824 New energy: -10089.8738438524 LBFGS step = 0.002524082 Function value and RMS = -10089.8738438524 0.0013050501 after 2002 LBFGS steps Proposed step size: 0.0000855904 New energy: -10089.8738452457 LBFGS step = 0.000085590 Function value and RMS = -10089.8738452457 0.0003548269 after 2003 LBFGS steps Proposed step size: 0.0000267499 New energy: -10089.8738455996 LBFGS step = 0.000026750 Function value and RMS = -10089.8738455996 0.0003302930 after 2004 LBFGS steps Proposed step size: 0.0005814716 New energy: -10089.8738461854 LBFGS step = 0.000581472 Function value and RMS = -10089.8738461854 0.0004306205 after 2005 LBFGS steps Proposed step size: 0.0013088093 New energy: -10089.8738462711 LBFGS step = 0.001308809 Function value and RMS = -10089.8738462711 0.0012524236 after 2006 LBFGS steps Proposed step size: 0.0003366576 New energy: -10089.8738473738 LBFGS step = 0.000336658 Function value and RMS = -10089.8738473738 0.0004435839 after 2007 LBFGS steps Proposed step size: 0.0004467629 New energy: -10089.8738478711 LBFGS step = 0.000446763 Function value and RMS = -10089.8738478711 0.0003231337 after 2008 LBFGS steps Proposed step size: 0.0007968172 New energy: -10089.8738484373 LBFGS step = 0.000796817 Function value and RMS = -10089.8738484373 0.0004170675 after 2009 LBFGS steps Proposed step size: 0.0010370953 New energy: -10089.8738494897 LBFGS step = 0.001037095 Function value and RMS = -10089.8738494897 0.0004770744 after 2010 LBFGS steps Proposed step size: 0.0025487357 New energy: -10089.8738485398 LBFGS step = 0.002548736 Function value and RMS = -10089.8738485398 0.0019129455 after 2011 LBFGS steps Proposed step size: 0.0005140091 New energy: -10089.8738507805 LBFGS step = 0.000514009 Function value and RMS = -10089.8738507805 0.0004057066 after 2012 LBFGS steps Proposed step size: 0.0000750121 New energy: -10089.8738512062 LBFGS step = 0.000075012 Function value and RMS = -10089.8738512062 0.0003004013 after 2013 LBFGS steps Proposed step size: 0.0004495316 New energy: -10089.8738518162 LBFGS step = 0.000449532 Function value and RMS = -10089.8738518162 0.0004013779 after 2014 LBFGS steps Proposed step size: 0.0009504967 New energy: -10089.8738526050 LBFGS step = 0.000950497 Function value and RMS = -10089.8738526050 0.0005128310 after 2015 LBFGS steps Proposed step size: 0.0027926837 New energy: -10089.8738527708 LBFGS step = 0.002792684 Function value and RMS = -10089.8738527708 0.0013433280 after 2016 LBFGS steps Proposed step size: 0.0000985001 New energy: -10089.8738540988 LBFGS step = 0.000098500 Function value and RMS = -10089.8738540988 0.0003795914 after 2017 LBFGS steps Proposed step size: 0.0002082408 New energy: -10089.8738545580 LBFGS step = 0.000208241 Function value and RMS = -10089.8738545580 0.0003408129 after 2018 LBFGS steps Proposed step size: 0.0007865527 New energy: -10089.8738551959 LBFGS step = 0.000786553 Function value and RMS = -10089.8738551959 0.0004440443 after 2019 LBFGS steps Proposed step size: 0.0012502790 New energy: -10089.8738561859 LBFGS step = 0.001250279 Function value and RMS = -10089.8738561859 0.0006266217 after 2020 LBFGS steps Proposed step size: 0.0023354559 New energy: -10089.8738568826 LBFGS step = 0.002335456 Function value and RMS = -10089.8738568826 0.0007544258 after 2021 LBFGS steps Proposed step size: 0.0001274365 New energy: -10089.8738576919 LBFGS step = 0.000127437 Function value and RMS = -10089.8738576919 0.0003761652 after 2022 LBFGS steps Proposed step size: 0.0002746646 New energy: -10089.8738583829 LBFGS step = 0.000274665 Function value and RMS = -10089.8738583829 0.0004518454 after 2023 LBFGS steps Proposed step size: 0.0007491364 New energy: -10089.8738591149 LBFGS step = 0.000749136 Function value and RMS = -10089.8738591149 0.0005363729 after 2024 LBFGS steps Proposed step size: 0.0022318527 New energy: -10089.8738593487 LBFGS step = 0.002231853 Function value and RMS = -10089.8738593487 0.0013549220 after 2025 LBFGS steps Proposed step size: 0.0004735709 New energy: -10089.8738607150 LBFGS step = 0.000473571 Function value and RMS = -10089.8738607150 0.0004147738 after 2026 LBFGS steps Proposed step size: 0.0003852501 New energy: -10089.8738611825 LBFGS step = 0.000385250 Function value and RMS = -10089.8738611825 0.0003433376 after 2027 LBFGS steps Proposed step size: 0.0008886027 New energy: -10089.8738618335 LBFGS step = 0.000888603 Function value and RMS = -10089.8738618335 0.0004640035 after 2028 LBFGS steps Proposed step size: 0.0012958453 New energy: -10089.8738626186 LBFGS step = 0.001295845 Function value and RMS = -10089.8738626186 0.0006128220 after 2029 LBFGS steps Proposed step size: 0.0021884494 New energy: -10089.8738633245 LBFGS step = 0.002188449 Function value and RMS = -10089.8738633245 0.0007611626 after 2030 LBFGS steps Proposed step size: 0.0000389012 New energy: -10089.8738640072 LBFGS step = 0.000038901 Function value and RMS = -10089.8738640072 0.0003398125 after 2031 LBFGS steps Proposed step size: 0.0000495272 New energy: -10089.8738645371 LBFGS step = 0.000049527 Function value and RMS = -10089.8738645371 0.0003914267 after 2032 LBFGS steps Proposed step size: 0.0004120739 New energy: -10089.8738650167 LBFGS step = 0.000412074 Function value and RMS = -10089.8738650167 0.0004574063 after 2033 LBFGS steps Proposed step size: 0.0016021299 New energy: -10089.8738653557 LBFGS step = 0.001602130 Function value and RMS = -10089.8738653557 0.0012349902 after 2034 LBFGS steps Proposed step size: 0.0005189060 New energy: -10089.8738664333 LBFGS step = 0.000518906 Function value and RMS = -10089.8738664333 0.0003943659 after 2035 LBFGS steps Proposed step size: 0.0004517079 New energy: -10089.8738667490 LBFGS step = 0.000451708 Function value and RMS = -10089.8738667490 0.0003010310 after 2036 LBFGS steps Proposed step size: 0.0008555078 New energy: -10089.8738672566 LBFGS step = 0.000855508 Function value and RMS = -10089.8738672566 0.0003878873 after 2037 LBFGS steps Proposed step size: 0.0009319590 New energy: -10089.8738678638 LBFGS step = 0.000931959 Function value and RMS = -10089.8738678638 0.0004369237 after 2038 LBFGS steps Proposed step size: 0.0020975199 New energy: -10089.8738674521 LBFGS step = 0.002097520 Function value and RMS = -10089.8738674521 0.0015563668 after 2039 LBFGS steps Proposed step size: 0.0005237791 New energy: -10089.8738689423 LBFGS step = 0.000523779 Function value and RMS = -10089.8738689423 0.0003268431 after 2040 LBFGS steps Proposed step size: 0.0001562945 New energy: -10089.8738692738 LBFGS step = 0.000156295 Function value and RMS = -10089.8738692738 0.0002583054 after 2041 LBFGS steps Proposed step size: 0.0001910750 New energy: -10089.8738697674 LBFGS step = 0.000191075 Function value and RMS = -10089.8738697674 0.0003497763 after 2042 LBFGS steps Proposed step size: 0.0006712205 New energy: -10089.8738702480 LBFGS step = 0.000671221 Function value and RMS = -10089.8738702480 0.0005412350 after 2043 LBFGS steps Proposed step size: 0.0011051622 New energy: -10089.8738707798 LBFGS step = 0.001105162 Function value and RMS = -10089.8738707798 0.0003534258 after 2044 LBFGS steps Proposed step size: 0.0007324329 New energy: -10089.8738712110 LBFGS step = 0.000732433 Function value and RMS = -10089.8738712110 0.0002881612 after 2045 LBFGS steps Proposed step size: 0.0012128338 New energy: -10089.8738718238 LBFGS step = 0.001212834 Function value and RMS = -10089.8738718238 0.0005576477 after 2046 LBFGS steps Proposed step size: 0.0003971871 New energy: -10089.8738721861 LBFGS step = 0.000397187 Function value and RMS = -10089.8738721861 0.0004381809 after 2047 LBFGS steps Proposed step size: 0.0001298849 New energy: -10089.8738726117 LBFGS step = 0.000129885 Function value and RMS = -10089.8738726117 0.0003673372 after 2048 LBFGS steps Proposed step size: 0.0004234613 New energy: -10089.8738731621 LBFGS step = 0.000423461 Function value and RMS = -10089.8738731621 0.0004479643 after 2049 LBFGS steps Proposed step size: 0.0005899957 New energy: -10089.8738735458 LBFGS step = 0.000589996 Function value and RMS = -10089.8738735458 0.0005848048 after 2050 LBFGS steps Proposed step size: 0.0002746265 New energy: -10089.8738739910 LBFGS step = 0.000274626 Function value and RMS = -10089.8738739910 0.0004084257 after 2051 LBFGS steps Proposed step size: 0.0012016948 New energy: -10089.8738747537 LBFGS step = 0.001201695 Function value and RMS = -10089.8738747537 0.0003498548 after 2052 LBFGS steps Proposed step size: 0.0006341395 New energy: -10089.8738751896 LBFGS step = 0.000634140 Function value and RMS = -10089.8738751896 0.0004210931 after 2053 LBFGS steps Proposed step size: 0.0013275431 New energy: -10089.8738758517 LBFGS step = 0.001327543 Function value and RMS = -10089.8738758517 0.0003866360 after 2054 LBFGS steps Proposed step size: 0.0005715707 New energy: -10089.8738764552 LBFGS step = 0.000571571 Function value and RMS = -10089.8738764552 0.0005037578 after 2055 LBFGS steps Proposed step size: 0.0003512643 New energy: -10089.8738769423 LBFGS step = 0.000351264 Function value and RMS = -10089.8738769423 0.0003959037 after 2056 LBFGS steps Proposed step size: 0.0003932983 New energy: -10089.8738773679 LBFGS step = 0.000393298 Function value and RMS = -10089.8738773679 0.0003797350 after 2057 LBFGS steps Proposed step size: 0.0006050752 New energy: -10089.8738778671 LBFGS step = 0.000605075 Function value and RMS = -10089.8738778671 0.0004599226 after 2058 LBFGS steps Proposed step size: 0.0008948127 New energy: -10089.8738783747 LBFGS step = 0.000894813 Function value and RMS = -10089.8738783747 0.0003575757 after 2059 LBFGS steps Proposed step size: 0.0009016727 New energy: -10089.8738787696 LBFGS step = 0.000901673 Function value and RMS = -10089.8738787696 0.0003417523 after 2060 LBFGS steps Proposed step size: 0.0011807104 New energy: -10089.8738792995 LBFGS step = 0.001180710 Function value and RMS = -10089.8738792995 0.0007054344 after 2061 LBFGS steps Proposed step size: 0.0003509806 New energy: -10089.8738798080 LBFGS step = 0.000350981 Function value and RMS = -10089.8738798080 0.0003598247 after 2062 LBFGS steps Proposed step size: 0.0002562583 New energy: -10089.8738802634 LBFGS step = 0.000256258 Function value and RMS = -10089.8738802634 0.0003319900 after 2063 LBFGS steps Proposed step size: 0.0004255278 New energy: -10089.8738807747 LBFGS step = 0.000425528 Function value and RMS = -10089.8738807747 0.0003673205 after 2064 LBFGS steps Proposed step size: 0.0014424616 New energy: -10089.8738811370 LBFGS step = 0.001442462 Function value and RMS = -10089.8738811370 0.0009813332 after 2065 LBFGS steps Proposed step size: 0.0004099000 New energy: -10089.8738818085 LBFGS step = 0.000409900 Function value and RMS = -10089.8738818085 0.0003975511 after 2066 LBFGS steps Proposed step size: 0.0005406354 New energy: -10089.8738822369 LBFGS step = 0.000540635 Function value and RMS = -10089.8738822369 0.0003013219 after 2067 LBFGS steps Proposed step size: 0.0008762873 New energy: -10089.8738826811 LBFGS step = 0.000876287 Function value and RMS = -10089.8738826811 0.0003821853 after 2068 LBFGS steps Proposed step size: 0.0012128683 New energy: -10089.8738833955 LBFGS step = 0.001212868 Function value and RMS = -10089.8738833955 0.0004904918 after 2069 LBFGS steps Proposed step size: 0.0028958154 New energy: -10089.8738835063 LBFGS step = 0.002895815 Function value and RMS = -10089.8738835063 0.0011393970 after 2070 LBFGS steps Proposed step size: 0.0005482208 New energy: -10089.8738846099 LBFGS step = 0.000548221 Function value and RMS = -10089.8738846099 0.0003233926 after 2071 LBFGS steps Proposed step size: 0.0001497867 New energy: -10089.8738848446 LBFGS step = 0.000149787 Function value and RMS = -10089.8738848446 0.0003009055 after 2072 LBFGS steps Proposed step size: 0.0004343559 New energy: -10089.8738854025 LBFGS step = 0.000434356 Function value and RMS = -10089.8738854025 0.0004133125 after 2073 LBFGS steps Proposed step size: 0.0013600651 New energy: -10089.8738860842 LBFGS step = 0.001360065 Function value and RMS = -10089.8738860842 0.0007972782 after 2074 LBFGS steps Proposed step size: 0.0012653494 New energy: -10089.8738868255 LBFGS step = 0.001265349 Function value and RMS = -10089.8738868255 0.0004193200 after 2075 LBFGS steps Proposed step size: 0.0010994479 New energy: -10089.8738872968 LBFGS step = 0.001099448 Function value and RMS = -10089.8738872968 0.0003247690 after 2076 LBFGS steps Proposed step size: 0.0012295522 New energy: -10089.8738878928 LBFGS step = 0.001229552 Function value and RMS = -10089.8738878928 0.0004168838 after 2077 LBFGS steps Proposed step size: 0.0014988141 New energy: -10089.8738883724 LBFGS step = 0.001498814 Function value and RMS = -10089.8738883724 0.0006996202 after 2078 LBFGS steps Proposed step size: 0.0005698873 New energy: -10089.8738889415 LBFGS step = 0.000569887 Function value and RMS = -10089.8738889415 0.0004421063 after 2079 LBFGS steps Proposed step size: 0.0003871381 New energy: -10089.8738896148 LBFGS step = 0.000387138 Function value and RMS = -10089.8738896148 0.0003396231 after 2080 LBFGS steps Proposed step size: 0.0003892381 New energy: -10089.8738901336 LBFGS step = 0.000389238 Function value and RMS = -10089.8738901336 0.0004401213 after 2081 LBFGS steps Proposed step size: 0.0008605710 New energy: -10089.8738906775 LBFGS step = 0.000860571 Function value and RMS = -10089.8738906775 0.0004701502 after 2082 LBFGS steps Proposed step size: 0.0009904372 New energy: -10089.8738913247 LBFGS step = 0.000990437 Function value and RMS = -10089.8738913247 0.0004142720 after 2083 LBFGS steps Proposed step size: 0.0017019482 New energy: -10089.8738923138 LBFGS step = 0.001701948 Function value and RMS = -10089.8738923138 0.0005708424 after 2084 LBFGS steps Proposed step size: 0.0008160274 New energy: -10089.8738927916 LBFGS step = 0.000816027 Function value and RMS = -10089.8738927916 0.0004359553 after 2085 LBFGS steps Proposed step size: 0.0003687629 New energy: -10089.8738932675 LBFGS step = 0.000368763 Function value and RMS = -10089.8738932675 0.0004298966 after 2086 LBFGS steps Proposed step size: 0.0012368025 New energy: -10089.8738939352 LBFGS step = 0.001236803 Function value and RMS = -10089.8738939352 0.0007304956 after 2087 LBFGS steps Proposed step size: 0.0011439649 New energy: -10089.8738945900 LBFGS step = 0.001143965 Function value and RMS = -10089.8738945900 0.0006065722 after 2088 LBFGS steps Proposed step size: 0.0000355137 New energy: -10089.8738949839 LBFGS step = 0.000035514 Function value and RMS = -10089.8738949839 0.0003627482 after 2089 LBFGS steps Proposed step size: 0.0005795493 New energy: -10089.8738954859 LBFGS step = 0.000579549 Function value and RMS = -10089.8738954859 0.0003455178 after 2090 LBFGS steps Proposed step size: 0.0008895388 New energy: -10089.8738960801 LBFGS step = 0.000889539 Function value and RMS = -10089.8738960801 0.0004553698 after 2091 LBFGS steps Proposed step size: 0.0021433139 New energy: -10089.8738965662 LBFGS step = 0.002143314 Function value and RMS = -10089.8738965662 0.0008786794 after 2092 LBFGS steps Proposed step size: 0.0007922316 New energy: -10089.8738974761 LBFGS step = 0.000792232 Function value and RMS = -10089.8738974761 0.0004024168 after 2093 LBFGS steps Proposed step size: 0.0004117511 New energy: -10089.8738978980 LBFGS step = 0.000411751 Function value and RMS = -10089.8738978980 0.0003751190 after 2094 LBFGS steps Proposed step size: 0.0007506186 New energy: -10089.8738985332 LBFGS step = 0.000750619 Function value and RMS = -10089.8738985332 0.0004572520 after 2095 LBFGS steps Proposed step size: 0.0015113408 New energy: -10089.8738990556 LBFGS step = 0.001511341 Function value and RMS = -10089.8738990556 0.0009077740 after 2096 LBFGS steps Proposed step size: 0.0004374631 New energy: -10089.8738997113 LBFGS step = 0.000437463 Function value and RMS = -10089.8738997113 0.0004070050 after 2097 LBFGS steps Proposed step size: 0.0004350355 New energy: -10089.8739002328 LBFGS step = 0.000435036 Function value and RMS = -10089.8739002328 0.0003229826 after 2098 LBFGS steps Proposed step size: 0.0006530968 New energy: -10089.8739007404 LBFGS step = 0.000653097 Function value and RMS = -10089.8739007404 0.0004122879 after 2099 LBFGS steps Proposed step size: 0.0011418844 New energy: -10089.8739015013 LBFGS step = 0.001141884 Function value and RMS = -10089.8739015013 0.0006622206 after 2100 LBFGS steps Proposed step size: 0.0012659213 New energy: -10089.8739021970 LBFGS step = 0.001265921 Function value and RMS = -10089.8739021970 0.0004201033 after 2101 LBFGS steps Proposed step size: 0.0003877470 New energy: -10089.8739027074 LBFGS step = 0.000387747 Function value and RMS = -10089.8739027074 0.0003239138 after 2102 LBFGS steps Proposed step size: 0.0007496281 New energy: -10089.8739034031 LBFGS step = 0.000749628 Function value and RMS = -10089.8739034031 0.0005293213 after 2103 LBFGS steps Proposed step size: 0.0007336090 New energy: -10089.8739039302 LBFGS step = 0.000733609 Function value and RMS = -10089.8739039302 0.0006565636 after 2104 LBFGS steps Proposed step size: 0.0003628683 New energy: -10089.8739043539 LBFGS step = 0.000362868 Function value and RMS = -10089.8739043539 0.0004494397 after 2105 LBFGS steps Proposed step size: 0.0012921336 New energy: -10089.8739052042 LBFGS step = 0.001292134 Function value and RMS = -10089.8739052042 0.0004046634 after 2106 LBFGS steps Proposed step size: 0.0005847484 New energy: -10089.8739055460 LBFGS step = 0.000584748 Function value and RMS = -10089.8739055460 0.0004590760 after 2107 LBFGS steps Proposed step size: 0.0009409946 New energy: -10089.8739061495 LBFGS step = 0.000940995 Function value and RMS = -10089.8739061495 0.0004357656 after 2108 LBFGS steps Proposed step size: 0.0022972154 New energy: -10089.8739064643 LBFGS step = 0.002297215 Function value and RMS = -10089.8739064643 0.0013028625 after 2109 LBFGS steps Proposed step size: 0.0001042534 New energy: -10089.8739075987 LBFGS step = 0.000104253 Function value and RMS = -10089.8739075987 0.0003560271 after 2110 LBFGS steps Proposed step size: 0.0002411249 New energy: -10089.8739079367 LBFGS step = 0.000241125 Function value and RMS = -10089.8739079367 0.0002977841 after 2111 LBFGS steps Proposed step size: 0.0002292281 New energy: -10089.8739086194 LBFGS step = 0.000229228 Function value and RMS = -10089.8739086194 0.0003758785 after 2112 LBFGS steps Proposed step size: 0.0010063559 New energy: -10089.8739092844 LBFGS step = 0.001006356 Function value and RMS = -10089.8739092844 0.0007355105 after 2113 LBFGS steps Proposed step size: 0.0011638368 New energy: -10089.8739100937 LBFGS step = 0.001163837 Function value and RMS = -10089.8739100937 0.0004098545 after 2114 LBFGS steps Proposed step size: 0.0011784409 New energy: -10089.8739107074 LBFGS step = 0.001178441 Function value and RMS = -10089.8739107074 0.0003308874 after 2115 LBFGS steps Proposed step size: 0.0015397575 New energy: -10089.8739111777 LBFGS step = 0.001539757 Function value and RMS = -10089.8739111777 0.0005947825 after 2116 LBFGS steps Proposed step size: 0.0007757851 New energy: -10089.8739117859 LBFGS step = 0.000775785 Function value and RMS = -10089.8739117859 0.0004726238 after 2117 LBFGS steps Proposed step size: 0.0003415776 New energy: -10089.8739123903 LBFGS step = 0.000341578 Function value and RMS = -10089.8739123903 0.0004136709 after 2118 LBFGS steps Proposed step size: 0.0008324341 New energy: -10089.8739131633 LBFGS step = 0.000832434 Function value and RMS = -10089.8739131633 0.0007253527 after 2119 LBFGS steps Proposed step size: 0.0005811899 New energy: -10089.8739136728 LBFGS step = 0.000581190 Function value and RMS = -10089.8739136728 0.0004596020 after 2120 LBFGS steps Proposed step size: 0.0002502827 New energy: -10089.8739139894 LBFGS step = 0.000250283 Function value and RMS = -10089.8739139894 0.0003638718 after 2121 LBFGS steps Proposed step size: 0.0014037173 New energy: -10089.8739149384 LBFGS step = 0.001403717 Function value and RMS = -10089.8739149384 0.0004496763 after 2122 LBFGS steps Proposed step size: 0.0012028630 New energy: -10089.8739152392 LBFGS step = 0.001202863 Function value and RMS = -10089.8739152392 0.0008021275 after 2123 LBFGS steps Proposed step size: 0.0001379797 New energy: -10089.8739157412 LBFGS step = 0.000137980 Function value and RMS = -10089.8739157412 0.0004406942 after 2124 LBFGS steps Proposed step size: 0.0005646708 New energy: -10089.8739163270 LBFGS step = 0.000564671 Function value and RMS = -10089.8739163270 0.0003376925 after 2125 LBFGS steps Proposed step size: 0.0006237643 New energy: -10089.8739168094 LBFGS step = 0.000623764 Function value and RMS = -10089.8739168094 0.0004285357 after 2126 LBFGS steps Proposed step size: 0.0013558465 New energy: -10089.8739178618 LBFGS step = 0.001355846 Function value and RMS = -10089.8739178618 0.0004879936 after 2127 LBFGS steps Proposed step size: 0.0033289221 New energy: -10089.8739155754 LBFGS step = 0.003328922 Function value and RMS = -10089.8739155754 0.0023621792 after 2128 LBFGS steps Proposed step size: 0.0012126123 New energy: -10089.8739190064 LBFGS step = 0.001212612 Function value and RMS = -10089.8739190064 0.0003823313 after 2129 LBFGS steps Proposed step size: 0.0000595952 New energy: -10089.8739192700 LBFGS step = 0.000059595 Function value and RMS = -10089.8739192700 0.0002945476 after 2130 LBFGS steps Proposed step size: 0.0008962827 New energy: -10089.8739201361 LBFGS step = 0.000896283 Function value and RMS = -10089.8739201361 0.0003943214 after 2131 LBFGS steps Proposed step size: 0.0011400761 New energy: -10089.8739207657 LBFGS step = 0.001140076 Function value and RMS = -10089.8739207657 0.0006449081 after 2132 LBFGS steps Proposed step size: 0.0014304160 New energy: -10089.8739214260 LBFGS step = 0.001430416 Function value and RMS = -10089.8739214260 0.0004058286 after 2133 LBFGS steps Proposed step size: 0.0010601119 New energy: -10089.8739220621 LBFGS step = 0.001060112 Function value and RMS = -10089.8739220621 0.0003335557 after 2134 LBFGS steps Proposed step size: 0.0014738159 New energy: -10089.8739226544 LBFGS step = 0.001473816 Function value and RMS = -10089.8739226544 0.0006654691 after 2135 LBFGS steps Proposed step size: 0.0003957759 New energy: -10089.8739232458 LBFGS step = 0.000395776 Function value and RMS = -10089.8739232458 0.0004340150 after 2136 LBFGS steps Proposed step size: 0.0002766060 New energy: -10089.8739237115 LBFGS step = 0.000276606 Function value and RMS = -10089.8739237115 0.0003755837 after 2137 LBFGS steps Proposed step size: 0.0007425829 New energy: -10089.8739243625 LBFGS step = 0.000742583 Function value and RMS = -10089.8739243625 0.0004435591 after 2138 LBFGS steps Proposed step size: 0.0013639669 New energy: -10089.8739247816 LBFGS step = 0.001363967 Function value and RMS = -10089.8739247816 0.0007077731 after 2139 LBFGS steps Proposed step size: 0.0007015553 New energy: -10089.8739254037 LBFGS step = 0.000701555 Function value and RMS = -10089.8739254037 0.0004350059 after 2140 LBFGS steps Proposed step size: 0.0011239155 New energy: -10089.8739258507 LBFGS step = 0.001123915 Function value and RMS = -10089.8739258507 0.0003467674 after 2141 LBFGS steps Proposed step size: 0.0008616722 New energy: -10089.8739263183 LBFGS step = 0.000861672 Function value and RMS = -10089.8739263183 0.0004091905 after 2142 LBFGS steps Proposed step size: 0.0015634786 New energy: -10089.8739268482 LBFGS step = 0.001563479 Function value and RMS = -10089.8739268482 0.0006015164 after 2143 LBFGS steps Proposed step size: 0.0006075664 New energy: -10089.8739273418 LBFGS step = 0.000607566 Function value and RMS = -10089.8739273418 0.0003778032 after 2144 LBFGS steps Proposed step size: 0.0003272496 New energy: -10089.8739277301 LBFGS step = 0.000327250 Function value and RMS = -10089.8739277301 0.0003406827 after 2145 LBFGS steps Proposed step size: 0.0005558276 New energy: -10089.8739282079 LBFGS step = 0.000555828 Function value and RMS = -10089.8739282079 0.0004202906 after 2146 LBFGS steps Proposed step size: 0.0011817407 New energy: -10089.8739286894 LBFGS step = 0.001181741 Function value and RMS = -10089.8739286894 0.0005803344 after 2147 LBFGS steps Proposed step size: 0.0005812581 New energy: -10089.8739291867 LBFGS step = 0.000581258 Function value and RMS = -10089.8739291867 0.0003647096 after 2148 LBFGS steps Proposed step size: 0.0009268445 New energy: -10089.8739297567 LBFGS step = 0.000926844 Function value and RMS = -10089.8739297567 0.0003524791 after 2149 LBFGS steps Proposed step size: 0.0007907872 New energy: -10089.8739301609 LBFGS step = 0.000790787 Function value and RMS = -10089.8739301609 0.0004336482 after 2150 LBFGS steps Proposed step size: 0.0015195110 New energy: -10089.8739308640 LBFGS step = 0.001519511 Function value and RMS = -10089.8739308640 0.0005151587 after 2151 LBFGS steps Proposed step size: 0.0008183848 New energy: -10089.8739317227 LBFGS step = 0.000818385 Function value and RMS = -10089.8739317227 0.0004891552 after 2152 LBFGS steps Proposed step size: 0.0004794667 New energy: -10089.8739322498 LBFGS step = 0.000479467 Function value and RMS = -10089.8739322498 0.0003730725 after 2153 LBFGS steps Proposed step size: 0.0005003204 New energy: -10089.8739327183 LBFGS step = 0.000500320 Function value and RMS = -10089.8739327183 0.0003713285 after 2154 LBFGS steps Proposed step size: 0.0010884965 New energy: -10089.8739330145 LBFGS step = 0.001088496 Function value and RMS = -10089.8739330145 0.0006164551 after 2155 LBFGS steps Proposed step size: 0.0008426815 New energy: -10089.8739335677 LBFGS step = 0.000842681 Function value and RMS = -10089.8739335677 0.0003525924 after 2156 LBFGS steps Proposed step size: 0.0007989896 New energy: -10089.8739340026 LBFGS step = 0.000798990 Function value and RMS = -10089.8739340026 0.0003238577 after 2157 LBFGS steps Proposed step size: 0.0009142793 New energy: -10089.8739344887 LBFGS step = 0.000914279 Function value and RMS = -10089.8739344887 0.0004403610 after 2158 LBFGS steps Proposed step size: 0.0012873807 New energy: -10089.8739350680 LBFGS step = 0.001287381 Function value and RMS = -10089.8739350680 0.0005354390 after 2159 LBFGS steps Proposed step size: 0.0004291618 New energy: -10089.8739355206 LBFGS step = 0.000429162 Function value and RMS = -10089.8739355206 0.0003399523 after 2160 LBFGS steps Proposed step size: 0.0004586506 New energy: -10089.8739361344 LBFGS step = 0.000458651 Function value and RMS = -10089.8739361344 0.0003623882 after 2161 LBFGS steps Proposed step size: 0.0005473524 New energy: -10089.8739364417 LBFGS step = 0.000547352 Function value and RMS = -10089.8739364417 0.0005131515 after 2162 LBFGS steps Proposed step size: 0.0008425028 New energy: -10089.8739370927 LBFGS step = 0.000842503 Function value and RMS = -10089.8739370927 0.0004374319 after 2163 LBFGS steps Proposed step size: 0.0018029980 New energy: -10089.8739375724 LBFGS step = 0.001802998 Function value and RMS = -10089.8739375724 0.0008261784 after 2164 LBFGS steps Proposed step size: 0.0005981935 New energy: -10089.8739382531 LBFGS step = 0.000598194 Function value and RMS = -10089.8739382531 0.0003315678 after 2165 LBFGS steps Proposed step size: 0.0001621514 New energy: -10089.8739384916 LBFGS step = 0.000162151 Function value and RMS = -10089.8739384916 0.0003154091 after 2166 LBFGS steps Proposed step size: 0.0008672786 New energy: -10089.8739391575 LBFGS step = 0.000867279 Function value and RMS = -10089.8739391575 0.0004049239 after 2167 LBFGS steps Proposed step size: 0.0014608261 New energy: -10089.8739391938 LBFGS step = 0.001460826 Function value and RMS = -10089.8739391938 0.0011964158 after 2168 LBFGS steps Proposed step size: 0.0000464748 New energy: -10089.8739400227 LBFGS step = 0.000046475 Function value and RMS = -10089.8739400227 0.0003815631 after 2169 LBFGS steps Proposed step size: 0.0002371638 New energy: -10089.8739403393 LBFGS step = 0.000237164 Function value and RMS = -10089.8739403393 0.0002634305 after 2170 LBFGS steps Proposed step size: 0.0006979199 New energy: -10089.8739407510 LBFGS step = 0.000697920 Function value and RMS = -10089.8739407510 0.0003455348 after 2171 LBFGS steps Proposed step size: 0.0008434993 New energy: -10089.8739412604 LBFGS step = 0.000843499 Function value and RMS = -10089.8739412604 0.0003829086 after 2172 LBFGS steps Proposed step size: 0.0019582821 New energy: -10089.8739407416 LBFGS step = 0.001958282 Function value and RMS = -10089.8739407416 0.0015505197 after 2173 LBFGS steps Proposed step size: 0.0002831157 New energy: -10089.8739421312 LBFGS step = 0.000283116 Function value and RMS = -10089.8739421312 0.0003233877 after 2174 LBFGS steps Proposed step size: 0.0000248297 New energy: -10089.8739423668 LBFGS step = 0.000024830 Function value and RMS = -10089.8739423668 0.0002410313 after 2175 LBFGS steps Proposed step size: 0.0004408328 New energy: -10089.8739428530 LBFGS step = 0.000440833 Function value and RMS = -10089.8739428530 0.0003341744 after 2176 LBFGS steps Proposed step size: 0.0007471548 New energy: -10089.8739434173 LBFGS step = 0.000747155 Function value and RMS = -10089.8739434173 0.0004053243 after 2177 LBFGS steps Proposed step size: 0.0023849295 New energy: -10089.8739431296 LBFGS step = 0.002384930 Function value and RMS = -10089.8739431296 0.0013439458 after 2178 LBFGS steps Proposed step size: 0.0003166812 New energy: -10089.8739444502 LBFGS step = 0.000316681 Function value and RMS = -10089.8739444502 0.0003158026 after 2179 LBFGS steps Proposed step size: 0.0001097129 New energy: -10089.8739447081 LBFGS step = 0.000109713 Function value and RMS = -10089.8739447081 0.0002643190 after 2180 LBFGS steps Proposed step size: 0.0006551955 New energy: -10089.8739452902 LBFGS step = 0.000655196 Function value and RMS = -10089.8739452902 0.0003594490 after 2181 LBFGS steps Proposed step size: 0.0010050754 New energy: -10089.8739458509 LBFGS step = 0.001005075 Function value and RMS = -10089.8739458509 0.0006475675 after 2182 LBFGS steps Proposed step size: 0.0012678501 New energy: -10089.8739465270 LBFGS step = 0.001267850 Function value and RMS = -10089.8739465270 0.0003868487 after 2183 LBFGS steps Proposed step size: 0.0007513589 New energy: -10089.8739470160 LBFGS step = 0.000751359 Function value and RMS = -10089.8739470160 0.0003029184 after 2184 LBFGS steps Proposed step size: 0.0011335919 New energy: -10089.8739476260 LBFGS step = 0.001133592 Function value and RMS = -10089.8739476260 0.0005408303 after 2185 LBFGS steps Proposed step size: 0.0009516611 New energy: -10089.8739481773 LBFGS step = 0.000951661 Function value and RMS = -10089.8739481773 0.0005646264 after 2186 LBFGS steps Proposed step size: 0.0002996421 New energy: -10089.8739486039 LBFGS step = 0.000299642 Function value and RMS = -10089.8739486039 0.0004049871 after 2187 LBFGS steps Proposed step size: 0.0012643335 New energy: -10089.8739495603 LBFGS step = 0.001264334 Function value and RMS = -10089.8739495603 0.0004678573 after 2188 LBFGS steps Proposed step size: 0.0008610712 New energy: -10089.8739499105 LBFGS step = 0.000861071 Function value and RMS = -10089.8739499105 0.0005980481 after 2189 LBFGS steps Proposed step size: 0.0005878207 New energy: -10089.8739505308 LBFGS step = 0.000587821 Function value and RMS = -10089.8739505308 0.0004974416 after 2190 LBFGS steps Proposed step size: 0.0026829649 New energy: -10089.8739516810 LBFGS step = 0.002682965 Function value and RMS = -10089.8739516810 0.0007978778 after 2191 LBFGS steps Proposed step size: 0.0008977254 New energy: -10089.8739521326 LBFGS step = 0.000897725 Function value and RMS = -10089.8739521326 0.0006839728 after 2192 LBFGS steps Proposed step size: 0.0003830446 New energy: -10089.8739525098 LBFGS step = 0.000383045 Function value and RMS = -10089.8739525098 0.0003685060 after 2193 LBFGS steps Proposed step size: 0.0000667821 New energy: -10089.8739530509 LBFGS step = 0.000066782 Function value and RMS = -10089.8739530509 0.0002686272 after 2194 LBFGS steps Proposed step size: 0.0007707324 New energy: -10089.8739537792 LBFGS step = 0.000770732 Function value and RMS = -10089.8739537792 0.0003928131 after 2195 LBFGS steps Proposed step size: 0.0013089682 New energy: -10089.8739545597 LBFGS step = 0.001308968 Function value and RMS = -10089.8739545597 0.0004216450 after 2196 LBFGS steps Proposed step size: 0.0038830819 New energy: -10089.8739522845 LBFGS step = 0.003883082 Function value and RMS = -10089.8739522845 0.0023395193 after 2197 LBFGS steps Proposed step size: 0.0010470734 New energy: -10089.8739557117 LBFGS step = 0.001047073 Function value and RMS = -10089.8739557117 0.0003537258 after 2198 LBFGS steps Proposed step size: 0.0000925500 New energy: -10089.8739558924 LBFGS step = 0.000092550 Function value and RMS = -10089.8739558924 0.0002692212 after 2199 LBFGS steps Proposed step size: 0.0008914472 New energy: -10089.8739566104 LBFGS step = 0.000891447 Function value and RMS = -10089.8739566104 0.0003514896 after 2200 LBFGS steps Proposed step size: 0.0010393947 New energy: -10089.8739571450 LBFGS step = 0.001039395 Function value and RMS = -10089.8739571450 0.0006605297 after 2201 LBFGS steps Proposed step size: 0.0010955305 New energy: -10089.8739578286 LBFGS step = 0.001095530 Function value and RMS = -10089.8739578286 0.0003868432 after 2202 LBFGS steps Proposed step size: 0.0009055253 New energy: -10089.8739584275 LBFGS step = 0.000905525 Function value and RMS = -10089.8739584275 0.0003127114 after 2203 LBFGS steps Proposed step size: 0.0009022016 New energy: -10089.8739588074 LBFGS step = 0.000902202 Function value and RMS = -10089.8739588074 0.0005483333 after 2204 LBFGS steps Proposed step size: 0.0008770186 New energy: -10089.8739593877 LBFGS step = 0.000877019 Function value and RMS = -10089.8739593877 0.0004237484 after 2205 LBFGS steps Proposed step size: 0.0007197154 New energy: -10089.8739599464 LBFGS step = 0.000719715 Function value and RMS = -10089.8739599464 0.0003545842 after 2206 LBFGS steps Proposed step size: 0.0010856062 New energy: -10089.8739605211 LBFGS step = 0.001085606 Function value and RMS = -10089.8739605211 0.0005886819 after 2207 LBFGS steps Proposed step size: 0.0011054903 New energy: -10089.8739609960 LBFGS step = 0.001105490 Function value and RMS = -10089.8739609960 0.0004505137 after 2208 LBFGS steps Proposed step size: 0.0002784335 New energy: -10089.8739613332 LBFGS step = 0.000278433 Function value and RMS = -10089.8739613332 0.0003547157 after 2209 LBFGS steps Proposed step size: 0.0010255916 New energy: -10089.8739619832 LBFGS step = 0.001025592 Function value and RMS = -10089.8739619832 0.0004586374 after 2210 LBFGS steps Proposed step size: 0.0009075137 New energy: -10089.8739624172 LBFGS step = 0.000907514 Function value and RMS = -10089.8739624172 0.0005679234 after 2211 LBFGS steps Proposed step size: 0.0002665832 New energy: -10089.8739627134 LBFGS step = 0.000266583 Function value and RMS = -10089.8739627134 0.0003882940 after 2212 LBFGS steps Proposed step size: 0.0011499611 New energy: -10089.8739634445 LBFGS step = 0.001149961 Function value and RMS = -10089.8739634445 0.0003075097 after 2213 LBFGS steps Proposed step size: 0.0006146919 New energy: -10089.8739636913 LBFGS step = 0.000614692 Function value and RMS = -10089.8739636913 0.0003706963 after 2214 LBFGS steps Proposed step size: 0.0017840549 New energy: -10089.8739643991 LBFGS step = 0.001784055 Function value and RMS = -10089.8739643991 0.0004251046 after 2215 LBFGS steps Proposed step size: 0.0004779245 New energy: -10089.8739649002 LBFGS step = 0.000477925 Function value and RMS = -10089.8739649002 0.0005068741 after 2216 LBFGS steps Proposed step size: 0.0001691020 New energy: -10089.8739652503 LBFGS step = 0.000169102 Function value and RMS = -10089.8739652503 0.0003598602 after 2217 LBFGS steps Proposed step size: 0.0004999506 New energy: -10089.8739658315 LBFGS step = 0.000499951 Function value and RMS = -10089.8739658315 0.0003329280 after 2218 LBFGS steps Proposed step size: 0.0008197751 New energy: -10089.8739663037 LBFGS step = 0.000819775 Function value and RMS = -10089.8739663037 0.0005411502 after 2219 LBFGS steps Proposed step size: 0.0008447213 New energy: -10089.8739666846 LBFGS step = 0.000844721 Function value and RMS = -10089.8739666846 0.0003795426 after 2220 LBFGS steps Proposed step size: 0.0014688762 New energy: -10089.8739672881 LBFGS step = 0.001468876 Function value and RMS = -10089.8739672881 0.0003384315 after 2221 LBFGS steps Proposed step size: 0.0012402551 New energy: -10089.8739676680 LBFGS step = 0.001240255 Function value and RMS = -10089.8739676680 0.0005844711 after 2222 LBFGS steps Proposed step size: 0.0005661986 New energy: -10089.8739681672 LBFGS step = 0.000566199 Function value and RMS = -10089.8739681672 0.0004028553 after 2223 LBFGS steps Proposed step size: 0.0008190319 New energy: -10089.8739688462 LBFGS step = 0.000819032 Function value and RMS = -10089.8739688462 0.0003446888 after 2224 LBFGS steps Proposed step size: 0.0006123288 New energy: -10089.8739691982 LBFGS step = 0.000612329 Function value and RMS = -10089.8739691982 0.0005571838 after 2225 LBFGS steps Proposed step size: 0.0003652696 New energy: -10089.8739696126 LBFGS step = 0.000365270 Function value and RMS = -10089.8739696126 0.0003594527 after 2226 LBFGS steps Proposed step size: 0.0008076812 New energy: -10089.8739700532 LBFGS step = 0.000807681 Function value and RMS = -10089.8739700532 0.0003217243 after 2227 LBFGS steps Proposed step size: 0.0007501706 New energy: -10089.8739705691 LBFGS step = 0.000750171 Function value and RMS = -10089.8739705691 0.0004016585 after 2228 LBFGS steps Proposed step size: 0.0015146068 New energy: -10089.8739710357 LBFGS step = 0.001514607 Function value and RMS = -10089.8739710357 0.0006093322 after 2229 LBFGS steps Proposed step size: 0.0004692929 New energy: -10089.8739715768 LBFGS step = 0.000469293 Function value and RMS = -10089.8739715768 0.0003335886 after 2230 LBFGS steps Proposed step size: 0.0003549914 New energy: -10089.8739719735 LBFGS step = 0.000354991 Function value and RMS = -10089.8739719735 0.0003504982 after 2231 LBFGS steps Proposed step size: 0.0005378128 New energy: -10089.8739724392 LBFGS step = 0.000537813 Function value and RMS = -10089.8739724392 0.0004258677 after 2232 LBFGS steps Proposed step size: 0.0013577917 New energy: -10089.8739727279 LBFGS step = 0.001357792 Function value and RMS = -10089.8739727279 0.0008659719 after 2233 LBFGS steps Proposed step size: 0.0001595647 New energy: -10089.8739733100 LBFGS step = 0.000159565 Function value and RMS = -10089.8739733100 0.0003168416 after 2234 LBFGS steps Proposed step size: 0.0003247230 New energy: -10089.8739735596 LBFGS step = 0.000324723 Function value and RMS = -10089.8739735596 0.0002741820 after 2235 LBFGS steps Proposed step size: 0.0006377863 New energy: -10089.8739739358 LBFGS step = 0.000637786 Function value and RMS = -10089.8739739358 0.0003448226 after 2236 LBFGS steps Proposed step size: 0.0010379195 New energy: -10089.8739744816 LBFGS step = 0.001037919 Function value and RMS = -10089.8739744816 0.0004301071 after 2237 LBFGS steps Proposed step size: 0.0020832374 New energy: -10089.8739746260 LBFGS step = 0.002083237 Function value and RMS = -10089.8739746260 0.0009067680 after 2238 LBFGS steps Proposed step size: 0.0002655502 New energy: -10089.8739754306 LBFGS step = 0.000265550 Function value and RMS = -10089.8739754306 0.0002787657 after 2239 LBFGS steps Proposed step size: 0.0000688087 New energy: -10089.8739755489 LBFGS step = 0.000068809 Function value and RMS = -10089.8739755489 0.0002645600 after 2240 LBFGS steps Proposed step size: 0.0003691147 New energy: -10089.8739760146 LBFGS step = 0.000369115 Function value and RMS = -10089.8739760146 0.0003603052 after 2241 LBFGS steps Proposed step size: 0.0010372360 New energy: -10089.8739764430 LBFGS step = 0.001037236 Function value and RMS = -10089.8739764430 0.0007393119 after 2242 LBFGS steps Proposed step size: 0.0008282423 New energy: -10089.8739769319 LBFGS step = 0.000828242 Function value and RMS = -10089.8739769319 0.0003658765 after 2243 LBFGS steps Proposed step size: 0.0008272033 New energy: -10089.8739773752 LBFGS step = 0.000827203 Function value and RMS = -10089.8739773752 0.0002859157 after 2244 LBFGS steps Proposed step size: 0.0009046226 New energy: -10089.8739777282 LBFGS step = 0.000904623 Function value and RMS = -10089.8739777282 0.0003579240 after 2245 LBFGS steps Proposed step size: 0.0012086040 New energy: -10089.8739780784 LBFGS step = 0.001208604 Function value and RMS = -10089.8739780784 0.0006084067 after 2246 LBFGS steps Proposed step size: 0.0007353050 New energy: -10089.8739787703 LBFGS step = 0.000735305 Function value and RMS = -10089.8739787703 0.0003657230 after 2247 LBFGS steps Proposed step size: 0.0002773704 New energy: -10089.8739792220 LBFGS step = 0.000277370 Function value and RMS = -10089.8739792220 0.0002922334 after 2248 LBFGS steps Proposed step size: 0.0004496957 New energy: -10089.8739796309 LBFGS step = 0.000449696 Function value and RMS = -10089.8739796309 0.0004162682 after 2249 LBFGS steps Proposed step size: 0.0007484038 New energy: -10089.8739800723 LBFGS step = 0.000748404 Function value and RMS = -10089.8739800723 0.0004993028 after 2250 LBFGS steps Proposed step size: 0.0006445060 New energy: -10089.8739804514 LBFGS step = 0.000644506 Function value and RMS = -10089.8739804514 0.0003560081 after 2251 LBFGS steps Proposed step size: 0.0014895019 New energy: -10089.8739810800 LBFGS step = 0.001489502 Function value and RMS = -10089.8739810800 0.0004056879 after 2252 LBFGS steps Proposed step size: 0.0008858528 New energy: -10089.8739813892 LBFGS step = 0.000885853 Function value and RMS = -10089.8739813892 0.0005014762 after 2253 LBFGS steps Proposed step size: 0.0003330889 New energy: -10089.8739817189 LBFGS step = 0.000333089 Function value and RMS = -10089.8739817189 0.0003939158 after 2254 LBFGS steps Proposed step size: 0.0012505760 New energy: -10089.8739824397 LBFGS step = 0.001250576 Function value and RMS = -10089.8739824397 0.0004038832 after 2255 LBFGS steps Proposed step size: 0.0007814358 New energy: -10089.8739826716 LBFGS step = 0.000781436 Function value and RMS = -10089.8739826716 0.0006344609 after 2256 LBFGS steps Proposed step size: 0.0000406760 New energy: -10089.8739829194 LBFGS step = 0.000040676 Function value and RMS = -10089.8739829194 0.0003634065 after 2257 LBFGS steps Proposed step size: 0.0005137683 New energy: -10089.8739835117 LBFGS step = 0.000513768 Function value and RMS = -10089.8739835117 0.0002958308 after 2258 LBFGS steps Proposed step size: 0.0008021687 New energy: -10089.8739838386 LBFGS step = 0.000802169 Function value and RMS = -10089.8739838386 0.0003632541 after 2259 LBFGS steps Proposed step size: 0.0013064300 New energy: -10089.8739844291 LBFGS step = 0.001306430 Function value and RMS = -10089.8739844291 0.0003853744 after 2260 LBFGS steps Proposed step size: 0.0026381268 New energy: -10089.8739817468 LBFGS step = 0.002638127 Function value and RMS = -10089.8739817468 0.0022728335 after 2261 LBFGS steps Proposed step size: 0.0009169340 New energy: -10089.8739850912 LBFGS step = 0.000916934 Function value and RMS = -10089.8739850912 0.0002730731 after 2262 LBFGS steps Proposed step size: 0.0000141527 New energy: -10089.8739853147 LBFGS step = 0.000014153 Function value and RMS = -10089.8739853147 0.0002233426 after 2263 LBFGS steps Proposed step size: 0.0005124777 New energy: -10089.8739857282 LBFGS step = 0.000512478 Function value and RMS = -10089.8739857282 0.0002908315 after 2264 LBFGS steps Proposed step size: 0.0008270327 New energy: -10089.8739858996 LBFGS step = 0.000827033 Function value and RMS = -10089.8739858996 0.0007420226 after 2265 LBFGS steps Proposed step size: 0.0002805692 New energy: -10089.8739864109 LBFGS step = 0.000280569 Function value and RMS = -10089.8739864109 0.0003315734 after 2266 LBFGS steps Proposed step size: 0.0005461059 New energy: -10089.8739866605 LBFGS step = 0.000546106 Function value and RMS = -10089.8739866605 0.0002389289 after 2267 LBFGS steps Proposed step size: 0.0006391465 New energy: -10089.8739869148 LBFGS step = 0.000639146 Function value and RMS = -10089.8739869148 0.0003002807 after 2268 LBFGS steps Proposed step size: 0.0008973580 New energy: -10089.8739874735 LBFGS step = 0.000897358 Function value and RMS = -10089.8739874735 0.0003513788 after 2269 LBFGS steps Proposed step size: 0.0020093028 New energy: -10089.8739870014 LBFGS step = 0.002009303 Function value and RMS = -10089.8739870014 0.0014698415 after 2270 LBFGS steps Proposed step size: 0.0002652752 New energy: -10089.8739883592 LBFGS step = 0.000265275 Function value and RMS = -10089.8739883592 0.0003261758 after 2271 LBFGS steps Proposed step size: 0.0000877286 New energy: -10089.8739885995 LBFGS step = 0.000087729 Function value and RMS = -10089.8739885995 0.0002338213 after 2272 LBFGS steps Proposed step size: 0.0003477893 New energy: -10089.8739890531 LBFGS step = 0.000347789 Function value and RMS = -10089.8739890531 0.0003093970 after 2273 LBFGS steps Proposed step size: 0.0008213809 New energy: -10089.8739895159 LBFGS step = 0.000821381 Function value and RMS = -10089.8739895159 0.0004648371 after 2274 LBFGS steps Proposed step size: 0.0015937958 New energy: -10089.8739900831 LBFGS step = 0.001593796 Function value and RMS = -10089.8739900831 0.0004516221 after 2275 LBFGS steps Proposed step size: 0.0004754259 New energy: -10089.8739905171 LBFGS step = 0.000475426 Function value and RMS = -10089.8739905171 0.0002794125 after 2276 LBFGS steps Proposed step size: 0.0007275799 New energy: -10089.8739910331 LBFGS step = 0.000727580 Function value and RMS = -10089.8739910331 0.0003511462 after 2277 LBFGS steps Proposed step size: 0.0006434550 New energy: -10089.8739913516 LBFGS step = 0.000643455 Function value and RMS = -10089.8739913516 0.0005103878 after 2278 LBFGS steps Proposed step size: 0.0007024352 New energy: -10089.8739918265 LBFGS step = 0.000702435 Function value and RMS = -10089.8739918265 0.0003172036 after 2279 LBFGS steps Proposed step size: 0.0007160699 New energy: -10089.8739922736 LBFGS step = 0.000716070 Function value and RMS = -10089.8739922736 0.0002791714 after 2280 LBFGS steps Proposed step size: 0.0008484062 New energy: -10089.8739926210 LBFGS step = 0.000848406 Function value and RMS = -10089.8739926210 0.0005424967 after 2281 LBFGS steps Proposed step size: 0.0004081912 New energy: -10089.8739930391 LBFGS step = 0.000408191 Function value and RMS = -10089.8739930391 0.0003663047 after 2282 LBFGS steps Proposed step size: 0.0005732942 New energy: -10089.8739934443 LBFGS step = 0.000573294 Function value and RMS = -10089.8739934443 0.0003194526 after 2283 LBFGS steps Proposed step size: 0.0008740029 New energy: -10089.8739939099 LBFGS step = 0.000874003 Function value and RMS = -10089.8739939099 0.0003863720 after 2284 LBFGS steps Proposed step size: 0.0012222087 New energy: -10089.8739941148 LBFGS step = 0.001222209 Function value and RMS = -10089.8739941148 0.0006517400 after 2285 LBFGS steps Proposed step size: 0.0002017714 New energy: -10089.8739945684 LBFGS step = 0.000201771 Function value and RMS = -10089.8739945684 0.0003193048 after 2286 LBFGS steps Proposed step size: 0.0002828774 New energy: -10089.8739949251 LBFGS step = 0.000282877 Function value and RMS = -10089.8739949251 0.0002758669 after 2287 LBFGS steps Proposed step size: 0.0004223105 New energy: -10089.8739951728 LBFGS step = 0.000422310 Function value and RMS = -10089.8739951728 0.0003183831 after 2288 LBFGS steps Proposed step size: 0.0009396098 New energy: -10089.8739956506 LBFGS step = 0.000939610 Function value and RMS = -10089.8739956506 0.0005304331 after 2289 LBFGS steps Proposed step size: 0.0010794484 New energy: -10089.8739961227 LBFGS step = 0.001079448 Function value and RMS = -10089.8739961227 0.0003355916 after 2290 LBFGS steps Proposed step size: 0.0002922384 New energy: -10089.8739964413 LBFGS step = 0.000292238 Function value and RMS = -10089.8739964413 0.0002572602 after 2291 LBFGS steps Proposed step size: 0.0007359342 New energy: -10089.8739968585 LBFGS step = 0.000735934 Function value and RMS = -10089.8739968585 0.0004155104 after 2292 LBFGS steps Proposed step size: 0.0007740025 New energy: -10089.8739970857 LBFGS step = 0.000774002 Function value and RMS = -10089.8739970857 0.0006090667 after 2293 LBFGS steps Proposed step size: 0.0001677458 New energy: -10089.8739974229 LBFGS step = 0.000167746 Function value and RMS = -10089.8739974229 0.0003494371 after 2294 LBFGS steps Proposed step size: 0.0007166995 New energy: -10089.8739979295 LBFGS step = 0.000716700 Function value and RMS = -10089.8739979295 0.0002797575 after 2295 LBFGS steps Proposed step size: 0.0005409815 New energy: -10089.8739981400 LBFGS step = 0.000540982 Function value and RMS = -10089.8739981400 0.0003127878 after 2296 LBFGS steps Proposed step size: 0.0014822413 New energy: -10089.8739986932 LBFGS step = 0.001482241 Function value and RMS = -10089.8739986932 0.0005324421 after 2297 LBFGS steps Proposed step size: 0.0019958884 New energy: -10089.8739989661 LBFGS step = 0.001995888 Function value and RMS = -10089.8739989661 0.0007321406 after 2298 LBFGS steps Proposed step size: 0.0005826465 New energy: -10089.8739995603 LBFGS step = 0.000582647 Function value and RMS = -10089.8739995603 0.0002473304 after 2299 LBFGS steps Proposed step size: 0.0001032907 New energy: -10089.8739997130 LBFGS step = 0.000103291 Function value and RMS = -10089.8739997130 0.0002410574 after 2300 LBFGS steps Proposed step size: 0.0003263334 New energy: -10089.8740000883 LBFGS step = 0.000326333 Function value and RMS = -10089.8740000883 0.0003333397 after 2301 LBFGS steps Proposed step size: 0.0010218764 New energy: -10089.8740003984 LBFGS step = 0.001021876 Function value and RMS = -10089.8740003984 0.0006580227 after 2302 LBFGS steps Proposed step size: 0.0010977777 New energy: -10089.8740009265 LBFGS step = 0.001097778 Function value and RMS = -10089.8740009265 0.0003373987 after 2303 LBFGS steps Proposed step size: 0.0007847744 New energy: -10089.8740012255 LBFGS step = 0.000784774 Function value and RMS = -10089.8740012255 0.0002581903 after 2304 LBFGS steps Proposed step size: 0.0010396733 New energy: -10089.8740016827 LBFGS step = 0.001039673 Function value and RMS = -10089.8740016827 0.0003459548 after 2305 LBFGS steps Proposed step size: 0.0011119742 New energy: -10089.8740019398 LBFGS step = 0.001111974 Function value and RMS = -10089.8740019398 0.0005544035 after 2306 LBFGS steps Proposed step size: 0.0005143141 New energy: -10089.8740023645 LBFGS step = 0.000514314 Function value and RMS = -10089.8740023645 0.0003675176 after 2307 LBFGS steps Proposed step size: 0.0004049058 New energy: -10089.8740028217 LBFGS step = 0.000404906 Function value and RMS = -10089.8740028217 0.0002950275 after 2308 LBFGS steps Proposed step size: 0.0004970506 New energy: -10089.8740032166 LBFGS step = 0.000497051 Function value and RMS = -10089.8740032166 0.0004252470 after 2309 LBFGS steps Proposed step size: 0.0007694441 New energy: -10089.8740036190 LBFGS step = 0.000769444 Function value and RMS = -10089.8740036190 0.0004010196 after 2310 LBFGS steps Proposed step size: 0.0013230282 New energy: -10089.8740042001 LBFGS step = 0.001323028 Function value and RMS = -10089.8740042001 0.0003842990 after 2311 LBFGS steps Proposed step size: 0.0019507454 New energy: -10089.8740044609 LBFGS step = 0.001950745 Function value and RMS = -10089.8740044609 0.0007349745 after 2312 LBFGS steps Proposed step size: 0.0000877344 New energy: -10089.8740049656 LBFGS step = 0.000087734 Function value and RMS = -10089.8740049656 0.0003167071 after 2313 LBFGS steps Proposed step size: 0.0001301990 New energy: -10089.8740052534 LBFGS step = 0.000130199 Function value and RMS = -10089.8740052534 0.0002971744 after 2314 LBFGS steps Proposed step size: 0.0006249765 New energy: -10089.8740057191 LBFGS step = 0.000624977 Function value and RMS = -10089.8740057191 0.0003804176 after 2315 LBFGS steps Proposed step size: 0.0011937637 New energy: -10089.8740061168 LBFGS step = 0.001193764 Function value and RMS = -10089.8740061168 0.0007074298 after 2316 LBFGS steps Proposed step size: 0.0008741350 New energy: -10089.8740066430 LBFGS step = 0.000874135 Function value and RMS = -10089.8740066430 0.0003484672 after 2317 LBFGS steps Proposed step size: 0.0007303541 New energy: -10089.8740070807 LBFGS step = 0.000730354 Function value and RMS = -10089.8740070807 0.0002808522 after 2318 LBFGS steps Proposed step size: 0.0009066503 New energy: -10089.8740074579 LBFGS step = 0.000906650 Function value and RMS = -10089.8740074579 0.0003770083 after 2319 LBFGS steps Proposed step size: 0.0013739749 New energy: -10089.8740078965 LBFGS step = 0.001373975 Function value and RMS = -10089.8740078965 0.0006200357 after 2320 LBFGS steps Proposed step size: 0.0006978345 New energy: -10089.8740083231 LBFGS step = 0.000697835 Function value and RMS = -10089.8740083231 0.0003549266 after 2321 LBFGS steps Proposed step size: 0.0005225613 New energy: -10089.8740087571 LBFGS step = 0.000522561 Function value and RMS = -10089.8740087571 0.0002964010 after 2322 LBFGS steps Proposed step size: 0.0006350062 New energy: -10089.8740092833 LBFGS step = 0.000635006 Function value and RMS = -10089.8740092833 0.0003944184 after 2323 LBFGS steps Proposed step size: 0.0012831435 New energy: -10089.8740096353 LBFGS step = 0.001283144 Function value and RMS = -10089.8740096353 0.0006351041 after 2324 LBFGS steps Proposed step size: 0.0007925009 New energy: -10089.8740101559 LBFGS step = 0.000792501 Function value and RMS = -10089.8740101559 0.0003789035 after 2325 LBFGS steps Proposed step size: 0.0008890564 New energy: -10089.8740106970 LBFGS step = 0.000889056 Function value and RMS = -10089.8740106970 0.0003279448 after 2326 LBFGS steps Proposed step size: 0.0009013700 New energy: -10089.8740110788 LBFGS step = 0.000901370 Function value and RMS = -10089.8740110788 0.0004093528 after 2327 LBFGS steps Proposed step size: 0.0015594296 New energy: -10089.8740114719 LBFGS step = 0.001559430 Function value and RMS = -10089.8740114719 0.0005795192 after 2328 LBFGS steps Proposed step size: 0.0005666758 New energy: -10089.8740118751 LBFGS step = 0.000566676 Function value and RMS = -10089.8740118751 0.0003432711 after 2329 LBFGS steps Proposed step size: 0.0005692212 New energy: -10089.8740123650 LBFGS step = 0.000569221 Function value and RMS = -10089.8740123650 0.0003220945 after 2330 LBFGS steps Proposed step size: 0.0006285833 New energy: -10089.8740127161 LBFGS step = 0.000628583 Function value and RMS = -10089.8740127161 0.0003892354 after 2331 LBFGS steps Proposed step size: 0.0014496999 New energy: -10089.8740131939 LBFGS step = 0.001449700 Function value and RMS = -10089.8740131939 0.0005138422 after 2332 LBFGS steps Proposed step size: 0.0008279424 New energy: -10089.8740136717 LBFGS step = 0.000827942 Function value and RMS = -10089.8740136717 0.0003409522 after 2333 LBFGS steps Proposed step size: 0.0007425833 New energy: -10089.8740140414 LBFGS step = 0.000742583 Function value and RMS = -10089.8740140414 0.0003285706 after 2334 LBFGS steps Proposed step size: 0.0007411087 New energy: -10089.8740144176 LBFGS step = 0.000741109 Function value and RMS = -10089.8740144176 0.0004148534 after 2335 LBFGS steps Proposed step size: 0.0013297440 New energy: -10089.8740147883 LBFGS step = 0.001329744 Function value and RMS = -10089.8740147883 0.0005151702 after 2336 LBFGS steps Proposed step size: 0.0005989095 New energy: -10089.8740152968 LBFGS step = 0.000598909 Function value and RMS = -10089.8740152968 0.0003198227 after 2337 LBFGS steps Proposed step size: 0.0005371106 New energy: -10089.8740156181 LBFGS step = 0.000537111 Function value and RMS = -10089.8740156181 0.0003191880 after 2338 LBFGS steps Proposed step size: 0.0005845852 New energy: -10089.8740159506 LBFGS step = 0.000584585 Function value and RMS = -10089.8740159506 0.0003892244 after 2339 LBFGS steps Proposed step size: 0.0012793176 New energy: -10089.8740164330 LBFGS step = 0.001279318 Function value and RMS = -10089.8740164330 0.0004366379 after 2340 LBFGS steps Proposed step size: 0.0008744639 New energy: -10089.8740169527 LBFGS step = 0.000874464 Function value and RMS = -10089.8740169527 0.0003492537 after 2341 LBFGS steps Proposed step size: 0.0009091870 New energy: -10089.8740173569 LBFGS step = 0.000909187 Function value and RMS = -10089.8740173569 0.0003607642 after 2342 LBFGS steps Proposed step size: 0.0006536505 New energy: -10089.8740176642 LBFGS step = 0.000653650 Function value and RMS = -10089.8740176642 0.0003656469 after 2343 LBFGS steps Proposed step size: 0.0008817917 New energy: -10089.8740181392 LBFGS step = 0.000881792 Function value and RMS = -10089.8740181392 0.0004027528 after 2344 LBFGS steps Proposed step size: 0.0009305931 New energy: -10089.8740185900 LBFGS step = 0.000930593 Function value and RMS = -10089.8740185900 0.0003479806 after 2345 LBFGS steps Proposed step size: 0.0005022794 New energy: -10089.8740189653 LBFGS step = 0.000502279 Function value and RMS = -10089.8740189653 0.0003201875 after 2346 LBFGS steps Proposed step size: 0.0008328256 New energy: -10089.8740193257 LBFGS step = 0.000832826 Function value and RMS = -10089.8740193257 0.0003544674 after 2347 LBFGS steps Proposed step size: 0.0009603519 New energy: -10089.8740197495 LBFGS step = 0.000960352 Function value and RMS = -10089.8740197495 0.0004672929 after 2348 LBFGS steps Proposed step size: 0.0006806089 New energy: -10089.8740201630 LBFGS step = 0.000680609 Function value and RMS = -10089.8740201630 0.0003259569 after 2349 LBFGS steps Proposed step size: 0.0008979598 New energy: -10089.8740205802 LBFGS step = 0.000897960 Function value and RMS = -10089.8740205802 0.0003303027 after 2350 LBFGS steps Proposed step size: 0.0006227644 New energy: -10089.8740209276 LBFGS step = 0.000622764 Function value and RMS = -10089.8740209276 0.0003906688 after 2351 LBFGS steps Proposed step size: 0.0008309022 New energy: -10089.8740213513 LBFGS step = 0.000830902 Function value and RMS = -10089.8740213513 0.0003278411 after 2352 LBFGS steps Proposed step size: 0.0009167867 New energy: -10089.8740216689 LBFGS step = 0.000916787 Function value and RMS = -10089.8740216689 0.0004776866 after 2353 LBFGS steps Proposed step size: 0.0003058105 New energy: -10089.8740220172 LBFGS step = 0.000305811 Function value and RMS = -10089.8740220172 0.0003093247 after 2354 LBFGS steps Proposed step size: 0.0003329492 New energy: -10089.8740223730 LBFGS step = 0.000332949 Function value and RMS = -10089.8740223730 0.0003048949 after 2355 LBFGS steps Proposed step size: 0.0008498447 New energy: -10089.8740228126 LBFGS step = 0.000849845 Function value and RMS = -10089.8740228126 0.0003955919 after 2356 LBFGS steps Proposed step size: 0.0011593408 New energy: -10089.8740230575 LBFGS step = 0.001159341 Function value and RMS = -10089.8740230575 0.0006839203 after 2357 LBFGS steps Proposed step size: 0.0003223577 New energy: -10089.8740234999 LBFGS step = 0.000322358 Function value and RMS = -10089.8740234999 0.0003208962 after 2358 LBFGS steps Proposed step size: 0.0004456040 New energy: -10089.8740238100 LBFGS step = 0.000445604 Function value and RMS = -10089.8740238100 0.0002887890 after 2359 LBFGS steps Proposed step size: 0.0006191448 New energy: -10089.8740241658 LBFGS step = 0.000619145 Function value and RMS = -10089.8740241658 0.0003613655 after 2360 LBFGS steps Proposed step size: 0.0011213695 New energy: -10089.8740247265 LBFGS step = 0.001121370 Function value and RMS = -10089.8740247265 0.0005496777 after 2361 LBFGS steps Proposed step size: 0.0015805096 New energy: -10089.8740252862 LBFGS step = 0.001580510 Function value and RMS = -10089.8740252862 0.0004517127 after 2362 LBFGS steps Proposed step size: 0.0001865727 New energy: -10089.8740256215 LBFGS step = 0.000186573 Function value and RMS = -10089.8740256215 0.0002678644 after 2363 LBFGS steps Proposed step size: 0.0003847751 New energy: -10089.8740261095 LBFGS step = 0.000384775 Function value and RMS = -10089.8740261095 0.0003358821 after 2364 LBFGS steps Proposed step size: 0.0006182581 New energy: -10089.8740264410 LBFGS step = 0.000618258 Function value and RMS = -10089.8740264410 0.0004399647 after 2365 LBFGS steps Proposed step size: 0.0012438687 New energy: -10089.8740269700 LBFGS step = 0.001243869 Function value and RMS = -10089.8740269700 0.0003576063 after 2366 LBFGS steps Proposed step size: 0.0015829184 New energy: -10089.8740273053 LBFGS step = 0.001582918 Function value and RMS = -10089.8740273053 0.0006897103 after 2367 LBFGS steps Proposed step size: 0.0006648833 New energy: -10089.8740279051 LBFGS step = 0.000664883 Function value and RMS = -10089.8740279051 0.0003312817 after 2368 LBFGS steps Proposed step size: 0.0003954124 New energy: -10089.8740281891 LBFGS step = 0.000395412 Function value and RMS = -10089.8740281891 0.0003044649 after 2369 LBFGS steps Proposed step size: 0.0008181618 New energy: -10089.8740285877 LBFGS step = 0.000818162 Function value and RMS = -10089.8740285877 0.0003590644 after 2370 LBFGS steps Proposed step size: 0.0016787702 New energy: -10089.8740288569 LBFGS step = 0.001678770 Function value and RMS = -10089.8740288569 0.0009030182 after 2371 LBFGS steps Proposed step size: 0.0003317763 New energy: -10089.8740293803 LBFGS step = 0.000331776 Function value and RMS = -10089.8740293803 0.0003607655 after 2372 LBFGS steps Proposed step size: 0.0004706421 New energy: -10089.8740297630 LBFGS step = 0.000470642 Function value and RMS = -10089.8740297630 0.0002902697 after 2373 LBFGS steps Proposed step size: 0.0009824414 New energy: -10089.8740301654 LBFGS step = 0.000982441 Function value and RMS = -10089.8740301654 0.0003717945 after 2374 LBFGS steps Proposed step size: 0.0014399813 New energy: -10089.8740308043 LBFGS step = 0.001439981 Function value and RMS = -10089.8740308043 0.0004113559 after 2375 LBFGS steps Proposed step size: 0.0034239264 New energy: -10089.8740302389 LBFGS step = 0.003423926 Function value and RMS = -10089.8740302389 0.0014800548 after 2376 LBFGS steps Proposed step size: 0.0009666835 New energy: -10089.8740316257 LBFGS step = 0.000966683 Function value and RMS = -10089.8740316257 0.0002930817 after 2377 LBFGS steps Proposed step size: 0.0000525970 New energy: -10089.8740318976 LBFGS step = 0.000052597 Function value and RMS = -10089.8740318976 0.0002407561 after 2378 LBFGS steps Proposed step size: 0.0005792647 New energy: -10089.8740323056 LBFGS step = 0.000579265 Function value and RMS = -10089.8740323056 0.0003335025 after 2379 LBFGS steps Proposed step size: 0.0011587627 New energy: -10089.8740328141 LBFGS step = 0.001158763 Function value and RMS = -10089.8740328141 0.0005105915 after 2380 LBFGS steps Proposed step size: 0.0022735966 New energy: -10089.8740334138 LBFGS step = 0.002273597 Function value and RMS = -10089.8740334138 0.0004545120 after 2381 LBFGS steps Proposed step size: 0.0009661534 New energy: -10089.8740339531 LBFGS step = 0.000966153 Function value and RMS = -10089.8740339531 0.0003064350 after 2382 LBFGS steps Proposed step size: 0.0014222545 New energy: -10089.8740345500 LBFGS step = 0.001422254 Function value and RMS = -10089.8740345500 0.0004084819 after 2383 LBFGS steps Proposed step size: 0.0010828015 New energy: -10089.8740349170 LBFGS step = 0.001082802 Function value and RMS = -10089.8740349170 0.0005923182 after 2384 LBFGS steps Proposed step size: 0.0005932254 New energy: -10089.8740353296 LBFGS step = 0.000593225 Function value and RMS = -10089.8740353296 0.0003888986 after 2385 LBFGS steps Proposed step size: 0.0011984800 New energy: -10089.8740359247 LBFGS step = 0.001198480 Function value and RMS = -10089.8740359247 0.0003122391 after 2386 LBFGS steps Proposed step size: 0.0007731801 New energy: -10089.8740362786 LBFGS step = 0.000773180 Function value and RMS = -10089.8740362786 0.0004348886 after 2387 LBFGS steps Proposed step size: 0.0010844239 New energy: -10089.8740368029 LBFGS step = 0.001084424 Function value and RMS = -10089.8740368029 0.0003737397 after 2388 LBFGS steps Proposed step size: 0.0017081431 New energy: -10089.8740372499 LBFGS step = 0.001708143 Function value and RMS = -10089.8740372499 0.0006152870 after 2389 LBFGS steps Proposed step size: 0.0009322117 New energy: -10089.8740378059 LBFGS step = 0.000932212 Function value and RMS = -10089.8740378059 0.0003262990 after 2390 LBFGS steps Proposed step size: 0.0001269860 New energy: -10089.8740380611 LBFGS step = 0.000126986 Function value and RMS = -10089.8740380611 0.0003032392 after 2391 LBFGS steps Proposed step size: 0.0007124331 New energy: -10089.8740386013 LBFGS step = 0.000712433 Function value and RMS = -10089.8740386013 0.0005052911 after 2392 LBFGS steps Proposed step size: 0.0012031798 New energy: -10089.8740389887 LBFGS step = 0.001203180 Function value and RMS = -10089.8740389887 0.0004986437 after 2393 LBFGS steps Proposed step size: 0.0004570213 New energy: -10089.8740394050 LBFGS step = 0.000457021 Function value and RMS = -10089.8740394050 0.0003231191 after 2394 LBFGS steps Proposed step size: 0.0013869794 New energy: -10089.8740399145 LBFGS step = 0.001386979 Function value and RMS = -10089.8740399145 0.0003077015 after 2395 LBFGS steps Proposed step size: 0.0009352686 New energy: -10089.8740402292 LBFGS step = 0.000935269 Function value and RMS = -10089.8740402292 0.0004887341 after 2396 LBFGS steps Proposed step size: 0.0006187434 New energy: -10089.8740406102 LBFGS step = 0.000618743 Function value and RMS = -10089.8740406102 0.0003658136 after 2397 LBFGS steps Proposed step size: 0.0011375311 New energy: -10089.8740411932 LBFGS step = 0.001137531 Function value and RMS = -10089.8740411932 0.0003880833 after 2398 LBFGS steps Proposed step size: 0.0008782221 New energy: -10089.8740414949 LBFGS step = 0.000878222 Function value and RMS = -10089.8740414949 0.0005847570 after 2399 LBFGS steps Proposed step size: 0.0001000444 New energy: -10089.8740418945 LBFGS step = 0.000100044 Function value and RMS = -10089.8740418945 0.0003512048 after 2400 LBFGS steps Proposed step size: 0.0006052593 New energy: -10089.8740424253 LBFGS step = 0.000605259 Function value and RMS = -10089.8740424253 0.0002921594 after 2401 LBFGS steps Proposed step size: 0.0006799057 New energy: -10089.8740428919 LBFGS step = 0.000679906 Function value and RMS = -10089.8740428919 0.0003281694 after 2402 LBFGS steps Proposed step size: 0.0019626387 New energy: -10089.8740429766 LBFGS step = 0.001962639 Function value and RMS = -10089.8740429766 0.0010347791 after 2403 LBFGS steps Proposed step size: 0.0003038097 New energy: -10089.8740436388 LBFGS step = 0.000303810 Function value and RMS = -10089.8740436388 0.0003102449 after 2404 LBFGS steps Proposed step size: 0.0000836191 New energy: -10089.8740439285 LBFGS step = 0.000083619 Function value and RMS = -10089.8740439285 0.0002443835 after 2405 LBFGS steps Proposed step size: 0.0004714186 New energy: -10089.8740442535 LBFGS step = 0.000471419 Function value and RMS = -10089.8740442535 0.0003091087 after 2406 LBFGS steps Proposed step size: 0.0008381378 New energy: -10089.8740447573 LBFGS step = 0.000838138 Function value and RMS = -10089.8740447573 0.0004008642 after 2407 LBFGS steps Proposed step size: 0.0023208916 New energy: -10089.8740450479 LBFGS step = 0.002320892 Function value and RMS = -10089.8740450479 0.0008909559 after 2408 LBFGS steps Proposed step size: 0.0000286233 New energy: -10089.8740457902 LBFGS step = 0.000028623 Function value and RMS = -10089.8740457902 0.0002948322 after 2409 LBFGS steps Proposed step size: 0.0001008747 New energy: -10089.8740460277 LBFGS step = 0.000100875 Function value and RMS = -10089.8740460277 0.0002885431 after 2410 LBFGS steps Proposed step size: 0.0006693402 New energy: -10089.8740464915 LBFGS step = 0.000669340 Function value and RMS = -10089.8740464915 0.0003805360 after 2411 LBFGS steps Proposed step size: 0.0014577759 New energy: -10089.8740468621 LBFGS step = 0.001457776 Function value and RMS = -10089.8740468621 0.0008869283 after 2412 LBFGS steps Proposed step size: 0.0007231416 New energy: -10089.8740474293 LBFGS step = 0.000723142 Function value and RMS = -10089.8740474293 0.0003577889 after 2413 LBFGS steps Proposed step size: 0.0005727920 New energy: -10089.8740477636 LBFGS step = 0.000572792 Function value and RMS = -10089.8740477636 0.0002679829 after 2414 LBFGS steps Proposed step size: 0.0007274986 New energy: -10089.8740482042 LBFGS step = 0.000727499 Function value and RMS = -10089.8740482042 0.0003217436 after 2415 LBFGS steps Proposed step size: 0.0010559164 New energy: -10089.8740486652 LBFGS step = 0.001055916 Function value and RMS = -10089.8740486652 0.0004294313 after 2416 LBFGS steps Proposed step size: 0.0019766285 New energy: -10089.8740489613 LBFGS step = 0.001976629 Function value and RMS = -10089.8740489613 0.0006892123 after 2417 LBFGS steps Proposed step size: 0.0001226425 New energy: -10089.8740494968 LBFGS step = 0.000122642 Function value and RMS = -10089.8740494968 0.0002847196 after 2418 LBFGS steps Proposed step size: 0.0000688448 New energy: -10089.8740497362 LBFGS step = 0.000068845 Function value and RMS = -10089.8740497362 0.0002915188 after 2419 LBFGS steps Proposed step size: 0.0003528880 New energy: -10089.8740501767 LBFGS step = 0.000352888 Function value and RMS = -10089.8740501767 0.0003547782 after 2420 LBFGS steps Proposed step size: 0.0013704822 New energy: -10089.8740504403 LBFGS step = 0.001370482 Function value and RMS = -10089.8740504403 0.0008222690 after 2421 LBFGS steps Proposed step size: 0.0008473375 New energy: -10089.8740510363 LBFGS step = 0.000847338 Function value and RMS = -10089.8740510363 0.0003525149 after 2422 LBFGS steps Proposed step size: 0.0007681786 New energy: -10089.8740514517 LBFGS step = 0.000768179 Function value and RMS = -10089.8740514517 0.0002838653 after 2423 LBFGS steps Proposed step size: 0.0010341149 New energy: -10089.8740518149 LBFGS step = 0.001034115 Function value and RMS = -10089.8740518149 0.0003518869 after 2424 LBFGS steps Proposed step size: 0.0012593258 New energy: -10089.8740523355 LBFGS step = 0.001259326 Function value and RMS = -10089.8740523355 0.0005005376 after 2425 LBFGS steps Proposed step size: 0.0018775659 New energy: -10089.8740528552 LBFGS step = 0.001877566 Function value and RMS = -10089.8740528552 0.0004920380 after 2426 LBFGS steps Proposed step size: 0.0000788877 New energy: -10089.8740533534 LBFGS step = 0.000078888 Function value and RMS = -10089.8740533534 0.0002949063 after 2427 LBFGS steps Proposed step size: 0.0000740957 New energy: -10089.8740537195 LBFGS step = 0.000074096 Function value and RMS = -10089.8740537195 0.0003513506 after 2428 LBFGS steps Proposed step size: 0.0005450013 New energy: -10089.8740540491 LBFGS step = 0.000545001 Function value and RMS = -10089.8740540491 0.0004488806 after 2429 LBFGS steps Proposed step size: 0.0012942841 New energy: -10089.8740546638 LBFGS step = 0.001294284 Function value and RMS = -10089.8740546638 0.0003439703 after 2430 LBFGS steps Proposed step size: 0.0017506080 New energy: -10089.8740552729 LBFGS step = 0.001750608 Function value and RMS = -10089.8740552729 0.0004838220 after 2431 LBFGS steps Proposed step size: 0.0018550444 New energy: -10089.8740557246 LBFGS step = 0.001855044 Function value and RMS = -10089.8740557246 0.0004024275 after 2432 LBFGS steps Proposed step size: 0.0004759502 New energy: -10089.8740561968 LBFGS step = 0.000475950 Function value and RMS = -10089.8740561968 0.0003575632 after 2433 LBFGS steps Proposed step size: 0.0009580808 New energy: -10089.8740566624 LBFGS step = 0.000958081 Function value and RMS = -10089.8740566624 0.0006597479 after 2434 LBFGS steps Proposed step size: 0.0003420230 New energy: -10089.8740571570 LBFGS step = 0.000342023 Function value and RMS = -10089.8740571570 0.0003540417 after 2435 LBFGS steps Proposed step size: 0.0001268660 New energy: -10089.8740573982 LBFGS step = 0.000126866 Function value and RMS = -10089.8740573982 0.0003074592 after 2436 LBFGS steps Proposed step size: 0.0014476387 New energy: -10089.8740580799 LBFGS step = 0.001447639 Function value and RMS = -10089.8740580799 0.0005515537 after 2437 LBFGS steps Proposed step size: 0.0016058874 New energy: -10089.8740584971 LBFGS step = 0.001605887 Function value and RMS = -10089.8740584971 0.0006375373 after 2438 LBFGS steps Proposed step size: 0.0001753755 New energy: -10089.8740588306 LBFGS step = 0.000175375 Function value and RMS = -10089.8740588306 0.0003237315 after 2439 LBFGS steps Proposed step size: 0.0007276286 New energy: -10089.8740593530 LBFGS step = 0.000727629 Function value and RMS = -10089.8740593530 0.0002865221 after 2440 LBFGS steps Proposed step size: 0.0009129276 New energy: -10089.8740598941 LBFGS step = 0.000912928 Function value and RMS = -10089.8740598941 0.0003615567 after 2441 LBFGS steps Proposed step size: 0.0018255771 New energy: -10089.8740602704 LBFGS step = 0.001825577 Function value and RMS = -10089.8740602704 0.0009374936 after 2442 LBFGS steps Proposed step size: 0.0008353457 New energy: -10089.8740609623 LBFGS step = 0.000835346 Function value and RMS = -10089.8740609623 0.0003453909 after 2443 LBFGS steps Proposed step size: 0.0002113693 New energy: -10089.8740612930 LBFGS step = 0.000211369 Function value and RMS = -10089.8740612930 0.0002696059 after 2444 LBFGS steps Proposed step size: 0.0005814321 New energy: -10089.8740618629 LBFGS step = 0.000581432 Function value and RMS = -10089.8740618629 0.0003430553 after 2445 LBFGS steps Proposed step size: 0.0013463978 New energy: -10089.8740621964 LBFGS step = 0.001346398 Function value and RMS = -10089.8740621964 0.0006644905 after 2446 LBFGS steps Proposed step size: 0.0010707251 New energy: -10089.8740628827 LBFGS step = 0.001070725 Function value and RMS = -10089.8740628827 0.0003779174 after 2447 LBFGS steps Proposed step size: 0.0009267745 New energy: -10089.8740633884 LBFGS step = 0.000926774 Function value and RMS = -10089.8740633884 0.0002967376 after 2448 LBFGS steps Proposed step size: 0.0012484218 New energy: -10089.8740638401 LBFGS step = 0.001248422 Function value and RMS = -10089.8740638401 0.0004683980 after 2449 LBFGS steps Proposed step size: 0.0011594314 New energy: -10089.8740642900 LBFGS step = 0.001159431 Function value and RMS = -10089.8740642900 0.0005155947 after 2450 LBFGS steps Proposed step size: 0.0005086153 New energy: -10089.8740647193 LBFGS step = 0.000508615 Function value and RMS = -10089.8740647193 0.0003642951 after 2451 LBFGS steps Proposed step size: 0.0012468317 New energy: -10089.8740653470 LBFGS step = 0.001246832 Function value and RMS = -10089.8740653470 0.0004367305 after 2452 LBFGS steps Proposed step size: 0.0006084221 New energy: -10089.8740656674 LBFGS step = 0.000608422 Function value and RMS = -10089.8740656674 0.0004768743 after 2453 LBFGS steps Proposed step size: 0.0002953134 New energy: -10089.8740660148 LBFGS step = 0.000295313 Function value and RMS = -10089.8740660148 0.0003699672 after 2454 LBFGS steps Proposed step size: 0.0019859399 New energy: -10089.8740667030 LBFGS step = 0.001985940 Function value and RMS = -10089.8740667030 0.0004198496 after 2455 LBFGS steps Proposed step size: 0.0006835614 New energy: -10089.8740669666 LBFGS step = 0.000683561 Function value and RMS = -10089.8740669666 0.0006205210 after 2456 LBFGS steps Proposed step size: 0.0000636216 New energy: -10089.8740673056 LBFGS step = 0.000063622 Function value and RMS = -10089.8740673056 0.0003646792 after 2457 LBFGS steps Proposed step size: 0.0004183188 New energy: -10089.8740677284 LBFGS step = 0.000418319 Function value and RMS = -10089.8740677284 0.0002768157 after 2458 LBFGS steps Proposed step size: 0.0004503404 New energy: -10089.8740679799 LBFGS step = 0.000450340 Function value and RMS = -10089.8740679799 0.0003425891 after 2459 LBFGS steps Proposed step size: 0.0011079257 New energy: -10089.8740686821 LBFGS step = 0.001107926 Function value and RMS = -10089.8740686821 0.0004409308 after 2460 LBFGS steps Proposed step size: 0.0023659811 New energy: -10089.8740677368 LBFGS step = 0.002365981 Function value and RMS = -10089.8740677368 0.0016512972 after 2461 LBFGS steps Proposed step size: 0.0006401381 New energy: -10089.8740696022 LBFGS step = 0.000640138 Function value and RMS = -10089.8740696022 0.0003043310 after 2462 LBFGS steps Proposed step size: 0.0001027156 New energy: -10089.8740698276 LBFGS step = 0.000102716 Function value and RMS = -10089.8740698276 0.0002454833 after 2463 LBFGS steps Proposed step size: 0.0008348240 New energy: -10089.8740702821 LBFGS step = 0.000834824 Function value and RMS = -10089.8740702821 0.0003621230 after 2464 LBFGS steps Proposed step size: 0.0012814077 New energy: -10089.8740707878 LBFGS step = 0.001281408 Function value and RMS = -10089.8740707878 0.0006243987 after 2465 LBFGS steps Proposed step size: 0.0010931328 New energy: -10089.8740711706 LBFGS step = 0.001093133 Function value and RMS = -10089.8740711706 0.0003754048 after 2466 LBFGS steps Proposed step size: 0.0011234127 New energy: -10089.8740716968 LBFGS step = 0.001123413 Function value and RMS = -10089.8740716968 0.0002821003 after 2467 LBFGS steps Proposed step size: 0.0011223354 New energy: -10089.8740720674 LBFGS step = 0.001122335 Function value and RMS = -10089.8740720674 0.0004004054 after 2468 LBFGS steps Proposed step size: 0.0015794367 New energy: -10089.8740725340 LBFGS step = 0.001579437 Function value and RMS = -10089.8740725340 0.0005307637 after 2469 LBFGS steps Proposed step size: 0.0008705243 New energy: -10089.8740729475 LBFGS step = 0.000870524 Function value and RMS = -10089.8740729475 0.0003573568 after 2470 LBFGS steps Proposed step size: 0.0008101957 New energy: -10089.8740734151 LBFGS step = 0.000810196 Function value and RMS = -10089.8740734151 0.0003091367 after 2471 LBFGS steps Proposed step size: 0.0007577663 New energy: -10089.8740737215 LBFGS step = 0.000757766 Function value and RMS = -10089.8740737215 0.0004149561 after 2472 LBFGS steps Proposed step size: 0.0008988194 New energy: -10089.8740741387 LBFGS step = 0.000898819 Function value and RMS = -10089.8740741387 0.0003890739 after 2473 LBFGS steps Proposed step size: 0.0020444587 New energy: -10089.8740746370 LBFGS step = 0.002044459 Function value and RMS = -10089.8740746370 0.0005228464 after 2474 LBFGS steps Proposed step size: 0.0016087591 New energy: -10089.8740751324 LBFGS step = 0.001608759 Function value and RMS = -10089.8740751324 0.0004352724 after 2475 LBFGS steps Proposed step size: 0.0000922980 New energy: -10089.8740754090 LBFGS step = 0.000092298 Function value and RMS = -10089.8740754090 0.0003196913 after 2476 LBFGS steps Proposed step size: 0.0006652201 New energy: -10089.8740758933 LBFGS step = 0.000665220 Function value and RMS = -10089.8740758933 0.0003389258 after 2477 LBFGS steps Proposed step size: 0.0012243951 New energy: -10089.8740762621 LBFGS step = 0.001224395 Function value and RMS = -10089.8740762621 0.0005450419 after 2478 LBFGS steps Proposed step size: 0.0009776785 New energy: -10089.8740765853 LBFGS step = 0.000977678 Function value and RMS = -10089.8740765853 0.0003525507 after 2479 LBFGS steps Proposed step size: 0.0014276541 New energy: -10089.8740770705 LBFGS step = 0.001427654 Function value and RMS = -10089.8740770705 0.0003140946 after 2480 LBFGS steps Proposed step size: 0.0010313731 New energy: -10089.8740774114 LBFGS step = 0.001031373 Function value and RMS = -10089.8740774114 0.0003911403 after 2481 LBFGS steps Proposed step size: 0.0011173137 New energy: -10089.8740778342 LBFGS step = 0.001117314 Function value and RMS = -10089.8740778342 0.0003583461 after 2482 LBFGS steps Proposed step size: 0.0011934078 New energy: -10089.8740782347 LBFGS step = 0.001193408 Function value and RMS = -10089.8740782347 0.0005878616 after 2483 LBFGS steps Proposed step size: 0.0003523616 New energy: -10089.8740786621 LBFGS step = 0.000352362 Function value and RMS = -10089.8740786621 0.0002857634 after 2484 LBFGS steps Proposed step size: 0.0001064067 New energy: -10089.8740788586 LBFGS step = 0.000106407 Function value and RMS = -10089.8740788586 0.0002951270 after 2485 LBFGS steps Proposed step size: 0.0007214153 New energy: -10089.8740792666 LBFGS step = 0.000721415 Function value and RMS = -10089.8740792666 0.0003660058 after 2486 LBFGS steps Proposed step size: 0.0018068379 New energy: -10089.8740794482 LBFGS step = 0.001806838 Function value and RMS = -10089.8740794482 0.0008903464 after 2487 LBFGS steps Proposed step size: 0.0003075893 New energy: -10089.8740799874 LBFGS step = 0.000307589 Function value and RMS = -10089.8740799874 0.0003296717 after 2488 LBFGS steps Proposed step size: 0.0005856121 New energy: -10089.8740802100 LBFGS step = 0.000585612 Function value and RMS = -10089.8740802100 0.0002469466 after 2489 LBFGS steps Proposed step size: 0.0010019868 New energy: -10089.8740805211 LBFGS step = 0.001001987 Function value and RMS = -10089.8740805211 0.0003415717 after 2490 LBFGS steps Proposed step size: 0.0011746045 New energy: -10089.8740810575 LBFGS step = 0.001174604 Function value and RMS = -10089.8740810575 0.0003824776 after 2491 LBFGS steps Proposed step size: 0.0028379120 New energy: -10089.8740806663 LBFGS step = 0.002837912 Function value and RMS = -10089.8740806663 0.0013762269 after 2492 LBFGS steps Proposed step size: 0.0007330388 New energy: -10089.8740818491 LBFGS step = 0.000733039 Function value and RMS = -10089.8740818491 0.0003075565 after 2493 LBFGS steps Proposed step size: 0.0001646702 New energy: -10089.8740821173 LBFGS step = 0.000164670 Function value and RMS = -10089.8740821173 0.0002356023 after 2494 LBFGS steps Proposed step size: 0.0003780726 New energy: -10089.8740825457 LBFGS step = 0.000378073 Function value and RMS = -10089.8740825457 0.0003254761 after 2495 LBFGS steps Proposed step size: 0.0009796543 New energy: -10089.8740830105 LBFGS step = 0.000979654 Function value and RMS = -10089.8740830105 0.0003782161 after 2496 LBFGS steps Proposed step size: 0.0031348334 New energy: -10089.8740828186 LBFGS step = 0.003134833 Function value and RMS = -10089.8740828186 0.0011916427 after 2497 LBFGS steps Proposed step size: 0.0003830499 New energy: -10089.8740837714 LBFGS step = 0.000383050 Function value and RMS = -10089.8740837714 0.0002698594 after 2498 LBFGS steps Proposed step size: 0.0001293690 New energy: -10089.8740840070 LBFGS step = 0.000129369 Function value and RMS = -10089.8740840070 0.0002434646 after 2499 LBFGS steps Proposed step size: 0.0007422540 New energy: -10089.8740843926 LBFGS step = 0.000742254 Function value and RMS = -10089.8740843926 0.0003181649 after 2500 LBFGS steps Proposed step size: 0.0010300786 New energy: -10089.8740848638 LBFGS step = 0.001030079 Function value and RMS = -10089.8740848638 0.0006249224 after 2501 LBFGS steps Proposed step size: 0.0012142167 New energy: -10089.8740854431 LBFGS step = 0.001214217 Function value and RMS = -10089.8740854431 0.0003328131 after 2502 LBFGS steps Proposed step size: 0.0006166947 New energy: -10089.8740857430 LBFGS step = 0.000616695 Function value and RMS = -10089.8740857430 0.0002646451 after 2503 LBFGS steps Proposed step size: 0.0007663855 New energy: -10089.8740862086 LBFGS step = 0.000766386 Function value and RMS = -10089.8740862086 0.0004069314 after 2504 LBFGS steps Proposed step size: 0.0010460265 New energy: -10089.8740865579 LBFGS step = 0.001046026 Function value and RMS = -10089.8740865579 0.0005469100 after 2505 LBFGS steps Proposed step size: 0.0004362569 New energy: -10089.8740868811 LBFGS step = 0.000436257 Function value and RMS = -10089.8740868811 0.0003643941 after 2506 LBFGS steps Proposed step size: 0.0010716949 New energy: -10089.8740875302 LBFGS step = 0.001071695 Function value and RMS = -10089.8740875302 0.0003433370 after 2507 LBFGS steps Proposed step size: 0.0007062077 New energy: -10089.8740878254 LBFGS step = 0.000706208 Function value and RMS = -10089.8740878254 0.0004296393 after 2508 LBFGS steps Proposed step size: 0.0007642458 New energy: -10089.8740881225 LBFGS step = 0.000764246 Function value and RMS = -10089.8740881225 0.0003837582 after 2509 LBFGS steps Proposed step size: 0.0020879635 New energy: -10089.8740885789 LBFGS step = 0.002087964 Function value and RMS = -10089.8740885789 0.0009567714 after 2510 LBFGS steps Proposed step size: 0.0005293025 New energy: -10089.8740892969 LBFGS step = 0.000529303 Function value and RMS = -10089.8740892969 0.0002931527 after 2511 LBFGS steps Proposed step size: 0.0001708015 New energy: -10089.8740895176 LBFGS step = 0.000170801 Function value and RMS = -10089.8740895176 0.0002528526 after 2512 LBFGS steps Proposed step size: 0.0004665412 New energy: -10089.8740900038 LBFGS step = 0.000466541 Function value and RMS = -10089.8740900038 0.0003717095 after 2513 LBFGS steps Proposed step size: 0.0015186401 New energy: -10089.8740899963 LBFGS step = 0.001518640 Function value and RMS = -10089.8740899963 0.0009347541 after 2514 LBFGS steps Proposed step size: 0.0000840096 New energy: -10089.8740906417 LBFGS step = 0.000084010 Function value and RMS = -10089.8740906417 0.0002987608 after 2515 LBFGS steps Proposed step size: 0.0004129935 New energy: -10089.8740908299 LBFGS step = 0.000412994 Function value and RMS = -10089.8740908299 0.0002212830 after 2516 LBFGS steps Proposed step size: 0.0009731459 New energy: -10089.8740911772 LBFGS step = 0.000973146 Function value and RMS = -10089.8740911772 0.0002966288 after 2517 LBFGS steps Proposed step size: 0.0008982744 New energy: -10089.8740915963 LBFGS step = 0.000898274 Function value and RMS = -10089.8740915963 0.0003416090 after 2518 LBFGS steps Proposed step size: 0.0026268726 New energy: -10089.8740911232 LBFGS step = 0.002626873 Function value and RMS = -10089.8740911232 0.0012914713 after 2519 LBFGS steps Proposed step size: 0.0008745574 New energy: -10089.8740922855 LBFGS step = 0.000874557 Function value and RMS = -10089.8740922855 0.0002640429 after 2520 LBFGS steps Proposed step size: 0.0001266619 New energy: -10089.8740924448 LBFGS step = 0.000126662 Function value and RMS = -10089.8740924448 0.0002216432 after 2521 LBFGS steps Proposed step size: 0.0003795913 New energy: -10089.8740928741 LBFGS step = 0.000379591 Function value and RMS = -10089.8740928741 0.0003086536 after 2522 LBFGS steps Proposed step size: 0.0011419889 New energy: -10089.8740933379 LBFGS step = 0.001141989 Function value and RMS = -10089.8740933379 0.0005021023 after 2523 LBFGS steps Proposed step size: 0.0018682890 New energy: -10089.8740938362 LBFGS step = 0.001868289 Function value and RMS = -10089.8740938362 0.0004033909 after 2524 LBFGS steps Proposed step size: 0.0009649672 New energy: -10089.8740942851 LBFGS step = 0.000964967 Function value and RMS = -10089.8740942851 0.0002887485 after 2525 LBFGS steps Proposed step size: 0.0016464292 New energy: -10089.8740947954 LBFGS step = 0.001646429 Function value and RMS = -10089.8740947954 0.0003898273 after 2526 LBFGS steps Proposed step size: 0.0006765070 New energy: -10089.8740951167 LBFGS step = 0.000676507 Function value and RMS = -10089.8740951167 0.0004390845 after 2527 LBFGS steps Proposed step size: 0.0007278919 New energy: -10089.8740956001 LBFGS step = 0.000727892 Function value and RMS = -10089.8740956001 0.0003724861 after 2528 LBFGS steps Proposed step size: 0.0014809032 New energy: -10089.8740960192 LBFGS step = 0.001480903 Function value and RMS = -10089.8740960192 0.0007830051 after 2529 LBFGS steps Proposed step size: 0.0001574812 New energy: -10089.8740965659 LBFGS step = 0.000157481 Function value and RMS = -10089.8740965659 0.0003414659 after 2530 LBFGS steps Proposed step size: 0.0001518587 New energy: -10089.8740968443 LBFGS step = 0.000151859 Function value and RMS = -10089.8740968443 0.0003180409 after 2531 LBFGS steps Proposed step size: 0.0011075233 New energy: -10089.8740973882 LBFGS step = 0.001107523 Function value and RMS = -10089.8740973882 0.0003908876 after 2532 LBFGS steps Proposed step size: 0.0016970497 New energy: -10089.8740976648 LBFGS step = 0.001697050 Function value and RMS = -10089.8740976648 0.0008189832 after 2533 LBFGS steps Proposed step size: 0.0007378711 New energy: -10089.8740982618 LBFGS step = 0.000737871 Function value and RMS = -10089.8740982618 0.0003808416 after 2534 LBFGS steps Proposed step size: 0.0008885375 New energy: -10089.8740987610 LBFGS step = 0.000888537 Function value and RMS = -10089.8740987610 0.0002795079 after 2535 LBFGS steps Proposed step size: 0.0008403230 New energy: -10089.8740990525 LBFGS step = 0.000840323 Function value and RMS = -10089.8740990525 0.0003548705 after 2536 LBFGS steps Proposed step size: 0.0011520342 New energy: -10089.8740996895 LBFGS step = 0.001152034 Function value and RMS = -10089.8740996895 0.0004047976 after 2537 LBFGS steps Proposed step size: 0.0027702924 New energy: -10089.8740991456 LBFGS step = 0.002770292 Function value and RMS = -10089.8740991456 0.0014812800 after 2538 LBFGS steps Proposed step size: 0.0008553752 New energy: -10089.8741005156 LBFGS step = 0.000855375 Function value and RMS = -10089.8741005156 0.0003080590 after 2539 LBFGS steps Proposed step size: 0.0000796781 New energy: -10089.8741007727 LBFGS step = 0.000079678 Function value and RMS = -10089.8741007727 0.0002508494 after 2540 LBFGS steps Proposed step size: 0.0005476983 New energy: -10089.8741012849 LBFGS step = 0.000547698 Function value and RMS = -10089.8741012849 0.0003404789 after 2541 LBFGS steps Proposed step size: 0.0011217642 New energy: -10089.8741018120 LBFGS step = 0.001121764 Function value and RMS = -10089.8741018120 0.0004880362 after 2542 LBFGS steps Proposed step size: 0.0023949975 New energy: -10089.8741023717 LBFGS step = 0.002394997 Function value and RMS = -10089.8741023717 0.0004942339 after 2543 LBFGS steps Proposed step size: 0.0006075633 New energy: -10089.8741028840 LBFGS step = 0.000607563 Function value and RMS = -10089.8741028840 0.0002933713 after 2544 LBFGS steps Proposed step size: 0.0007109224 New energy: -10089.8741033236 LBFGS step = 0.000710922 Function value and RMS = -10089.8741033236 0.0003565086 after 2545 LBFGS steps Proposed step size: 0.0007645954 New energy: -10089.8741037566 LBFGS step = 0.000764595 Function value and RMS = -10089.8741037566 0.0004545729 after 2546 LBFGS steps Proposed step size: 0.0012328454 New energy: -10089.8741042865 LBFGS step = 0.001232845 Function value and RMS = -10089.8741042865 0.0003642906 after 2547 LBFGS steps Proposed step size: 0.0009042910 New energy: -10089.8741045622 LBFGS step = 0.000904291 Function value and RMS = -10089.8741045622 0.0003798909 after 2548 LBFGS steps Proposed step size: 0.0009201834 New energy: -10089.8741050763 LBFGS step = 0.000920183 Function value and RMS = -10089.8741050763 0.0003837574 after 2549 LBFGS steps Proposed step size: 0.0005197647 New energy: -10089.8741054200 LBFGS step = 0.000519765 Function value and RMS = -10089.8741054200 0.0003705006 after 2550 LBFGS steps Proposed step size: 0.0012642583 New energy: -10089.8741059946 LBFGS step = 0.001264258 Function value and RMS = -10089.8741059946 0.0004525135 after 2551 LBFGS steps Proposed step size: 0.0013068727 New energy: -10089.8741063895 LBFGS step = 0.001306873 Function value and RMS = -10089.8741063895 0.0004329447 after 2552 LBFGS steps Proposed step size: 0.0004032531 New energy: -10089.8741067275 LBFGS step = 0.000403253 Function value and RMS = -10089.8741067275 0.0003372215 after 2553 LBFGS steps Proposed step size: 0.0012485803 New energy: -10089.8741073469 LBFGS step = 0.001248580 Function value and RMS = -10089.8741073469 0.0003983080 after 2554 LBFGS steps Proposed step size: 0.0013243864 New energy: -10089.8741076309 LBFGS step = 0.001324386 Function value and RMS = -10089.8741076309 0.0006614577 after 2555 LBFGS steps Proposed step size: 0.0002674741 New energy: -10089.8741080267 LBFGS step = 0.000267474 Function value and RMS = -10089.8741080267 0.0003741811 after 2556 LBFGS steps Proposed step size: 0.0007639044 New energy: -10089.8741086423 LBFGS step = 0.000763904 Function value and RMS = -10089.8741086423 0.0003271063 after 2557 LBFGS steps Proposed step size: 0.0007845823 New energy: -10089.8741089851 LBFGS step = 0.000784582 Function value and RMS = -10089.8741089851 0.0003823217 after 2558 LBFGS steps Proposed step size: 0.0023841860 New energy: -10089.8741097478 LBFGS step = 0.002384186 Function value and RMS = -10089.8741097478 0.0007793844 after 2559 LBFGS steps Proposed step size: 0.0021969009 New energy: -10089.8741103392 LBFGS step = 0.002196901 Function value and RMS = -10089.8741103392 0.0004598412 after 2560 LBFGS steps Proposed step size: 0.0001454117 New energy: -10089.8741108133 LBFGS step = 0.000145412 Function value and RMS = -10089.8741108133 0.0002856910 after 2561 LBFGS steps Proposed step size: 0.0003618988 New energy: -10089.8741111644 LBFGS step = 0.000361899 Function value and RMS = -10089.8741111644 0.0003421728 after 2562 LBFGS steps Proposed step size: 0.0009863837 New energy: -10089.8741116486 LBFGS step = 0.000986384 Function value and RMS = -10089.8741116486 0.0005293272 after 2563 LBFGS steps Proposed step size: 0.0013246388 New energy: -10089.8741122531 LBFGS step = 0.001324639 Function value and RMS = -10089.8741122531 0.0004197427 after 2564 LBFGS steps Proposed step size: 0.0023029470 New energy: -10089.8741128538 LBFGS step = 0.002302947 Function value and RMS = -10089.8741128538 0.0005671413 after 2565 LBFGS steps Proposed step size: 0.0017381986 New energy: -10089.8741133744 LBFGS step = 0.001738199 Function value and RMS = -10089.8741133744 0.0004089651 after 2566 LBFGS steps Proposed step size: 0.0000917920 New energy: -10089.8741137683 LBFGS step = 0.000091792 Function value and RMS = -10089.8741137683 0.0003425328 after 2567 LBFGS steps Proposed step size: 0.0007596178 New energy: -10089.8741144491 LBFGS step = 0.000759618 Function value and RMS = -10089.8741144491 0.0005010486 after 2568 LBFGS steps Proposed step size: 0.0013047577 New energy: -10089.8741146829 LBFGS step = 0.001304758 Function value and RMS = -10089.8741146829 0.0006533249 after 2569 LBFGS steps Proposed step size: 0.0001852472 New energy: -10089.8741150890 LBFGS step = 0.000185247 Function value and RMS = -10089.8741150890 0.0003349389 after 2570 LBFGS steps Proposed step size: 0.0007853977 New energy: -10089.8741154056 LBFGS step = 0.000785398 Function value and RMS = -10089.8741154056 0.0002585458 after 2571 LBFGS steps Proposed step size: 0.0010644678 New energy: -10089.8741158098 LBFGS step = 0.001064468 Function value and RMS = -10089.8741158098 0.0003327757 after 2572 LBFGS steps Proposed step size: 0.0016499315 New energy: -10089.8741163388 LBFGS step = 0.001649932 Function value and RMS = -10089.8741163388 0.0005902676 after 2573 LBFGS steps Proposed step size: 0.0019868780 New energy: -10089.8741169721 LBFGS step = 0.001986878 Function value and RMS = -10089.8741169721 0.0004106009 after 2574 LBFGS steps Proposed step size: 0.0000794546 New energy: -10089.8741172869 LBFGS step = 0.000079455 Function value and RMS = -10089.8741172869 0.0002760355 after 2575 LBFGS steps Proposed step size: 0.0001938732 New energy: -10089.8741178233 LBFGS step = 0.000193873 Function value and RMS = -10089.8741178233 0.0003927088 after 2576 LBFGS steps Proposed step size: 0.0008207149 New energy: -10089.8741181949 LBFGS step = 0.000820715 Function value and RMS = -10089.8741181949 0.0005470183 after 2577 LBFGS steps Proposed step size: 0.0007655768 New energy: -10089.8741186755 LBFGS step = 0.000765577 Function value and RMS = -10089.8741186755 0.0004035218 after 2578 LBFGS steps Proposed step size: 0.0021028663 New energy: -10089.8741193423 LBFGS step = 0.002102866 Function value and RMS = -10089.8741193423 0.0004346720 after 2579 LBFGS steps Proposed step size: 0.0011481918 New energy: -10089.8741196701 LBFGS step = 0.001148192 Function value and RMS = -10089.8741196701 0.0004908424 after 2580 LBFGS steps Proposed step size: 0.0002660715 New energy: -10089.8741199952 LBFGS step = 0.000266072 Function value and RMS = -10089.8741199952 0.0003871694 after 2581 LBFGS steps Proposed step size: 0.0014814811 New energy: -10089.8741208371 LBFGS step = 0.001481481 Function value and RMS = -10089.8741208371 0.0004394876 after 2582 LBFGS steps Proposed step size: 0.0009944513 New energy: -10089.8741211109 LBFGS step = 0.000994451 Function value and RMS = -10089.8741211109 0.0007015754 after 2583 LBFGS steps Proposed step size: 0.0001033559 New energy: -10089.8741215523 LBFGS step = 0.000103356 Function value and RMS = -10089.8741215523 0.0004117087 after 2584 LBFGS steps Proposed step size: 0.0008678640 New energy: -10089.8741220878 LBFGS step = 0.000867864 Function value and RMS = -10089.8741220878 0.0002994794 after 2585 LBFGS steps Proposed step size: 0.0009848432 New energy: -10089.8741224296 LBFGS step = 0.000984843 Function value and RMS = -10089.8741224296 0.0003767960 after 2586 LBFGS steps Proposed step size: 0.0018297099 New energy: -10089.8741232539 LBFGS step = 0.001829710 Function value and RMS = -10089.8741232539 0.0004359430 after 2587 LBFGS steps Proposed step size: 0.0027204551 New energy: -10089.8741215393 LBFGS step = 0.002720455 Function value and RMS = -10089.8741215393 0.0020374869 after 2588 LBFGS steps Proposed step size: 0.0003851240 New energy: -10089.8741242262 LBFGS step = 0.000385124 Function value and RMS = -10089.8741242262 0.0003498926 after 2589 LBFGS steps Proposed step size: 0.0000675742 New energy: -10089.8741244394 LBFGS step = 0.000067574 Function value and RMS = -10089.8741244394 0.0002724191 after 2590 LBFGS steps Proposed step size: 0.0009965914 New energy: -10089.8741252199 LBFGS step = 0.000996591 Function value and RMS = -10089.8741252199 0.0003702558 after 2591 LBFGS steps Proposed step size: 0.0013530258 New energy: -10089.8741256436 LBFGS step = 0.001353026 Function value and RMS = -10089.8741256436 0.0006758482 after 2592 LBFGS steps Proposed step size: 0.0011463261 New energy: -10089.8741261857 LBFGS step = 0.001146326 Function value and RMS = -10089.8741261857 0.0003847922 after 2593 LBFGS steps Proposed step size: 0.0012747451 New energy: -10089.8741266374 LBFGS step = 0.001274745 Function value and RMS = -10089.8741266374 0.0002956842 after 2594 LBFGS steps Proposed step size: 0.0011853275 New energy: -10089.8741271095 LBFGS step = 0.001185328 Function value and RMS = -10089.8741271095 0.0004171852 after 2595 LBFGS steps Proposed step size: 0.0017299596 New energy: -10089.8741276199 LBFGS step = 0.001729960 Function value and RMS = -10089.8741276199 0.0005655114 after 2596 LBFGS steps Proposed step size: 0.0007002986 New energy: -10089.8741281135 LBFGS step = 0.000700299 Function value and RMS = -10089.8741281135 0.0003641168 after 2597 LBFGS steps Proposed step size: 0.0006402350 New energy: -10089.8741286378 LBFGS step = 0.000640235 Function value and RMS = -10089.8741286378 0.0003404614 after 2598 LBFGS steps Proposed step size: 0.0007133355 New energy: -10089.8741290951 LBFGS step = 0.000713336 Function value and RMS = -10089.8741290951 0.0004594316 after 2599 LBFGS steps Proposed step size: 0.0011274525 New energy: -10089.8741294574 LBFGS step = 0.001127452 Function value and RMS = -10089.8741294574 0.0004171754 after 2600 LBFGS steps Proposed step size: 0.0012929083 New energy: -10089.8741299799 LBFGS step = 0.001292908 Function value and RMS = -10089.8741299799 0.0004228558 after 2601 LBFGS steps Proposed step size: 0.0012223453 New energy: -10089.8741305303 LBFGS step = 0.001222345 Function value and RMS = -10089.8741305303 0.0003641772 after 2602 LBFGS steps Proposed step size: 0.0006694650 New energy: -10089.8741308739 LBFGS step = 0.000669465 Function value and RMS = -10089.8741308739 0.0003864422 after 2603 LBFGS steps Proposed step size: 0.0013974487 New energy: -10089.8741314700 LBFGS step = 0.001397449 Function value and RMS = -10089.8741314700 0.0005926583 after 2604 LBFGS steps Proposed step size: 0.0008820959 New energy: -10089.8741320446 LBFGS step = 0.000882096 Function value and RMS = -10089.8741320446 0.0004308486 after 2605 LBFGS steps Proposed step size: 0.0003310161 New energy: -10089.8741324116 LBFGS step = 0.000331016 Function value and RMS = -10089.8741324116 0.0003489075 after 2606 LBFGS steps Proposed step size: 0.0010798075 New energy: -10089.8741330560 LBFGS step = 0.001079807 Function value and RMS = -10089.8741330560 0.0004224146 after 2607 LBFGS steps Proposed step size: 0.0013523598 New energy: -10089.8741333606 LBFGS step = 0.001352360 Function value and RMS = -10089.8741333606 0.0006058074 after 2608 LBFGS steps Proposed step size: 0.0006712869 New energy: -10089.8741337089 LBFGS step = 0.000671287 Function value and RMS = -10089.8741337089 0.0003891543 after 2609 LBFGS steps Proposed step size: 0.0013269005 New energy: -10089.8741342928 LBFGS step = 0.001326900 Function value and RMS = -10089.8741342928 0.0003356387 after 2610 LBFGS steps Proposed step size: 0.0008023655 New energy: -10089.8741347166 LBFGS step = 0.000802365 Function value and RMS = -10089.8741347166 0.0003866599 after 2611 LBFGS steps Proposed step size: 0.0020079274 New energy: -10089.8741352353 LBFGS step = 0.002007927 Function value and RMS = -10089.8741352353 0.0005662856 after 2612 LBFGS steps Proposed step size: 0.0010491627 New energy: -10089.8741357122 LBFGS step = 0.001049163 Function value and RMS = -10089.8741357122 0.0004904014 after 2613 LBFGS steps Proposed step size: 0.0000251565 New energy: -10089.8741360977 LBFGS step = 0.000025157 Function value and RMS = -10089.8741360977 0.0003520625 after 2614 LBFGS steps Proposed step size: 0.0005502140 New energy: -10089.8741366165 LBFGS step = 0.000550214 Function value and RMS = -10089.8741366165 0.0003793643 after 2615 LBFGS steps Proposed step size: 0.0013162729 New energy: -10089.8741371352 LBFGS step = 0.001316273 Function value and RMS = -10089.8741371352 0.0005050855 after 2616 LBFGS steps Proposed step size: 0.0024605867 New energy: -10089.8741377769 LBFGS step = 0.002460587 Function value and RMS = -10089.8741377769 0.0004650587 after 2617 LBFGS steps Proposed step size: 0.0019039011 New energy: -10089.8741383106 LBFGS step = 0.001903901 Function value and RMS = -10089.8741383106 0.0004840077 after 2618 LBFGS steps Proposed step size: 0.0012127780 New energy: -10089.8741388936 LBFGS step = 0.001212778 Function value and RMS = -10089.8741388936 0.0003716510 after 2619 LBFGS steps Proposed step size: 0.0006900502 New energy: -10089.8741393546 LBFGS step = 0.000690050 Function value and RMS = -10089.8741393546 0.0003799337 after 2620 LBFGS steps Proposed step size: 0.0011204711 New energy: -10089.8741399487 LBFGS step = 0.001120471 Function value and RMS = -10089.8741399487 0.0006218368 after 2621 LBFGS steps Proposed step size: 0.0010121078 New energy: -10089.8741405373 LBFGS step = 0.001012108 Function value and RMS = -10089.8741405373 0.0003952344 after 2622 LBFGS steps Proposed step size: 0.0007220088 New energy: -10089.8741409108 LBFGS step = 0.000722009 Function value and RMS = -10089.8741409108 0.0003508750 after 2623 LBFGS steps Proposed step size: 0.0014471632 New energy: -10089.8741415478 LBFGS step = 0.001447163 Function value and RMS = -10089.8741415478 0.0004982087 after 2624 LBFGS steps Proposed step size: 0.0014007708 New energy: -10089.8741419436 LBFGS step = 0.001400771 Function value and RMS = -10089.8741419436 0.0005445427 after 2625 LBFGS steps Proposed step size: 0.0005598271 New energy: -10089.8741423702 LBFGS step = 0.000559827 Function value and RMS = -10089.8741423702 0.0003691560 after 2626 LBFGS steps Proposed step size: 0.0013955568 New energy: -10089.8741430324 LBFGS step = 0.001395557 Function value and RMS = -10089.8741430324 0.0003862339 after 2627 LBFGS steps Proposed step size: 0.0008544632 New energy: -10089.8741434375 LBFGS step = 0.000854463 Function value and RMS = -10089.8741434375 0.0004800335 after 2628 LBFGS steps Proposed step size: 0.0013221957 New energy: -10089.8741440848 LBFGS step = 0.001322196 Function value and RMS = -10089.8741440848 0.0004142858 after 2629 LBFGS steps Proposed step size: 0.0020229384 New energy: -10089.8741442263 LBFGS step = 0.002022938 Function value and RMS = -10089.8741442263 0.0010238411 after 2630 LBFGS steps Proposed step size: 0.0000562995 New energy: -10089.8741449248 LBFGS step = 0.000056300 Function value and RMS = -10089.8741449248 0.0003392314 after 2631 LBFGS steps Proposed step size: 0.0000557157 New energy: -10089.8741452657 LBFGS step = 0.000055716 Function value and RMS = -10089.8741452657 0.0002840664 after 2632 LBFGS steps Proposed step size: 0.0008053286 New energy: -10089.8741457174 LBFGS step = 0.000805329 Function value and RMS = -10089.8741457174 0.0003765910 after 2633 LBFGS steps Proposed step size: 0.0014362799 New energy: -10089.8741464317 LBFGS step = 0.001436280 Function value and RMS = -10089.8741464317 0.0004795491 after 2634 LBFGS steps Proposed step size: 0.0034328205 New energy: -10089.8741469113 LBFGS step = 0.003432821 Function value and RMS = -10089.8741469113 0.0008191556 after 2635 LBFGS steps Proposed step size: 0.0002989413 New energy: -10089.8741475716 LBFGS step = 0.000298941 Function value and RMS = -10089.8741475716 0.0003209347 after 2636 LBFGS steps Proposed step size: 0.0002240380 New energy: -10089.8741479591 LBFGS step = 0.000224038 Function value and RMS = -10089.8741479591 0.0003348243 after 2637 LBFGS steps Proposed step size: 0.0008142872 New energy: -10089.8741483996 LBFGS step = 0.000814287 Function value and RMS = -10089.8741483996 0.0004092289 after 2638 LBFGS steps Proposed step size: 0.0020504381 New energy: -10089.8741486389 LBFGS step = 0.002050438 Function value and RMS = -10089.8741486389 0.0010616225 after 2639 LBFGS steps Proposed step size: 0.0006128532 New energy: -10089.8741495088 LBFGS step = 0.000612853 Function value and RMS = -10089.8741495088 0.0003799936 after 2640 LBFGS steps Proposed step size: 0.0006107966 New energy: -10089.8741499307 LBFGS step = 0.000610797 Function value and RMS = -10089.8741499307 0.0002907821 after 2641 LBFGS steps Proposed step size: 0.0010879437 New energy: -10089.8741502836 LBFGS step = 0.001087944 Function value and RMS = -10089.8741502836 0.0003681048 after 2642 LBFGS steps Proposed step size: 0.0016165330 New energy: -10089.8741509607 LBFGS step = 0.001616533 Function value and RMS = -10089.8741509607 0.0004505328 after 2643 LBFGS steps Proposed step size: 0.0037771192 New energy: -10089.8741509924 LBFGS step = 0.003777119 Function value and RMS = -10089.8741509924 0.0012408217 after 2644 LBFGS steps Proposed step size: 0.0006081512 New energy: -10089.8741520988 LBFGS step = 0.000608151 Function value and RMS = -10089.8741520988 0.0003267192 after 2645 LBFGS steps Proposed step size: 0.0001793537 New energy: -10089.8741524657 LBFGS step = 0.000179354 Function value and RMS = -10089.8741524657 0.0002884450 after 2646 LBFGS steps Proposed step size: 0.0004952500 New energy: -10089.8741529193 LBFGS step = 0.000495250 Function value and RMS = -10089.8741529193 0.0003688214 after 2647 LBFGS steps Proposed step size: 0.0014213528 New energy: -10089.8741535423 LBFGS step = 0.001421353 Function value and RMS = -10089.8741535423 0.0007138685 after 2648 LBFGS steps Proposed step size: 0.0015422501 New energy: -10089.8741541486 LBFGS step = 0.001542250 Function value and RMS = -10089.8741541486 0.0003711629 after 2649 LBFGS steps Proposed step size: 0.0011473810 New energy: -10089.8741545184 LBFGS step = 0.001147381 Function value and RMS = -10089.8741545184 0.0002988328 after 2650 LBFGS steps Proposed step size: 0.0016161439 New energy: -10089.8741550520 LBFGS step = 0.001616144 Function value and RMS = -10089.8741550520 0.0004513443 after 2651 LBFGS steps Proposed step size: 0.0015577855 New energy: -10089.8741554953 LBFGS step = 0.001557786 Function value and RMS = -10089.8741554953 0.0005918667 after 2652 LBFGS steps Proposed step size: 0.0005296771 New energy: -10089.8741560057 LBFGS step = 0.000529677 Function value and RMS = -10089.8741560057 0.0004031816 after 2653 LBFGS steps Proposed step size: 0.0009425153 New energy: -10089.8741567768 LBFGS step = 0.000942515 Function value and RMS = -10089.8741567768 0.0004028765 after 2654 LBFGS steps Proposed step size: 0.0007150368 New energy: -10089.8741570897 LBFGS step = 0.000715037 Function value and RMS = -10089.8741570897 0.0005648772 after 2655 LBFGS steps Proposed step size: 0.0005795308 New energy: -10089.8741574911 LBFGS step = 0.000579531 Function value and RMS = -10089.8741574911 0.0004528986 after 2656 LBFGS steps Proposed step size: 0.0028268150 New energy: -10089.8741584942 LBFGS step = 0.002826815 Function value and RMS = -10089.8741584942 0.0004866555 after 2657 LBFGS steps Proposed step size: 0.0016710051 New energy: -10089.8741587978 LBFGS step = 0.001671005 Function value and RMS = -10089.8741587978 0.0007383140 after 2658 LBFGS steps Proposed step size: 0.0000861690 New energy: -10089.8741591657 LBFGS step = 0.000086169 Function value and RMS = -10089.8741591657 0.0003989519 after 2659 LBFGS steps Proposed step size: 0.0005072482 New energy: -10089.8741596797 LBFGS step = 0.000507248 Function value and RMS = -10089.8741596797 0.0003094021 after 2660 LBFGS steps Proposed step size: 0.0011172323 New energy: -10089.8741602283 LBFGS step = 0.001117232 Function value and RMS = -10089.8741602283 0.0004199163 after 2661 LBFGS steps Proposed step size: 0.0017280120 New energy: -10089.8741608961 LBFGS step = 0.001728012 Function value and RMS = -10089.8741608961 0.0004218393 after 2662 LBFGS steps Proposed step size: 0.0047640156 New energy: -10089.8741590334 LBFGS step = 0.004764016 Function value and RMS = -10089.8741590334 0.0023105720 after 2663 LBFGS steps Proposed step size: 0.0013210092 New energy: -10089.8741621040 LBFGS step = 0.001321009 Function value and RMS = -10089.8741621040 0.0003869225 after 2664 LBFGS steps Proposed step size: 0.0001227303 New energy: -10089.8741624085 LBFGS step = 0.000122730 Function value and RMS = -10089.8741624085 0.0002782783 after 2665 LBFGS steps Proposed step size: 0.0012925454 New energy: -10089.8741630474 LBFGS step = 0.001292545 Function value and RMS = -10089.8741630474 0.0003294693 after 2666 LBFGS steps Proposed step size: 0.0014965625 New energy: -10089.8741637059 LBFGS step = 0.001496563 Function value and RMS = -10089.8741637059 0.0004410666 after 2667 LBFGS steps Proposed step size: 0.0033241791 New energy: -10089.8741641501 LBFGS step = 0.003324179 Function value and RMS = -10089.8741641501 0.0006366919 after 2668 LBFGS steps Proposed step size: 0.0002879206 New energy: -10089.8741646698 LBFGS step = 0.000287921 Function value and RMS = -10089.8741646698 0.0002966470 after 2669 LBFGS steps Proposed step size: 0.0001321062 New energy: -10089.8741649091 LBFGS step = 0.000132106 Function value and RMS = -10089.8741649091 0.0002948982 after 2670 LBFGS steps Proposed step size: 0.0006646420 New energy: -10089.8741653189 LBFGS step = 0.000664642 Function value and RMS = -10089.8741653189 0.0004035441 after 2671 LBFGS steps Proposed step size: 0.0015348564 New energy: -10089.8741657818 LBFGS step = 0.001534856 Function value and RMS = -10089.8741657818 0.0006655806 after 2672 LBFGS steps Proposed step size: 0.0011157373 New energy: -10089.8741661627 LBFGS step = 0.001115737 Function value and RMS = -10089.8741661627 0.0003248031 after 2673 LBFGS steps Proposed step size: 0.0012949835 New energy: -10089.8741666200 LBFGS step = 0.001294984 Function value and RMS = -10089.8741666200 0.0003008754 after 2674 LBFGS steps Proposed step size: 0.0011920668 New energy: -10089.8741670158 LBFGS step = 0.001192067 Function value and RMS = -10089.8741670158 0.0003619977 after 2675 LBFGS steps Proposed step size: 0.0026496547 New energy: -10089.8741673511 LBFGS step = 0.002649655 Function value and RMS = -10089.8741673511 0.0009339760 after 2676 LBFGS steps Proposed step size: 0.0005376995 New energy: -10089.8741680831 LBFGS step = 0.000537700 Function value and RMS = -10089.8741680831 0.0003603462 after 2677 LBFGS steps Proposed step size: 0.0000478116 New energy: -10089.8741684398 LBFGS step = 0.000047812 Function value and RMS = -10089.8741684398 0.0002775349 after 2678 LBFGS steps Proposed step size: 0.0003914945 New energy: -10089.8741688067 LBFGS step = 0.000391494 Function value and RMS = -10089.8741688067 0.0003495406 after 2679 LBFGS steps Proposed step size: 0.0013314277 New energy: -10089.8741692407 LBFGS step = 0.001331428 Function value and RMS = -10089.8741692407 0.0005659806 after 2680 LBFGS steps Proposed step size: 0.0018867694 New energy: -10089.8741698172 LBFGS step = 0.001886769 Function value and RMS = -10089.8741698172 0.0003784219 after 2681 LBFGS steps Proposed step size: 0.0012416782 New energy: -10089.8741703117 LBFGS step = 0.001241678 Function value and RMS = -10089.8741703117 0.0002854189 after 2682 LBFGS steps Proposed step size: 0.0019555444 New energy: -10089.8741707569 LBFGS step = 0.001955544 Function value and RMS = -10089.8741707569 0.0004763068 after 2683 LBFGS steps Proposed step size: 0.0009802960 New energy: -10089.8741711294 LBFGS step = 0.000980296 Function value and RMS = -10089.8741711294 0.0004729729 after 2684 LBFGS steps Proposed step size: 0.0004383176 New energy: -10089.8741715336 LBFGS step = 0.000438318 Function value and RMS = -10089.8741715336 0.0003790656 after 2685 LBFGS steps Proposed step size: 0.0012759361 New energy: -10089.8741721055 LBFGS step = 0.001275936 Function value and RMS = -10089.8741721055 0.0005123836 after 2686 LBFGS steps Proposed step size: 0.0008187450 New energy: -10089.8741724975 LBFGS step = 0.000818745 Function value and RMS = -10089.8741724975 0.0004257775 after 2687 LBFGS steps Proposed step size: 0.0004079154 New energy: -10089.8741726903 LBFGS step = 0.000407915 Function value and RMS = -10089.8741726903 0.0003540376 after 2688 LBFGS steps Proposed step size: 0.0025615791 New energy: -10089.8741734196 LBFGS step = 0.002561579 Function value and RMS = -10089.8741734196 0.0005006909 after 2689 LBFGS steps Proposed step size: 0.0011245821 New energy: -10089.8741736654 LBFGS step = 0.001124582 Function value and RMS = -10089.8741736654 0.0005591718 after 2690 LBFGS steps Proposed step size: 0.0000413349 New energy: -10089.8741739867 LBFGS step = 0.000041335 Function value and RMS = -10089.8741739867 0.0003488904 after 2691 LBFGS steps Proposed step size: 0.0005847955 New energy: -10089.8741745232 LBFGS step = 0.000584796 Function value and RMS = -10089.8741745232 0.0002825031 after 2692 LBFGS steps Proposed step size: 0.0008839557 New energy: -10089.8741748640 LBFGS step = 0.000883956 Function value and RMS = -10089.8741748640 0.0003587760 after 2693 LBFGS steps Proposed step size: 0.0022042041 New energy: -10089.8741755197 LBFGS step = 0.002204204 Function value and RMS = -10089.8741755197 0.0006056422 after 2694 LBFGS steps Proposed step size: 0.0029757268 New energy: -10089.8741761008 LBFGS step = 0.002975727 Function value and RMS = -10089.8741761008 0.0006057083 after 2695 LBFGS steps Proposed step size: 0.0003504530 New energy: -10089.8741765246 LBFGS step = 0.000350453 Function value and RMS = -10089.8741765246 0.0002817884 after 2696 LBFGS steps Proposed step size: 0.0000471078 New energy: -10089.8741768822 LBFGS step = 0.000047108 Function value and RMS = -10089.8741768822 0.0003138884 after 2697 LBFGS steps Proposed step size: 0.0006818213 New energy: -10089.8741773507 LBFGS step = 0.000681821 Function value and RMS = -10089.8741773507 0.0003937682 after 2698 LBFGS steps Proposed step size: 0.0019068743 New energy: -10089.8741776207 LBFGS step = 0.001906874 Function value and RMS = -10089.8741776207 0.0010412635 after 2699 LBFGS steps Proposed step size: 0.0010945360 New energy: -10089.8741783304 LBFGS step = 0.001094536 Function value and RMS = -10089.8741783304 0.0003628633 after 2700 LBFGS steps Proposed step size: 0.0006049167 New energy: -10089.8741785744 LBFGS step = 0.000604917 Function value and RMS = -10089.8741785744 0.0002720948 after 2701 LBFGS steps Proposed step size: 0.0010938879 New energy: -10089.8741790140 LBFGS step = 0.001093888 Function value and RMS = -10089.8741790140 0.0003510806 after 2702 LBFGS steps Proposed step size: 0.0013413813 New energy: -10089.8741795206 LBFGS step = 0.001341381 Function value and RMS = -10089.8741795206 0.0004388190 after 2703 LBFGS steps Proposed step size: 0.0026672227 New energy: -10089.8741797581 LBFGS step = 0.002667223 Function value and RMS = -10089.8741797581 0.0010023706 after 2704 LBFGS steps Proposed step size: 0.0000620687 New energy: -10089.8741805423 LBFGS step = 0.000062069 Function value and RMS = -10089.8741805423 0.0003321279 after 2705 LBFGS steps Proposed step size: 0.0001253225 New energy: -10089.8741808664 LBFGS step = 0.000125322 Function value and RMS = -10089.8741808664 0.0002893636 after 2706 LBFGS steps Proposed step size: 0.0004456627 New energy: -10089.8741812343 LBFGS step = 0.000445663 Function value and RMS = -10089.8741812343 0.0003794076 after 2707 LBFGS steps Proposed step size: 0.0013369589 New energy: -10089.8741818722 LBFGS step = 0.001336959 Function value and RMS = -10089.8741818722 0.0004437832 after 2708 LBFGS steps Proposed step size: 0.0032782925 New energy: -10089.8741816869 LBFGS step = 0.003278292 Function value and RMS = -10089.8741816869 0.0012177090 after 2709 LBFGS steps Proposed step size: 0.0002083241 New energy: -10089.8741826918 LBFGS step = 0.000208324 Function value and RMS = -10089.8741826918 0.0003089481 after 2710 LBFGS steps Proposed step size: 0.0002825366 New energy: -10089.8741829060 LBFGS step = 0.000282537 Function value and RMS = -10089.8741829060 0.0002534933 after 2711 LBFGS steps Proposed step size: 0.0010580626 New energy: -10089.8741833391 LBFGS step = 0.001058063 Function value and RMS = -10089.8741833391 0.0003772394 after 2712 LBFGS steps Proposed step size: 0.0013062221 New energy: -10089.8741838783 LBFGS step = 0.001306222 Function value and RMS = -10089.8741838783 0.0004743682 after 2713 LBFGS steps Proposed step size: 0.0029890511 New energy: -10089.8741840851 LBFGS step = 0.002989051 Function value and RMS = -10089.8741840851 0.0008948531 after 2714 LBFGS steps Proposed step size: 0.0003511154 New energy: -10089.8741848208 LBFGS step = 0.000351115 Function value and RMS = -10089.8741848208 0.0002903747 after 2715 LBFGS steps Proposed step size: 0.0001093240 New energy: -10089.8741850341 LBFGS step = 0.000109324 Function value and RMS = -10089.8741850341 0.0002703269 after 2716 LBFGS steps Proposed step size: 0.0004048877 New energy: -10089.8741853563 LBFGS step = 0.000404888 Function value and RMS = -10089.8741853563 0.0003481578 after 2717 LBFGS steps Proposed step size: 0.0012080968 New energy: -10089.8741857903 LBFGS step = 0.001208097 Function value and RMS = -10089.8741857903 0.0004355570 after 2718 LBFGS steps Proposed step size: 0.0029168501 New energy: -10089.8741860464 LBFGS step = 0.002916850 Function value and RMS = -10089.8741860464 0.0008010833 after 2719 LBFGS steps Proposed step size: 0.0000404689 New energy: -10089.8741865791 LBFGS step = 0.000040469 Function value and RMS = -10089.8741865791 0.0002818547 after 2720 LBFGS steps Proposed step size: 0.0003676109 New energy: -10089.8741868855 LBFGS step = 0.000367611 Function value and RMS = -10089.8741868855 0.0002890532 after 2721 LBFGS steps Proposed step size: 0.0008564730 New energy: -10089.8741872590 LBFGS step = 0.000856473 Function value and RMS = -10089.8741872590 0.0003787702 after 2722 LBFGS steps Proposed step size: 0.0015533342 New energy: -10089.8741878970 LBFGS step = 0.001553334 Function value and RMS = -10089.8741878970 0.0004724277 after 2723 LBFGS steps Proposed step size: 0.0035734836 New energy: -10089.8741877964 LBFGS step = 0.003573484 Function value and RMS = -10089.8741877964 0.0011109271 after 2724 LBFGS steps Proposed step size: 0.0008980631 New energy: -10089.8741887687 LBFGS step = 0.000898063 Function value and RMS = -10089.8741887687 0.0002857267 after 2725 LBFGS steps Proposed step size: 0.0000809910 New energy: -10089.8741889894 LBFGS step = 0.000080991 Function value and RMS = -10089.8741889894 0.0002603217 after 2726 LBFGS steps Proposed step size: 0.0005598752 New energy: -10089.8741893806 LBFGS step = 0.000559875 Function value and RMS = -10089.8741893806 0.0003550437 after 2727 LBFGS steps Proposed step size: 0.0013129001 New energy: -10089.8741898816 LBFGS step = 0.001312900 Function value and RMS = -10089.8741898816 0.0005219461 after 2728 LBFGS steps Proposed step size: 0.0026233637 New energy: -10089.8741905028 LBFGS step = 0.002623364 Function value and RMS = -10089.8741905028 0.0005131473 after 2729 LBFGS steps Proposed step size: 0.0006381557 New energy: -10089.8741910113 LBFGS step = 0.000638156 Function value and RMS = -10089.8741910113 0.0002982886 after 2730 LBFGS steps Proposed step size: 0.0009570161 New energy: -10089.8741913941 LBFGS step = 0.000957016 Function value and RMS = -10089.8741913941 0.0003896071 after 2731 LBFGS steps Proposed step size: 0.0010195220 New energy: -10089.8741917601 LBFGS step = 0.001019522 Function value and RMS = -10089.8741917601 0.0004693589 after 2732 LBFGS steps Proposed step size: 0.0023167781 New energy: -10089.8741924986 LBFGS step = 0.002316778 Function value and RMS = -10089.8741924986 0.0005607365 after 2733 LBFGS steps Proposed step size: 0.0008327857 New energy: -10089.8741930146 LBFGS step = 0.000832786 Function value and RMS = -10089.8741930146 0.0003817771 after 2734 LBFGS steps Proposed step size: 0.0003426458 New energy: -10089.8741933610 LBFGS step = 0.000342646 Function value and RMS = -10089.8741933610 0.0003585124 after 2735 LBFGS steps Proposed step size: 0.0006220466 New energy: -10089.8741937960 LBFGS step = 0.000622047 Function value and RMS = -10089.8741937960 0.0004021068 after 2736 LBFGS steps Proposed step size: 0.0017605936 New energy: -10089.8741942989 LBFGS step = 0.001760594 Function value and RMS = -10089.8741942989 0.0006803545 after 2737 LBFGS steps Proposed step size: 0.0010138429 New energy: -10089.8741948325 LBFGS step = 0.001013843 Function value and RMS = -10089.8741948325 0.0003676388 after 2738 LBFGS steps Proposed step size: 0.0009000389 New energy: -10089.8741951827 LBFGS step = 0.000900039 Function value and RMS = -10089.8741951827 0.0003006942 after 2739 LBFGS steps Proposed step size: 0.0009099664 New energy: -10089.8741955571 LBFGS step = 0.000909966 Function value and RMS = -10089.8741955571 0.0003746993 after 2740 LBFGS steps Proposed step size: 0.0018067974 New energy: -10089.8741959650 LBFGS step = 0.001806797 Function value and RMS = -10089.8741959650 0.0006716754 after 2741 LBFGS steps Proposed step size: 0.0010081988 New energy: -10089.8741966467 LBFGS step = 0.001008199 Function value and RMS = -10089.8741966467 0.0003886049 after 2742 LBFGS steps Proposed step size: 0.0005246708 New energy: -10089.8741970388 LBFGS step = 0.000524671 Function value and RMS = -10089.8741970388 0.0003147655 after 2743 LBFGS steps Proposed step size: 0.0007493600 New energy: -10089.8741974952 LBFGS step = 0.000749360 Function value and RMS = -10089.8741974952 0.0004164145 after 2744 LBFGS steps Proposed step size: 0.0013288628 New energy: -10089.8741979059 LBFGS step = 0.001328863 Function value and RMS = -10089.8741979059 0.0006052314 after 2745 LBFGS steps Proposed step size: 0.0008426073 New energy: -10089.8741984265 LBFGS step = 0.000842607 Function value and RMS = -10089.8741984265 0.0003753680 after 2746 LBFGS steps Proposed step size: 0.0014554584 New energy: -10089.8741990682 LBFGS step = 0.001455458 Function value and RMS = -10089.8741990682 0.0003181857 after 2747 LBFGS steps Proposed step size: 0.0008933258 New energy: -10089.8741994081 LBFGS step = 0.000893326 Function value and RMS = -10089.8741994081 0.0004064712 after 2748 LBFGS steps Proposed step size: 0.0017082057 New energy: -10089.8741998505 LBFGS step = 0.001708206 Function value and RMS = -10089.8741998505 0.0004141344 after 2749 LBFGS steps Proposed step size: 0.0008719806 New energy: -10089.8742004298 LBFGS step = 0.000871981 Function value and RMS = -10089.8742004298 0.0004251183 after 2750 LBFGS steps Proposed step size: 0.0004691595 New energy: -10089.8742008153 LBFGS step = 0.000469160 Function value and RMS = -10089.8742008153 0.0003373443 after 2751 LBFGS steps Proposed step size: 0.0003729972 New energy: -10089.8742010277 LBFGS step = 0.000372997 Function value and RMS = -10089.8742010277 0.0003518214 after 2752 LBFGS steps Proposed step size: 0.0008031618 New energy: -10089.8742014710 LBFGS step = 0.000803162 Function value and RMS = -10089.8742014710 0.0004205683 after 2753 LBFGS steps Proposed step size: 0.0013629354 New energy: -10089.8742019534 LBFGS step = 0.001362935 Function value and RMS = -10089.8742019534 0.0004124781 after 2754 LBFGS steps Proposed step size: 0.0010243728 New energy: -10089.8742023474 LBFGS step = 0.001024373 Function value and RMS = -10089.8742023474 0.0003332120 after 2755 LBFGS steps Proposed step size: 0.0013851151 New energy: -10089.8742029108 LBFGS step = 0.001385115 Function value and RMS = -10089.8742029108 0.0003893361 after 2756 LBFGS steps Proposed step size: 0.0009678420 New energy: -10089.8742034798 LBFGS step = 0.000967842 Function value and RMS = -10089.8742034798 0.0004419417 after 2757 LBFGS steps Proposed step size: 0.0006801568 New energy: -10089.8742038012 LBFGS step = 0.000680157 Function value and RMS = -10089.8742038012 0.0003551884 after 2758 LBFGS steps Proposed step size: 0.0011548108 New energy: -10089.8742043208 LBFGS step = 0.001154811 Function value and RMS = -10089.8742043208 0.0006001834 after 2759 LBFGS steps Proposed step size: 0.0003642106 New energy: -10089.8742047343 LBFGS step = 0.000364211 Function value and RMS = -10089.8742047343 0.0003649411 after 2760 LBFGS steps Proposed step size: 0.0005197972 New energy: -10089.8742051674 LBFGS step = 0.000519797 Function value and RMS = -10089.8742051674 0.0003482635 after 2761 LBFGS steps Proposed step size: 0.0015192057 New energy: -10089.8742057336 LBFGS step = 0.001519206 Function value and RMS = -10089.8742057336 0.0004061726 after 2762 LBFGS steps Proposed step size: 0.0020251843 New energy: -10089.8742057281 LBFGS step = 0.002025184 Function value and RMS = -10089.8742057281 0.0010550595 after 2763 LBFGS steps Proposed step size: 0.0001166271 New energy: -10089.8742064442 LBFGS step = 0.000116627 Function value and RMS = -10089.8742064442 0.0003929676 after 2764 LBFGS steps Proposed step size: 0.0003557829 New energy: -10089.8742067330 LBFGS step = 0.000355783 Function value and RMS = -10089.8742067330 0.0002662898 after 2765 LBFGS steps Proposed step size: 0.0009011703 New energy: -10089.8742072601 LBFGS step = 0.000901170 Function value and RMS = -10089.8742072601 0.0003630502 after 2766 LBFGS steps Proposed step size: 0.0010738724 New energy: -10089.8742077295 LBFGS step = 0.001073872 Function value and RMS = -10089.8742077295 0.0003840899 after 2767 LBFGS steps Proposed step size: 0.0027968036 New energy: -10089.8742082585 LBFGS step = 0.002796804 Function value and RMS = -10089.8742082585 0.0010871133 after 2768 LBFGS steps Proposed step size: 0.0011803087 New energy: -10089.8742091479 LBFGS step = 0.001180309 Function value and RMS = -10089.8742091479 0.0003237744 after 2769 LBFGS steps Proposed step size: 0.0001326984 New energy: -10089.8742095120 LBFGS step = 0.000132698 Function value and RMS = -10089.8742095120 0.0002480531 after 2770 LBFGS steps Proposed step size: 0.0007322611 New energy: -10089.8742099227 LBFGS step = 0.000732261 Function value and RMS = -10089.8742099227 0.0003411639 after 2771 LBFGS steps Proposed step size: 0.0014744460 New energy: -10089.8742102468 LBFGS step = 0.001474446 Function value and RMS = -10089.8742102468 0.0008989277 after 2772 LBFGS steps Proposed step size: 0.0006322986 New energy: -10089.8742109435 LBFGS step = 0.000632299 Function value and RMS = -10089.8742109435 0.0004172727 after 2773 LBFGS steps Proposed step size: 0.0012285008 New energy: -10089.8742114184 LBFGS step = 0.001228501 Function value and RMS = -10089.8742114184 0.0002960981 after 2774 LBFGS steps Proposed step size: 0.0012742881 New energy: -10089.8742118692 LBFGS step = 0.001274288 Function value and RMS = -10089.8742118692 0.0003579068 after 2775 LBFGS steps Proposed step size: 0.0018856750 New energy: -10089.8742126608 LBFGS step = 0.001885675 Function value and RMS = -10089.8742126608 0.0004353840 after 2776 LBFGS steps Proposed step size: 0.0046491550 New energy: -10089.8742118254 LBFGS step = 0.004649155 Function value and RMS = -10089.8742118254 0.0016435552 after 2777 LBFGS steps Proposed step size: 0.0016558175 New energy: -10089.8742136210 LBFGS step = 0.001655818 Function value and RMS = -10089.8742136210 0.0003026026 after 2778 LBFGS steps Proposed step size: 0.0001633600 New energy: -10089.8742138436 LBFGS step = 0.000163360 Function value and RMS = -10089.8742138436 0.0002632179 after 2779 LBFGS steps Proposed step size: 0.0006687885 New energy: -10089.8742144136 LBFGS step = 0.000668789 Function value and RMS = -10089.8742144136 0.0003462150 after 2780 LBFGS steps Proposed step size: 0.0018279233 New energy: -10089.8742151074 LBFGS step = 0.001827923 Function value and RMS = -10089.8742151074 0.0005503889 after 2781 LBFGS steps Proposed step size: 0.0032757695 New energy: -10089.8742156168 LBFGS step = 0.003275770 Function value and RMS = -10089.8742156168 0.0005556004 after 2782 LBFGS steps Proposed step size: 0.0006197015 New energy: -10089.8742160276 LBFGS step = 0.000619702 Function value and RMS = -10089.8742160276 0.0002837957 after 2783 LBFGS steps Proposed step size: 0.0009609800 New energy: -10089.8742164718 LBFGS step = 0.000960980 Function value and RMS = -10089.8742164718 0.0003381307 after 2784 LBFGS steps Proposed step size: 0.0010556021 New energy: -10089.8742168304 LBFGS step = 0.001055602 Function value and RMS = -10089.8742168304 0.0004221954 after 2785 LBFGS steps Proposed step size: 0.0028536739 New energy: -10089.8742173314 LBFGS step = 0.002853674 Function value and RMS = -10089.8742173314 0.0008523645 after 2786 LBFGS steps Proposed step size: 0.0005835817 New energy: -10089.8742179787 LBFGS step = 0.000583582 Function value and RMS = -10089.8742179787 0.0003508284 after 2787 LBFGS steps Proposed step size: 0.0001916107 New energy: -10089.8742183773 LBFGS step = 0.000191611 Function value and RMS = -10089.8742183773 0.0003231632 after 2788 LBFGS steps Proposed step size: 0.0008460728 New energy: -10089.8742187247 LBFGS step = 0.000846073 Function value and RMS = -10089.8742187247 0.0004106343 after 2789 LBFGS steps Proposed step size: 0.0021743406 New energy: -10089.8742194129 LBFGS step = 0.002174341 Function value and RMS = -10089.8742194129 0.0006148102 after 2790 LBFGS steps Proposed step size: 0.0026357397 New energy: -10089.8742200555 LBFGS step = 0.002635740 Function value and RMS = -10089.8742200555 0.0004382747 after 2791 LBFGS steps Proposed step size: 0.0013662554 New energy: -10089.8742205324 LBFGS step = 0.001366255 Function value and RMS = -10089.8742205324 0.0003282785 after 2792 LBFGS steps Proposed step size: 0.0018997298 New energy: -10089.8742211023 LBFGS step = 0.001899730 Function value and RMS = -10089.8742211023 0.0004787936 after 2793 LBFGS steps Proposed step size: 0.0008666097 New energy: -10089.8742215447 LBFGS step = 0.000866610 Function value and RMS = -10089.8742215447 0.0004750700 after 2794 LBFGS steps Proposed step size: 0.0015346772 New energy: -10089.8742223466 LBFGS step = 0.001534677 Function value and RMS = -10089.8742223466 0.0004515697 after 2795 LBFGS steps Proposed step size: 0.0028280717 New energy: -10089.8742229678 LBFGS step = 0.002828072 Function value and RMS = -10089.8742229678 0.0008093843 after 2796 LBFGS steps Proposed step size: 0.0013065125 New energy: -10089.8742236393 LBFGS step = 0.001306513 Function value and RMS = -10089.8742236393 0.0004099049 after 2797 LBFGS steps Proposed step size: 0.0007103520 New energy: -10089.8742240965 LBFGS step = 0.000710352 Function value and RMS = -10089.8742240965 0.0003984485 after 2798 LBFGS steps Proposed step size: 0.0020374289 New energy: -10089.8742248211 LBFGS step = 0.002037429 Function value and RMS = -10089.8742248211 0.0004808540 after 2799 LBFGS steps Proposed step size: 0.0030621361 New energy: -10089.8742251778 LBFGS step = 0.003062136 Function value and RMS = -10089.8742251778 0.0009999741 after 2800 LBFGS steps Proposed step size: 0.0005175629 New energy: -10089.8742259210 LBFGS step = 0.000517563 Function value and RMS = -10089.8742259210 0.0004335076 after 2801 LBFGS steps Proposed step size: 0.0009508614 New energy: -10089.8742263513 LBFGS step = 0.000950861 Function value and RMS = -10089.8742263513 0.0003123385 after 2802 LBFGS steps Proposed step size: 0.0012534560 New energy: -10089.8742268179 LBFGS step = 0.001253456 Function value and RMS = -10089.8742268179 0.0004012122 after 2803 LBFGS steps Proposed step size: 0.0017429097 New energy: -10089.8742274353 LBFGS step = 0.001742910 Function value and RMS = -10089.8742274353 0.0004170956 after 2804 LBFGS steps Proposed step size: 0.0049230473 New energy: -10089.8742259797 LBFGS step = 0.004923047 Function value and RMS = -10089.8742259797 0.0020164275 after 2805 LBFGS steps Proposed step size: 0.0017651895 New energy: -10089.8742284626 LBFGS step = 0.001765189 Function value and RMS = -10089.8742284626 0.0003492215 after 2806 LBFGS steps Proposed step size: 0.0000269559 New energy: -10089.8742286926 LBFGS step = 0.000026956 Function value and RMS = -10089.8742286926 0.0002664210 after 2807 LBFGS steps Proposed step size: 0.0010234094 New energy: -10089.8742292169 LBFGS step = 0.001023409 Function value and RMS = -10089.8742292169 0.0003361964 after 2808 LBFGS steps Proposed step size: 0.0015371033 New energy: -10089.8742298624 LBFGS step = 0.001537103 Function value and RMS = -10089.8742298624 0.0004176462 after 2809 LBFGS steps Proposed step size: 0.0046146912 New energy: -10089.8742302377 LBFGS step = 0.004614691 Function value and RMS = -10089.8742302377 0.0009603185 after 2810 LBFGS steps Proposed step size: 0.0002040836 New energy: -10089.8742311234 LBFGS step = 0.000204084 Function value and RMS = -10089.8742311234 0.0003130963 after 2811 LBFGS steps Proposed step size: 0.0000428235 New energy: -10089.8742313515 LBFGS step = 0.000042823 Function value and RMS = -10089.8742313515 0.0003079261 after 2812 LBFGS steps Proposed step size: 0.0008721933 New energy: -10089.8742318563 LBFGS step = 0.000872193 Function value and RMS = -10089.8742318563 0.0004071163 after 2813 LBFGS steps Proposed step size: 0.0026934027 New energy: -10089.8742321031 LBFGS step = 0.002693403 Function value and RMS = -10089.8742321031 0.0011140304 after 2814 LBFGS steps Proposed step size: 0.0002075897 New energy: -10089.8742329646 LBFGS step = 0.000207590 Function value and RMS = -10089.8742329646 0.0003543505 after 2815 LBFGS steps Proposed step size: 0.0006197578 New energy: -10089.8742331564 LBFGS step = 0.000619758 Function value and RMS = -10089.8742331564 0.0002650872 after 2816 LBFGS steps Proposed step size: 0.0012822733 New energy: -10089.8742335895 LBFGS step = 0.001282273 Function value and RMS = -10089.8742335895 0.0003332124 after 2817 LBFGS steps Proposed step size: 0.0017390664 New energy: -10089.8742341297 LBFGS step = 0.001739066 Function value and RMS = -10089.8742341297 0.0004399826 after 2818 LBFGS steps Proposed step size: 0.0034253647 New energy: -10089.8742345171 LBFGS step = 0.003425365 Function value and RMS = -10089.8742345171 0.0007547386 after 2819 LBFGS steps Proposed step size: 0.0002563247 New energy: -10089.8742351169 LBFGS step = 0.000256325 Function value and RMS = -10089.8742351169 0.0003022701 after 2820 LBFGS steps Proposed step size: 0.0002619293 New energy: -10089.8742354140 LBFGS step = 0.000261929 Function value and RMS = -10089.8742354140 0.0003107295 after 2821 LBFGS steps Proposed step size: 0.0004243808 New energy: -10089.8742359979 LBFGS step = 0.000424381 Function value and RMS = -10089.8742359979 0.0003933162 after 2822 LBFGS steps Proposed step size: 0.0019362265 New energy: -10089.8742362401 LBFGS step = 0.001936226 Function value and RMS = -10089.8742362401 0.0009461963 after 2823 LBFGS steps Proposed step size: 0.0011540685 New energy: -10089.8742370103 LBFGS step = 0.001154069 Function value and RMS = -10089.8742370103 0.0004000153 after 2824 LBFGS steps Proposed step size: 0.0013811672 New energy: -10089.8742374582 LBFGS step = 0.001381167 Function value and RMS = -10089.8742374582 0.0003118722 after 2825 LBFGS steps Proposed step size: 0.0017236821 New energy: -10089.8742378969 LBFGS step = 0.001723682 Function value and RMS = -10089.8742378969 0.0003798405 after 2826 LBFGS steps Proposed step size: 0.0021160322 New energy: -10089.8742386084 LBFGS step = 0.002116032 Function value and RMS = -10089.8742386084 0.0004939286 after 2827 LBFGS steps Proposed step size: 0.0037038755 New energy: -10089.8742388859 LBFGS step = 0.003703876 Function value and RMS = -10089.8742388859 0.0009327433 after 2828 LBFGS steps Proposed step size: 0.0007301862 New energy: -10089.8742396822 LBFGS step = 0.000730186 Function value and RMS = -10089.8742396822 0.0003236195 after 2829 LBFGS steps Proposed step size: 0.0005136018 New energy: -10089.8742400082 LBFGS step = 0.000513602 Function value and RMS = -10089.8742400082 0.0003167692 after 2830 LBFGS steps Proposed step size: 0.0002628930 New energy: -10089.8742405148 LBFGS step = 0.000262893 Function value and RMS = -10089.8742405148 0.0004016337 after 2831 LBFGS steps Proposed step size: 0.0019344290 New energy: -10089.8742411779 LBFGS step = 0.001934429 Function value and RMS = -10089.8742411779 0.0006587555 after 2832 LBFGS steps Proposed step size: 0.0028572732 New energy: -10089.8742418457 LBFGS step = 0.002857273 Function value and RMS = -10089.8742418457 0.0004547392 after 2833 LBFGS steps Proposed step size: 0.0012728619 New energy: -10089.8742423002 LBFGS step = 0.001272862 Function value and RMS = -10089.8742423002 0.0003026770 after 2834 LBFGS steps Proposed step size: 0.0023673896 New energy: -10089.8742428394 LBFGS step = 0.002367390 Function value and RMS = -10089.8742428394 0.0004199469 after 2835 LBFGS steps Proposed step size: 0.0014026006 New energy: -10089.8742432352 LBFGS step = 0.001402601 Function value and RMS = -10089.8742432352 0.0005696739 after 2836 LBFGS steps Proposed step size: 0.0007983694 New energy: -10089.8742437558 LBFGS step = 0.000798369 Function value and RMS = -10089.8742437558 0.0004364458 after 2837 LBFGS steps Proposed step size: 0.0014276892 New energy: -10089.8742444087 LBFGS step = 0.001427689 Function value and RMS = -10089.8742444087 0.0006240462 after 2838 LBFGS steps Proposed step size: 0.0003449421 New energy: -10089.8742447663 LBFGS step = 0.000344942 Function value and RMS = -10089.8742447663 0.0004440652 after 2839 LBFGS steps Proposed step size: 0.0000974226 New energy: -10089.8742450587 LBFGS step = 0.000097423 Function value and RMS = -10089.8742450587 0.0003472204 after 2840 LBFGS steps Proposed step size: 0.0019196115 New energy: -10089.8742458709 LBFGS step = 0.001919612 Function value and RMS = -10089.8742458709 0.0003772073 after 2841 LBFGS steps Proposed step size: 0.0019822503 New energy: -10089.8742461568 LBFGS step = 0.001982250 Function value and RMS = -10089.8742461568 0.0006617750 after 2842 LBFGS steps Proposed step size: 0.0004329373 New energy: -10089.8742464818 LBFGS step = 0.000432937 Function value and RMS = -10089.8742464818 0.0003874648 after 2843 LBFGS steps Proposed step size: 0.0015095724 New energy: -10089.8742470136 LBFGS step = 0.001509572 Function value and RMS = -10089.8742470136 0.0003059188 after 2844 LBFGS steps Proposed step size: 0.0011827660 New energy: -10089.8742474709 LBFGS step = 0.001182766 Function value and RMS = -10089.8742474709 0.0003773341 after 2845 LBFGS steps Proposed step size: 0.0019157715 New energy: -10089.8742482737 LBFGS step = 0.001915771 Function value and RMS = -10089.8742482737 0.0004805363 after 2846 LBFGS steps Proposed step size: 0.0049443745 New energy: -10089.8742475873 LBFGS step = 0.004944374 Function value and RMS = -10089.8742475873 0.0015495420 after 2847 LBFGS steps Proposed step size: 0.0020078712 New energy: -10089.8742493652 LBFGS step = 0.002007871 Function value and RMS = -10089.8742493652 0.0003090020 after 2848 LBFGS steps Proposed step size: 0.0001706091 New energy: -10089.8742496036 LBFGS step = 0.000170609 Function value and RMS = -10089.8742496036 0.0002633202 after 2849 LBFGS steps Proposed step size: 0.0006879896 New energy: -10089.8742501549 LBFGS step = 0.000687990 Function value and RMS = -10089.8742501549 0.0003644425 after 2850 LBFGS steps Proposed step size: 0.0014937185 New energy: -10089.8742504613 LBFGS step = 0.001493718 Function value and RMS = -10089.8742504613 0.0009021097 after 2851 LBFGS steps Proposed step size: 0.0011527129 New energy: -10089.8742510881 LBFGS step = 0.001152713 Function value and RMS = -10089.8742510881 0.0004061352 after 2852 LBFGS steps Proposed step size: 0.0014900274 New energy: -10089.8742515016 LBFGS step = 0.001490027 Function value and RMS = -10089.8742515016 0.0002952400 after 2853 LBFGS steps Proposed step size: 0.0014125908 New energy: -10089.8742518695 LBFGS step = 0.001412591 Function value and RMS = -10089.8742518695 0.0003553955 after 2854 LBFGS steps Proposed step size: 0.0021275769 New energy: -10089.8742526025 LBFGS step = 0.002127577 Function value and RMS = -10089.8742526025 0.0004370863 after 2855 LBFGS steps Proposed step size: 0.0041007591 New energy: -10089.8742524637 LBFGS step = 0.004100759 Function value and RMS = -10089.8742524637 0.0013056427 after 2856 LBFGS steps Proposed step size: 0.0008561645 New energy: -10089.8742537573 LBFGS step = 0.000856165 Function value and RMS = -10089.8742537573 0.0003358937 after 2857 LBFGS steps Proposed step size: 0.0003879002 New energy: -10089.8742540069 LBFGS step = 0.000387900 Function value and RMS = -10089.8742540069 0.0002774060 after 2858 LBFGS steps Proposed step size: 0.0004247298 New energy: -10089.8742545499 LBFGS step = 0.000424730 Function value and RMS = -10089.8742545499 0.0003720522 after 2859 LBFGS steps Proposed step size: 0.0015998321 New energy: -10089.8742551068 LBFGS step = 0.001599832 Function value and RMS = -10089.8742551068 0.0006760588 after 2860 LBFGS steps Proposed step size: 0.0022202041 New energy: -10089.8742557084 LBFGS step = 0.002220204 Function value and RMS = -10089.8742557084 0.0003928339 after 2861 LBFGS steps Proposed step size: 0.0019516131 New energy: -10089.8742561555 LBFGS step = 0.001951613 Function value and RMS = -10089.8742561555 0.0002926421 after 2862 LBFGS steps Proposed step size: 0.0021907465 New energy: -10089.8742566546 LBFGS step = 0.002190747 Function value and RMS = -10089.8742566546 0.0004146851 after 2863 LBFGS steps Proposed step size: 0.0021375587 New energy: -10089.8742569983 LBFGS step = 0.002137559 Function value and RMS = -10089.8742569983 0.0005804621 after 2864 LBFGS steps Proposed step size: 0.0001724203 New energy: -10089.8742574444 LBFGS step = 0.000172420 Function value and RMS = -10089.8742574444 0.0003806217 after 2865 LBFGS steps Proposed step size: 0.0001290688 New energy: -10089.8742580451 LBFGS step = 0.000129069 Function value and RMS = -10089.8742580451 0.0003345041 after 2866 LBFGS steps Proposed step size: 0.0005845833 New energy: -10089.8742584232 LBFGS step = 0.000584583 Function value and RMS = -10089.8742584232 0.0004153526 after 2867 LBFGS steps Proposed step size: 0.0020918644 New energy: -10089.8742591739 LBFGS step = 0.002091864 Function value and RMS = -10089.8742591739 0.0004605072 after 2868 LBFGS steps Proposed step size: 0.0021662613 New energy: -10089.8742597159 LBFGS step = 0.002166261 Function value and RMS = -10089.8742597159 0.0007087621 after 2869 LBFGS steps Proposed step size: 0.0010944490 New energy: -10089.8742602309 LBFGS step = 0.001094449 Function value and RMS = -10089.8742602309 0.0003686640 after 2870 LBFGS steps Proposed step size: 0.0010432785 New energy: -10089.8742606854 LBFGS step = 0.001043279 Function value and RMS = -10089.8742606854 0.0003216235 after 2871 LBFGS steps Proposed step size: 0.0008446859 New energy: -10089.8742610822 LBFGS step = 0.000844686 Function value and RMS = -10089.8742610822 0.0003935175 after 2872 LBFGS steps Proposed step size: 0.0023302030 New energy: -10089.8742615301 LBFGS step = 0.002330203 Function value and RMS = -10089.8742615301 0.0008630068 after 2873 LBFGS steps Proposed step size: 0.0001061989 New energy: -10089.8742621765 LBFGS step = 0.000106199 Function value and RMS = -10089.8742621765 0.0003390370 after 2874 LBFGS steps Proposed step size: 0.0000669030 New energy: -10089.8742625304 LBFGS step = 0.000066903 Function value and RMS = -10089.8742625304 0.0002947861 after 2875 LBFGS steps Proposed step size: 0.0006615253 New energy: -10089.8742630314 LBFGS step = 0.000661525 Function value and RMS = -10089.8742630314 0.0003679927 after 2876 LBFGS steps Proposed step size: 0.0014176996 New energy: -10089.8742635064 LBFGS step = 0.001417700 Function value and RMS = -10089.8742635064 0.0006047917 after 2877 LBFGS steps Proposed step size: 0.0020622250 New energy: -10089.8742640857 LBFGS step = 0.002062225 Function value and RMS = -10089.8742640857 0.0003840316 after 2878 LBFGS steps Proposed step size: 0.0012081769 New energy: -10089.8742645914 LBFGS step = 0.001208177 Function value and RMS = -10089.8742645914 0.0002970112 after 2879 LBFGS steps Proposed step size: 0.0016056962 New energy: -10089.8742650654 LBFGS step = 0.001605696 Function value and RMS = -10089.8742650654 0.0005761998 after 2880 LBFGS steps Proposed step size: 0.0009419175 New energy: -10089.8742656186 LBFGS step = 0.000941918 Function value and RMS = -10089.8742656186 0.0004355400 after 2881 LBFGS steps Proposed step size: 0.0005128595 New energy: -10089.8742658980 LBFGS step = 0.000512859 Function value and RMS = -10089.8742658980 0.0003864324 after 2882 LBFGS steps Proposed step size: 0.0012356593 New energy: -10089.8742666198 LBFGS step = 0.001235659 Function value and RMS = -10089.8742666198 0.0005026504 after 2883 LBFGS steps Proposed step size: 0.0016652257 New energy: -10089.8742672298 LBFGS step = 0.001665226 Function value and RMS = -10089.8742672298 0.0007876598 after 2884 LBFGS steps Proposed step size: 0.0002041028 New energy: -10089.8742677364 LBFGS step = 0.000204103 Function value and RMS = -10089.8742677364 0.0004224924 after 2885 LBFGS steps Proposed step size: 0.0009735136 New energy: -10089.8742682775 LBFGS step = 0.000973514 Function value and RMS = -10089.8742682775 0.0003185589 after 2886 LBFGS steps Proposed step size: 0.0011932542 New energy: -10089.8742686063 LBFGS step = 0.001193254 Function value and RMS = -10089.8742686063 0.0003821144 after 2887 LBFGS steps Proposed step size: 0.0019551482 New energy: -10089.8742694063 LBFGS step = 0.001955148 Function value and RMS = -10089.8742694063 0.0004102347 after 2888 LBFGS steps Proposed step size: 0.0040900681 New energy: -10089.8742681248 LBFGS step = 0.004090068 Function value and RMS = -10089.8742681248 0.0020193599 after 2889 LBFGS steps Proposed step size: 0.0008474274 New energy: -10089.8742705630 LBFGS step = 0.000847427 Function value and RMS = -10089.8742705630 0.0003701710 after 2890 LBFGS steps Proposed step size: 0.0000686479 New energy: -10089.8742707642 LBFGS step = 0.000068648 Function value and RMS = -10089.8742707642 0.0002617896 after 2891 LBFGS steps Proposed step size: 0.0008538499 New energy: -10089.8742715074 LBFGS step = 0.000853850 Function value and RMS = -10089.8742715074 0.0003303238 after 2892 LBFGS steps Proposed step size: 0.0014899513 New energy: -10089.8742720056 LBFGS step = 0.001489951 Function value and RMS = -10089.8742720056 0.0005321670 after 2893 LBFGS steps Proposed step size: 0.0023822213 New energy: -10089.8742727283 LBFGS step = 0.002382221 Function value and RMS = -10089.8742727283 0.0004082709 after 2894 LBFGS steps Proposed step size: 0.0011559287 New energy: -10089.8742733151 LBFGS step = 0.001155929 Function value and RMS = -10089.8742733151 0.0004182652 after 2895 LBFGS steps Proposed step size: 0.0013684557 New energy: -10089.8742739279 LBFGS step = 0.001368456 Function value and RMS = -10089.8742739279 0.0003973851 after 2896 LBFGS steps Proposed step size: 0.0009531859 New energy: -10089.8742743656 LBFGS step = 0.000953186 Function value and RMS = -10089.8742743656 0.0004216524 after 2897 LBFGS steps Proposed step size: 0.0013845412 New energy: -10089.8742751041 LBFGS step = 0.001384541 Function value and RMS = -10089.8742751041 0.0004461249 after 2898 LBFGS steps Proposed step size: 0.0014768134 New energy: -10089.8742756639 LBFGS step = 0.001476813 Function value and RMS = -10089.8742756639 0.0004092968 after 2899 LBFGS steps Proposed step size: 0.0009157501 New energy: -10089.8742760941 LBFGS step = 0.000915750 Function value and RMS = -10089.8742760941 0.0003781464 after 2900 LBFGS steps Proposed step size: 0.0018184174 New energy: -10089.8742766343 LBFGS step = 0.001818417 Function value and RMS = -10089.8742766343 0.0005714642 after 2901 LBFGS steps Proposed step size: 0.0011692324 New energy: -10089.8742772508 LBFGS step = 0.001169232 Function value and RMS = -10089.8742772508 0.0003711248 after 2902 LBFGS steps Proposed step size: 0.0009924235 New energy: -10089.8742776262 LBFGS step = 0.000992423 Function value and RMS = -10089.8742776262 0.0003791432 after 2903 LBFGS steps Proposed step size: 0.0017724829 New energy: -10089.8742782352 LBFGS step = 0.001772483 Function value and RMS = -10089.8742782352 0.0005254952 after 2904 LBFGS steps Proposed step size: 0.0024071609 New energy: -10089.8742788015 LBFGS step = 0.002407161 Function value and RMS = -10089.8742788015 0.0007084783 after 2905 LBFGS steps Proposed step size: 0.0001809351 New energy: -10089.8742793230 LBFGS step = 0.000180935 Function value and RMS = -10089.8742793230 0.0003504197 after 2906 LBFGS steps Proposed step size: 0.0006424861 New energy: -10089.8742798325 LBFGS step = 0.000642486 Function value and RMS = -10089.8742798325 0.0003448098 after 2907 LBFGS steps Proposed step size: 0.0010583599 New energy: -10089.8742802376 LBFGS step = 0.001058360 Function value and RMS = -10089.8742802376 0.0004012958 after 2908 LBFGS steps Proposed step size: 0.0029681328 New energy: -10089.8742808308 LBFGS step = 0.002968133 Function value and RMS = -10089.8742808308 0.0008939892 after 2909 LBFGS steps Proposed step size: 0.0023033922 New energy: -10089.8742817137 LBFGS step = 0.002303392 Function value and RMS = -10089.8742817137 0.0003930257 after 2910 LBFGS steps Proposed step size: 0.0003423170 New energy: -10089.8742820900 LBFGS step = 0.000342317 Function value and RMS = -10089.8742820900 0.0002994675 after 2911 LBFGS steps Proposed step size: 0.0010413233 New energy: -10089.8742826777 LBFGS step = 0.001041323 Function value and RMS = -10089.8742826777 0.0004060809 after 2912 LBFGS steps Proposed step size: 0.0017382535 New energy: -10089.8742830474 LBFGS step = 0.001738253 Function value and RMS = -10089.8742830474 0.0008346549 after 2913 LBFGS steps Proposed step size: 0.0004965241 New energy: -10089.8742836043 LBFGS step = 0.000496524 Function value and RMS = -10089.8742836043 0.0004458672 after 2914 LBFGS steps Proposed step size: 0.0013455479 New energy: -10089.8742841557 LBFGS step = 0.001345548 Function value and RMS = -10089.8742841557 0.0003175890 after 2915 LBFGS steps Proposed step size: 0.0011489540 New energy: -10089.8742845040 LBFGS step = 0.001148954 Function value and RMS = -10089.8742845040 0.0003722517 after 2916 LBFGS steps Proposed step size: 0.0024503848 New energy: -10089.8742853096 LBFGS step = 0.002450385 Function value and RMS = -10089.8742853096 0.0004938254 after 2917 LBFGS steps Proposed step size: 0.0045051018 New energy: -10089.8742852602 LBFGS step = 0.004505102 Function value and RMS = -10089.8742852602 0.0011587980 after 2918 LBFGS steps Proposed step size: 0.0013316281 New energy: -10089.8742863489 LBFGS step = 0.001331628 Function value and RMS = -10089.8742863489 0.0003161363 after 2919 LBFGS steps Proposed step size: 0.0002421973 New energy: -10089.8742865482 LBFGS step = 0.000242197 Function value and RMS = -10089.8742865482 0.0002777335 after 2920 LBFGS steps Proposed step size: 0.0004479195 New energy: -10089.8742871014 LBFGS step = 0.000447919 Function value and RMS = -10089.8742871014 0.0003628188 after 2921 LBFGS steps Proposed step size: 0.0017300929 New energy: -10089.8742878148 LBFGS step = 0.001730093 Function value and RMS = -10089.8742878148 0.0005581941 after 2922 LBFGS steps Proposed step size: 0.0033332620 New energy: -10089.8742883299 LBFGS step = 0.003333262 Function value and RMS = -10089.8742883299 0.0005969645 after 2923 LBFGS steps Proposed step size: 0.0007188191 New energy: -10089.8742888030 LBFGS step = 0.000718819 Function value and RMS = -10089.8742888030 0.0003063456 after 2924 LBFGS steps Proposed step size: 0.0010442799 New energy: -10089.8742893049 LBFGS step = 0.001044280 Function value and RMS = -10089.8742893049 0.0003778736 after 2925 LBFGS steps Proposed step size: 0.0012297583 New energy: -10089.8742896924 LBFGS step = 0.001229758 Function value and RMS = -10089.8742896924 0.0004613879 after 2926 LBFGS steps Proposed step size: 0.0030566030 New energy: -10089.8742900360 LBFGS step = 0.003056603 Function value and RMS = -10089.8742900360 0.0010792571 after 2927 LBFGS steps Proposed step size: 0.0002170126 New energy: -10089.8742910260 LBFGS step = 0.000217013 Function value and RMS = -10089.8742910260 0.0003361096 after 2928 LBFGS steps Proposed step size: 0.0000584512 New energy: -10089.8742912011 LBFGS step = 0.000058451 Function value and RMS = -10089.8742912011 0.0002911345 after 2929 LBFGS steps Proposed step size: 0.0007371232 New energy: -10089.8742917366 LBFGS step = 0.000737123 Function value and RMS = -10089.8742917366 0.0003715509 after 2930 LBFGS steps Proposed step size: 0.0018064645 New energy: -10089.8742922386 LBFGS step = 0.001806465 Function value and RMS = -10089.8742922386 0.0005593616 after 2931 LBFGS steps Proposed step size: 0.0026157110 New energy: -10089.8742928552 LBFGS step = 0.002615711 Function value and RMS = -10089.8742928552 0.0004548028 after 2932 LBFGS steps Proposed step size: 0.0007156491 New energy: -10089.8742933255 LBFGS step = 0.000715649 Function value and RMS = -10089.8742933255 0.0002871742 after 2933 LBFGS steps Proposed step size: 0.0011564513 New energy: -10089.8742938582 LBFGS step = 0.001156451 Function value and RMS = -10089.8742938582 0.0003813046 after 2934 LBFGS steps Proposed step size: 0.0010653227 New energy: -10089.8742942475 LBFGS step = 0.001065323 Function value and RMS = -10089.8742942475 0.0005046067 after 2935 LBFGS steps Proposed step size: 0.0018785710 New energy: -10089.8742949264 LBFGS step = 0.001878571 Function value and RMS = -10089.8742949264 0.0004094758 after 2936 LBFGS steps Proposed step size: 0.0017651718 New energy: -10089.8742953651 LBFGS step = 0.001765172 Function value and RMS = -10089.8742953651 0.0006069519 after 2937 LBFGS steps Proposed step size: 0.0005273245 New energy: -10089.8742957423 LBFGS step = 0.000527325 Function value and RMS = -10089.8742957423 0.0003380254 after 2938 LBFGS steps Proposed step size: 0.0006102567 New energy: -10089.8742961520 LBFGS step = 0.000610257 Function value and RMS = -10089.8742961520 0.0003593092 after 2939 LBFGS steps Proposed step size: 0.0013282429 New energy: -10089.8742967732 LBFGS step = 0.001328243 Function value and RMS = -10089.8742967732 0.0004378829 after 2940 LBFGS steps Proposed step size: 0.0031306183 New energy: -10089.8742970033 LBFGS step = 0.003130618 Function value and RMS = -10089.8742970033 0.0009164373 after 2941 LBFGS steps Proposed step size: 0.0004801138 New energy: -10089.8742976571 LBFGS step = 0.000480114 Function value and RMS = -10089.8742976571 0.0003692757 after 2942 LBFGS steps Proposed step size: 0.0006840301 New energy: -10089.8742981143 LBFGS step = 0.000684030 Function value and RMS = -10089.8742981143 0.0003342655 after 2943 LBFGS steps Proposed step size: 0.0013094005 New energy: -10089.8742985986 LBFGS step = 0.001309400 Function value and RMS = -10089.8742985986 0.0004378034 after 2944 LBFGS steps Proposed step size: 0.0021358352 New energy: -10089.8742993446 LBFGS step = 0.002135835 Function value and RMS = -10089.8742993446 0.0004904523 after 2945 LBFGS steps Proposed step size: 0.0055487214 New energy: -10089.8742981171 LBFGS step = 0.005548721 Function value and RMS = -10089.8742981171 0.0019691135 after 2946 LBFGS steps Proposed step size: 0.0017191150 New energy: -10089.8743004678 LBFGS step = 0.001719115 Function value and RMS = -10089.8743004678 0.0003635305 after 2947 LBFGS steps Proposed step size: 0.0000298573 New energy: -10089.8743007099 LBFGS step = 0.000029857 Function value and RMS = -10089.8743007099 0.0002781756 after 2948 LBFGS steps Proposed step size: 0.0011770014 New energy: -10089.8743013525 LBFGS step = 0.001177001 Function value and RMS = -10089.8743013525 0.0003850421 after 2949 LBFGS steps Proposed step size: 0.0016679050 New energy: -10089.8743019309 LBFGS step = 0.001667905 Function value and RMS = -10089.8743019309 0.0004463160 after 2950 LBFGS steps Proposed step size: 0.0055103407 New energy: -10089.8743019216 LBFGS step = 0.005510341 Function value and RMS = -10089.8743019216 0.0012494498 after 2951 LBFGS steps Proposed step size: 0.0007126122 New energy: -10089.8743032254 LBFGS step = 0.000712612 Function value and RMS = -10089.8743032254 0.0003126925 after 2952 LBFGS steps Proposed step size: 0.0000194770 New energy: -10089.8743035058 LBFGS step = 0.000019477 Function value and RMS = -10089.8743035058 0.0002869269 after 2953 LBFGS steps Proposed step size: 0.0009893208 New energy: -10089.8743039547 LBFGS step = 0.000989321 Function value and RMS = -10089.8743039547 0.0003774385 after 2954 LBFGS steps Proposed step size: 0.0019099548 New energy: -10089.8743043151 LBFGS step = 0.001909955 Function value and RMS = -10089.8743043151 0.0009013330 after 2955 LBFGS steps Proposed step size: 0.0010209036 New energy: -10089.8743049251 LBFGS step = 0.001020904 Function value and RMS = -10089.8743049251 0.0003769443 after 2956 LBFGS steps Proposed step size: 0.0010936716 New energy: -10089.8743053395 LBFGS step = 0.001093672 Function value and RMS = -10089.8743053395 0.0002812146 after 2957 LBFGS steps Proposed step size: 0.0012931878 New energy: -10089.8743056450 LBFGS step = 0.001293188 Function value and RMS = -10089.8743056450 0.0003613113 after 2958 LBFGS steps Proposed step size: 0.0019307892 New energy: -10089.8743062709 LBFGS step = 0.001930789 Function value and RMS = -10089.8743062709 0.0004501218 after 2959 LBFGS steps Proposed step size: 0.0040319078 New energy: -10089.8743064525 LBFGS step = 0.004031908 Function value and RMS = -10089.8743064525 0.0010150481 after 2960 LBFGS steps Proposed step size: 0.0004798677 New energy: -10089.8743073456 LBFGS step = 0.000479868 Function value and RMS = -10089.8743073456 0.0003217955 after 2961 LBFGS steps Proposed step size: 0.0001658571 New energy: -10089.8743076995 LBFGS step = 0.000165857 Function value and RMS = -10089.8743076995 0.0003085280 after 2962 LBFGS steps Proposed step size: 0.0006623271 New energy: -10089.8743081745 LBFGS step = 0.000662327 Function value and RMS = -10089.8743081745 0.0003953500 after 2963 LBFGS steps Proposed step size: 0.0020781347 New energy: -10089.8743087873 LBFGS step = 0.002078135 Function value and RMS = -10089.8743087873 0.0005608806 after 2964 LBFGS steps Proposed step size: 0.0042858023 New energy: -10089.8743094131 LBFGS step = 0.004285802 Function value and RMS = -10089.8743094131 0.0007810062 after 2965 LBFGS steps Proposed step size: 0.0002423111 New energy: -10089.8743099840 LBFGS step = 0.000242311 Function value and RMS = -10089.8743099840 0.0003090459 after 2966 LBFGS steps Proposed step size: 0.0007170245 New energy: -10089.8743103249 LBFGS step = 0.000717025 Function value and RMS = -10089.8743103249 0.0003329623 after 2967 LBFGS steps Proposed step size: 0.0012328630 New energy: -10089.8743108166 LBFGS step = 0.001232863 Function value and RMS = -10089.8743108166 0.0004096635 after 2968 LBFGS steps Proposed step size: 0.0027692055 New energy: -10089.8743112888 LBFGS step = 0.002769205 Function value and RMS = -10089.8743112888 0.0009973480 after 2969 LBFGS steps Proposed step size: 0.0012100821 New energy: -10089.8743120050 LBFGS step = 0.001210082 Function value and RMS = -10089.8743120050 0.0003859607 after 2970 LBFGS steps Proposed step size: 0.0004854053 New energy: -10089.8743123999 LBFGS step = 0.000485405 Function value and RMS = -10089.8743123999 0.0003021888 after 2971 LBFGS steps Proposed step size: 0.0010084794 New energy: -10089.8743129224 LBFGS step = 0.001008479 Function value and RMS = -10089.8743129224 0.0003973200 after 2972 LBFGS steps Proposed step size: 0.0018383339 New energy: -10089.8743135659 LBFGS step = 0.001838334 Function value and RMS = -10089.8743135659 0.0005087471 after 2973 LBFGS steps Proposed step size: 0.0039969520 New energy: -10089.8743139040 LBFGS step = 0.003996952 Function value and RMS = -10089.8743139040 0.0009163981 after 2974 LBFGS steps Proposed step size: 0.0001047878 New energy: -10089.8743147291 LBFGS step = 0.000104788 Function value and RMS = -10089.8743147291 0.0003188346 after 2975 LBFGS steps Proposed step size: 0.0002153784 New energy: -10089.8743150914 LBFGS step = 0.000215378 Function value and RMS = -10089.8743150914 0.0003073948 after 2976 LBFGS steps Proposed step size: 0.0008599037 New energy: -10089.8743154388 LBFGS step = 0.000859904 Function value and RMS = -10089.8743154388 0.0003784447 after 2977 LBFGS steps Proposed step size: 0.0019738526 New energy: -10089.8743159370 LBFGS step = 0.001973853 Function value and RMS = -10089.8743159370 0.0007306613 after 2978 LBFGS steps Proposed step size: 0.0015580867 New energy: -10089.8743165582 LBFGS step = 0.001558087 Function value and RMS = -10089.8743165582 0.0003561520 after 2979 LBFGS steps Proposed step size: 0.0009580190 New energy: -10089.8743169317 LBFGS step = 0.000958019 Function value and RMS = -10089.8743169317 0.0002973415 after 2980 LBFGS steps Proposed step size: 0.0014089596 New energy: -10089.8743173908 LBFGS step = 0.001408960 Function value and RMS = -10089.8743173908 0.0004090869 after 2981 LBFGS steps Proposed step size: 0.0018928787 New energy: -10089.8743176935 LBFGS step = 0.001892879 Function value and RMS = -10089.8743176935 0.0007049728 after 2982 LBFGS steps Proposed step size: 0.0007305721 New energy: -10089.8743182598 LBFGS step = 0.000730572 Function value and RMS = -10089.8743182598 0.0003879620 after 2983 LBFGS steps Proposed step size: 0.0008284743 New energy: -10089.8743187757 LBFGS step = 0.000828474 Function value and RMS = -10089.8743187757 0.0003082615 after 2984 LBFGS steps Proposed step size: 0.0008175700 New energy: -10089.8743191492 LBFGS step = 0.000817570 Function value and RMS = -10089.8743191492 0.0003760920 after 2985 LBFGS steps Proposed step size: 0.0020572853 New energy: -10089.8743197536 LBFGS step = 0.002057285 Function value and RMS = -10089.8743197536 0.0005692779 after 2986 LBFGS steps Proposed step size: 0.0027082722 New energy: -10089.8743202165 LBFGS step = 0.002708272 Function value and RMS = -10089.8743202165 0.0006101899 after 2987 LBFGS steps Proposed step size: 0.0000500852 New energy: -10089.8743206337 LBFGS step = 0.000050085 Function value and RMS = -10089.8743206337 0.0002989347 after 2988 LBFGS steps Proposed step size: 0.0004289071 New energy: -10089.8743209969 LBFGS step = 0.000428907 Function value and RMS = -10089.8743209969 0.0003064891 after 2989 LBFGS steps Proposed step size: 0.0006691525 New energy: -10089.8743213080 LBFGS step = 0.000669152 Function value and RMS = -10089.8743213080 0.0003581589 after 2990 LBFGS steps Proposed step size: 0.0022785909 New energy: -10089.8743216228 LBFGS step = 0.002278591 Function value and RMS = -10089.8743216228 0.0009575443 after 2991 LBFGS steps Proposed step size: 0.0009522505 New energy: -10089.8743223371 LBFGS step = 0.000952250 Function value and RMS = -10089.8743223371 0.0003274884 after 2992 LBFGS steps Proposed step size: 0.0002961002 New energy: -10089.8743225448 LBFGS step = 0.000296100 Function value and RMS = -10089.8743225448 0.0002613206 after 2993 LBFGS steps Proposed step size: 0.0008400867 New energy: -10089.8743229527 LBFGS step = 0.000840087 Function value and RMS = -10089.8743229527 0.0003452619 after 2994 LBFGS steps Proposed step size: 0.0014207193 New energy: -10089.8743234193 LBFGS step = 0.001420719 Function value and RMS = -10089.8743234193 0.0004805655 after 2995 LBFGS steps Proposed step size: 0.0021449909 New energy: -10089.8743239297 LBFGS step = 0.002144991 Function value and RMS = -10089.8743239297 0.0004445432 after 2996 LBFGS steps Proposed step size: 0.0009189824 New energy: -10089.8743244298 LBFGS step = 0.000918982 Function value and RMS = -10089.8743244298 0.0003276711 after 2997 LBFGS steps Proposed step size: 0.0009727304 New energy: -10089.8743249569 LBFGS step = 0.000972730 Function value and RMS = -10089.8743249569 0.0004049230 after 2998 LBFGS steps Proposed step size: 0.0008255246 New energy: -10089.8743253238 LBFGS step = 0.000825525 Function value and RMS = -10089.8743253238 0.0004864508 after 2999 LBFGS steps Proposed step size: 0.0014169249 New energy: -10089.8743259078 LBFGS step = 0.001416925 Function value and RMS = -10089.8743259078 0.0004093527 after 3000 LBFGS steps Proposed step size: 0.0023829332 New energy: -10089.8743263949 LBFGS step = 0.002382933 Function value and RMS = -10089.8743263949 0.0007145611 after 3001 LBFGS steps Proposed step size: 0.0006938249 New energy: -10089.8743269136 LBFGS step = 0.000693825 Function value and RMS = -10089.8743269136 0.0003446138 after 3002 LBFGS steps Proposed step size: 0.0003774795 New energy: -10089.8743272489 LBFGS step = 0.000377480 Function value and RMS = -10089.8743272489 0.0003355131 after 3003 LBFGS steps Proposed step size: 0.0012504047 New energy: -10089.8743278515 LBFGS step = 0.001250405 Function value and RMS = -10089.8743278515 0.0004175061 after 3004 LBFGS steps Proposed step size: 0.0021775066 New energy: -10089.8743278980 LBFGS step = 0.002177507 Function value and RMS = -10089.8743278980 0.0010200129 after 3005 LBFGS steps Proposed step size: 0.0002110498 New energy: -10089.8743286189 LBFGS step = 0.000211050 Function value and RMS = -10089.8743286189 0.0003571768 after 3006 LBFGS steps Proposed step size: 0.0004344097 New energy: -10089.8743289392 LBFGS step = 0.000434410 Function value and RMS = -10089.8743289392 0.0002626254 after 3007 LBFGS steps Proposed step size: 0.0010244482 New energy: -10089.8743293351 LBFGS step = 0.001024448 Function value and RMS = -10089.8743293351 0.0003394113 after 3008 LBFGS steps Proposed step size: 0.0014142008 New energy: -10089.8743297877 LBFGS step = 0.001414201 Function value and RMS = -10089.8743297877 0.0003662675 after 3009 LBFGS steps Proposed step size: 0.0033093270 New energy: -10089.8743291860 LBFGS step = 0.003309327 Function value and RMS = -10089.8743291860 0.0015504388 after 3010 LBFGS steps Proposed step size: 0.0006305649 New energy: -10089.8743305355 LBFGS step = 0.000630565 Function value and RMS = -10089.8743305355 0.0003132427 after 3011 LBFGS steps Proposed step size: 0.0000191799 New energy: -10089.8743308084 LBFGS step = 0.000019180 Function value and RMS = -10089.8743308084 0.0002334838 after 3012 LBFGS steps Proposed step size: 0.0007491977 New energy: -10089.8743312275 LBFGS step = 0.000749198 Function value and RMS = -10089.8743312275 0.0003177578 after 3013 LBFGS steps Proposed step size: 0.0012065405 New energy: -10089.8743316671 LBFGS step = 0.001206541 Function value and RMS = -10089.8743316671 0.0003492800 after 3014 LBFGS steps Proposed step size: 0.0036725835 New energy: -10089.8743306939 LBFGS step = 0.003672584 Function value and RMS = -10089.8743306939 0.0017756140 after 3015 LBFGS steps Proposed step size: 0.0005386358 New energy: -10089.8743325602 LBFGS step = 0.000538636 Function value and RMS = -10089.8743325602 0.0003072701 after 3016 LBFGS steps Proposed step size: 0.0001863921 New energy: -10089.8743327614 LBFGS step = 0.000186392 Function value and RMS = -10089.8743327614 0.0002270396 after 3017 LBFGS steps Proposed step size: 0.0010995783 New energy: -10089.8743331777 LBFGS step = 0.001099578 Function value and RMS = -10089.8743331777 0.0002886967 after 3018 LBFGS steps Proposed step size: 0.0011831742 New energy: -10089.8743335083 LBFGS step = 0.001183174 Function value and RMS = -10089.8743335083 0.0004750091 after 3019 LBFGS steps Proposed step size: 0.0017009627 New energy: -10089.8743340755 LBFGS step = 0.001700963 Function value and RMS = -10089.8743340755 0.0003034911 after 3020 LBFGS steps Proposed step size: 0.0008345409 New energy: -10089.8743345151 LBFGS step = 0.000834541 Function value and RMS = -10089.8743345151 0.0002735063 after 3021 LBFGS steps Proposed step size: 0.0015482749 New energy: -10089.8743348960 LBFGS step = 0.001548275 Function value and RMS = -10089.8743348960 0.0006622735 after 3022 LBFGS steps Proposed step size: 0.0003623572 New energy: -10089.8743352853 LBFGS step = 0.000362357 Function value and RMS = -10089.8743352853 0.0003394479 after 3023 LBFGS steps Proposed step size: 0.0003848553 New energy: -10089.8743355693 LBFGS step = 0.000384855 Function value and RMS = -10089.8743355693 0.0003025733 after 3024 LBFGS steps Proposed step size: 0.0011980382 New energy: -10089.8743360350 LBFGS step = 0.001198038 Function value and RMS = -10089.8743360350 0.0003470905 after 3025 LBFGS steps Proposed step size: 0.0016608255 New energy: -10089.8743363740 LBFGS step = 0.001660825 Function value and RMS = -10089.8743363740 0.0005423296 after 3026 LBFGS steps Proposed step size: 0.0016777315 New energy: -10089.8743368257 LBFGS step = 0.001677732 Function value and RMS = -10089.8743368257 0.0003405318 after 3027 LBFGS steps Proposed step size: 0.0010601561 New energy: -10089.8743372252 LBFGS step = 0.001060156 Function value and RMS = -10089.8743372252 0.0002663406 after 3028 LBFGS steps Proposed step size: 0.0011117201 New energy: -10089.8743375568 LBFGS step = 0.001111720 Function value and RMS = -10089.8743375568 0.0004140421 after 3029 LBFGS steps Proposed step size: 0.0008892828 New energy: -10089.8743379349 LBFGS step = 0.000889283 Function value and RMS = -10089.8743379349 0.0004156430 after 3030 LBFGS steps Proposed step size: 0.0005376578 New energy: -10089.8743382664 LBFGS step = 0.000537658 Function value and RMS = -10089.8743382664 0.0003364450 after 3031 LBFGS steps Proposed step size: 0.0016571068 New energy: -10089.8743387563 LBFGS step = 0.001657107 Function value and RMS = -10089.8743387563 0.0005317871 after 3032 LBFGS steps Proposed step size: 0.0010612334 New energy: -10089.8743391363 LBFGS step = 0.001061233 Function value and RMS = -10089.8743391363 0.0004274923 after 3033 LBFGS steps Proposed step size: 0.0004950981 New energy: -10089.8743393589 LBFGS step = 0.000495098 Function value and RMS = -10089.8743393589 0.0003506090 after 3034 LBFGS steps Proposed step size: 0.0022452596 New energy: -10089.8743400332 LBFGS step = 0.002245260 Function value and RMS = -10089.8743400332 0.0004665725 after 3035 LBFGS steps Proposed step size: 0.0012770605 New energy: -10089.8743402176 LBFGS step = 0.001277061 Function value and RMS = -10089.8743402176 0.0006193332 after 3036 LBFGS steps Proposed step size: 0.0001547155 New energy: -10089.8743404849 LBFGS step = 0.000154716 Function value and RMS = -10089.8743404849 0.0003421947 after 3037 LBFGS steps Proposed step size: 0.0002998588 New energy: -10089.8743409244 LBFGS step = 0.000299859 Function value and RMS = -10089.8743409244 0.0002514149 after 3038 LBFGS steps Proposed step size: 0.0007844640 New energy: -10089.8743411610 LBFGS step = 0.000784464 Function value and RMS = -10089.8743411610 0.0003250028 after 3039 LBFGS steps Proposed step size: 0.0015177581 New energy: -10089.8743417198 LBFGS step = 0.001517758 Function value and RMS = -10089.8743417198 0.0003443168 after 3040 LBFGS steps Proposed step size: 0.0047042652 New energy: -10089.8743397454 LBFGS step = 0.004704265 Function value and RMS = -10089.8743397454 0.0020131431 after 3041 LBFGS steps Proposed step size: 0.0018316136 New energy: -10089.8743424499 LBFGS step = 0.001831614 Function value and RMS = -10089.8743424499 0.0002871319 after 3042 LBFGS steps Proposed step size: 0.0000878775 New energy: -10089.8743426120 LBFGS step = 0.000087878 Function value and RMS = -10089.8743426120 0.0002224088 after 3043 LBFGS steps Proposed step size: 0.0011491093 New energy: -10089.8743430916 LBFGS step = 0.001149109 Function value and RMS = -10089.8743430916 0.0002926557 after 3044 LBFGS steps Proposed step size: 0.0010458489 New energy: -10089.8743432956 LBFGS step = 0.001045849 Function value and RMS = -10089.8743432956 0.0006901759 after 3045 LBFGS steps Proposed step size: 0.0006074678 New energy: -10089.8743436541 LBFGS step = 0.000607468 Function value and RMS = -10089.8743436541 0.0003272703 after 3046 LBFGS steps Proposed step size: 0.0008558446 New energy: -10089.8743439671 LBFGS step = 0.000855845 Function value and RMS = -10089.8743439671 0.0002322444 after 3047 LBFGS steps Proposed step size: 0.0007863502 New energy: -10089.8743442874 LBFGS step = 0.000786350 Function value and RMS = -10089.8743442874 0.0002855730 after 3048 LBFGS steps Proposed step size: 0.0013435783 New energy: -10089.8743446302 LBFGS step = 0.001343578 Function value and RMS = -10089.8743446302 0.0005297635 after 3049 LBFGS steps Proposed step size: 0.0012564307 New energy: -10089.8743450316 LBFGS step = 0.001256431 Function value and RMS = -10089.8743450316 0.0003019674 after 3050 LBFGS steps Proposed step size: 0.0002471216 New energy: -10089.8743451945 LBFGS step = 0.000247122 Function value and RMS = -10089.8743451945 0.0002221305 after 3051 LBFGS steps Proposed step size: 0.0007903455 New energy: -10089.8743455997 LBFGS step = 0.000790345 Function value and RMS = -10089.8743455997 0.0003492314 after 3052 LBFGS steps Proposed step size: 0.0009336422 New energy: -10089.8743458027 LBFGS step = 0.000933642 Function value and RMS = -10089.8743458027 0.0005142903 after 3053 LBFGS steps Proposed step size: 0.0004081474 New energy: -10089.8743461156 LBFGS step = 0.000408147 Function value and RMS = -10089.8743461156 0.0003080794 after 3054 LBFGS steps Proposed step size: 0.0012188871 New energy: -10089.8743463922 LBFGS step = 0.001218887 Function value and RMS = -10089.8743463922 0.0002304676 after 3055 LBFGS steps Proposed step size: 0.0005737488 New energy: -10089.8743466223 LBFGS step = 0.000573749 Function value and RMS = -10089.8743466223 0.0002601936 after 3056 LBFGS steps Proposed step size: 0.0021626759 New energy: -10089.8743468262 LBFGS step = 0.002162676 Function value and RMS = -10089.8743468262 0.0008289256 after 3057 LBFGS steps Proposed step size: 0.0001107550 New energy: -10089.8743473170 LBFGS step = 0.000110755 Function value and RMS = -10089.8743473170 0.0002584531 after 3058 LBFGS steps Proposed step size: 0.0001929044 New energy: -10089.8743474828 LBFGS step = 0.000192904 Function value and RMS = -10089.8743474828 0.0002211240 after 3059 LBFGS steps Proposed step size: 0.0002314149 New energy: -10089.8743478144 LBFGS step = 0.000231415 Function value and RMS = -10089.8743478144 0.0002690662 after 3060 LBFGS steps Proposed step size: 0.0010129503 New energy: -10089.8743480789 LBFGS step = 0.001012950 Function value and RMS = -10089.8743480789 0.0005265273 after 3061 LBFGS steps Proposed step size: 0.0010594090 New energy: -10089.8743484467 LBFGS step = 0.001059409 Function value and RMS = -10089.8743484467 0.0002923622 after 3062 LBFGS steps Proposed step size: 0.0009957526 New energy: -10089.8743487420 LBFGS step = 0.000995753 Function value and RMS = -10089.8743487420 0.0002322251 after 3063 LBFGS steps Proposed step size: 0.0014326332 New energy: -10089.8743490037 LBFGS step = 0.001432633 Function value and RMS = -10089.8743490037 0.0003583329 after 3064 LBFGS steps Proposed step size: 0.0011448994 New energy: -10089.8743493184 LBFGS step = 0.001144899 Function value and RMS = -10089.8743493184 0.0004520948 after 3065 LBFGS steps Proposed step size: 0.0003900367 New energy: -10089.8743496984 LBFGS step = 0.000390037 Function value and RMS = -10089.8743496984 0.0003214665 after 3066 LBFGS steps Proposed step size: 0.0007290333 New energy: -10089.8743502088 LBFGS step = 0.000729033 Function value and RMS = -10089.8743502088 0.0003756249 after 3067 LBFGS steps Proposed step size: 0.0004669116 New energy: -10089.8743503364 LBFGS step = 0.000466912 Function value and RMS = -10089.8743503364 0.0004096370 after 3068 LBFGS steps Proposed step size: 0.0003734072 New energy: -10089.8743505413 LBFGS step = 0.000373407 Function value and RMS = -10089.8743505413 0.0003431812 after 3069 LBFGS steps Proposed step size: 0.0026201570 New energy: -10089.8743512016 LBFGS step = 0.002620157 Function value and RMS = -10089.8743512016 0.0005453683 after 3070 LBFGS steps Proposed step size: 0.0012714722 New energy: -10089.8743513580 LBFGS step = 0.001271472 Function value and RMS = -10089.8743513580 0.0006344524 after 3071 LBFGS steps Proposed step size: 0.0004048797 New energy: -10089.8743516607 LBFGS step = 0.000404880 Function value and RMS = -10089.8743516607 0.0002814371 after 3072 LBFGS steps Proposed step size: 0.0000562507 New energy: -10089.8743518256 LBFGS step = 0.000056251 Function value and RMS = -10089.8743518256 0.0001998949 after 3073 LBFGS steps Proposed step size: 0.0005981670 New energy: -10089.8743522251 LBFGS step = 0.000598167 Function value and RMS = -10089.8743522251 0.0003171233 after 3074 LBFGS steps Proposed step size: 0.0009639716 New energy: -10089.8743526246 LBFGS step = 0.000963972 Function value and RMS = -10089.8743526246 0.0003412416 after 3075 LBFGS steps Proposed step size: 0.0024888890 New energy: -10089.8743524607 LBFGS step = 0.002488889 Function value and RMS = -10089.8743524607 0.0013529032 after 3076 LBFGS steps Proposed step size: 0.0002478209 New energy: -10089.8743535001 LBFGS step = 0.000247821 Function value and RMS = -10089.8743535001 0.0003231261 after 3077 LBFGS steps Proposed step size: 0.0001310620 New energy: -10089.8743536575 LBFGS step = 0.000131062 Function value and RMS = -10089.8743536575 0.0001913638 after 3078 LBFGS steps Proposed step size: 0.0005741548 New energy: -10089.8743539583 LBFGS step = 0.000574155 Function value and RMS = -10089.8743539583 0.0002536314 after 3079 LBFGS steps Proposed step size: 0.0006713456 New energy: -10089.8743543727 LBFGS step = 0.000671346 Function value and RMS = -10089.8743543727 0.0002830195 after 3080 LBFGS steps Proposed step size: 0.0030238571 New energy: -10089.8743536780 LBFGS step = 0.003023857 Function value and RMS = -10089.8743536780 0.0014908357 after 3081 LBFGS steps Proposed step size: 0.0009272079 New energy: -10089.8743550349 LBFGS step = 0.000927208 Function value and RMS = -10089.8743550349 0.0002487645 after 3082 LBFGS steps Proposed step size: 0.0000230828 New energy: -10089.8743551830 LBFGS step = 0.000023083 Function value and RMS = -10089.8743551830 0.0001987488 after 3083 LBFGS steps Proposed step size: 0.0007442537 New energy: -10089.8743555360 LBFGS step = 0.000744254 Function value and RMS = -10089.8743555360 0.0002564270 after 3084 LBFGS steps Proposed step size: 0.0010892999 New energy: -10089.8743558461 LBFGS step = 0.001089300 Function value and RMS = -10089.8743558461 0.0006146204 after 3085 LBFGS steps Proposed step size: 0.0010533657 New energy: -10089.8743562223 LBFGS step = 0.001053366 Function value and RMS = -10089.8743562223 0.0003242667 after 3086 LBFGS steps Proposed step size: 0.0011258744 New energy: -10089.8743566526 LBFGS step = 0.001125874 Function value and RMS = -10089.8743566526 0.0002513412 after 3087 LBFGS steps Proposed step size: 0.0010059076 New energy: -10089.8743568920 LBFGS step = 0.001005908 Function value and RMS = -10089.8743568920 0.0003370533 after 3088 LBFGS steps Proposed step size: 0.0017036839 New energy: -10089.8743572310 LBFGS step = 0.001703684 Function value and RMS = -10089.8743572310 0.0005565783 after 3089 LBFGS steps Proposed step size: 0.0002438985 New energy: -10089.8743576761 LBFGS step = 0.000243898 Function value and RMS = -10089.8743576761 0.0002867977 after 3090 LBFGS steps Proposed step size: 0.0002537909 New energy: -10089.8743580887 LBFGS step = 0.000253791 Function value and RMS = -10089.8743580887 0.0002753314 after 3091 LBFGS steps Proposed step size: 0.0005056619 New energy: -10089.8743583169 LBFGS step = 0.000505662 Function value and RMS = -10089.8743583169 0.0003295870 after 3092 LBFGS steps Proposed step size: 0.0016879349 New energy: -10089.8743586363 LBFGS step = 0.001687935 Function value and RMS = -10089.8743586363 0.0006817279 after 3093 LBFGS steps Proposed step size: 0.0005022969 New energy: -10089.8743591011 LBFGS step = 0.000502297 Function value and RMS = -10089.8743591011 0.0002762472 after 3094 LBFGS steps Proposed step size: 0.0005267339 New energy: -10089.8743593907 LBFGS step = 0.000526734 Function value and RMS = -10089.8743593907 0.0002692350 after 3095 LBFGS steps Proposed step size: 0.0008055112 New energy: -10089.8743596468 LBFGS step = 0.000805511 Function value and RMS = -10089.8743596468 0.0003069074 after 3096 LBFGS steps Proposed step size: 0.0016023555 New energy: -10089.8743600920 LBFGS step = 0.001602356 Function value and RMS = -10089.8743600920 0.0007304266 after 3097 LBFGS steps Proposed step size: 0.0008859250 New energy: -10089.8743605791 LBFGS step = 0.000885925 Function value and RMS = -10089.8743605791 0.0003145412 after 3098 LBFGS steps Proposed step size: 0.0003800694 New energy: -10089.8743608417 LBFGS step = 0.000380069 Function value and RMS = -10089.8743608417 0.0002469679 after 3099 LBFGS steps Proposed step size: 0.0005641531 New energy: -10089.8743611248 LBFGS step = 0.000564153 Function value and RMS = -10089.8743611248 0.0002970167 after 3100 LBFGS steps Proposed step size: 0.0012470413 New energy: -10089.8743614238 LBFGS step = 0.001247041 Function value and RMS = -10089.8743614238 0.0007087817 after 3101 LBFGS steps Proposed step size: 0.0004005295 New energy: -10089.8743618019 LBFGS step = 0.000400530 Function value and RMS = -10089.8743618019 0.0003134309 after 3102 LBFGS steps Proposed step size: 0.0005473838 New energy: -10089.8743620859 LBFGS step = 0.000547384 Function value and RMS = -10089.8743620859 0.0002368383 after 3103 LBFGS steps Proposed step size: 0.0006765709 New energy: -10089.8743623579 LBFGS step = 0.000676571 Function value and RMS = -10089.8743623579 0.0002843054 after 3104 LBFGS steps Proposed step size: 0.0010928988 New energy: -10089.8743628757 LBFGS step = 0.001092899 Function value and RMS = -10089.8743628757 0.0003599809 after 3105 LBFGS steps Proposed step size: 0.0023422326 New energy: -10089.8743626131 LBFGS step = 0.002342233 Function value and RMS = -10089.8743626131 0.0010232937 after 3106 LBFGS steps Proposed step size: 0.0006927126 New energy: -10089.8743634727 LBFGS step = 0.000692713 Function value and RMS = -10089.8743634727 0.0002279560 after 3107 LBFGS steps Proposed step size: 0.0000935073 New energy: -10089.8743635630 LBFGS step = 0.000093507 Function value and RMS = -10089.8743635630 0.0001968089 after 3108 LBFGS steps Proposed step size: 0.0002762504 New energy: -10089.8743638061 LBFGS step = 0.000276250 Function value and RMS = -10089.8743638061 0.0002650120 after 3109 LBFGS steps Proposed step size: 0.0008398784 New energy: -10089.8743640240 LBFGS step = 0.000839878 Function value and RMS = -10089.8743640240 0.0005259281 after 3110 LBFGS steps Proposed step size: 0.0008052790 New energy: -10089.8743643863 LBFGS step = 0.000805279 Function value and RMS = -10089.8743643863 0.0002876085 after 3111 LBFGS steps Proposed step size: 0.0007704584 New energy: -10089.8743646368 LBFGS step = 0.000770458 Function value and RMS = -10089.8743646368 0.0002176530 after 3112 LBFGS steps Proposed step size: 0.0008216718 New energy: -10089.8743648827 LBFGS step = 0.000821672 Function value and RMS = -10089.8743648827 0.0002767064 after 3113 LBFGS steps Proposed step size: 0.0010978196 New energy: -10089.8743651342 LBFGS step = 0.001097820 Function value and RMS = -10089.8743651342 0.0004948445 after 3114 LBFGS steps Proposed step size: 0.0004073194 New energy: -10089.8743654434 LBFGS step = 0.000407319 Function value and RMS = -10089.8743654434 0.0002938534 after 3115 LBFGS steps Proposed step size: 0.0002562453 New energy: -10089.8743657442 LBFGS step = 0.000256245 Function value and RMS = -10089.8743657442 0.0002371159 after 3116 LBFGS steps Proposed step size: 0.0003441333 New energy: -10089.8743659379 LBFGS step = 0.000344133 Function value and RMS = -10089.8743659379 0.0002912471 after 3117 LBFGS steps Proposed step size: 0.0009515342 New energy: -10089.8743662713 LBFGS step = 0.000951534 Function value and RMS = -10089.8743662713 0.0004853084 after 3118 LBFGS steps Proposed step size: 0.0006143425 New energy: -10089.8743665386 LBFGS step = 0.000614342 Function value and RMS = -10089.8743665386 0.0002854253 after 3119 LBFGS steps Proposed step size: 0.0008205836 New energy: -10089.8743668329 LBFGS step = 0.000820584 Function value and RMS = -10089.8743668329 0.0002536181 after 3120 LBFGS steps Proposed step size: 0.0008028430 New energy: -10089.8743670322 LBFGS step = 0.000802843 Function value and RMS = -10089.8743670322 0.0003195401 after 3121 LBFGS steps Proposed step size: 0.0013078049 New energy: -10089.8743673107 LBFGS step = 0.001307805 Function value and RMS = -10089.8743673107 0.0004478492 after 3122 LBFGS steps Proposed step size: 0.0003605791 New energy: -10089.8743676124 LBFGS step = 0.000360579 Function value and RMS = -10089.8743676124 0.0002721784 after 3123 LBFGS steps Proposed step size: 0.0003094553 New energy: -10089.8743679421 LBFGS step = 0.000309455 Function value and RMS = -10089.8743679421 0.0002565956 after 3124 LBFGS steps Proposed step size: 0.0004002926 New energy: -10089.8743681908 LBFGS step = 0.000400293 Function value and RMS = -10089.8743681908 0.0003256289 after 3125 LBFGS steps Proposed step size: 0.0010582745 New energy: -10089.8743685400 LBFGS step = 0.001058274 Function value and RMS = -10089.8743685400 0.0003554195 after 3126 LBFGS steps Proposed step size: 0.0010360938 New energy: -10089.8743689023 LBFGS step = 0.001036094 Function value and RMS = -10089.8743689023 0.0003216059 after 3127 LBFGS steps Proposed step size: 0.0012945444 New energy: -10089.8743692264 LBFGS step = 0.001294544 Function value and RMS = -10089.8743692264 0.0003692809 after 3128 LBFGS steps Proposed step size: 0.0006494406 New energy: -10089.8743695477 LBFGS step = 0.000649441 Function value and RMS = -10089.8743695477 0.0002958859 after 3129 LBFGS steps Proposed step size: 0.0003461796 New energy: -10089.8743698308 LBFGS step = 0.000346180 Function value and RMS = -10089.8743698308 0.0002826719 after 3130 LBFGS steps Proposed step size: 0.0010751843 New energy: -10089.8743700944 LBFGS step = 0.001075184 Function value and RMS = -10089.8743700944 0.0005999881 after 3131 LBFGS steps Proposed step size: 0.0006219573 New energy: -10089.8743704408 LBFGS step = 0.000621957 Function value and RMS = -10089.8743704408 0.0002927100 after 3132 LBFGS steps Proposed step size: 0.0002440615 New energy: -10089.8743706504 LBFGS step = 0.000244062 Function value and RMS = -10089.8743706504 0.0002621505 after 3133 LBFGS steps Proposed step size: 0.0009925791 New energy: -10089.8743710555 LBFGS step = 0.000992579 Function value and RMS = -10089.8743710555 0.0003247698 after 3134 LBFGS steps Proposed step size: 0.0013745021 New energy: -10089.8743711319 LBFGS step = 0.001374502 Function value and RMS = -10089.8743711319 0.0007689812 after 3135 LBFGS steps Proposed step size: 0.0001359210 New energy: -10089.8743715491 LBFGS step = 0.000135921 Function value and RMS = -10089.8743715491 0.0002642187 after 3136 LBFGS steps Proposed step size: 0.0001648525 New energy: -10089.8743716404 LBFGS step = 0.000164853 Function value and RMS = -10089.8743716404 0.0001913919 after 3137 LBFGS steps Proposed step size: 0.0004916733 New energy: -10089.8743717885 LBFGS step = 0.000491673 Function value and RMS = -10089.8743717885 0.0002560204 after 3138 LBFGS steps Proposed step size: 0.0007787088 New energy: -10089.8743721461 LBFGS step = 0.000778709 Function value and RMS = -10089.8743721461 0.0003009855 after 3139 LBFGS steps Proposed step size: 0.0019857488 New energy: -10089.8743721675 LBFGS step = 0.001985749 Function value and RMS = -10089.8743721675 0.0009868545 after 3140 LBFGS steps Proposed step size: 0.0001172329 New energy: -10089.8743727626 LBFGS step = 0.000117233 Function value and RMS = -10089.8743727626 0.0002620350 after 3141 LBFGS steps Proposed step size: 0.0000473451 New energy: -10089.8743729778 LBFGS step = 0.000047345 Function value and RMS = -10089.8743729778 0.0001820167 after 3142 LBFGS steps Proposed step size: 0.0004704226 New energy: -10089.8743731482 LBFGS step = 0.000470423 Function value and RMS = -10089.8743731482 0.0002344031 after 3143 LBFGS steps Proposed step size: 0.0007094423 New energy: -10089.8743734583 LBFGS step = 0.000709442 Function value and RMS = -10089.8743734583 0.0003370732 after 3144 LBFGS steps Proposed step size: 0.0015424822 New energy: -10089.8743737796 LBFGS step = 0.001542482 Function value and RMS = -10089.8743737796 0.0003529773 after 3145 LBFGS steps Proposed step size: 0.0003629864 New energy: -10089.8743740441 LBFGS step = 0.000362986 Function value and RMS = -10089.8743740441 0.0002313319 after 3146 LBFGS steps Proposed step size: 0.0005015953 New energy: -10089.8743743477 LBFGS step = 0.000501595 Function value and RMS = -10089.8743743477 0.0002843516 after 3147 LBFGS steps Proposed step size: 0.0006876491 New energy: -10089.8743746197 LBFGS step = 0.000687649 Function value and RMS = -10089.8743746197 0.0004070431 after 3148 LBFGS steps Proposed step size: 0.0008803797 New energy: -10089.8743749335 LBFGS step = 0.000880380 Function value and RMS = -10089.8743749335 0.0002763975 after 3149 LBFGS steps Proposed step size: 0.0010487052 New energy: -10089.8743753294 LBFGS step = 0.001048705 Function value and RMS = -10089.8743753294 0.0002739703 after 3150 LBFGS steps Proposed step size: 0.0013305612 New energy: -10089.8743755119 LBFGS step = 0.001330561 Function value and RMS = -10089.8743755119 0.0004362458 after 3151 LBFGS steps Proposed step size: 0.0001050332 New energy: -10089.8743756553 LBFGS step = 0.000105033 Function value and RMS = -10089.8743756553 0.0002651978 after 3152 LBFGS steps Proposed step size: 0.0003045150 New energy: -10089.8743760101 LBFGS step = 0.000304515 Function value and RMS = -10089.8743760101 0.0002559574 after 3153 LBFGS steps Proposed step size: 0.0006046729 New energy: -10089.8743762746 LBFGS step = 0.000604673 Function value and RMS = -10089.8743762746 0.0003104701 after 3154 LBFGS steps Proposed step size: 0.0013799374 New energy: -10089.8743765047 LBFGS step = 0.001379937 Function value and RMS = -10089.8743765047 0.0006093400 after 3155 LBFGS steps Proposed step size: 0.0004674329 New energy: -10089.8743768716 LBFGS step = 0.000467433 Function value and RMS = -10089.8743768716 0.0002698234 after 3156 LBFGS steps Proposed step size: 0.0004834999 New energy: -10089.8743771035 LBFGS step = 0.000483500 Function value and RMS = -10089.8743771035 0.0002476664 after 3157 LBFGS steps Proposed step size: 0.0006619118 New energy: -10089.8743773485 LBFGS step = 0.000661912 Function value and RMS = -10089.8743773485 0.0002943127 after 3158 LBFGS steps Proposed step size: 0.0010740149 New energy: -10089.8743776735 LBFGS step = 0.001074015 Function value and RMS = -10089.8743776735 0.0004829781 after 3159 LBFGS steps Proposed step size: 0.0011061483 New energy: -10089.8743780293 LBFGS step = 0.001106148 Function value and RMS = -10089.8743780293 0.0002624495 after 3160 LBFGS steps Proposed step size: 0.0001531457 New energy: -10089.8743782947 LBFGS step = 0.000153146 Function value and RMS = -10089.8743782947 0.0002109360 after 3161 LBFGS steps Proposed step size: 0.0004940335 New energy: -10089.8743786560 LBFGS step = 0.000494033 Function value and RMS = -10089.8743786560 0.0003087363 after 3162 LBFGS steps Proposed step size: 0.0008900244 New energy: -10089.8743787287 LBFGS step = 0.000890024 Function value and RMS = -10089.8743787287 0.0006441765 after 3163 LBFGS steps Proposed step size: 0.0001978492 New energy: -10089.8743789904 LBFGS step = 0.000197849 Function value and RMS = -10089.8743789904 0.0002888410 after 3164 LBFGS steps Proposed step size: 0.0005590177 New energy: -10089.8743792539 LBFGS step = 0.000559018 Function value and RMS = -10089.8743792539 0.0002128127 after 3165 LBFGS steps Proposed step size: 0.0007238893 New energy: -10089.8743794523 LBFGS step = 0.000723889 Function value and RMS = -10089.8743794523 0.0002768348 after 3166 LBFGS steps Proposed step size: 0.0010488636 New energy: -10089.8743797932 LBFGS step = 0.001048864 Function value and RMS = -10089.8743797932 0.0003009697 after 3167 LBFGS steps Proposed step size: 0.0022881181 New energy: -10089.8743794616 LBFGS step = 0.002288118 Function value and RMS = -10089.8743794616 0.0013181345 after 3168 LBFGS steps Proposed step size: 0.0002807547 New energy: -10089.8743804228 LBFGS step = 0.000280755 Function value and RMS = -10089.8743804228 0.0002741969 after 3169 LBFGS steps Proposed step size: 0.0000700083 New energy: -10089.8743805951 LBFGS step = 0.000070008 Function value and RMS = -10089.8743805951 0.0001823727 after 3170 LBFGS steps Proposed step size: 0.0003898740 New energy: -10089.8743808512 LBFGS step = 0.000389874 Function value and RMS = -10089.8743808512 0.0002357766 after 3171 LBFGS steps Proposed step size: 0.0008009457 New energy: -10089.8743811650 LBFGS step = 0.000800946 Function value and RMS = -10089.8743811650 0.0002604761 after 3172 LBFGS steps Proposed step size: 0.0024113060 New energy: -10089.8743805820 LBFGS step = 0.002411306 Function value and RMS = -10089.8743805820 0.0012683986 after 3173 LBFGS steps Proposed step size: 0.0005267343 New energy: -10089.8743816428 LBFGS step = 0.000526734 Function value and RMS = -10089.8743816428 0.0002162187 after 3174 LBFGS steps Proposed step size: 0.0001092216 New energy: -10089.8743817527 LBFGS step = 0.000109222 Function value and RMS = -10089.8743817527 0.0001825847 after 3175 LBFGS steps Proposed step size: 0.0007446254 New energy: -10089.8743821224 LBFGS step = 0.000744625 Function value and RMS = -10089.8743821224 0.0002535741 after 3176 LBFGS steps Proposed step size: 0.0010012687 New energy: -10089.8743823310 LBFGS step = 0.001001269 Function value and RMS = -10089.8743823310 0.0004859724 after 3177 LBFGS steps Proposed step size: 0.0010288447 New energy: -10089.8743827222 LBFGS step = 0.001028845 Function value and RMS = -10089.8743827222 0.0002748771 after 3178 LBFGS steps Proposed step size: 0.0007062729 New energy: -10089.8743829802 LBFGS step = 0.000706273 Function value and RMS = -10089.8743829802 0.0002142311 after 3179 LBFGS steps Proposed step size: 0.0008799559 New energy: -10089.8743832121 LBFGS step = 0.000879956 Function value and RMS = -10089.8743832121 0.0003485399 after 3180 LBFGS steps Proposed step size: 0.0008953689 New energy: -10089.8743834812 LBFGS step = 0.000895369 Function value and RMS = -10089.8743834812 0.0003833313 after 3181 LBFGS steps Proposed step size: 0.0003622386 New energy: -10089.8743837383 LBFGS step = 0.000362239 Function value and RMS = -10089.8743837383 0.0002645132 after 3182 LBFGS steps Proposed step size: 0.0008577840 New energy: -10089.8743841210 LBFGS step = 0.000857784 Function value and RMS = -10089.8743841210 0.0002968992 after 3183 LBFGS steps Proposed step size: 0.0005275086 New energy: -10089.8743841965 LBFGS step = 0.000527509 Function value and RMS = -10089.8743841965 0.0003574411 after 3184 LBFGS steps Proposed step size: 0.0004626328 New energy: -10089.8743845103 LBFGS step = 0.000462633 Function value and RMS = -10089.8743845103 0.0003099397 after 3185 LBFGS steps Proposed step size: 0.0019624270 New energy: -10089.8743847664 LBFGS step = 0.001962427 Function value and RMS = -10089.8743847664 0.0006845221 after 3186 LBFGS steps Proposed step size: 0.0005251792 New energy: -10089.8743851464 LBFGS step = 0.000525179 Function value and RMS = -10089.8743851464 0.0003124886 after 3187 LBFGS steps Proposed step size: 0.0002003029 New energy: -10089.8743853066 LBFGS step = 0.000200303 Function value and RMS = -10089.8743853066 0.0002293829 after 3188 LBFGS steps Proposed step size: 0.0002962399 New energy: -10089.8743857471 LBFGS step = 0.000296240 Function value and RMS = -10089.8743857471 0.0002043272 after 3189 LBFGS steps Proposed step size: 0.0011631794 New energy: -10089.8743858980 LBFGS step = 0.001163179 Function value and RMS = -10089.8743858980 0.0005439378 after 3190 LBFGS steps Proposed step size: 0.0005240676 New energy: -10089.8743861420 LBFGS step = 0.000524068 Function value and RMS = -10089.8743861420 0.0002726372 after 3191 LBFGS steps Proposed step size: 0.0009403902 New energy: -10089.8743864251 LBFGS step = 0.000940390 Function value and RMS = -10089.8743864251 0.0002129221 after 3192 LBFGS steps Proposed step size: 0.0008721665 New energy: -10089.8743866524 LBFGS step = 0.000872167 Function value and RMS = -10089.8743866524 0.0002612873 after 3193 LBFGS steps Proposed step size: 0.0011624711 New energy: -10089.8743869206 LBFGS step = 0.001162471 Function value and RMS = -10089.8743869206 0.0004669814 after 3194 LBFGS steps Proposed step size: 0.0010045732 New energy: -10089.8743872037 LBFGS step = 0.001004573 Function value and RMS = -10089.8743872037 0.0002697828 after 3195 LBFGS steps Proposed step size: 0.0000423829 New energy: -10089.8743874077 LBFGS step = 0.000042383 Function value and RMS = -10089.8743874077 0.0002083539 after 3196 LBFGS steps Proposed step size: 0.0001706794 New energy: -10089.8743876638 LBFGS step = 0.000170679 Function value and RMS = -10089.8743876638 0.0003807799 after 3197 LBFGS steps Proposed step size: 0.0005634855 New energy: -10089.8743879255 LBFGS step = 0.000563485 Function value and RMS = -10089.8743879255 0.0003617507 after 3198 LBFGS steps Proposed step size: 0.0005112924 New energy: -10089.8743881173 LBFGS step = 0.000511292 Function value and RMS = -10089.8743881173 0.0002725799 after 3199 LBFGS steps Proposed step size: 0.0020166154 New energy: -10089.8743885942 LBFGS step = 0.002016615 Function value and RMS = -10089.8743885942 0.0002958237 after 3200 LBFGS steps Proposed step size: 0.0008670308 New energy: -10089.8743886733 LBFGS step = 0.000867031 Function value and RMS = -10089.8743886733 0.0004643215 after 3201 LBFGS steps Proposed step size: 0.0002040745 New energy: -10089.8743889639 LBFGS step = 0.000204075 Function value and RMS = -10089.8743889639 0.0003081228 after 3202 LBFGS steps Proposed step size: 0.0004230106 New energy: -10089.8743893253 LBFGS step = 0.000423011 Function value and RMS = -10089.8743893253 0.0002305468 after 3203 LBFGS steps Proposed step size: 0.0003711226 New energy: -10089.8743894240 LBFGS step = 0.000371123 Function value and RMS = -10089.8743894240 0.0002604062 after 3204 LBFGS steps Proposed step size: 0.0015117085 New energy: -10089.8743896373 LBFGS step = 0.001511708 Function value and RMS = -10089.8743896373 0.0005920484 after 3205 LBFGS steps Proposed step size: 0.0002997874 New energy: -10089.8743899679 LBFGS step = 0.000299787 Function value and RMS = -10089.8743899679 0.0002185768 after 3206 LBFGS steps Proposed step size: 0.0001425681 New energy: -10089.8743900741 LBFGS step = 0.000142568 Function value and RMS = -10089.8743900741 0.0002098982 after 3207 LBFGS steps Proposed step size: 0.0005875844 New energy: -10089.8743903544 LBFGS step = 0.000587584 Function value and RMS = -10089.8743903544 0.0002686549 after 3208 LBFGS steps Proposed step size: 0.0009961186 New energy: -10089.8743904755 LBFGS step = 0.000996119 Function value and RMS = -10089.8743904755 0.0007180798 after 3209 LBFGS steps Proposed step size: 0.0001465159 New energy: -10089.8743907120 LBFGS step = 0.000146516 Function value and RMS = -10089.8743907120 0.0002618140 after 3210 LBFGS steps Proposed step size: 0.0002436837 New energy: -10089.8743909150 LBFGS step = 0.000243684 Function value and RMS = -10089.8743909150 0.0001802580 after 3211 LBFGS steps Proposed step size: 0.0004695953 New energy: -10089.8743910650 LBFGS step = 0.000469595 Function value and RMS = -10089.8743910650 0.0002460449 after 3212 LBFGS steps Proposed step size: 0.0007740237 New energy: -10089.8743913854 LBFGS step = 0.000774024 Function value and RMS = -10089.8743913854 0.0002799175 after 3213 LBFGS steps Proposed step size: 0.0018607525 New energy: -10089.8743914478 LBFGS step = 0.001860752 Function value and RMS = -10089.8743914478 0.0008829483 after 3214 LBFGS steps Proposed step size: 0.0004371536 New energy: -10089.8743919814 LBFGS step = 0.000437154 Function value and RMS = -10089.8743919814 0.0002433304 after 3215 LBFGS steps Proposed step size: 0.0001168018 New energy: -10089.8743920950 LBFGS step = 0.000116802 Function value and RMS = -10089.8743920950 0.0001767150 after 3216 LBFGS steps Proposed step size: 0.0005997519 New energy: -10089.8743923521 LBFGS step = 0.000599752 Function value and RMS = -10089.8743923521 0.0002330811 after 3217 LBFGS steps Proposed step size: 0.0008805916 New energy: -10089.8743926277 LBFGS step = 0.000880592 Function value and RMS = -10089.8743926277 0.0003302352 after 3218 LBFGS steps Proposed step size: 0.0020173595 New energy: -10089.8743928522 LBFGS step = 0.002017359 Function value and RMS = -10089.8743928522 0.0004763370 after 3219 LBFGS steps Proposed step size: 0.0000491840 New energy: -10089.8743932303 LBFGS step = 0.000049184 Function value and RMS = -10089.8743932303 0.0002137586 after 3220 LBFGS steps Proposed step size: 0.0000367611 New energy: -10089.8743933178 LBFGS step = 0.000036761 Function value and RMS = -10089.8743933178 0.0002252386 after 3221 LBFGS steps Proposed step size: 0.0003070971 New energy: -10089.8743935796 LBFGS step = 0.000307097 Function value and RMS = -10089.8743935796 0.0002827222 after 3222 LBFGS steps Proposed step size: 0.0010121809 New energy: -10089.8743937481 LBFGS step = 0.001012181 Function value and RMS = -10089.8743937481 0.0005874208 after 3223 LBFGS steps Proposed step size: 0.0003473684 New energy: -10089.8743940219 LBFGS step = 0.000347368 Function value and RMS = -10089.8743940219 0.0002248138 after 3224 LBFGS steps Proposed step size: 0.0004199027 New energy: -10089.8743942240 LBFGS step = 0.000419903 Function value and RMS = -10089.8743942240 0.0001999769 after 3225 LBFGS steps Proposed step size: 0.0005736017 New energy: -10089.8743943758 LBFGS step = 0.000573602 Function value and RMS = -10089.8743943758 0.0002458045 after 3226 LBFGS steps Proposed step size: 0.0010030601 New energy: -10089.8743946981 LBFGS step = 0.001003060 Function value and RMS = -10089.8743946981 0.0004061823 after 3227 LBFGS steps Proposed step size: 0.0010751239 New energy: -10089.8743948527 LBFGS step = 0.001075124 Function value and RMS = -10089.8743948527 0.0002878837 after 3228 LBFGS steps Proposed step size: 0.0000535314 New energy: -10089.8743950455 LBFGS step = 0.000053531 Function value and RMS = -10089.8743950455 0.0001928649 after 3229 LBFGS steps Proposed step size: 0.0001424753 New energy: -10089.8743953295 LBFGS step = 0.000142475 Function value and RMS = -10089.8743953295 0.0002698733 after 3230 LBFGS steps Proposed step size: 0.0004336066 New energy: -10089.8743954711 LBFGS step = 0.000433607 Function value and RMS = -10089.8743954711 0.0003688621 after 3231 LBFGS steps Proposed step size: 0.0005150934 New energy: -10089.8743957216 LBFGS step = 0.000515093 Function value and RMS = -10089.8743957216 0.0002828359 after 3232 LBFGS steps Proposed step size: 0.0014184617 New energy: -10089.8743959228 LBFGS step = 0.001418462 Function value and RMS = -10089.8743959228 0.0003574094 after 3233 LBFGS steps Proposed step size: 0.0005382509 New energy: -10089.8743961565 LBFGS step = 0.000538251 Function value and RMS = -10089.8743961565 0.0002926857 after 3234 LBFGS steps Proposed step size: 0.0000780886 New energy: -10089.8743962226 LBFGS step = 0.000078089 Function value and RMS = -10089.8743962226 0.0002491699 after 3235 LBFGS steps Proposed step size: 0.0007401220 New energy: -10089.8743965160 LBFGS step = 0.000740122 Function value and RMS = -10089.8743965160 0.0004303479 after 3236 LBFGS steps Proposed step size: 0.0005414391 New energy: -10089.8743967842 LBFGS step = 0.000541439 Function value and RMS = -10089.8743967842 0.0003489928 after 3237 LBFGS steps Proposed step size: 0.0000337328 New energy: -10089.8743968476 LBFGS step = 0.000033733 Function value and RMS = -10089.8743968476 0.0002261417 after 3238 LBFGS steps Proposed step size: 0.0004814538 New energy: -10089.8743970925 LBFGS step = 0.000481454 Function value and RMS = -10089.8743970925 0.0001648855 after 3239 LBFGS steps Proposed step size: 0.0007294013 New energy: -10089.8743973300 LBFGS step = 0.000729401 Function value and RMS = -10089.8743973300 0.0002487647 after 3240 LBFGS steps Proposed step size: 0.0012921756 New energy: -10089.8743975218 LBFGS step = 0.001292176 Function value and RMS = -10089.8743975218 0.0006119131 after 3241 LBFGS steps Proposed step size: 0.0006671790 New energy: -10089.8743977714 LBFGS step = 0.000667179 Function value and RMS = -10089.8743977714 0.0002520093 after 3242 LBFGS steps Proposed step size: 0.0003639838 New energy: -10089.8743979372 LBFGS step = 0.000363984 Function value and RMS = -10089.8743979372 0.0001835766 after 3243 LBFGS steps Proposed step size: 0.0004972151 New energy: -10089.8743981747 LBFGS step = 0.000497215 Function value and RMS = -10089.8743981747 0.0002386967 after 3244 LBFGS steps Proposed step size: 0.0008298019 New energy: -10089.8743983349 LBFGS step = 0.000829802 Function value and RMS = -10089.8743983349 0.0003878210 after 3245 LBFGS steps Proposed step size: 0.0008060249 New energy: -10089.8743986273 LBFGS step = 0.000806025 Function value and RMS = -10089.8743986273 0.0002286500 after 3246 LBFGS steps Proposed step size: 0.0004307934 New energy: -10089.8743988583 LBFGS step = 0.000430793 Function value and RMS = -10089.8743988583 0.0001967519 after 3247 LBFGS steps Proposed step size: 0.0008386975 New energy: -10089.8743990641 LBFGS step = 0.000838698 Function value and RMS = -10089.8743990641 0.0003578811 after 3248 LBFGS steps Proposed step size: 0.0003649564 New energy: -10089.8743992643 LBFGS step = 0.000364956 Function value and RMS = -10089.8743992643 0.0002628935 after 3249 LBFGS steps Proposed step size: 0.0005027745 New energy: -10089.8743994813 LBFGS step = 0.000502775 Function value and RMS = -10089.8743994813 0.0002481261 after 3250 LBFGS steps Proposed step size: 0.0009462444 New energy: -10089.8743997989 LBFGS step = 0.000946244 Function value and RMS = -10089.8743997989 0.0002978022 after 3251 LBFGS steps Proposed step size: 0.0010461340 New energy: -10089.8743998790 LBFGS step = 0.001046134 Function value and RMS = -10089.8743998790 0.0004669133 after 3252 LBFGS steps Proposed step size: 0.0001325041 New energy: -10089.8744000699 LBFGS step = 0.000132504 Function value and RMS = -10089.8744000699 0.0002457371 after 3253 LBFGS steps Proposed step size: 0.0002849564 New energy: -10089.8744002953 LBFGS step = 0.000284956 Function value and RMS = -10089.8744002953 0.0002153305 after 3254 LBFGS steps Proposed step size: 0.0003918939 New energy: -10089.8744004974 LBFGS step = 0.000391894 Function value and RMS = -10089.8744004974 0.0002486348 after 3255 LBFGS steps Proposed step size: 0.0009263948 New energy: -10089.8744007843 LBFGS step = 0.000926395 Function value and RMS = -10089.8744007843 0.0003421247 after 3256 LBFGS steps Proposed step size: 0.0016306656 New energy: -10089.8744009146 LBFGS step = 0.001630666 Function value and RMS = -10089.8744009146 0.0005261563 after 3257 LBFGS steps Proposed step size: 0.0001470788 New energy: -10089.8744012238 LBFGS step = 0.000147079 Function value and RMS = -10089.8744012238 0.0001877623 after 3258 LBFGS steps Proposed step size: 0.0000294208 New energy: -10089.8744013011 LBFGS step = 0.000029421 Function value and RMS = -10089.8744013011 0.0001941494 after 3259 LBFGS steps Proposed step size: 0.0003405915 New energy: -10089.8744014297 LBFGS step = 0.000340592 Function value and RMS = -10089.8744014297 0.0002414447 after 3260 LBFGS steps Proposed step size: 0.0008169005 New energy: -10089.8744016979 LBFGS step = 0.000816900 Function value and RMS = -10089.8744016979 0.0005804070 after 3261 LBFGS steps Proposed step size: 0.0005219760 New energy: -10089.8744019289 LBFGS step = 0.000521976 Function value and RMS = -10089.8744019289 0.0002211593 after 3262 LBFGS steps Proposed step size: 0.0003867128 New energy: -10089.8744020453 LBFGS step = 0.000386713 Function value and RMS = -10089.8744020453 0.0001723871 after 3263 LBFGS steps Proposed step size: 0.0005413567 New energy: -10089.8744022399 LBFGS step = 0.000541357 Function value and RMS = -10089.8744022399 0.0002211362 after 3264 LBFGS steps Proposed step size: 0.0008444274 New energy: -10089.8744023815 LBFGS step = 0.000844427 Function value and RMS = -10089.8744023815 0.0003583576 after 3265 LBFGS steps Proposed step size: 0.0009402530 New energy: -10089.8744027726 LBFGS step = 0.000940253 Function value and RMS = -10089.8744027726 0.0002582444 after 3266 LBFGS steps Proposed step size: 0.0003022786 New energy: -10089.8744028741 LBFGS step = 0.000302279 Function value and RMS = -10089.8744028741 0.0001958221 after 3267 LBFGS steps Proposed step size: 0.0005149638 New energy: -10089.8744030958 LBFGS step = 0.000514964 Function value and RMS = -10089.8744030958 0.0003406760 after 3268 LBFGS steps Proposed step size: 0.0002802657 New energy: -10089.8744032541 LBFGS step = 0.000280266 Function value and RMS = -10089.8744032541 0.0002867549 after 3269 LBFGS steps Proposed step size: 0.0003888214 New energy: -10089.8744034674 LBFGS step = 0.000388821 Function value and RMS = -10089.8744034674 0.0002497679 after 3270 LBFGS steps Proposed step size: 0.0012994178 New energy: -10089.8744036723 LBFGS step = 0.001299418 Function value and RMS = -10089.8744036723 0.0003472013 after 3271 LBFGS steps Proposed step size: 0.0007827748 New energy: -10089.8744038222 LBFGS step = 0.000782775 Function value and RMS = -10089.8744038222 0.0003754572 after 3272 LBFGS steps Proposed step size: 0.0000169337 New energy: -10089.8744039806 LBFGS step = 0.000016934 Function value and RMS = -10089.8744039806 0.0002356879 after 3273 LBFGS steps Proposed step size: 0.0003353503 New energy: -10089.8744042572 LBFGS step = 0.000335350 Function value and RMS = -10089.8744042572 0.0002022260 after 3274 LBFGS steps Proposed step size: 0.0004443135 New energy: -10089.8744044416 LBFGS step = 0.000444314 Function value and RMS = -10089.8744044416 0.0002366661 after 3275 LBFGS steps Proposed step size: 0.0011368320 New energy: -10089.8744046707 LBFGS step = 0.001136832 Function value and RMS = -10089.8744046707 0.0005825707 after 3276 LBFGS steps Proposed step size: 0.0008789211 New energy: -10089.8744049855 LBFGS step = 0.000878921 Function value and RMS = -10089.8744049855 0.0002224301 after 3277 LBFGS steps Proposed step size: 0.0003350933 New energy: -10089.8744051177 LBFGS step = 0.000335093 Function value and RMS = -10089.8744051177 0.0001827532 after 3278 LBFGS steps Proposed step size: 0.0005255339 New energy: -10089.8744053766 LBFGS step = 0.000525534 Function value and RMS = -10089.8744053766 0.0002493298 after 3279 LBFGS steps Proposed step size: 0.0009723751 New energy: -10089.8744054344 LBFGS step = 0.000972375 Function value and RMS = -10089.8744054344 0.0005783985 after 3280 LBFGS steps Proposed step size: 0.0001003003 New energy: -10089.8744056318 LBFGS step = 0.000100300 Function value and RMS = -10089.8744056318 0.0002523102 after 3281 LBFGS steps Proposed step size: 0.0002841195 New energy: -10089.8744058535 LBFGS step = 0.000284119 Function value and RMS = -10089.8744058535 0.0001924494 after 3282 LBFGS steps Proposed step size: 0.0004620283 New energy: -10089.8744060257 LBFGS step = 0.000462028 Function value and RMS = -10089.8744060257 0.0002380761 after 3283 LBFGS steps Proposed step size: 0.0008256097 New energy: -10089.8744063433 LBFGS step = 0.000825610 Function value and RMS = -10089.8744063433 0.0002636091 after 3284 LBFGS steps Proposed step size: 0.0022534455 New energy: -10089.8744058283 LBFGS step = 0.002253445 Function value and RMS = -10089.8744058283 0.0013113522 after 3285 LBFGS steps Proposed step size: 0.0006573548 New energy: -10089.8744068379 LBFGS step = 0.000657355 Function value and RMS = -10089.8744068379 0.0002211288 after 3286 LBFGS steps Proposed step size: 0.0000232621 New energy: -10089.8744068788 LBFGS step = 0.000023262 Function value and RMS = -10089.8744068788 0.0001675400 after 3287 LBFGS steps Proposed step size: 0.0005055519 New energy: -10089.8744071377 LBFGS step = 0.000505552 Function value and RMS = -10089.8744071377 0.0002068410 after 3288 LBFGS steps Proposed step size: 0.0007035496 New energy: -10089.8744073901 LBFGS step = 0.000703550 Function value and RMS = -10089.8744073901 0.0002621731 after 3289 LBFGS steps Proposed step size: 0.0018367661 New energy: -10089.8744073277 LBFGS step = 0.001836766 Function value and RMS = -10089.8744073277 0.0007126055 after 3290 LBFGS steps Proposed step size: 0.0002843508 New energy: -10089.8744076602 LBFGS step = 0.000284351 Function value and RMS = -10089.8744076602 0.0001836526 after 3291 LBFGS steps Proposed step size: 0.0000119666 New energy: -10089.8744078381 LBFGS step = 0.000011967 Function value and RMS = -10089.8744078381 0.0001665353 after 3292 LBFGS steps Proposed step size: 0.0003546894 New energy: -10089.8744080141 LBFGS step = 0.000354689 Function value and RMS = -10089.8744080141 0.0002217285 after 3293 LBFGS steps Proposed step size: 0.0006106830 New energy: -10089.8744081780 LBFGS step = 0.000610683 Function value and RMS = -10089.8744081780 0.0004139040 after 3294 LBFGS steps Proposed step size: 0.0007444073 New energy: -10089.8744083038 LBFGS step = 0.000744407 Function value and RMS = -10089.8744083038 0.0002128980 after 3295 LBFGS steps Proposed step size: 0.0005105328 New energy: -10089.8744085040 LBFGS step = 0.000510533 Function value and RMS = -10089.8744085040 0.0001730243 after 3296 LBFGS steps Proposed step size: 0.0006592297 New energy: -10089.8744086819 LBFGS step = 0.000659230 Function value and RMS = -10089.8744086819 0.0002603444 after 3297 LBFGS steps Proposed step size: 0.0007858391 New energy: -10089.8744088532 LBFGS step = 0.000785839 Function value and RMS = -10089.8744088532 0.0003713373 after 3298 LBFGS steps Proposed step size: 0.0002895134 New energy: -10089.8744090144 LBFGS step = 0.000289513 Function value and RMS = -10089.8744090144 0.0002398756 after 3299 LBFGS steps Proposed step size: 0.0004273598 New energy: -10089.8744093291 LBFGS step = 0.000427360 Function value and RMS = -10089.8744093291 0.0002125095 after 3300 LBFGS steps Proposed step size: 0.0004403658 New energy: -10089.8744093943 LBFGS step = 0.000440366 Function value and RMS = -10089.8744093943 0.0002937353 after 3301 LBFGS steps Proposed step size: 0.0007400456 New energy: -10089.8744097026 LBFGS step = 0.000740046 Function value and RMS = -10089.8744097026 0.0002697843 after 3302 LBFGS steps Proposed step size: 0.0009817696 New energy: -10089.8744099000 LBFGS step = 0.000981770 Function value and RMS = -10089.8744099000 0.0003901602 after 3303 LBFGS steps Proposed step size: 0.0006020270 New energy: -10089.8744100630 LBFGS step = 0.000602027 Function value and RMS = -10089.8744100630 0.0001933746 after 3304 LBFGS steps Proposed step size: 0.0001108409 New energy: -10089.8744102297 LBFGS step = 0.000110841 Function value and RMS = -10089.8744102297 0.0001977234 after 3305 LBFGS steps Proposed step size: 0.0003882100 New energy: -10089.8744104197 LBFGS step = 0.000388210 Function value and RMS = -10089.8744104197 0.0002704887 after 3306 LBFGS steps Proposed step size: 0.0008349087 New energy: -10089.8744104262 LBFGS step = 0.000834909 Function value and RMS = -10089.8744104262 0.0005791256 after 3307 LBFGS steps Proposed step size: 0.0000367297 New energy: -10089.8744106898 LBFGS step = 0.000036730 Function value and RMS = -10089.8744106898 0.0002025433 after 3308 LBFGS steps Proposed step size: 0.0001978849 New energy: -10089.8744107904 LBFGS step = 0.000197885 Function value and RMS = -10089.8744107904 0.0001624013 after 3309 LBFGS steps Proposed step size: 0.0004760100 New energy: -10089.8744110130 LBFGS step = 0.000476010 Function value and RMS = -10089.8744110130 0.0002238384 after 3310 LBFGS steps Proposed step size: 0.0007078016 New energy: -10089.8744112076 LBFGS step = 0.000707802 Function value and RMS = -10089.8744112076 0.0002535650 after 3311 LBFGS steps Proposed step size: 0.0017383792 New energy: -10089.8744110037 LBFGS step = 0.001738379 Function value and RMS = -10089.8744110037 0.0009257731 after 3312 LBFGS steps Proposed step size: 0.0004915467 New energy: -10089.8744115420 LBFGS step = 0.000491547 Function value and RMS = -10089.8744115420 0.0001845024 after 3313 LBFGS steps Proposed step size: 0.0000408378 New energy: -10089.8744116435 LBFGS step = 0.000040838 Function value and RMS = -10089.8744116435 0.0001467351 after 3314 LBFGS steps Proposed step size: 0.0002252331 New energy: -10089.8744117832 LBFGS step = 0.000225233 Function value and RMS = -10089.8744117832 0.0002001871 after 3315 LBFGS steps Proposed step size: 0.0004790748 New energy: -10089.8744119843 LBFGS step = 0.000479075 Function value and RMS = -10089.8744119843 0.0002422523 after 3316 LBFGS steps Proposed step size: 0.0014168713 New energy: -10089.8744120393 LBFGS step = 0.001416871 Function value and RMS = -10089.8744120393 0.0006196100 after 3317 LBFGS steps Proposed step size: 0.0001417002 New energy: -10089.8744122479 LBFGS step = 0.000141700 Function value and RMS = -10089.8744122479 0.0001646286 after 3318 LBFGS steps Proposed step size: 0.0000745995 New energy: -10089.8744123401 LBFGS step = 0.000074599 Function value and RMS = -10089.8744123401 0.0001525019 after 3319 LBFGS steps Proposed step size: 0.0003831528 New energy: -10089.8744124696 LBFGS step = 0.000383153 Function value and RMS = -10089.8744124696 0.0002092443 after 3320 LBFGS steps Proposed step size: 0.0006913073 New energy: -10089.8744126605 LBFGS step = 0.000691307 Function value and RMS = -10089.8744126605 0.0004334787 after 3321 LBFGS steps Proposed step size: 0.0005018059 New energy: -10089.8744128682 LBFGS step = 0.000501806 Function value and RMS = -10089.8744128682 0.0002221446 after 3322 LBFGS steps Proposed step size: 0.0004154664 New energy: -10089.8744129548 LBFGS step = 0.000415466 Function value and RMS = -10089.8744129548 0.0001709943 after 3323 LBFGS steps Proposed step size: 0.0004396722 New energy: -10089.8744131159 LBFGS step = 0.000439672 Function value and RMS = -10089.8744131159 0.0002178788 after 3324 LBFGS steps Proposed step size: 0.0007634910 New energy: -10089.8744132472 LBFGS step = 0.000763491 Function value and RMS = -10089.8744132472 0.0003947836 after 3325 LBFGS steps Proposed step size: 0.0004407395 New energy: -10089.8744134884 LBFGS step = 0.000440740 Function value and RMS = -10089.8744134884 0.0002301443 after 3326 LBFGS steps Proposed step size: 0.0003713153 New energy: -10089.8744136682 LBFGS step = 0.000371315 Function value and RMS = -10089.8744136682 0.0001797615 after 3327 LBFGS steps Proposed step size: 0.0003866843 New energy: -10089.8744137771 LBFGS step = 0.000386684 Function value and RMS = -10089.8744137771 0.0002245995 after 3328 LBFGS steps Proposed step size: 0.0007071506 New energy: -10089.8744138889 LBFGS step = 0.000707151 Function value and RMS = -10089.8744138889 0.0003893234 after 3329 LBFGS steps Proposed step size: 0.0003144284 New energy: -10089.8744140873 LBFGS step = 0.000314428 Function value and RMS = -10089.8744140873 0.0002147448 after 3330 LBFGS steps Proposed step size: 0.0003805557 New energy: -10089.8744142205 LBFGS step = 0.000380556 Function value and RMS = -10089.8744142205 0.0001812015 after 3331 LBFGS steps Proposed step size: 0.0003657595 New energy: -10089.8744144049 LBFGS step = 0.000365760 Function value and RMS = -10089.8744144049 0.0002110207 after 3332 LBFGS steps Proposed step size: 0.0008308630 New energy: -10089.8744145231 LBFGS step = 0.000830863 Function value and RMS = -10089.8744145231 0.0004086463 after 3333 LBFGS steps Proposed step size: 0.0003577151 New energy: -10089.8744147057 LBFGS step = 0.000357715 Function value and RMS = -10089.8744147057 0.0002113736 after 3334 LBFGS steps Proposed step size: 0.0002370045 New energy: -10089.8744148230 LBFGS step = 0.000237005 Function value and RMS = -10089.8744148230 0.0001802707 after 3335 LBFGS steps Proposed step size: 0.0003665236 New energy: -10089.8744149022 LBFGS step = 0.000366524 Function value and RMS = -10089.8744149022 0.0002204532 after 3336 LBFGS steps Proposed step size: 0.0006673466 New energy: -10089.8744151378 LBFGS step = 0.000667347 Function value and RMS = -10089.8744151378 0.0004233365 after 3337 LBFGS steps Proposed step size: 0.0004099738 New energy: -10089.8744152933 LBFGS step = 0.000409974 Function value and RMS = -10089.8744152933 0.0002287910 after 3338 LBFGS steps Proposed step size: 0.0003992963 New energy: -10089.8744154321 LBFGS step = 0.000399296 Function value and RMS = -10089.8744154321 0.0001728240 after 3339 LBFGS steps Proposed step size: 0.0003835682 New energy: -10089.8744155075 LBFGS step = 0.000383568 Function value and RMS = -10089.8744155075 0.0002086440 after 3340 LBFGS steps Proposed step size: 0.0006855407 New energy: -10089.8744157348 LBFGS step = 0.000685541 Function value and RMS = -10089.8744157348 0.0004010975 after 3341 LBFGS steps Proposed step size: 0.0004922469 New energy: -10089.8744158037 LBFGS step = 0.000492247 Function value and RMS = -10089.8744158037 0.0002224471 after 3342 LBFGS steps Proposed step size: 0.0002777863 New energy: -10089.8744160347 LBFGS step = 0.000277786 Function value and RMS = -10089.8744160347 0.0001751341 after 3343 LBFGS steps Proposed step size: 0.0003771536 New energy: -10089.8744162135 LBFGS step = 0.000377154 Function value and RMS = -10089.8744162135 0.0002252624 after 3344 LBFGS steps Proposed step size: 0.0006502573 New energy: -10089.8744162805 LBFGS step = 0.000650257 Function value and RMS = -10089.8744162805 0.0004119375 after 3345 LBFGS steps Proposed step size: 0.0002707045 New energy: -10089.8744164649 LBFGS step = 0.000270705 Function value and RMS = -10089.8744164649 0.0002309857 after 3346 LBFGS steps Proposed step size: 0.0004889167 New energy: -10089.8744167630 LBFGS step = 0.000488917 Function value and RMS = -10089.8744167630 0.0001893494 after 3347 LBFGS steps Proposed step size: 0.0004332129 New energy: -10089.8744167546 LBFGS step = 0.000433213 Function value and RMS = -10089.8744167546 0.0002186542 after 3348 LBFGS steps Proposed step size: 0.0010682920 New energy: -10089.8744169110 LBFGS step = 0.001068292 Function value and RMS = -10089.8744169110 0.0004812433 after 3349 LBFGS steps Proposed step size: 0.0004367992 New energy: -10089.8744171653 LBFGS step = 0.000436799 Function value and RMS = -10089.8744171653 0.0002140055 after 3350 LBFGS steps Proposed step size: 0.0001552876 New energy: -10089.8744173180 LBFGS step = 0.000155288 Function value and RMS = -10089.8744173180 0.0001753327 after 3351 LBFGS steps Proposed step size: 0.0003216833 New energy: -10089.8744174261 LBFGS step = 0.000321683 Function value and RMS = -10089.8744174261 0.0001982775 after 3352 LBFGS steps Proposed step size: 0.0006636377 New energy: -10089.8744175676 LBFGS step = 0.000663638 Function value and RMS = -10089.8744175676 0.0004159783 after 3353 LBFGS steps Proposed step size: 0.0003738593 New energy: -10089.8744178042 LBFGS step = 0.000373859 Function value and RMS = -10089.8744178042 0.0002201199 after 3354 LBFGS steps Proposed step size: 0.0004898297 New energy: -10089.8744179923 LBFGS step = 0.000489830 Function value and RMS = -10089.8744179923 0.0001797397 after 3355 LBFGS steps Proposed step size: 0.0004953072 New energy: -10089.8744180491 LBFGS step = 0.000495307 Function value and RMS = -10089.8744180491 0.0002109241 after 3356 LBFGS steps Proposed step size: 0.0009385950 New energy: -10089.8744182270 LBFGS step = 0.000938595 Function value and RMS = -10089.8744182270 0.0004777795 after 3357 LBFGS steps Proposed step size: 0.0003773484 New energy: -10089.8744184654 LBFGS step = 0.000377348 Function value and RMS = -10089.8744184654 0.0002005924 after 3358 LBFGS steps Proposed step size: 0.0001257409 New energy: -10089.8744185325 LBFGS step = 0.000125741 Function value and RMS = -10089.8744185325 0.0001584558 after 3359 LBFGS steps Proposed step size: 0.0002535667 New energy: -10089.8744186247 LBFGS step = 0.000253567 Function value and RMS = -10089.8744186247 0.0001843624 after 3360 LBFGS steps Proposed step size: 0.0005448257 New energy: -10089.8744187765 LBFGS step = 0.000544826 Function value and RMS = -10089.8744187765 0.0003574125 after 3361 LBFGS steps Proposed step size: 0.0004681639 New energy: -10089.8744189460 LBFGS step = 0.000468164 Function value and RMS = -10089.8744189460 0.0001985405 after 3362 LBFGS steps Proposed step size: 0.0004288125 New energy: -10089.8744190969 LBFGS step = 0.000428813 Function value and RMS = -10089.8744190969 0.0001572030 after 3363 LBFGS steps Proposed step size: 0.0005028533 New energy: -10089.8744192244 LBFGS step = 0.000502853 Function value and RMS = -10089.8744192244 0.0002374747 after 3364 LBFGS steps Proposed step size: 0.0004887620 New energy: -10089.8744193139 LBFGS step = 0.000488762 Function value and RMS = -10089.8744193139 0.0002362465 after 3365 LBFGS steps Proposed step size: 0.0001967664 New energy: -10089.8744193744 LBFGS step = 0.000196766 Function value and RMS = -10089.8744193744 0.0001729904 after 3366 LBFGS steps Proposed step size: 0.0004975340 New energy: -10089.8744196435 LBFGS step = 0.000497534 Function value and RMS = -10089.8744196435 0.0002357841 after 3367 LBFGS steps Proposed step size: 0.0003967399 New energy: -10089.8744197115 LBFGS step = 0.000396740 Function value and RMS = -10089.8744197115 0.0003221644 after 3368 LBFGS steps Proposed step size: 0.0000746982 New energy: -10089.8744197628 LBFGS step = 0.000074698 Function value and RMS = -10089.8744197628 0.0001942084 after 3369 LBFGS steps Proposed step size: 0.0004287173 New energy: -10089.8744199192 LBFGS step = 0.000428717 Function value and RMS = -10089.8744199192 0.0001583891 after 3370 LBFGS steps Proposed step size: 0.0003659585 New energy: -10089.8744200245 LBFGS step = 0.000365959 Function value and RMS = -10089.8744200245 0.0001767841 after 3371 LBFGS steps Proposed step size: 0.0008164342 New energy: -10089.8744202917 LBFGS step = 0.000816434 Function value and RMS = -10089.8744202917 0.0003020783 after 3372 LBFGS steps Proposed step size: 0.0012211318 New energy: -10089.8744204082 LBFGS step = 0.001221132 Function value and RMS = -10089.8744204082 0.0003965905 after 3373 LBFGS steps Proposed step size: 0.0003423193 New energy: -10089.8744205572 LBFGS step = 0.000342319 Function value and RMS = -10089.8744205572 0.0001373593 after 3374 LBFGS steps Proposed step size: 0.0000783476 New energy: -10089.8744204752 LBFGS step = 0.000078348 Function value and RMS = -10089.8744204752 0.0001340148 after 3375 LBFGS steps Proposed step size: 0.0001630355 New energy: -10089.8744206904 LBFGS step = 0.000163036 Function value and RMS = -10089.8744206904 0.0001838127 after 3376 LBFGS steps Proposed step size: 0.0005508310 New energy: -10089.8744206736 LBFGS step = 0.000550831 Function value and RMS = -10089.8744206736 0.0004090570 after 3377 LBFGS steps Proposed step size: 0.0004088395 New energy: -10089.8744208496 LBFGS step = 0.000408840 Function value and RMS = -10089.8744208496 0.0001821031 after 3378 LBFGS steps Proposed step size: 0.0004157210 New energy: -10089.8744209968 LBFGS step = 0.000415721 Function value and RMS = -10089.8744209968 0.0001465706 after 3379 LBFGS steps Proposed step size: 0.0004979635 New energy: -10089.8744211616 LBFGS step = 0.000497963 Function value and RMS = -10089.8744211616 0.0001835748 after 3380 LBFGS steps Proposed step size: 0.0006678831 New energy: -10089.8744211812 LBFGS step = 0.000667883 Function value and RMS = -10089.8744211812 0.0002560633 after 3381 LBFGS steps Proposed step size: 0.0010575466 New energy: -10089.8744213376 LBFGS step = 0.001057547 Function value and RMS = -10089.8744213376 0.0003785292 after 3382 LBFGS steps Proposed step size: 0.0000767259 New energy: -10089.8744215053 LBFGS step = 0.000076726 Function value and RMS = -10089.8744215053 0.0001744416 after 3383 LBFGS steps Proposed step size: 0.0001098206 New energy: -10089.8744216505 LBFGS step = 0.000109821 Function value and RMS = -10089.8744216505 0.0001747643 after 3384 LBFGS steps Proposed step size: 0.0001603342 New energy: -10089.8744217465 LBFGS step = 0.000160334 Function value and RMS = -10089.8744217465 0.0002074953 after 3385 LBFGS steps Proposed step size: 0.0007864098 New energy: -10089.8744218824 LBFGS step = 0.000786410 Function value and RMS = -10089.8744218824 0.0004033828 after 3386 LBFGS steps Proposed step size: 0.0007484402 New energy: -10089.8744220911 LBFGS step = 0.000748440 Function value and RMS = -10089.8744220911 0.0002013202 after 3387 LBFGS steps Proposed step size: 0.0003679261 New energy: -10089.8744221330 LBFGS step = 0.000367926 Function value and RMS = -10089.8744221330 0.0001537567 after 3388 LBFGS steps Proposed step size: 0.0006644130 New energy: -10089.8744223211 LBFGS step = 0.000664413 Function value and RMS = -10089.8744223211 0.0001929431 after 3389 LBFGS steps Proposed step size: 0.0006038597 New energy: -10089.8744224319 LBFGS step = 0.000603860 Function value and RMS = -10089.8744224319 0.0003140451 after 3390 LBFGS steps Proposed step size: 0.0003845837 New energy: -10089.8744225604 LBFGS step = 0.000384584 Function value and RMS = -10089.8744225604 0.0002173593 after 3391 LBFGS steps Proposed step size: 0.0003317999 New energy: -10089.8744226834 LBFGS step = 0.000331800 Function value and RMS = -10089.8744226834 0.0001664861 after 3392 LBFGS steps Proposed step size: 0.0003254040 New energy: -10089.8744227914 LBFGS step = 0.000325404 Function value and RMS = -10089.8744227914 0.0002664480 after 3393 LBFGS steps Proposed step size: 0.0002769975 New energy: -10089.8744230513 LBFGS step = 0.000276998 Function value and RMS = -10089.8744230513 0.0002162885 after 3394 LBFGS steps Proposed step size: 0.0006254619 New energy: -10089.8744230866 LBFGS step = 0.000625462 Function value and RMS = -10089.8744230866 0.0002005947 after 3395 LBFGS steps Proposed step size: 0.0009508769 New energy: -10089.8744232077 LBFGS step = 0.000950877 Function value and RMS = -10089.8744232077 0.0004068305 after 3396 LBFGS steps Proposed step size: 0.0002694720 New energy: -10089.8744233772 LBFGS step = 0.000269472 Function value and RMS = -10089.8744233772 0.0001851818 after 3397 LBFGS steps Proposed step size: 0.0002312535 New energy: -10089.8744234191 LBFGS step = 0.000231254 Function value and RMS = -10089.8744234191 0.0001699895 after 3398 LBFGS steps Proposed step size: 0.0003867927 New energy: -10089.8744235309 LBFGS step = 0.000386793 Function value and RMS = -10089.8744235309 0.0002129525 after 3399 LBFGS steps Proposed step size: 0.0005529804 New energy: -10089.8744237460 LBFGS step = 0.000552980 Function value and RMS = -10089.8744237460 0.0002629701 after 3400 LBFGS steps Proposed step size: 0.0014427989 New energy: -10089.8744237246 LBFGS step = 0.001442799 Function value and RMS = -10089.8744237246 0.0006337063 after 3401 LBFGS steps Proposed step size: 0.0003257224 New energy: -10089.8744240431 LBFGS step = 0.000325722 Function value and RMS = -10089.8744240431 0.0001770455 after 3402 LBFGS steps Proposed step size: 0.0000168695 New energy: -10089.8744241251 LBFGS step = 0.000016870 Function value and RMS = -10089.8744241251 0.0001540360 after 3403 LBFGS steps Proposed step size: 0.0003525585 New energy: -10089.8744242992 LBFGS step = 0.000352559 Function value and RMS = -10089.8744242992 0.0002103163 after 3404 LBFGS steps Proposed step size: 0.0006270729 New energy: -10089.8744244715 LBFGS step = 0.000627073 Function value and RMS = -10089.8744244715 0.0003023705 after 3405 LBFGS steps Proposed step size: 0.0013725714 New energy: -10089.8744246690 LBFGS step = 0.001372571 Function value and RMS = -10089.8744246690 0.0002722667 after 3406 LBFGS steps Proposed step size: 0.0003467705 New energy: -10089.8744247928 LBFGS step = 0.000346771 Function value and RMS = -10089.8744247928 0.0001694105 after 3407 LBFGS steps Proposed step size: 0.0004323717 New energy: -10089.8744249977 LBFGS step = 0.000432372 Function value and RMS = -10089.8744249977 0.0002206314 after 3408 LBFGS steps Proposed step size: 0.0003925541 New energy: -10089.8744250732 LBFGS step = 0.000392554 Function value and RMS = -10089.8744250732 0.0002711950 after 3409 LBFGS steps Proposed step size: 0.0005799583 New energy: -10089.8744253246 LBFGS step = 0.000579958 Function value and RMS = -10089.8744253246 0.0002188633 after 3410 LBFGS steps Proposed step size: 0.0008454403 New energy: -10089.8744254867 LBFGS step = 0.000845440 Function value and RMS = -10089.8744254867 0.0004217685 after 3411 LBFGS steps Proposed step size: 0.0005415949 New energy: -10089.8744256897 LBFGS step = 0.000541595 Function value and RMS = -10089.8744256897 0.0002121211 after 3412 LBFGS steps Proposed step size: 0.0001869541 New energy: -10089.8744257754 LBFGS step = 0.000186954 Function value and RMS = -10089.8744257754 0.0002052392 after 3413 LBFGS steps Proposed step size: 0.0007520874 New energy: -10089.8744260445 LBFGS step = 0.000752087 Function value and RMS = -10089.8744260445 0.0003090718 after 3414 LBFGS steps Proposed step size: 0.0011550878 New energy: -10089.8744261498 LBFGS step = 0.001155088 Function value and RMS = -10089.8744261498 0.0005199149 after 3415 LBFGS steps Proposed step size: 0.0000234876 New energy: -10089.8744264664 LBFGS step = 0.000023488 Function value and RMS = -10089.8744264664 0.0002158070 after 3416 LBFGS steps Proposed step size: 0.0003202430 New energy: -10089.8744265558 LBFGS step = 0.000320243 Function value and RMS = -10089.8744265558 0.0001767879 after 3417 LBFGS steps Proposed step size: 0.0005380013 New energy: -10089.8744266545 LBFGS step = 0.000538001 Function value and RMS = -10089.8744266545 0.0002127942 after 3418 LBFGS steps Proposed step size: 0.0009190461 New energy: -10089.8744269917 LBFGS step = 0.000919046 Function value and RMS = -10089.8744269917 0.0002869621 after 3419 LBFGS steps Proposed step size: 0.0016709716 New energy: -10089.8744270131 LBFGS step = 0.001670972 Function value and RMS = -10089.8744270131 0.0005222761 after 3420 LBFGS steps Proposed step size: 0.0003368603 New energy: -10089.8744272310 LBFGS step = 0.000336860 Function value and RMS = -10089.8744272310 0.0001667321 after 3421 LBFGS steps Proposed step size: 0.0000576872 New energy: -10089.8744273540 LBFGS step = 0.000057687 Function value and RMS = -10089.8744273540 0.0001650053 after 3422 LBFGS steps Proposed step size: 0.0002850271 New energy: -10089.8744275719 LBFGS step = 0.000285027 Function value and RMS = -10089.8744275719 0.0002216750 after 3423 LBFGS steps Proposed step size: 0.0008284882 New energy: -10089.8744276930 LBFGS step = 0.000828488 Function value and RMS = -10089.8744276930 0.0004996187 after 3424 LBFGS steps Proposed step size: 0.0005670886 New energy: -10089.8744278392 LBFGS step = 0.000567089 Function value and RMS = -10089.8744278392 0.0002130574 after 3425 LBFGS steps Proposed step size: 0.0005555159 New energy: -10089.8744280282 LBFGS step = 0.000555516 Function value and RMS = -10089.8744280282 0.0001624508 after 3426 LBFGS steps Proposed step size: 0.0006491901 New energy: -10089.8744281409 LBFGS step = 0.000649190 Function value and RMS = -10089.8744281409 0.0002041496 after 3427 LBFGS steps Proposed step size: 0.0008980593 New energy: -10089.8744283263 LBFGS step = 0.000898059 Function value and RMS = -10089.8744283263 0.0002916172 after 3428 LBFGS steps Proposed step size: 0.0013568269 New energy: -10089.8744285116 LBFGS step = 0.001356827 Function value and RMS = -10089.8744285116 0.0003647207 after 3429 LBFGS steps Proposed step size: 0.0000324331 New energy: -10089.8744285721 LBFGS step = 0.000032433 Function value and RMS = -10089.8744285721 0.0001824236 after 3430 LBFGS steps Proposed step size: 0.0000771069 New energy: -10089.8744287305 LBFGS step = 0.000077107 Function value and RMS = -10089.8744287305 0.0001920501 after 3431 LBFGS steps Proposed step size: 0.0002610953 New energy: -10089.8744289074 LBFGS step = 0.000261095 Function value and RMS = -10089.8744289074 0.0002277774 after 3432 LBFGS steps Proposed step size: 0.0011146954 New energy: -10089.8744290480 LBFGS step = 0.001114695 Function value and RMS = -10089.8744290480 0.0004071241 after 3433 LBFGS steps Proposed step size: 0.0005749826 New energy: -10089.8744292185 LBFGS step = 0.000574983 Function value and RMS = -10089.8744292185 0.0001891105 after 3434 LBFGS steps Proposed step size: 0.0005573925 New energy: -10089.8744294047 LBFGS step = 0.000557393 Function value and RMS = -10089.8744294047 0.0001940106 after 3435 LBFGS steps Proposed step size: 0.0007296069 New energy: -10089.8744295603 LBFGS step = 0.000729607 Function value and RMS = -10089.8744295603 0.0002365549 after 3436 LBFGS steps Proposed step size: 0.0011729728 New energy: -10089.8744297586 LBFGS step = 0.001172973 Function value and RMS = -10089.8744297586 0.0004972299 after 3437 LBFGS steps Proposed step size: 0.0004742980 New energy: -10089.8744299216 LBFGS step = 0.000474298 Function value and RMS = -10089.8744299216 0.0002250070 after 3438 LBFGS steps Proposed step size: 0.0001002106 New energy: -10089.8744300865 LBFGS step = 0.000100211 Function value and RMS = -10089.8744300865 0.0001762426 after 3439 LBFGS steps Proposed step size: 0.0002501615 New energy: -10089.8744301796 LBFGS step = 0.000250162 Function value and RMS = -10089.8744301796 0.0002200532 after 3440 LBFGS steps Proposed step size: 0.0007419334 New energy: -10089.8744304376 LBFGS step = 0.000741933 Function value and RMS = -10089.8744304376 0.0003282851 after 3441 LBFGS steps Proposed step size: 0.0010532871 New energy: -10089.8744306341 LBFGS step = 0.001053287 Function value and RMS = -10089.8744306341 0.0002446938 after 3442 LBFGS steps Proposed step size: 0.0005962311 New energy: -10089.8744307617 LBFGS step = 0.000596231 Function value and RMS = -10089.8744307617 0.0001777552 after 3443 LBFGS steps Proposed step size: 0.0009376402 New energy: -10089.8744308781 LBFGS step = 0.000937640 Function value and RMS = -10089.8744308781 0.0002731875 after 3444 LBFGS steps Proposed step size: 0.0004769500 New energy: -10089.8744310057 LBFGS step = 0.000476950 Function value and RMS = -10089.8744310057 0.0002700911 after 3445 LBFGS steps Proposed step size: 0.0004374043 New energy: -10089.8744312320 LBFGS step = 0.000437404 Function value and RMS = -10089.8744312320 0.0002415542 after 3446 LBFGS steps Proposed step size: 0.0010959325 New energy: -10089.8744314658 LBFGS step = 0.001095932 Function value and RMS = -10089.8744314658 0.0004181194 after 3447 LBFGS steps Proposed step size: 0.0005948780 New energy: -10089.8744316017 LBFGS step = 0.000594878 Function value and RMS = -10089.8744316017 0.0002627737 after 3448 LBFGS steps Proposed step size: 0.0000102005 New energy: -10089.8744317973 LBFGS step = 0.000010201 Function value and RMS = -10089.8744317973 0.0001987971 after 3449 LBFGS steps Proposed step size: 0.0005520399 New energy: -10089.8744319994 LBFGS step = 0.000552040 Function value and RMS = -10089.8744319994 0.0002055929 after 3450 LBFGS steps Proposed step size: 0.0009965868 New energy: -10089.8744320907 LBFGS step = 0.000996587 Function value and RMS = -10089.8744320907 0.0003975550 after 3451 LBFGS steps Proposed step size: 0.0003370898 New energy: -10089.8744322388 LBFGS step = 0.000337090 Function value and RMS = -10089.8744322388 0.0002312349 after 3452 LBFGS steps Proposed step size: 0.0008768148 New energy: -10089.8744324194 LBFGS step = 0.000876815 Function value and RMS = -10089.8744324194 0.0001895414 after 3453 LBFGS steps Proposed step size: 0.0005257313 New energy: -10089.8744326038 LBFGS step = 0.000525731 Function value and RMS = -10089.8744326038 0.0002156349 after 3454 LBFGS steps Proposed step size: 0.0012274281 New energy: -10089.8744327333 LBFGS step = 0.001227428 Function value and RMS = -10089.8744327333 0.0004885475 after 3455 LBFGS steps Proposed step size: 0.0006639262 New energy: -10089.8744330471 LBFGS step = 0.000663926 Function value and RMS = -10089.8744330471 0.0002037441 after 3456 LBFGS steps Proposed step size: 0.0001133753 New energy: -10089.8744331393 LBFGS step = 0.000113375 Function value and RMS = -10089.8744331393 0.0001704606 after 3457 LBFGS steps Proposed step size: 0.0004482810 New energy: -10089.8744333172 LBFGS step = 0.000448281 Function value and RMS = -10089.8744333172 0.0002331486 after 3458 LBFGS steps Proposed step size: 0.0008889022 New energy: -10089.8744333806 LBFGS step = 0.000888902 Function value and RMS = -10089.8744333806 0.0005677250 after 3459 LBFGS steps Proposed step size: 0.0002403999 New energy: -10089.8744336339 LBFGS step = 0.000240400 Function value and RMS = -10089.8744336339 0.0002276897 after 3460 LBFGS steps Proposed step size: 0.0004699861 New energy: -10089.8744337847 LBFGS step = 0.000469986 Function value and RMS = -10089.8744337847 0.0001551283 after 3461 LBFGS steps Proposed step size: 0.0006468870 New energy: -10089.8744338090 LBFGS step = 0.000646887 Function value and RMS = -10089.8744338090 0.0001965559 after 3462 LBFGS steps Proposed step size: 0.0007173610 New energy: -10089.8744340437 LBFGS step = 0.000717361 Function value and RMS = -10089.8744340437 0.0002047337 after 3463 LBFGS steps Proposed step size: 0.0017473659 New energy: -10089.8744338350 LBFGS step = 0.001747366 Function value and RMS = -10089.8744338350 0.0009464877 after 3464 LBFGS steps Proposed step size: 0.0003862336 New energy: -10089.8744343240 LBFGS step = 0.000386234 Function value and RMS = -10089.8744343240 0.0001856553 after 3465 LBFGS steps Proposed step size: 0.0000855896 New energy: -10089.8744344506 LBFGS step = 0.000085590 Function value and RMS = -10089.8744344506 0.0001325685 after 3466 LBFGS steps Proposed step size: 0.0002783777 New energy: -10089.8744345726 LBFGS step = 0.000278378 Function value and RMS = -10089.8744345726 0.0001707831 after 3467 LBFGS steps Proposed step size: 0.0005868543 New energy: -10089.8744347105 LBFGS step = 0.000586854 Function value and RMS = -10089.8744347105 0.0002492179 after 3468 LBFGS steps Proposed step size: 0.0014261253 New energy: -10089.8744348651 LBFGS step = 0.001426125 Function value and RMS = -10089.8744348651 0.0003152079 after 3469 LBFGS steps Proposed step size: 0.0002529425 New energy: -10089.8744351380 LBFGS step = 0.000252943 Function value and RMS = -10089.8744351380 0.0001717390 after 3470 LBFGS steps Proposed step size: 0.0003731686 New energy: -10089.8744352236 LBFGS step = 0.000373169 Function value and RMS = -10089.8744352236 0.0002027382 after 3471 LBFGS steps Proposed step size: 0.0004665127 New energy: -10089.8744353969 LBFGS step = 0.000466513 Function value and RMS = -10089.8744353969 0.0002561487 after 3472 LBFGS steps Proposed step size: 0.0010707834 New energy: -10089.8744355412 LBFGS step = 0.001070783 Function value and RMS = -10089.8744355412 0.0004266937 after 3473 LBFGS steps Proposed step size: 0.0002583480 New energy: -10089.8744357573 LBFGS step = 0.000258348 Function value and RMS = -10089.8744357573 0.0001866848 after 3474 LBFGS steps Proposed step size: 0.0002357777 New energy: -10089.8744359119 LBFGS step = 0.000235778 Function value and RMS = -10089.8744359119 0.0001908247 after 3475 LBFGS steps Proposed step size: 0.0004865271 New energy: -10089.8744360432 LBFGS step = 0.000486527 Function value and RMS = -10089.8744360432 0.0002356786 after 3476 LBFGS steps Proposed step size: 0.0012350194 New energy: -10089.8744361214 LBFGS step = 0.001235019 Function value and RMS = -10089.8744361214 0.0005582034 after 3477 LBFGS steps Proposed step size: 0.0004757735 New energy: -10089.8744363263 LBFGS step = 0.000475774 Function value and RMS = -10089.8744363263 0.0002187966 after 3478 LBFGS steps Proposed step size: 0.0003559863 New energy: -10089.8744365294 LBFGS step = 0.000355986 Function value and RMS = -10089.8744365294 0.0001652142 after 3479 LBFGS steps Proposed step size: 0.0004948560 New energy: -10089.8744366122 LBFGS step = 0.000494856 Function value and RMS = -10089.8744366122 0.0002086504 after 3480 LBFGS steps Proposed step size: 0.0007666645 New energy: -10089.8744369140 LBFGS step = 0.000766664 Function value and RMS = -10089.8744369140 0.0002509202 after 3481 LBFGS steps Proposed step size: 0.0019487105 New energy: -10089.8744367603 LBFGS step = 0.001948710 Function value and RMS = -10089.8744367603 0.0008285161 after 3482 LBFGS steps Proposed step size: 0.0002896481 New energy: -10089.8744372297 LBFGS step = 0.000289648 Function value and RMS = -10089.8744372297 0.0002013055 after 3483 LBFGS steps Proposed step size: 0.0000160284 New energy: -10089.8744372986 LBFGS step = 0.000016028 Function value and RMS = -10089.8744372986 0.0001625736 after 3484 LBFGS steps Proposed step size: 0.0004384896 New energy: -10089.8744375343 LBFGS step = 0.000438490 Function value and RMS = -10089.8744375343 0.0002214038 after 3485 LBFGS steps Proposed step size: 0.0008103356 New energy: -10089.8744377140 LBFGS step = 0.000810336 Function value and RMS = -10089.8744377140 0.0002609949 after 3486 LBFGS steps Proposed step size: 0.0022419642 New energy: -10089.8744376944 LBFGS step = 0.002241964 Function value and RMS = -10089.8744376944 0.0008000820 after 3487 LBFGS steps Proposed step size: 0.0003351563 New energy: -10089.8744381424 LBFGS step = 0.000335156 Function value and RMS = -10089.8744381424 0.0001878867 after 3488 LBFGS steps Proposed step size: 0.0000605157 New energy: -10089.8744381983 LBFGS step = 0.000060516 Function value and RMS = -10089.8744381983 0.0001569106 after 3489 LBFGS steps Proposed step size: 0.0005002090 New energy: -10089.8744383724 LBFGS step = 0.000500209 Function value and RMS = -10089.8744383724 0.0002177339 after 3490 LBFGS steps Proposed step size: 0.0007478838 New energy: -10089.8744385745 LBFGS step = 0.000747884 Function value and RMS = -10089.8744385745 0.0003745805 after 3491 LBFGS steps Proposed step size: 0.0009409260 New energy: -10089.8744387655 LBFGS step = 0.000940926 Function value and RMS = -10089.8744387655 0.0002334237 after 3492 LBFGS steps Proposed step size: 0.0005645002 New energy: -10089.8744389117 LBFGS step = 0.000564500 Function value and RMS = -10089.8744389117 0.0001775984 after 3493 LBFGS steps Proposed step size: 0.0006930878 New energy: -10089.8744391184 LBFGS step = 0.000693088 Function value and RMS = -10089.8744391184 0.0003039737 after 3494 LBFGS steps Proposed step size: 0.0005198831 New energy: -10089.8744393000 LBFGS step = 0.000519883 Function value and RMS = -10089.8744393000 0.0002920817 after 3495 LBFGS steps Proposed step size: 0.0003410752 New energy: -10089.8744394546 LBFGS step = 0.000341075 Function value and RMS = -10089.8744394546 0.0002400041 after 3496 LBFGS steps Proposed step size: 0.0010769962 New energy: -10089.8744397173 LBFGS step = 0.001076996 Function value and RMS = -10089.8744397173 0.0003854715 after 3497 LBFGS steps Proposed step size: 0.0007432384 New energy: -10089.8744398840 LBFGS step = 0.000743238 Function value and RMS = -10089.8744398840 0.0003281648 after 3498 LBFGS steps Proposed step size: 0.0000621782 New energy: -10089.8744400106 LBFGS step = 0.000062178 Function value and RMS = -10089.8744400106 0.0002252694 after 3499 LBFGS steps Proposed step size: 0.0006576424 New energy: -10089.8744402928 LBFGS step = 0.000657642 Function value and RMS = -10089.8744402928 0.0001937976 after 3500 LBFGS steps Proposed step size: 0.0005855940 New energy: -10089.8744404018 LBFGS step = 0.000585594 Function value and RMS = -10089.8744404018 0.0002727068 after 3501 LBFGS steps Proposed step size: 0.0011234624 New energy: -10089.8744406728 LBFGS step = 0.001123462 Function value and RMS = -10089.8744406728 0.0002407561 after 3502 LBFGS steps Proposed step size: 0.0011722469 New energy: -10089.8744408879 LBFGS step = 0.001172247 Function value and RMS = -10089.8744408879 0.0003873890 after 3503 LBFGS steps Proposed step size: 0.0011010510 New energy: -10089.8744412633 LBFGS step = 0.001101051 Function value and RMS = -10089.8744412633 0.0002399010 after 3504 LBFGS steps Proposed step size: 0.0001769329 New energy: -10089.8744414337 LBFGS step = 0.000176933 Function value and RMS = -10089.8744414337 0.0002038839 after 3505 LBFGS steps Proposed step size: 0.0003501803 New energy: -10089.8744416842 LBFGS step = 0.000350180 Function value and RMS = -10089.8744416842 0.0002744432 after 3506 LBFGS steps Proposed step size: 0.0010183310 New energy: -10089.8744417783 LBFGS step = 0.001018331 Function value and RMS = -10089.8744417783 0.0003821407 after 3507 LBFGS steps Proposed step size: 0.0002726825 New energy: -10089.8744419729 LBFGS step = 0.000272682 Function value and RMS = -10089.8744419729 0.0002023332 after 3508 LBFGS steps Proposed step size: 0.0007054281 New energy: -10089.8744421583 LBFGS step = 0.000705428 Function value and RMS = -10089.8744421583 0.0001858424 after 3509 LBFGS steps Proposed step size: 0.0006583585 New energy: -10089.8744422719 LBFGS step = 0.000658358 Function value and RMS = -10089.8744422719 0.0002408125 after 3510 LBFGS steps Proposed step size: 0.0014307874 New energy: -10089.8744425578 LBFGS step = 0.001430787 Function value and RMS = -10089.8744425578 0.0004132443 after 3511 LBFGS steps Proposed step size: 0.0003472476 New energy: -10089.8744427320 LBFGS step = 0.000347248 Function value and RMS = -10089.8744427320 0.0002153469 after 3512 LBFGS steps Proposed step size: 0.0000684958 New energy: -10089.8744428717 LBFGS step = 0.000068496 Function value and RMS = -10089.8744428717 0.0002083054 after 3513 LBFGS steps Proposed step size: 0.0003366646 New energy: -10089.8744431073 LBFGS step = 0.000336665 Function value and RMS = -10089.8744431073 0.0002585503 after 3514 LBFGS steps Proposed step size: 0.0011296739 New energy: -10089.8744432284 LBFGS step = 0.001129674 Function value and RMS = -10089.8744432284 0.0005128973 after 3515 LBFGS steps Proposed step size: 0.0002429878 New energy: -10089.8744433848 LBFGS step = 0.000242988 Function value and RMS = -10089.8744433848 0.0002133655 after 3516 LBFGS steps Proposed step size: 0.0004787758 New energy: -10089.8744435143 LBFGS step = 0.000478776 Function value and RMS = -10089.8744435143 0.0001810782 after 3517 LBFGS steps Proposed step size: 0.0006031349 New energy: -10089.8744437229 LBFGS step = 0.000603135 Function value and RMS = -10089.8744437229 0.0002223473 after 3518 LBFGS steps Proposed step size: 0.0009325210 New energy: -10089.8744438589 LBFGS step = 0.000932521 Function value and RMS = -10089.8744438589 0.0003199545 after 3519 LBFGS steps Proposed step size: 0.0016517531 New energy: -10089.8744440610 LBFGS step = 0.001651753 Function value and RMS = -10089.8744440610 0.0004546085 after 3520 LBFGS steps Proposed step size: 0.0002486097 New energy: -10089.8744442966 LBFGS step = 0.000248610 Function value and RMS = -10089.8744442966 0.0001907800 after 3521 LBFGS steps Proposed step size: 0.0001087153 New energy: -10089.8744445285 LBFGS step = 0.000108715 Function value and RMS = -10089.8744445285 0.0002120845 after 3522 LBFGS steps Proposed step size: 0.0003163449 New energy: -10089.8744446188 LBFGS step = 0.000316345 Function value and RMS = -10089.8744446188 0.0002561009 after 3523 LBFGS steps Proposed step size: 0.0012779930 New energy: -10089.8744448945 LBFGS step = 0.001277993 Function value and RMS = -10089.8744448945 0.0005829905 after 3524 LBFGS steps Proposed step size: 0.0010033728 New energy: -10089.8744451785 LBFGS step = 0.001003373 Function value and RMS = -10089.8744451785 0.0002322455 after 3525 LBFGS steps Proposed step size: 0.0006033455 New energy: -10089.8744452763 LBFGS step = 0.000603346 Function value and RMS = -10089.8744452763 0.0001807396 after 3526 LBFGS steps Proposed step size: 0.0009419648 New energy: -10089.8744455101 LBFGS step = 0.000941965 Function value and RMS = -10089.8744455101 0.0002417510 after 3527 LBFGS steps Proposed step size: 0.0009231056 New energy: -10089.8744456330 LBFGS step = 0.000923106 Function value and RMS = -10089.8744456330 0.0004016733 after 3528 LBFGS steps Proposed step size: 0.0006579943 New energy: -10089.8744459851 LBFGS step = 0.000657994 Function value and RMS = -10089.8744459851 0.0002581767 after 3529 LBFGS steps Proposed step size: 0.0003804295 New energy: -10089.8744460940 LBFGS step = 0.000380430 Function value and RMS = -10089.8744460940 0.0002043380 after 3530 LBFGS steps Proposed step size: 0.0003965380 New energy: -10089.8744463380 LBFGS step = 0.000396538 Function value and RMS = -10089.8744463380 0.0003382829 after 3531 LBFGS steps Proposed step size: 0.0002890980 New energy: -10089.8744465057 LBFGS step = 0.000289098 Function value and RMS = -10089.8744465057 0.0002525246 after 3532 LBFGS steps Proposed step size: 0.0006994034 New energy: -10089.8744467190 LBFGS step = 0.000699403 Function value and RMS = -10089.8744467190 0.0002225829 after 3533 LBFGS steps Proposed step size: 0.0011699245 New energy: -10089.8744469881 LBFGS step = 0.001169924 Function value and RMS = -10089.8744469881 0.0003543779 after 3534 LBFGS steps Proposed step size: 0.0009268156 New energy: -10089.8744471716 LBFGS step = 0.000926816 Function value and RMS = -10089.8744471716 0.0002480232 after 3535 LBFGS steps Proposed step size: 0.0005591444 New energy: -10089.8744473336 LBFGS step = 0.000559144 Function value and RMS = -10089.8744473336 0.0002285131 after 3536 LBFGS steps Proposed step size: 0.0010475510 New energy: -10089.8744475553 LBFGS step = 0.001047551 Function value and RMS = -10089.8744475553 0.0003243893 after 3537 LBFGS steps Proposed step size: 0.0006915012 New energy: -10089.8744477285 LBFGS step = 0.000691501 Function value and RMS = -10089.8744477285 0.0003833078 after 3538 LBFGS steps Proposed step size: 0.0000476464 New energy: -10089.8744478570 LBFGS step = 0.000047646 Function value and RMS = -10089.8744478570 0.0002202922 after 3539 LBFGS steps Proposed step size: 0.0002329690 New energy: -10089.8744480656 LBFGS step = 0.000232969 Function value and RMS = -10089.8744480656 0.0002007905 after 3540 LBFGS steps Proposed step size: 0.0004978148 New energy: -10089.8744482007 LBFGS step = 0.000497815 Function value and RMS = -10089.8744482007 0.0002312106 after 3541 LBFGS steps Proposed step size: 0.0015176540 New energy: -10089.8744483897 LBFGS step = 0.001517654 Function value and RMS = -10089.8744483897 0.0005597522 after 3542 LBFGS steps Proposed step size: 0.0007001305 New energy: -10089.8744486468 LBFGS step = 0.000700130 Function value and RMS = -10089.8744486468 0.0002039762 after 3543 LBFGS steps Proposed step size: 0.0002761587 New energy: -10089.8744487297 LBFGS step = 0.000276159 Function value and RMS = -10089.8744487297 0.0001758634 after 3544 LBFGS steps Proposed step size: 0.0005776848 New energy: -10089.8744488601 LBFGS step = 0.000577685 Function value and RMS = -10089.8744488601 0.0002311808 after 3545 LBFGS steps Proposed step size: 0.0008410921 New energy: -10089.8744491125 LBFGS step = 0.000841092 Function value and RMS = -10089.8744491125 0.0003428532 after 3546 LBFGS steps Proposed step size: 0.0011597253 New energy: -10089.8744493444 LBFGS step = 0.001159725 Function value and RMS = -10089.8744493444 0.0002474586 after 3547 LBFGS steps Proposed step size: 0.0005338493 New energy: -10089.8744496200 LBFGS step = 0.000533849 Function value and RMS = -10089.8744496200 0.0002028780 after 3548 LBFGS steps Proposed step size: 0.0008009655 New energy: -10089.8744498584 LBFGS step = 0.000800965 Function value and RMS = -10089.8744498584 0.0002960017 after 3549 LBFGS steps Proposed step size: 0.0005927302 New energy: -10089.8744499665 LBFGS step = 0.000592730 Function value and RMS = -10089.8744499665 0.0003084133 after 3550 LBFGS steps Proposed step size: 0.0004303169 New energy: -10089.8744501155 LBFGS step = 0.000430317 Function value and RMS = -10089.8744501155 0.0002304860 after 3551 LBFGS steps Proposed step size: 0.0012110555 New energy: -10089.8744503707 LBFGS step = 0.001211056 Function value and RMS = -10089.8744503707 0.0002850566 after 3552 LBFGS steps Proposed step size: 0.0004971197 New energy: -10089.8744505411 LBFGS step = 0.000497120 Function value and RMS = -10089.8744505411 0.0002796348 after 3553 LBFGS steps Proposed step size: 0.0003521739 New energy: -10089.8744507255 LBFGS step = 0.000352174 Function value and RMS = -10089.8744507255 0.0002527584 after 3554 LBFGS steps Proposed step size: 0.0010619424 New energy: -10089.8744509714 LBFGS step = 0.001061942 Function value and RMS = -10089.8744509714 0.0003468760 after 3555 LBFGS steps Proposed step size: 0.0005264967 New energy: -10089.8744510971 LBFGS step = 0.000526497 Function value and RMS = -10089.8744510971 0.0003484829 after 3556 LBFGS steps Proposed step size: 0.0000398610 New energy: -10089.8744511856 LBFGS step = 0.000039861 Function value and RMS = -10089.8744511856 0.0002100247 after 3557 LBFGS steps Proposed step size: 0.0003856420 New energy: -10089.8744513765 LBFGS step = 0.000385642 Function value and RMS = -10089.8744513765 0.0001860789 after 3558 LBFGS steps Proposed step size: 0.0005482060 New energy: -10089.8744515544 LBFGS step = 0.000548206 Function value and RMS = -10089.8744515544 0.0002186020 after 3559 LBFGS steps Proposed step size: 0.0010850576 New energy: -10089.8744518207 LBFGS step = 0.001085058 Function value and RMS = -10089.8744518207 0.0004097671 after 3560 LBFGS steps Proposed step size: 0.0013256140 New energy: -10089.8744519874 LBFGS step = 0.001325614 Function value and RMS = -10089.8744519874 0.0002777966 after 3561 LBFGS steps Proposed step size: 0.0000195843 New energy: -10089.8744521793 LBFGS step = 0.000019584 Function value and RMS = -10089.8744521793 0.0001758232 after 3562 LBFGS steps Proposed step size: 0.0001142917 New energy: -10089.8744523190 LBFGS step = 0.000114292 Function value and RMS = -10089.8744523190 0.0002147591 after 3563 LBFGS steps Proposed step size: 0.0005941706 New energy: -10089.8744525071 LBFGS step = 0.000594171 Function value and RMS = -10089.8744525071 0.0003192765 after 3564 LBFGS steps Proposed step size: 0.0008999409 New energy: -10089.8744528061 LBFGS step = 0.000899941 Function value and RMS = -10089.8744528061 0.0002529116 after 3565 LBFGS steps Proposed step size: 0.0013523450 New energy: -10089.8744528908 LBFGS step = 0.001352345 Function value and RMS = -10089.8744528908 0.0005160014 after 3566 LBFGS steps Proposed step size: 0.0005393425 New energy: -10089.8744531684 LBFGS step = 0.000539343 Function value and RMS = -10089.8744531684 0.0002193652 after 3567 LBFGS steps Proposed step size: 0.0002897770 New energy: -10089.8744533313 LBFGS step = 0.000289777 Function value and RMS = -10089.8744533313 0.0002054442 after 3568 LBFGS steps Proposed step size: 0.0007776243 New energy: -10089.8744536098 LBFGS step = 0.000777624 Function value and RMS = -10089.8744536098 0.0002490078 after 3569 LBFGS steps Proposed step size: 0.0013458050 New energy: -10089.8744536806 LBFGS step = 0.001345805 Function value and RMS = -10089.8744536806 0.0005568705 after 3570 LBFGS steps Proposed step size: 0.0003264534 New energy: -10089.8744538268 LBFGS step = 0.000326453 Function value and RMS = -10089.8744538268 0.0002343353 after 3571 LBFGS steps Proposed step size: 0.0003361885 New energy: -10089.8744540690 LBFGS step = 0.000336189 Function value and RMS = -10089.8744540690 0.0001705551 after 3572 LBFGS steps Proposed step size: 0.0005603108 New energy: -10089.8744542412 LBFGS step = 0.000560311 Function value and RMS = -10089.8744542412 0.0002175283 after 3573 LBFGS steps Proposed step size: 0.0008655921 New energy: -10089.8744544350 LBFGS step = 0.000865592 Function value and RMS = -10089.8744544350 0.0002888561 after 3574 LBFGS steps Proposed step size: 0.0015730497 New energy: -10089.8744546445 LBFGS step = 0.001573050 Function value and RMS = -10089.8744546445 0.0003556037 after 3575 LBFGS steps Proposed step size: 0.0000388580 New energy: -10089.8744547740 LBFGS step = 0.000038858 Function value and RMS = -10089.8744547740 0.0001702804 after 3576 LBFGS steps Proposed step size: 0.0000598632 New energy: -10089.8744549537 LBFGS step = 0.000059863 Function value and RMS = -10089.8744549537 0.0002005998 after 3577 LBFGS steps Proposed step size: 0.0003869346 New energy: -10089.8744550413 LBFGS step = 0.000386935 Function value and RMS = -10089.8744550413 0.0002414937 after 3578 LBFGS steps Proposed step size: 0.0011949204 New energy: -10089.8744550990 LBFGS step = 0.001194920 Function value and RMS = -10089.8744550990 0.0005841141 after 3579 LBFGS steps Proposed step size: 0.0003529093 New energy: -10089.8744554268 LBFGS step = 0.000352909 Function value and RMS = -10089.8744554268 0.0001901821 after 3580 LBFGS steps Proposed step size: 0.0003388431 New energy: -10089.8744554287 LBFGS step = 0.000338843 Function value and RMS = -10089.8744554287 0.0001616337 after 3581 LBFGS steps Proposed step size: 0.0006126843 New energy: -10089.8744556494 LBFGS step = 0.000612684 Function value and RMS = -10089.8744556494 0.0002108380 after 3582 LBFGS steps Proposed step size: 0.0009255377 New energy: -10089.8744557882 LBFGS step = 0.000925538 Function value and RMS = -10089.8744557882 0.0003447441 after 3583 LBFGS steps Proposed step size: 0.0010663148 New energy: -10089.8744560368 LBFGS step = 0.001066315 Function value and RMS = -10089.8744560368 0.0002322079 after 3584 LBFGS steps Proposed step size: 0.0003310693 New energy: -10089.8744561924 LBFGS step = 0.000331069 Function value and RMS = -10089.8744561924 0.0001764790 after 3585 LBFGS steps Proposed step size: 0.0004711754 New energy: -10089.8744564066 LBFGS step = 0.000471175 Function value and RMS = -10089.8744564066 0.0003021922 after 3586 LBFGS steps Proposed step size: 0.0003493671 New energy: -10089.8744565016 LBFGS step = 0.000349367 Function value and RMS = -10089.8744565016 0.0002737942 after 3587 LBFGS steps Proposed step size: 0.0003227495 New energy: -10089.8744567428 LBFGS step = 0.000322750 Function value and RMS = -10089.8744567428 0.0002123172 after 3588 LBFGS steps Proposed step size: 0.0010964073 New energy: -10089.8744569281 LBFGS step = 0.001096407 Function value and RMS = -10089.8744569281 0.0002719104 after 3589 LBFGS steps Proposed step size: 0.0005267236 New energy: -10089.8744570874 LBFGS step = 0.000526724 Function value and RMS = -10089.8744570874 0.0002733581 after 3590 LBFGS steps Proposed step size: 0.0002315864 New energy: -10089.8744571880 LBFGS step = 0.000231586 Function value and RMS = -10089.8744571880 0.0002304035 after 3591 LBFGS steps Proposed step size: 0.0009971668 New energy: -10089.8744574664 LBFGS step = 0.000997167 Function value and RMS = -10089.8744574664 0.0003352415 after 3592 LBFGS steps Proposed step size: 0.0003972376 New energy: -10089.8744575456 LBFGS step = 0.000397238 Function value and RMS = -10089.8744575456 0.0003457780 after 3593 LBFGS steps Proposed step size: 0.0000791661 New energy: -10089.8744576732 LBFGS step = 0.000079166 Function value and RMS = -10089.8744576732 0.0001883600 after 3594 LBFGS steps Proposed step size: 0.0001735692 New energy: -10089.8744577700 LBFGS step = 0.000173569 Function value and RMS = -10089.8744577700 0.0001441261 after 3595 LBFGS steps Proposed step size: 0.0005019423 New energy: -10089.8744579051 LBFGS step = 0.000501942 Function value and RMS = -10089.8744579051 0.0002131165 after 3596 LBFGS steps Proposed step size: 0.0007628458 New energy: -10089.8744580448 LBFGS step = 0.000762846 Function value and RMS = -10089.8744580448 0.0002222949 after 3597 LBFGS steps Proposed step size: 0.0021213905 New energy: -10089.8744573779 LBFGS step = 0.002121391 Function value and RMS = -10089.8744573779 0.0012194688 after 3598 LBFGS steps Proposed step size: 0.0007309289 New energy: -10089.8744583707 LBFGS step = 0.000730929 Function value and RMS = -10089.8744583707 0.0001718468 after 3599 LBFGS steps Proposed step size: 0.0000137438 New energy: -10089.8744584210 LBFGS step = 0.000013744 Function value and RMS = -10089.8744584210 0.0001308306 after 3600 LBFGS steps Proposed step size: 0.0003521947 New energy: -10089.8744585393 LBFGS step = 0.000352195 Function value and RMS = -10089.8744585393 0.0001693390 after 3601 LBFGS steps Proposed step size: 0.0004909308 New energy: -10089.8744586790 LBFGS step = 0.000490931 Function value and RMS = -10089.8744586790 0.0002694871 after 3602 LBFGS steps Proposed step size: 0.0009374021 New energy: -10089.8744589724 LBFGS step = 0.000937402 Function value and RMS = -10089.8744589724 0.0002006729 after 3603 LBFGS steps Proposed step size: 0.0004351109 New energy: -10089.8744589742 LBFGS step = 0.000435111 Function value and RMS = -10089.8744589742 0.0002001831 after 3604 LBFGS steps Proposed step size: 0.0004826859 New energy: -10089.8744591633 LBFGS step = 0.000482686 Function value and RMS = -10089.8744591633 0.0001938494 after 3605 LBFGS steps Proposed step size: 0.0002282717 New energy: -10089.8744592592 LBFGS step = 0.000228272 Function value and RMS = -10089.8744592592 0.0001913326 after 3606 LBFGS steps Proposed step size: 0.0006747008 New energy: -10089.8744594315 LBFGS step = 0.000674701 Function value and RMS = -10089.8744594315 0.0002506963 after 3607 LBFGS steps Proposed step size: 0.0005460228 New energy: -10089.8744596001 LBFGS step = 0.000546023 Function value and RMS = -10089.8744596001 0.0002875085 after 3608 LBFGS steps Proposed step size: 0.0000702415 New energy: -10089.8744596057 LBFGS step = 0.000070241 Function value and RMS = -10089.8744596057 0.0001844315 after 3609 LBFGS steps Proposed step size: 0.0003454056 New energy: -10089.8744598087 LBFGS step = 0.000345406 Function value and RMS = -10089.8744598087 0.0001680268 after 3610 LBFGS steps Proposed step size: 0.0004799645 New energy: -10089.8744598972 LBFGS step = 0.000479965 Function value and RMS = -10089.8744598972 0.0002163301 after 3611 LBFGS steps Proposed step size: 0.0009320254 New energy: -10089.8744600611 LBFGS step = 0.000932025 Function value and RMS = -10089.8744600611 0.0003498120 after 3612 LBFGS steps Proposed step size: 0.0002665769 New energy: -10089.8744602343 LBFGS step = 0.000266577 Function value and RMS = -10089.8744602343 0.0001794140 after 3613 LBFGS steps Proposed step size: 0.0001721932 New energy: -10089.8744602920 LBFGS step = 0.000172193 Function value and RMS = -10089.8744602920 0.0001746076 after 3614 LBFGS steps Proposed step size: 0.0003591405 New energy: -10089.8744604252 LBFGS step = 0.000359141 Function value and RMS = -10089.8744604252 0.0002221517 after 3615 LBFGS steps Proposed step size: 0.0008770988 New energy: -10089.8744605388 LBFGS step = 0.000877099 Function value and RMS = -10089.8744605388 0.0004489072 after 3616 LBFGS steps Proposed step size: 0.0001092025 New energy: -10089.8744607363 LBFGS step = 0.000109203 Function value and RMS = -10089.8744607363 0.0001900326 after 3617 LBFGS steps Proposed step size: 0.0002273566 New energy: -10089.8744608108 LBFGS step = 0.000227357 Function value and RMS = -10089.8744608108 0.0001575423 after 3618 LBFGS steps Proposed step size: 0.0004061563 New energy: -10089.8744608862 LBFGS step = 0.000406156 Function value and RMS = -10089.8744608862 0.0002000111 after 3619 LBFGS steps Proposed step size: 0.0007062764 New energy: -10089.8744610837 LBFGS step = 0.000706276 Function value and RMS = -10089.8744610837 0.0002372481 after 3620 LBFGS steps Proposed step size: 0.0015987227 New energy: -10089.8744610269 LBFGS step = 0.001598723 Function value and RMS = -10089.8744610269 0.0007060575 after 3621 LBFGS steps Proposed step size: 0.0004002192 New energy: -10089.8744614022 LBFGS step = 0.000400219 Function value and RMS = -10089.8744614022 0.0001576779 after 3622 LBFGS steps Proposed step size: 0.0000336579 New energy: -10089.8744614571 LBFGS step = 0.000033658 Function value and RMS = -10089.8744614571 0.0001332865 after 3623 LBFGS steps Proposed step size: 0.0002485018 New energy: -10089.8744615531 LBFGS step = 0.000248502 Function value and RMS = -10089.8744615531 0.0001790294 after 3624 LBFGS steps Proposed step size: 0.0005027717 New energy: -10089.8744616564 LBFGS step = 0.000502772 Function value and RMS = -10089.8744616564 0.0002693094 after 3625 LBFGS steps Proposed step size: 0.0010191225 New energy: -10089.8744618287 LBFGS step = 0.001019123 Function value and RMS = -10089.8744618287 0.0002414505 after 3626 LBFGS steps Proposed step size: 0.0003411178 New energy: -10089.8744619796 LBFGS step = 0.000341118 Function value and RMS = -10089.8744619796 0.0001526553 after 3627 LBFGS steps Proposed step size: 0.0003184195 New energy: -10089.8744620709 LBFGS step = 0.000318419 Function value and RMS = -10089.8744620709 0.0001845904 after 3628 LBFGS steps Proposed step size: 0.0003741693 New energy: -10089.8744621892 LBFGS step = 0.000374169 Function value and RMS = -10089.8744621892 0.0002244636 after 3629 LBFGS steps Proposed step size: 0.0007146914 New energy: -10089.8744623940 LBFGS step = 0.000714691 Function value and RMS = -10089.8744623940 0.0002271879 after 3630 LBFGS steps Proposed step size: 0.0004593777 New energy: -10089.8744624723 LBFGS step = 0.000459378 Function value and RMS = -10089.8744624723 0.0002697001 after 3631 LBFGS steps Proposed step size: 0.0001231702 New energy: -10089.8744626567 LBFGS step = 0.000123170 Function value and RMS = -10089.8744626567 0.0001823522 after 3632 LBFGS steps Proposed step size: 0.0002369764 New energy: -10089.8744626548 LBFGS step = 0.000236976 Function value and RMS = -10089.8744626548 0.0001789474 after 3633 LBFGS steps Proposed step size: 0.0004622022 New energy: -10089.8744627982 LBFGS step = 0.000462202 Function value and RMS = -10089.8744627982 0.0002311085 after 3634 LBFGS steps Proposed step size: 0.0007895503 New energy: -10089.8744629743 LBFGS step = 0.000789550 Function value and RMS = -10089.8744629743 0.0002252045 after 3635 LBFGS steps Proposed step size: 0.0003588162 New energy: -10089.8744630637 LBFGS step = 0.000358816 Function value and RMS = -10089.8744630637 0.0001780166 after 3636 LBFGS steps Proposed step size: 0.0003691167 New energy: -10089.8744632537 LBFGS step = 0.000369117 Function value and RMS = -10089.8744632537 0.0001872715 after 3637 LBFGS steps Proposed step size: 0.0003875936 New energy: -10089.8744632825 LBFGS step = 0.000387594 Function value and RMS = -10089.8744632825 0.0002335736 after 3638 LBFGS steps Proposed step size: 0.0005998780 New energy: -10089.8744633775 LBFGS step = 0.000599878 Function value and RMS = -10089.8744633775 0.0002595358 after 3639 LBFGS steps Proposed step size: 0.0003446733 New energy: -10089.8744636104 LBFGS step = 0.000344673 Function value and RMS = -10089.8744636104 0.0001766946 after 3640 LBFGS steps Proposed step size: 0.0002342385 New energy: -10089.8744636187 LBFGS step = 0.000234239 Function value and RMS = -10089.8744636187 0.0001799428 after 3641 LBFGS steps Proposed step size: 0.0005088777 New energy: -10089.8744638329 LBFGS step = 0.000508878 Function value and RMS = -10089.8744638329 0.0002592433 after 3642 LBFGS steps Proposed step size: 0.0007598764 New energy: -10089.8744639857 LBFGS step = 0.000759876 Function value and RMS = -10089.8744639857 0.0002659732 after 3643 LBFGS steps Proposed step size: 0.0002543605 New energy: -10089.8744639838 LBFGS step = 0.000254361 Function value and RMS = -10089.8744639838 0.0001704438 after 3644 LBFGS steps Proposed step size: 0.0004972873 New energy: -10089.8744641570 LBFGS step = 0.000497287 Function value and RMS = -10089.8744641570 0.0001948782 after 3645 LBFGS steps Proposed step size: 0.0004154616 New energy: -10089.8744643638 LBFGS step = 0.000415462 Function value and RMS = -10089.8744643638 0.0002418987 after 3646 LBFGS steps Proposed step size: 0.0007885831 New energy: -10089.8744645091 LBFGS step = 0.000788583 Function value and RMS = -10089.8744645091 0.0002139032 after 3647 LBFGS steps Proposed step size: 0.0006872927 New energy: -10089.8744646255 LBFGS step = 0.000687293 Function value and RMS = -10089.8744646255 0.0004029570 after 3648 LBFGS steps Proposed step size: 0.0000407842 New energy: -10089.8744647969 LBFGS step = 0.000040784 Function value and RMS = -10089.8744647969 0.0001906914 after 3649 LBFGS steps Proposed step size: 0.0000894593 New energy: -10089.8744648881 LBFGS step = 0.000089459 Function value and RMS = -10089.8744648881 0.0001686719 after 3650 LBFGS steps Proposed step size: 0.0003514479 New energy: -10089.8744649980 LBFGS step = 0.000351448 Function value and RMS = -10089.8744649980 0.0001950271 after 3651 LBFGS steps Proposed step size: 0.0007199309 New energy: -10089.8744650912 LBFGS step = 0.000719931 Function value and RMS = -10089.8744650912 0.0003249945 after 3652 LBFGS steps Proposed step size: 0.0008108845 New energy: -10089.8744653119 LBFGS step = 0.000810884 Function value and RMS = -10089.8744653119 0.0001866678 after 3653 LBFGS steps Proposed step size: 0.0002240797 New energy: -10089.8744653650 LBFGS step = 0.000224080 Function value and RMS = -10089.8744653650 0.0001443297 after 3654 LBFGS steps Proposed step size: 0.0004552023 New energy: -10089.8744655419 LBFGS step = 0.000455202 Function value and RMS = -10089.8744655419 0.0002392877 after 3655 LBFGS steps Proposed step size: 0.0003825637 New energy: -10089.8744656043 LBFGS step = 0.000382564 Function value and RMS = -10089.8744656043 0.0002842821 after 3656 LBFGS steps Proposed step size: 0.0001510045 New energy: -10089.8744656965 LBFGS step = 0.000151004 Function value and RMS = -10089.8744656965 0.0001948905 after 3657 LBFGS steps Proposed step size: 0.0005054627 New energy: -10089.8744658623 LBFGS step = 0.000505463 Function value and RMS = -10089.8744658623 0.0001748107 after 3658 LBFGS steps Proposed step size: 0.0003504551 New energy: -10089.8744659731 LBFGS step = 0.000350455 Function value and RMS = -10089.8744659731 0.0002083619 after 3659 LBFGS steps Proposed step size: 0.0005993393 New energy: -10089.8744661268 LBFGS step = 0.000599339 Function value and RMS = -10089.8744661268 0.0001832365 after 3660 LBFGS steps Proposed step size: 0.0008380233 New energy: -10089.8744661324 LBFGS step = 0.000838023 Function value and RMS = -10089.8744661324 0.0004854524 after 3661 LBFGS steps Proposed step size: 0.0001237354 New energy: -10089.8744663373 LBFGS step = 0.000123735 Function value and RMS = -10089.8744663373 0.0001664074 after 3662 LBFGS steps Proposed step size: 0.0000139605 New energy: -10089.8744663754 LBFGS step = 0.000013960 Function value and RMS = -10089.8744663754 0.0001330323 after 3663 LBFGS steps Proposed step size: 0.0002021905 New energy: -10089.8744665505 LBFGS step = 0.000202191 Function value and RMS = -10089.8744665505 0.0001723380 after 3664 LBFGS steps Proposed step size: 0.0004764119 New energy: -10089.8744665468 LBFGS step = 0.000476412 Function value and RMS = -10089.8744665468 0.0002187612 after 3665 LBFGS steps Proposed step size: 0.0011539302 New energy: -10089.8744666493 LBFGS step = 0.001153930 Function value and RMS = -10089.8744666493 0.0004629229 after 3666 LBFGS steps Proposed step size: 0.0000168855 New energy: -10089.8744668569 LBFGS step = 0.000016885 Function value and RMS = -10089.8744668569 0.0001409394 after 3667 LBFGS steps Proposed step size: 0.0000749621 New energy: -10089.8744669436 LBFGS step = 0.000074962 Function value and RMS = -10089.8744669436 0.0001367047 after 3668 LBFGS steps Proposed step size: 0.0002719687 New energy: -10089.8744670367 LBFGS step = 0.000271969 Function value and RMS = -10089.8744670367 0.0001710627 after 3669 LBFGS steps Proposed step size: 0.0005720507 New energy: -10089.8744671550 LBFGS step = 0.000572051 Function value and RMS = -10089.8744671550 0.0003865374 after 3670 LBFGS steps Proposed step size: 0.0003604455 New energy: -10089.8744672462 LBFGS step = 0.000360445 Function value and RMS = -10089.8744672462 0.0001697723 after 3671 LBFGS steps Proposed step size: 0.0002314561 New energy: -10089.8744673952 LBFGS step = 0.000231456 Function value and RMS = -10089.8744673952 0.0001324936 after 3672 LBFGS steps Proposed step size: 0.0003235983 New energy: -10089.8744674455 LBFGS step = 0.000323598 Function value and RMS = -10089.8744674455 0.0001669758 after 3673 LBFGS steps Proposed step size: 0.0005312787 New energy: -10089.8744675405 LBFGS step = 0.000531279 Function value and RMS = -10089.8744675405 0.0003065673 after 3674 LBFGS steps Proposed step size: 0.0003704445 New energy: -10089.8744676402 LBFGS step = 0.000370444 Function value and RMS = -10089.8744676402 0.0001738647 after 3675 LBFGS steps Proposed step size: 0.0002907649 New energy: -10089.8744677510 LBFGS step = 0.000290765 Function value and RMS = -10089.8744677510 0.0001402991 after 3676 LBFGS steps Proposed step size: 0.0003536237 New energy: -10089.8744678861 LBFGS step = 0.000353624 Function value and RMS = -10089.8744678861 0.0001992671 after 3677 LBFGS steps Proposed step size: 0.0005354956 New energy: -10089.8744680416 LBFGS step = 0.000535496 Function value and RMS = -10089.8744680416 0.0002657495 after 3678 LBFGS steps Proposed step size: 0.0002872172 New energy: -10089.8744680909 LBFGS step = 0.000287217 Function value and RMS = -10089.8744680909 0.0001738230 after 3679 LBFGS steps Proposed step size: 0.0004921865 New energy: -10089.8744681431 LBFGS step = 0.000492187 Function value and RMS = -10089.8744681431 0.0001648395 after 3680 LBFGS steps Proposed step size: 0.0003738878 New energy: -10089.8744682549 LBFGS step = 0.000373888 Function value and RMS = -10089.8744682549 0.0002411687 after 3681 LBFGS steps Proposed step size: 0.0003062593 New energy: -10089.8744683983 LBFGS step = 0.000306259 Function value and RMS = -10089.8744683983 0.0001876990 after 3682 LBFGS steps Proposed step size: 0.0006912950 New energy: -10089.8744686116 LBFGS step = 0.000691295 Function value and RMS = -10089.8744686116 0.0001919544 after 3683 LBFGS steps Proposed step size: 0.0005323750 New energy: -10089.8744686190 LBFGS step = 0.000532375 Function value and RMS = -10089.8744686190 0.0003196971 after 3684 LBFGS steps Proposed step size: 0.0000202764 New energy: -10089.8744687727 LBFGS step = 0.000020276 Function value and RMS = -10089.8744687727 0.0001715560 after 3685 LBFGS steps Proposed step size: 0.0001713899 New energy: -10089.8744688444 LBFGS step = 0.000171390 Function value and RMS = -10089.8744688444 0.0001481115 after 3686 LBFGS steps Proposed step size: 0.0003572408 New energy: -10089.8744689655 LBFGS step = 0.000357241 Function value and RMS = -10089.8744689655 0.0001819701 after 3687 LBFGS steps Proposed step size: 0.0006603093 New energy: -10089.8744690726 LBFGS step = 0.000660309 Function value and RMS = -10089.8744690726 0.0002368227 after 3688 LBFGS steps Proposed step size: 0.0012494397 New energy: -10089.8744691527 LBFGS step = 0.001249440 Function value and RMS = -10089.8744691527 0.0003781958 after 3689 LBFGS steps Proposed step size: 0.0002149657 New energy: -10089.8744693082 LBFGS step = 0.000214966 Function value and RMS = -10089.8744693082 0.0001271288 after 3690 LBFGS steps Proposed step size: 0.0000228970 New energy: -10089.8744693035 LBFGS step = 0.000022897 Function value and RMS = -10089.8744693035 0.0001317933 after 3691 LBFGS steps Proposed step size: 0.0001966273 New energy: -10089.8744693883 LBFGS step = 0.000196627 Function value and RMS = -10089.8744693883 0.0001712737 after 3692 LBFGS steps Proposed step size: 0.0005463641 New energy: -10089.8744693976 LBFGS step = 0.000546364 Function value and RMS = -10089.8744693976 0.0004090034 after 3693 LBFGS steps Proposed step size: 0.0003685481 New energy: -10089.8744696267 LBFGS step = 0.000368548 Function value and RMS = -10089.8744696267 0.0001676638 after 3694 LBFGS steps Proposed step size: 0.0003450798 New energy: -10089.8744696779 LBFGS step = 0.000345080 Function value and RMS = -10089.8744696779 0.0001277277 after 3695 LBFGS steps Proposed step size: 0.0004278669 New energy: -10089.8744697468 LBFGS step = 0.000427867 Function value and RMS = -10089.8744697468 0.0001618666 after 3696 LBFGS steps Proposed step size: 0.0005513637 New energy: -10089.8744698698 LBFGS step = 0.000551364 Function value and RMS = -10089.8744698698 0.0002024222 after 3697 LBFGS steps Proposed step size: 0.0011794991 New energy: -10089.8744699620 LBFGS step = 0.001179499 Function value and RMS = -10089.8744699620 0.0004803974 after 3698 LBFGS steps Proposed step size: 0.0002185960 New energy: -10089.8744701305 LBFGS step = 0.000218596 Function value and RMS = -10089.8744701305 0.0001430294 after 3699 LBFGS steps Proposed step size: 0.0000925894 New energy: -10089.8744701967 LBFGS step = 0.000092589 Function value and RMS = -10089.8744701967 0.0001323284 after 3700 LBFGS steps Proposed step size: 0.0001388901 New energy: -10089.8744702758 LBFGS step = 0.000138890 Function value and RMS = -10089.8744702758 0.0001701119 after 3701 LBFGS steps Proposed step size: 0.0005562508 New energy: -10089.8744703550 LBFGS step = 0.000556251 Function value and RMS = -10089.8744703550 0.0002640282 after 3702 LBFGS steps Proposed step size: 0.0009666600 New energy: -10089.8744705599 LBFGS step = 0.000966660 Function value and RMS = -10089.8744705599 0.0002494302 after 3703 LBFGS steps Proposed step size: 0.0002728849 New energy: -10089.8744705990 LBFGS step = 0.000272885 Function value and RMS = -10089.8744705990 0.0001362433 after 3704 LBFGS steps Proposed step size: 0.0004272050 New energy: -10089.8744707406 LBFGS step = 0.000427205 Function value and RMS = -10089.8744707406 0.0001596755 after 3705 LBFGS steps Proposed step size: 0.0003269606 New energy: -10089.8744708207 LBFGS step = 0.000326961 Function value and RMS = -10089.8744708207 0.0001972757 after 3706 LBFGS steps Proposed step size: 0.0006621078 New energy: -10089.8744709389 LBFGS step = 0.000662108 Function value and RMS = -10089.8744709389 0.0001978791 after 3707 LBFGS steps Proposed step size: 0.0003253485 New energy: -10089.8744710246 LBFGS step = 0.000325348 Function value and RMS = -10089.8744710246 0.0002123614 after 3708 LBFGS steps Proposed step size: 0.0001358379 New energy: -10089.8744711708 LBFGS step = 0.000135838 Function value and RMS = -10089.8744711708 0.0001667166 after 3709 LBFGS steps Proposed step size: 0.0002047234 New energy: -10089.8744711597 LBFGS step = 0.000204723 Function value and RMS = -10089.8744711597 0.0001656056 after 3710 LBFGS steps Proposed step size: 0.0005153172 New energy: -10089.8744713636 LBFGS step = 0.000515317 Function value and RMS = -10089.8744713636 0.0002480248 after 3711 LBFGS steps Proposed step size: 0.0006041280 New energy: -10089.8744713748 LBFGS step = 0.000604128 Function value and RMS = -10089.8744713748 0.0001636498 after 3712 LBFGS steps Proposed step size: 0.0003860343 New energy: -10089.8744714987 LBFGS step = 0.000386034 Function value and RMS = -10089.8744714987 0.0001414493 after 3713 LBFGS steps Proposed step size: 0.0005191681 New energy: -10089.8744716439 LBFGS step = 0.000519168 Function value and RMS = -10089.8744716439 0.0002130699 after 3714 LBFGS steps Proposed step size: 0.0003799067 New energy: -10089.8744716952 LBFGS step = 0.000379907 Function value and RMS = -10089.8744716952 0.0002201484 after 3715 LBFGS steps Proposed step size: 0.0000735949 New energy: -10089.8744717604 LBFGS step = 0.000073595 Function value and RMS = -10089.8744717604 0.0001584103 after 3716 LBFGS steps Proposed step size: 0.0002414370 New energy: -10089.8744718954 LBFGS step = 0.000241437 Function value and RMS = -10089.8744718954 0.0001937743 after 3717 LBFGS steps Proposed step size: 0.0002849350 New energy: -10089.8744719839 LBFGS step = 0.000284935 Function value and RMS = -10089.8744719839 0.0002238706 after 3718 LBFGS steps Proposed step size: 0.0002409678 New energy: -10089.8744720006 LBFGS step = 0.000240968 Function value and RMS = -10089.8744720006 0.0001761589 after 3719 LBFGS steps Proposed step size: 0.0009479830 New energy: -10089.8744721236 LBFGS step = 0.000947983 Function value and RMS = -10089.8744721236 0.0002251219 after 3720 LBFGS steps Proposed step size: 0.0003693545 New energy: -10089.8744722819 LBFGS step = 0.000369354 Function value and RMS = -10089.8744722819 0.0002652419 after 3721 LBFGS steps Proposed step size: 0.0000184585 New energy: -10089.8744723396 LBFGS step = 0.000018458 Function value and RMS = -10089.8744723396 0.0001779802 after 3722 LBFGS steps Proposed step size: 0.0002490977 New energy: -10089.8744724933 LBFGS step = 0.000249098 Function value and RMS = -10089.8744724933 0.0001417349 after 3723 LBFGS steps Proposed step size: 0.0002935004 New energy: -10089.8744725063 LBFGS step = 0.000293500 Function value and RMS = -10089.8744725063 0.0001610450 after 3724 LBFGS steps Proposed step size: 0.0011072390 New energy: -10089.8744724160 LBFGS step = 0.001107239 Function value and RMS = -10089.8744724160 0.0007232670 after 3725 LBFGS steps Proposed step size: 0.0000187794 New energy: -10089.8744727429 LBFGS step = 0.000018779 Function value and RMS = -10089.8744727429 0.0001603507 after 3726 LBFGS steps Proposed step size: 0.0000688339 New energy: -10089.8744728295 LBFGS step = 0.000068834 Function value and RMS = -10089.8744728295 0.0001119699 after 3727 LBFGS steps Proposed step size: 0.0003418633 New energy: -10089.8744728621 LBFGS step = 0.000341863 Function value and RMS = -10089.8744728621 0.0001447776 after 3728 LBFGS steps Proposed step size: 0.0003829125 New energy: -10089.8744730102 LBFGS step = 0.000382913 Function value and RMS = -10089.8744730102 0.0001738184 after 3729 LBFGS steps Proposed step size: 0.0011267489 New energy: -10089.8744729627 LBFGS step = 0.001126749 Function value and RMS = -10089.8744729627 0.0005766074 after 3730 LBFGS steps Proposed step size: 0.0002215758 New energy: -10089.8744731667 LBFGS step = 0.000221576 Function value and RMS = -10089.8744731667 0.0001280304 after 3731 LBFGS steps Proposed step size: 0.0000380720 New energy: -10089.8744731788 LBFGS step = 0.000038072 Function value and RMS = -10089.8744731788 0.0001115860 after 3732 LBFGS steps Proposed step size: 0.0001936114 New energy: -10089.8744732803 LBFGS step = 0.000193611 Function value and RMS = -10089.8744732803 0.0001501079 after 3733 LBFGS steps Proposed step size: 0.0003105015 New energy: -10089.8744734265 LBFGS step = 0.000310501 Function value and RMS = -10089.8744734265 0.0002430462 after 3734 LBFGS steps Proposed step size: 0.0006739466 New energy: -10089.8744735317 LBFGS step = 0.000673947 Function value and RMS = -10089.8744735317 0.0001703996 after 3735 LBFGS steps Proposed step size: 0.0003851231 New energy: -10089.8744736593 LBFGS step = 0.000385123 Function value and RMS = -10089.8744736593 0.0001363682 after 3736 LBFGS steps Proposed step size: 0.0005801013 New energy: -10089.8744738298 LBFGS step = 0.000580101 Function value and RMS = -10089.8744738298 0.0002414734 after 3737 LBFGS steps Proposed step size: 0.0002399432 New energy: -10089.8744738642 LBFGS step = 0.000239943 Function value and RMS = -10089.8744738642 0.0002007511 after 3738 LBFGS steps Proposed step size: 0.0001760650 New energy: -10089.8744739555 LBFGS step = 0.000176065 Function value and RMS = -10089.8744739555 0.0001747244 after 3739 LBFGS steps Proposed step size: 0.0003912186 New energy: -10089.8744740924 LBFGS step = 0.000391219 Function value and RMS = -10089.8744740924 0.0002034288 after 3740 LBFGS steps Proposed step size: 0.0004681657 New energy: -10089.8744741185 LBFGS step = 0.000468166 Function value and RMS = -10089.8744741185 0.0002805516 after 3741 LBFGS steps Proposed step size: 0.0000721670 New energy: -10089.8744741865 LBFGS step = 0.000072167 Function value and RMS = -10089.8744741865 0.0001559089 after 3742 LBFGS steps Proposed step size: 0.0002976403 New energy: -10089.8744743243 LBFGS step = 0.000297640 Function value and RMS = -10089.8744743243 0.0001304458 after 3743 LBFGS steps Proposed step size: 0.0003047990 New energy: -10089.8744743746 LBFGS step = 0.000304799 Function value and RMS = -10089.8744743746 0.0001508120 after 3744 LBFGS steps Proposed step size: 0.0006997252 New energy: -10089.8744744649 LBFGS step = 0.000699725 Function value and RMS = -10089.8744744649 0.0001758316 after 3745 LBFGS steps Proposed step size: 0.0013168566 New energy: -10089.8744741008 LBFGS step = 0.001316857 Function value and RMS = -10089.8744741008 0.0008712568 after 3746 LBFGS steps Proposed step size: 0.0004650819 New energy: -10089.8744746679 LBFGS step = 0.000465082 Function value and RMS = -10089.8744746679 0.0001329959 after 3747 LBFGS steps Proposed step size: 0.0000136139 New energy: -10089.8744747043 LBFGS step = 0.000013614 Function value and RMS = -10089.8744747043 0.0001026394 after 3748 LBFGS steps Proposed step size: 0.0002154363 New energy: -10089.8744747434 LBFGS step = 0.000215436 Function value and RMS = -10089.8744747434 0.0001322394 after 3749 LBFGS steps Proposed step size: 0.0003876820 New energy: -10089.8744748170 LBFGS step = 0.000387682 Function value and RMS = -10089.8744748170 0.0002065180 after 3750 LBFGS steps Proposed step size: 0.0006495023 New energy: -10089.8744749557 LBFGS step = 0.000649502 Function value and RMS = -10089.8744749557 0.0001616882 after 3751 LBFGS steps Proposed step size: 0.0002643283 New energy: -10089.8744749669 LBFGS step = 0.000264328 Function value and RMS = -10089.8744749669 0.0001234881 after 3752 LBFGS steps Proposed step size: 0.0003484414 New energy: -10089.8744750107 LBFGS step = 0.000348441 Function value and RMS = -10089.8744750107 0.0001552677 after 3753 LBFGS steps Proposed step size: 0.0001426502 New energy: -10089.8744750964 LBFGS step = 0.000142650 Function value and RMS = -10089.8744750964 0.0001897815 after 3754 LBFGS steps Proposed step size: 0.0001043669 New energy: -10089.8744751578 LBFGS step = 0.000104367 Function value and RMS = -10089.8744751578 0.0001371231 after 3755 LBFGS steps Proposed step size: 0.0002872920 New energy: -10089.8744753012 LBFGS step = 0.000287292 Function value and RMS = -10089.8744753012 0.0001735571 after 3756 LBFGS steps Proposed step size: 0.0001216510 New energy: -10089.8744753068 LBFGS step = 0.000121651 Function value and RMS = -10089.8744753068 0.0001438644 after 3757 LBFGS steps Proposed step size: 0.0001023688 New energy: -10089.8744753534 LBFGS step = 0.000102369 Function value and RMS = -10089.8744753534 0.0001318657 after 3758 LBFGS steps Proposed step size: 0.0004314988 New energy: -10089.8744754056 LBFGS step = 0.000431499 Function value and RMS = -10089.8744754056 0.0002002967 after 3759 LBFGS steps Proposed step size: 0.0002261852 New energy: -10089.8744755015 LBFGS step = 0.000226185 Function value and RMS = -10089.8744755015 0.0002200052 after 3760 LBFGS steps Proposed step size: 0.0000300834 New energy: -10089.8744755639 LBFGS step = 0.000030083 Function value and RMS = -10089.8744755639 0.0001218777 after 3761 LBFGS steps Proposed step size: 0.0000413513 New energy: -10089.8744755089 LBFGS step = 0.000041351 Function value and RMS = -10089.8744755089 0.0000986775 after 3762 LBFGS steps Proposed step size: 0.0001164784 New energy: -10089.8744756533 LBFGS step = 0.000116478 Function value and RMS = -10089.8744756533 0.0001320239 after 3763 LBFGS steps Proposed step size: 0.0002646669 New energy: -10089.8744757306 LBFGS step = 0.000264667 Function value and RMS = -10089.8744757306 0.0001740622 after 3764 LBFGS steps Proposed step size: 0.0006162885 New energy: -10089.8744756654 LBFGS step = 0.000616288 Function value and RMS = -10089.8744756654 0.0004422750 after 3765 LBFGS steps Proposed step size: 0.0001369020 New energy: -10089.8744758647 LBFGS step = 0.000136902 Function value and RMS = -10089.8744758647 0.0001074988 after 3766 LBFGS steps Proposed step size: 0.0000098199 New energy: -10089.8744758489 LBFGS step = 0.000009820 Function value and RMS = -10089.8744758489 0.0000950751 after 3767 LBFGS steps Proposed step size: 0.0001155370 New energy: -10089.8744759290 LBFGS step = 0.000115537 Function value and RMS = -10089.8744759290 0.0001272545 after 3768 LBFGS steps Proposed step size: 0.0002334397 New energy: -10089.8744760407 LBFGS step = 0.000233440 Function value and RMS = -10089.8744760407 0.0002092958 after 3769 LBFGS steps Proposed step size: 0.0003258046 New energy: -10089.8744761180 LBFGS step = 0.000325805 Function value and RMS = -10089.8744761180 0.0001495004 after 3770 LBFGS steps Proposed step size: 0.0001086230 New energy: -10089.8744761199 LBFGS step = 0.000108623 Function value and RMS = -10089.8744761199 0.0001047869 after 3771 LBFGS steps Proposed step size: 0.0002051164 New energy: -10089.8744762866 LBFGS step = 0.000205116 Function value and RMS = -10089.8744762866 0.0001582715 after 3772 LBFGS steps Proposed step size: 0.0001799336 New energy: -10089.8744762335 LBFGS step = 0.000179934 Function value and RMS = -10089.8744762335 0.0001954606 after 3773 LBFGS steps Proposed step size: 0.0001901116 New energy: -10089.8744763313 LBFGS step = 0.000190112 Function value and RMS = -10089.8744763313 0.0001634759 after 3774 LBFGS steps Proposed step size: 0.0005256400 New energy: -10089.8744764067 LBFGS step = 0.000525640 Function value and RMS = -10089.8744764067 0.0003565793 after 3775 LBFGS steps Proposed step size: 0.0001102758 New energy: -10089.8744765148 LBFGS step = 0.000110276 Function value and RMS = -10089.8744765148 0.0001405593 after 3776 LBFGS steps Proposed step size: 0.0000072390 New energy: -10089.8744765474 LBFGS step = 0.000007239 Function value and RMS = -10089.8744765474 0.0001224410 after 3777 LBFGS steps Proposed step size: 0.0002672981 New energy: -10089.8744766219 LBFGS step = 0.000267298 Function value and RMS = -10089.8744766219 0.0001571650 after 3778 LBFGS steps Proposed step size: 0.0004712254 New energy: -10089.8744766125 LBFGS step = 0.000471225 Function value and RMS = -10089.8744766125 0.0004222129 after 3779 LBFGS steps Proposed step size: 0.0000319334 New energy: -10089.8744767606 LBFGS step = 0.000031933 Function value and RMS = -10089.8744767606 0.0001450578 after 3780 LBFGS steps Proposed step size: 0.0001103182 New energy: -10089.8744768379 LBFGS step = 0.000110318 Function value and RMS = -10089.8744768379 0.0001063212 after 3781 LBFGS steps Proposed step size: 0.0003423302 New energy: -10089.8744768901 LBFGS step = 0.000342330 Function value and RMS = -10089.8744768901 0.0001492678 after 3782 LBFGS steps Proposed step size: 0.0003132562 New energy: -10089.8744769739 LBFGS step = 0.000313256 Function value and RMS = -10089.8744769739 0.0001540000 after 3783 LBFGS steps Proposed step size: 0.0008721107 New energy: -10089.8744768575 LBFGS step = 0.000872111 Function value and RMS = -10089.8744768575 0.0006703753 after 3784 LBFGS steps Proposed step size: 0.0001514836 New energy: -10089.8744771015 LBFGS step = 0.000151484 Function value and RMS = -10089.8744771015 0.0001422108 after 3785 LBFGS steps Proposed step size: 0.0000164626 New energy: -10089.8744772077 LBFGS step = 0.000016463 Function value and RMS = -10089.8744772077 0.0000959137 after 3786 LBFGS steps Proposed step size: 0.0001805552 New energy: -10089.8744772300 LBFGS step = 0.000180555 Function value and RMS = -10089.8744772300 0.0001278961 after 3787 LBFGS steps Proposed step size: 0.0002876859 New energy: -10089.8744773325 LBFGS step = 0.000287686 Function value and RMS = -10089.8744773325 0.0001459794 after 3788 LBFGS steps Proposed step size: 0.0009695688 New energy: -10089.8744772142 LBFGS step = 0.000969569 Function value and RMS = -10089.8744772142 0.0006355542 after 3789 LBFGS steps Proposed step size: 0.0002080238 New energy: -10089.8744775048 LBFGS step = 0.000208024 Function value and RMS = -10089.8744775048 0.0001114606 after 3790 LBFGS steps Proposed step size: 0.0000102246 New energy: -10089.8744774796 LBFGS step = 0.000010225 Function value and RMS = -10089.8744774796 0.0000967998 after 3791 LBFGS steps Proposed step size: 0.0002082274 New energy: -10089.8744776230 LBFGS step = 0.000208227 Function value and RMS = -10089.8744776230 0.0001270833 after 3792 LBFGS steps Proposed step size: 0.0003704152 New energy: -10089.8744776826 LBFGS step = 0.000370415 Function value and RMS = -10089.8744776826 0.0003827188 after 3793 LBFGS steps Proposed step size: 0.0001060049 New energy: -10089.8744777283 LBFGS step = 0.000106005 Function value and RMS = -10089.8744777283 0.0001370391 after 3794 LBFGS steps Proposed step size: 0.0001290193 New energy: -10089.8744777702 LBFGS step = 0.000129019 Function value and RMS = -10089.8744777702 0.0000998957 after 3795 LBFGS steps Proposed step size: 0.0002320855 New energy: -10089.8744778270 LBFGS step = 0.000232086 Function value and RMS = -10089.8744778270 0.0001248641 after 3796 LBFGS steps Proposed step size: 0.0003313306 New energy: -10089.8744779360 LBFGS step = 0.000331331 Function value and RMS = -10089.8744779360 0.0001514771 after 3797 LBFGS steps Proposed step size: 0.0007600147 New energy: -10089.8744778363 LBFGS step = 0.000760015 Function value and RMS = -10089.8744778363 0.0005424291 after 3798 LBFGS steps Proposed step size: 0.0001670143 New energy: -10089.8744780309 LBFGS step = 0.000167014 Function value and RMS = -10089.8744780309 0.0001166094 after 3799 LBFGS steps Proposed step size: 0.0000318353 New energy: -10089.8744780822 LBFGS step = 0.000031835 Function value and RMS = -10089.8744780822 0.0000966221 after 3800 LBFGS steps Proposed step size: 0.0001080506 New energy: -10089.8744782051 LBFGS step = 0.000108051 Function value and RMS = -10089.8744782051 0.0001279097 after 3801 LBFGS steps Proposed step size: 0.0002938878 New energy: -10089.8744782247 LBFGS step = 0.000293888 Function value and RMS = -10089.8744782247 0.0002193969 after 3802 LBFGS steps Proposed step size: 0.0004414370 New energy: -10089.8744783448 LBFGS step = 0.000441437 Function value and RMS = -10089.8744783448 0.0001540872 after 3803 LBFGS steps Proposed step size: 0.0002437491 New energy: -10089.8744783103 LBFGS step = 0.000243749 Function value and RMS = -10089.8744783103 0.0001082092 after 3804 LBFGS steps Proposed step size: 0.0003906447 New energy: -10089.8744784482 LBFGS step = 0.000390645 Function value and RMS = -10089.8744784482 0.0001727033 after 3805 LBFGS steps Proposed step size: 0.0002442650 New energy: -10089.8744785059 LBFGS step = 0.000244265 Function value and RMS = -10089.8744785059 0.0001975873 after 3806 LBFGS steps Proposed step size: 0.0000538125 New energy: -10089.8744786279 LBFGS step = 0.000053813 Function value and RMS = -10089.8744786279 0.0001425747 after 3807 LBFGS steps Proposed step size: 0.0002172353 New energy: -10089.8744786438 LBFGS step = 0.000217235 Function value and RMS = -10089.8744786438 0.0001435557 after 3808 LBFGS steps Proposed step size: 0.0001822161 New energy: -10089.8744787155 LBFGS step = 0.000182216 Function value and RMS = -10089.8744787155 0.0001811119 after 3809 LBFGS steps Proposed step size: 0.0001262234 New energy: -10089.8744786745 LBFGS step = 0.000126223 Function value and RMS = -10089.8744786745 0.0001499451 after 3810 LBFGS steps Proposed step size: 0.0005951679 New energy: -10089.8744788207 LBFGS step = 0.000595168 Function value and RMS = -10089.8744788207 0.0002330114 after 3811 LBFGS steps Proposed step size: 0.0002336794 New energy: -10089.8744788766 LBFGS step = 0.000233679 Function value and RMS = -10089.8744788766 0.0002053073 after 3812 LBFGS steps Proposed step size: 0.0000877418 New energy: -10089.8744789651 LBFGS step = 0.000087742 Function value and RMS = -10089.8744789651 0.0001110871 after 3813 LBFGS steps Proposed step size: 0.0000122676 New energy: -10089.8744789371 LBFGS step = 0.000012268 Function value and RMS = -10089.8744789371 0.0000831956 after 3814 LBFGS steps Proposed step size: 0.0001515487 New energy: -10089.8744790303 LBFGS step = 0.000151549 Function value and RMS = -10089.8744790303 0.0001281356 after 3815 LBFGS steps Proposed step size: 0.0002897505 New energy: -10089.8744791457 LBFGS step = 0.000289750 Function value and RMS = -10089.8744791457 0.0001467323 after 3816 LBFGS steps Proposed step size: 0.0008783789 New energy: -10089.8744790116 LBFGS step = 0.000878379 Function value and RMS = -10089.8744790116 0.0006803103 after 3817 LBFGS steps Proposed step size: 0.0002035915 New energy: -10089.8744792202 LBFGS step = 0.000203592 Function value and RMS = -10089.8744792202 0.0001121356 after 3818 LBFGS steps Proposed step size: 0.0000357391 New energy: -10089.8744792230 LBFGS step = 0.000035739 Function value and RMS = -10089.8744792230 0.0000878803 after 3819 LBFGS steps Proposed step size: 0.0002287210 New energy: -10089.8744793329 LBFGS step = 0.000228721 Function value and RMS = -10089.8744793329 0.0001165843 after 3820 LBFGS steps Proposed step size: 0.0002716334 New energy: -10089.8744793693 LBFGS step = 0.000271633 Function value and RMS = -10089.8744793693 0.0001546592 after 3821 LBFGS steps Proposed step size: 0.0006768021 New energy: -10089.8744794140 LBFGS step = 0.000676802 Function value and RMS = -10089.8744794140 0.0003212460 after 3822 LBFGS steps Proposed step size: 0.0000928786 New energy: -10089.8744794866 LBFGS step = 0.000092879 Function value and RMS = -10089.8744794866 0.0001009962 after 3823 LBFGS steps Proposed step size: 0.0000255930 New energy: -10089.8744795676 LBFGS step = 0.000025593 Function value and RMS = -10089.8744795676 0.0001005540 after 3824 LBFGS steps Proposed step size: 0.0001023480 New energy: -10089.8744796272 LBFGS step = 0.000102348 Function value and RMS = -10089.8744796272 0.0001308594 after 3825 LBFGS steps Proposed step size: 0.0003315697 New energy: -10089.8744796608 LBFGS step = 0.000331570 Function value and RMS = -10089.8744796608 0.0003166291 after 3826 LBFGS steps Proposed step size: 0.0002063697 New energy: -10089.8744797362 LBFGS step = 0.000206370 Function value and RMS = -10089.8744797362 0.0001350606 after 3827 LBFGS steps Proposed step size: 0.0002204956 New energy: -10089.8744798321 LBFGS step = 0.000220496 Function value and RMS = -10089.8744798321 0.0001049952 after 3828 LBFGS steps Proposed step size: 0.0002924840 New energy: -10089.8744798349 LBFGS step = 0.000292484 Function value and RMS = -10089.8744798349 0.0001323950 after 3829 LBFGS steps Proposed step size: 0.0003880905 New energy: -10089.8744798517 LBFGS step = 0.000388091 Function value and RMS = -10089.8744798517 0.0001826559 after 3830 LBFGS steps Proposed step size: 0.0006002908 New energy: -10089.8744799560 LBFGS step = 0.000600291 Function value and RMS = -10089.8744799560 0.0002413784 after 3831 LBFGS steps Proposed step size: 0.0000657433 New energy: -10089.8744800361 LBFGS step = 0.000065743 Function value and RMS = -10089.8744800361 0.0001104717 after 3832 LBFGS steps Proposed step size: 0.0000740975 New energy: -10089.8744801311 LBFGS step = 0.000074098 Function value and RMS = -10089.8744801311 0.0001131310 after 3833 LBFGS steps Proposed step size: 0.0000698008 New energy: -10089.8744801078 LBFGS step = 0.000069801 Function value and RMS = -10089.8744801078 0.0001312450 after 3834 LBFGS steps Proposed step size: 0.0003784154 New energy: -10089.8744801506 LBFGS step = 0.000378415 Function value and RMS = -10089.8744801506 0.0003071019 after 3835 LBFGS steps Proposed step size: 0.0002180281 New energy: -10089.8744802941 LBFGS step = 0.000218028 Function value and RMS = -10089.8744802941 0.0001155721 after 3836 LBFGS steps Proposed step size: 0.0001774550 New energy: -10089.8744802540 LBFGS step = 0.000177455 Function value and RMS = -10089.8744802540 0.0000946546 after 3837 LBFGS steps Proposed step size: 0.0002893754 New energy: -10089.8744803909 LBFGS step = 0.000289375 Function value and RMS = -10089.8744803909 0.0001229781 after 3838 LBFGS steps Proposed step size: 0.0003122888 New energy: -10089.8744803676 LBFGS step = 0.000312289 Function value and RMS = -10089.8744803676 0.0001578598 after 3839 LBFGS steps Proposed step size: 0.0005204788 New energy: -10089.8744803956 LBFGS step = 0.000520479 Function value and RMS = -10089.8744803956 0.0002492052 after 3840 LBFGS steps Proposed step size: 0.0000860948 New energy: -10089.8744804421 LBFGS step = 0.000086095 Function value and RMS = -10089.8744804421 0.0001013687 after 3841 LBFGS steps Proposed step size: 0.0000964430 New energy: -10089.8744805772 LBFGS step = 0.000096443 Function value and RMS = -10089.8744805772 0.0001032918 after 3842 LBFGS steps Proposed step size: 0.0000341188 New energy: -10089.8744804859 LBFGS step = 0.000034119 Function value and RMS = -10089.8744804859 0.0001283677 after 3843 LBFGS steps Proposed step size: 0.0002961382 New energy: -10089.8744806116 LBFGS step = 0.000296138 Function value and RMS = -10089.8744806116 0.0002326721 after 3844 LBFGS steps Proposed step size: 0.0003614736 New energy: -10089.8744807150 LBFGS step = 0.000361474 Function value and RMS = -10089.8744807150 0.0001315306 after 3845 LBFGS steps Proposed step size: 0.0002549129 New energy: -10089.8744807253 LBFGS step = 0.000254913 Function value and RMS = -10089.8744807253 0.0000942471 after 3846 LBFGS steps Proposed step size: 0.0003865399 New energy: -10089.8744807616 LBFGS step = 0.000386540 Function value and RMS = -10089.8744807616 0.0001288483 after 3847 LBFGS steps Proposed step size: 0.0002186917 New energy: -10089.8744808109 LBFGS step = 0.000218692 Function value and RMS = -10089.8744808109 0.0001804796 after 3848 LBFGS steps Proposed step size: 0.0000933440 New energy: -10089.8744809059 LBFGS step = 0.000093344 Function value and RMS = -10089.8744809059 0.0001380037 after 3849 LBFGS steps Proposed step size: 0.0001604522 New energy: -10089.8744809069 LBFGS step = 0.000160452 Function value and RMS = -10089.8744809069 0.0001720568 after 3850 LBFGS steps Proposed step size: 0.0000763257 New energy: -10089.8744809525 LBFGS step = 0.000076326 Function value and RMS = -10089.8744809525 0.0001653691 after 3851 LBFGS steps Proposed step size: 0.0000354870 New energy: -10089.8744810028 LBFGS step = 0.000035487 Function value and RMS = -10089.8744810028 0.0001240761 after 3852 LBFGS steps Proposed step size: 0.0003599186 New energy: -10089.8744810643 LBFGS step = 0.000359919 Function value and RMS = -10089.8744810643 0.0001018229 after 3853 LBFGS steps Proposed step size: 0.0002370500 New energy: -10089.8744811108 LBFGS step = 0.000237050 Function value and RMS = -10089.8744811108 0.0001502937 after 3854 LBFGS steps Proposed step size: 0.0002858067 New energy: -10089.8744811621 LBFGS step = 0.000285807 Function value and RMS = -10089.8744811621 0.0001234297 after 3855 LBFGS steps Proposed step size: 0.0004553134 New energy: -10089.8744812431 LBFGS step = 0.000455313 Function value and RMS = -10089.8744812431 0.0002566376 after 3856 LBFGS steps Proposed step size: 0.0001620573 New energy: -10089.8744812971 LBFGS step = 0.000162057 Function value and RMS = -10089.8744812971 0.0001034384 after 3857 LBFGS steps Proposed step size: 0.0000881103 New energy: -10089.8744813092 LBFGS step = 0.000088110 Function value and RMS = -10089.8744813092 0.0000916446 after 3858 LBFGS steps Proposed step size: 0.0000390952 New energy: -10089.8744813986 LBFGS step = 0.000039095 Function value and RMS = -10089.8744813986 0.0001962649 after 3859 LBFGS steps Proposed step size: 0.0002824854 New energy: -10089.8744814498 LBFGS step = 0.000282485 Function value and RMS = -10089.8744814498 0.0001533938 after 3860 LBFGS steps Proposed step size: 0.0001890971 New energy: -10089.8744814890 LBFGS step = 0.000189097 Function value and RMS = -10089.8744814890 0.0000989693 after 3861 LBFGS steps Proposed step size: 0.0004833866 New energy: -10089.8744815765 LBFGS step = 0.000483387 Function value and RMS = -10089.8744815765 0.0000956480 after 3862 LBFGS steps Proposed step size: 0.0002818581 New energy: -10089.8744815653 LBFGS step = 0.000281858 Function value and RMS = -10089.8744815653 0.0001833332 after 3863 LBFGS steps Proposed step size: 0.0000719058 New energy: -10089.8744815942 LBFGS step = 0.000071906 Function value and RMS = -10089.8744815942 0.0001210388 after 3864 LBFGS steps Proposed step size: 0.0000755001 New energy: -10089.8744816668 LBFGS step = 0.000075500 Function value and RMS = -10089.8744816668 0.0000955697 after 3865 LBFGS steps Proposed step size: 0.0000965016 New energy: -10089.8744817208 LBFGS step = 0.000096502 Function value and RMS = -10089.8744817208 0.0001395667 after 3866 LBFGS steps Proposed step size: 0.0001444090 New energy: -10089.8744818186 LBFGS step = 0.000144409 Function value and RMS = -10089.8744818186 0.0001127904 after 3867 LBFGS steps Proposed step size: 0.0003401071 New energy: -10089.8744818391 LBFGS step = 0.000340107 Function value and RMS = -10089.8744818391 0.0001569276 after 3868 LBFGS steps Proposed step size: 0.0004305767 New energy: -10089.8744818801 LBFGS step = 0.000430577 Function value and RMS = -10089.8744818801 0.0001692654 after 3869 LBFGS steps Proposed step size: 0.0000198765 New energy: -10089.8744819136 LBFGS step = 0.000019877 Function value and RMS = -10089.8744819136 0.0000949030 after 3870 LBFGS steps Proposed step size: 0.0000544396 New energy: -10089.8744819388 LBFGS step = 0.000054440 Function value and RMS = -10089.8744819388 0.0000906133 after 3871 LBFGS steps Proposed step size: 0.0001413567 New energy: -10089.8744819667 LBFGS step = 0.000141357 Function value and RMS = -10089.8744819667 0.0001233143 after 3872 LBFGS steps Proposed step size: 0.0003176177 New energy: -10089.8744820384 LBFGS step = 0.000317618 Function value and RMS = -10089.8744820384 0.0001898105 after 3873 LBFGS steps Proposed step size: 0.0001179704 New energy: -10089.8744820403 LBFGS step = 0.000117970 Function value and RMS = -10089.8744820403 0.0000913097 after 3874 LBFGS steps Proposed step size: 0.0000936894 New energy: -10089.8744820990 LBFGS step = 0.000093689 Function value and RMS = -10089.8744820990 0.0000913208 after 3875 LBFGS steps Proposed step size: 0.0001428411 New energy: -10089.8744821316 LBFGS step = 0.000142841 Function value and RMS = -10089.8744821316 0.0001116966 after 3876 LBFGS steps Proposed step size: 0.0003362781 New energy: -10089.8744821902 LBFGS step = 0.000336278 Function value and RMS = -10089.8744821902 0.0002749435 after 3877 LBFGS steps Proposed step size: 0.0000776980 New energy: -10089.8744822908 LBFGS step = 0.000077698 Function value and RMS = -10089.8744822908 0.0001097632 after 3878 LBFGS steps Proposed step size: 0.0000620975 New energy: -10089.8744822750 LBFGS step = 0.000062097 Function value and RMS = -10089.8744822750 0.0000870196 after 3879 LBFGS steps Proposed step size: 0.0001231870 New energy: -10089.8744823402 LBFGS step = 0.000123187 Function value and RMS = -10089.8744823402 0.0001035430 after 3880 LBFGS steps Proposed step size: 0.0002563466 New energy: -10089.8744823812 LBFGS step = 0.000256347 Function value and RMS = -10089.8744823812 0.0001795601 after 3881 LBFGS steps Proposed step size: 0.0002970110 New energy: -10089.8744823905 LBFGS step = 0.000297011 Function value and RMS = -10089.8744823905 0.0001098205 after 3882 LBFGS steps Proposed step size: 0.0001549720 New energy: -10089.8744824948 LBFGS step = 0.000154972 Function value and RMS = -10089.8744824948 0.0000909335 after 3883 LBFGS steps Proposed step size: 0.0002523099 New energy: -10089.8744825050 LBFGS step = 0.000252310 Function value and RMS = -10089.8744825050 0.0001685278 after 3884 LBFGS steps Proposed step size: 0.0001396806 New energy: -10089.8744825572 LBFGS step = 0.000139681 Function value and RMS = -10089.8744825572 0.0001386218 after 3885 LBFGS steps Proposed step size: 0.0000985933 New energy: -10089.8744826298 LBFGS step = 0.000098593 Function value and RMS = -10089.8744826298 0.0001203387 after 3886 LBFGS steps Proposed step size: 0.0002903403 New energy: -10089.8744826866 LBFGS step = 0.000290340 Function value and RMS = -10089.8744826866 0.0001737607 after 3887 LBFGS steps Proposed step size: 0.0002076042 New energy: -10089.8744827919 LBFGS step = 0.000207604 Function value and RMS = -10089.8744827919 0.0001632914 after 3888 LBFGS steps Proposed step size: 0.0000419972 New energy: -10089.8744827081 LBFGS step = 0.000041997 Function value and RMS = -10089.8744827081 0.0001135100 after 3889 LBFGS steps Proposed step size: 0.0002367029 New energy: -10089.8744828207 LBFGS step = 0.000236703 Function value and RMS = -10089.8744828207 0.0001041883 after 3890 LBFGS steps Proposed step size: 0.0001557896 New energy: -10089.8744828328 LBFGS step = 0.000155790 Function value and RMS = -10089.8744828328 0.0001243685 after 3891 LBFGS steps Proposed step size: 0.0003705780 New energy: -10089.8744828962 LBFGS step = 0.000370578 Function value and RMS = -10089.8744828962 0.0001228654 after 3892 LBFGS steps Proposed step size: 0.0001829282 New energy: -10089.8744828720 LBFGS step = 0.000182928 Function value and RMS = -10089.8744828720 0.0001906694 after 3893 LBFGS steps Proposed step size: 0.0000288951 New energy: -10089.8744830461 LBFGS step = 0.000028895 Function value and RMS = -10089.8744830461 0.0001104933 after 3894 LBFGS steps Proposed step size: 0.0000594166 New energy: -10089.8744830023 LBFGS step = 0.000059417 Function value and RMS = -10089.8744830023 0.0000899905 after 3895 LBFGS steps Proposed step size: 0.0001267281 New energy: -10089.8744830750 LBFGS step = 0.000126728 Function value and RMS = -10089.8744830750 0.0001081118 after 3896 LBFGS steps Proposed step size: 0.0003515487 New energy: -10089.8744831132 LBFGS step = 0.000351549 Function value and RMS = -10089.8744831132 0.0002175794 after 3897 LBFGS steps Proposed step size: 0.0001172650 New energy: -10089.8744831709 LBFGS step = 0.000117265 Function value and RMS = -10089.8744831709 0.0001037632 after 3898 LBFGS steps Proposed step size: 0.0000780741 New energy: -10089.8744831793 LBFGS step = 0.000078074 Function value and RMS = -10089.8744831793 0.0000957769 after 3899 LBFGS steps Proposed step size: 0.0001567345 New energy: -10089.8744832994 LBFGS step = 0.000156735 Function value and RMS = -10089.8744832994 0.0001148901 after 3900 LBFGS steps Proposed step size: 0.0002644808 New energy: -10089.8744832659 LBFGS step = 0.000264481 Function value and RMS = -10089.8744832659 0.0002260057 after 3901 LBFGS steps Proposed step size: 0.0001518744 New energy: -10089.8744833097 LBFGS step = 0.000151874 Function value and RMS = -10089.8744833097 0.0001133783 after 3902 LBFGS steps Proposed step size: 0.0001205089 New energy: -10089.8744833879 LBFGS step = 0.000120509 Function value and RMS = -10089.8744833879 0.0000893257 after 3903 LBFGS steps Proposed step size: 0.0001437145 New energy: -10089.8744834354 LBFGS step = 0.000143714 Function value and RMS = -10089.8744834354 0.0001132439 after 3904 LBFGS steps Proposed step size: 0.0002828569 New energy: -10089.8744834345 LBFGS step = 0.000282857 Function value and RMS = -10089.8744834345 0.0002038312 after 3905 LBFGS steps Proposed step size: 0.0001499037 New energy: -10089.8744835397 LBFGS step = 0.000149904 Function value and RMS = -10089.8744835397 0.0001098929 after 3906 LBFGS steps Proposed step size: 0.0001164003 New energy: -10089.8744835220 LBFGS step = 0.000116400 Function value and RMS = -10089.8744835220 0.0000892980 after 3907 LBFGS steps Proposed step size: 0.0001387101 New energy: -10089.8744835686 LBFGS step = 0.000138710 Function value and RMS = -10089.8744835686 0.0001160531 after 3908 LBFGS steps Proposed step size: 0.0002234492 New energy: -10089.8744835788 LBFGS step = 0.000223449 Function value and RMS = -10089.8744835788 0.0001748887 after 3909 LBFGS steps Proposed step size: 0.0001009463 New energy: -10089.8744836198 LBFGS step = 0.000100946 Function value and RMS = -10089.8744836198 0.0001053838 after 3910 LBFGS steps Proposed step size: 0.0001435936 New energy: -10089.8744837586 LBFGS step = 0.000143594 Function value and RMS = -10089.8744837586 0.0000968869 after 3911 LBFGS steps Proposed step size: 0.0001342249 New energy: -10089.8744838145 LBFGS step = 0.000134225 Function value and RMS = -10089.8744838145 0.0001207467 after 3912 LBFGS steps Proposed step size: 0.0002930274 New energy: -10089.8744837698 LBFGS step = 0.000293027 Function value and RMS = -10089.8744837698 0.0001513912 after 3913 LBFGS steps Proposed step size: 0.0001603075 New energy: -10089.8744838331 LBFGS step = 0.000160308 Function value and RMS = -10089.8744838331 0.0001179986 after 3914 LBFGS steps Proposed step size: 0.0000908892 New energy: -10089.8744838675 LBFGS step = 0.000090889 Function value and RMS = -10089.8744838675 0.0000954458 after 3915 LBFGS steps Proposed step size: 0.0001118663 New energy: -10089.8744839374 LBFGS step = 0.000111866 Function value and RMS = -10089.8744839374 0.0001026609 after 3916 LBFGS steps Proposed step size: 0.0002212734 New energy: -10089.8744838974 LBFGS step = 0.000221273 Function value and RMS = -10089.8744838974 0.0001828294 after 3917 LBFGS steps Proposed step size: 0.0001370818 New energy: -10089.8744839681 LBFGS step = 0.000137082 Function value and RMS = -10089.8744839681 0.0001025077 after 3918 LBFGS steps Proposed step size: 0.0001553558 New energy: -10089.8744840119 LBFGS step = 0.000155356 Function value and RMS = -10089.8744840119 0.0000930800 after 3919 LBFGS steps Proposed step size: 0.0001522118 New energy: -10089.8744839849 LBFGS step = 0.000152212 Function value and RMS = -10089.8744839849 0.0001155558 after 3920 LBFGS steps Proposed step size: 0.0003210344 New energy: -10089.8744841078 LBFGS step = 0.000321034 Function value and RMS = -10089.8744841078 0.0001851328 after 3921 LBFGS steps Proposed step size: 0.0000879527 New energy: -10089.8744841479 LBFGS step = 0.000087953 Function value and RMS = -10089.8744841479 0.0000974976 after 3922 LBFGS steps Proposed step size: 0.0000720270 New energy: -10089.8744841591 LBFGS step = 0.000072027 Function value and RMS = -10089.8744841591 0.0000944168 after 3923 LBFGS steps Proposed step size: 0.0001100817 New energy: -10089.8744841423 LBFGS step = 0.000110082 Function value and RMS = -10089.8744841423 0.0001127640 after 3924 LBFGS steps Proposed step size: 0.0002991486 New energy: -10089.8744842103 LBFGS step = 0.000299149 Function value and RMS = -10089.8744842103 0.0002257828 after 3925 LBFGS steps Proposed step size: 0.0000743247 New energy: -10089.8744842857 LBFGS step = 0.000074325 Function value and RMS = -10089.8744842857 0.0000936298 after 3926 LBFGS steps Proposed step size: 0.0000822920 New energy: -10089.8744842447 LBFGS step = 0.000082292 Function value and RMS = -10089.8744842447 0.0000841374 after 3927 LBFGS steps Proposed step size: 0.0001220771 New energy: -10089.8744843090 LBFGS step = 0.000122077 Function value and RMS = -10089.8744843090 0.0000989643 after 3928 LBFGS steps Proposed step size: 0.0002139992 New energy: -10089.8744843621 LBFGS step = 0.000213999 Function value and RMS = -10089.8744843621 0.0001399168 after 3929 LBFGS steps Proposed step size: 0.0003235690 New energy: -10089.8744844915 LBFGS step = 0.000323569 Function value and RMS = -10089.8744844915 0.0001572490 after 3930 LBFGS steps Proposed step size: 0.0000187130 New energy: -10089.8744844683 LBFGS step = 0.000018713 Function value and RMS = -10089.8744844683 0.0000783016 after 3931 LBFGS steps Proposed step size: 0.0000133653 New energy: -10089.8744844813 LBFGS step = 0.000013365 Function value and RMS = -10089.8744844813 0.0000947328 after 3932 LBFGS steps Proposed step size: 0.0000996068 New energy: -10089.8744844524 LBFGS step = 0.000099607 Function value and RMS = -10089.8744844524 0.0001162514 after 3933 LBFGS steps Proposed step size: 0.0003202980 New energy: -10089.8744844534 LBFGS step = 0.000320298 Function value and RMS = -10089.8744844534 0.0002882924 after 3934 LBFGS steps Proposed step size: 0.0000897719 New energy: -10089.8744845474 LBFGS step = 0.000089772 Function value and RMS = -10089.8744845474 0.0000910140 after 3935 LBFGS steps Proposed step size: 0.0000807713 New energy: -10089.8744846340 LBFGS step = 0.000080771 Function value and RMS = -10089.8744846340 0.0000743197 after 3936 LBFGS steps Proposed step size: 0.0001516563 New energy: -10089.8744846117 LBFGS step = 0.000151656 Function value and RMS = -10089.8744846117 0.0000968476 after 3937 LBFGS steps Proposed step size: 0.0001885995 New energy: -10089.8744845977 LBFGS step = 0.000188600 Function value and RMS = -10089.8744845977 0.0001158198 after 3938 LBFGS steps Proposed step size: 0.0003463278 New energy: -10089.8744846424 LBFGS step = 0.000346328 Function value and RMS = -10089.8744846424 0.0002202094 after 3939 LBFGS steps Proposed step size: 0.0000525159 New energy: -10089.8744847039 LBFGS step = 0.000052516 Function value and RMS = -10089.8744847039 0.0000753208 after 3940 LBFGS steps Proposed step size: 0.0000266210 New energy: -10089.8744846974 LBFGS step = 0.000026621 Function value and RMS = -10089.8744846974 0.0000774453 after 3941 LBFGS steps Proposed step size: 0.0000523453 New energy: -10089.8744847327 LBFGS step = 0.000052345 Function value and RMS = -10089.8744847327 0.0001010246 after 3942 LBFGS steps Proposed step size: 0.0001969484 New energy: -10089.8744847998 LBFGS step = 0.000196948 Function value and RMS = -10089.8744847998 0.0001829030 after 3943 LBFGS steps Proposed step size: 0.0002013291 New energy: -10089.8744848175 LBFGS step = 0.000201329 Function value and RMS = -10089.8744848175 0.0000908388 after 3944 LBFGS steps Proposed step size: 0.0001436144 New energy: -10089.8744849144 LBFGS step = 0.000143614 Function value and RMS = -10089.8744849144 0.0000725222 after 3945 LBFGS steps Proposed step size: 0.0001962138 New energy: -10089.8744848259 LBFGS step = 0.000196214 Function value and RMS = -10089.8744848259 0.0001063568 after 3946 LBFGS steps Proposed step size: 0.0001806655 New energy: -10089.8744849637 LBFGS step = 0.000180665 Function value and RMS = -10089.8744849637 0.0001577629 after 3947 LBFGS steps Proposed step size: 0.0000761319 New energy: -10089.8744849935 LBFGS step = 0.000076132 Function value and RMS = -10089.8744849935 0.0001031878 after 3948 LBFGS steps Proposed step size: 0.0000837630 New energy: -10089.8744849982 LBFGS step = 0.000083763 Function value and RMS = -10089.8744849982 0.0000842237 after 3949 LBFGS steps Proposed step size: 0.0000726644 New energy: -10089.8744849879 LBFGS step = 0.000072664 Function value and RMS = -10089.8744849879 0.0001124602 after 3950 LBFGS steps Proposed step size: 0.0001415714 New energy: -10089.8744850783 LBFGS step = 0.000141571 Function value and RMS = -10089.8744850783 0.0001065113 after 3951 LBFGS steps Proposed step size: 0.0002521408 New energy: -10089.8744850568 LBFGS step = 0.000252141 Function value and RMS = -10089.8744850568 0.0001459388 after 3952 LBFGS steps Proposed step size: 0.0001999922 New energy: -10089.8744850922 LBFGS step = 0.000199992 Function value and RMS = -10089.8744850922 0.0000872996 after 3953 LBFGS steps Proposed step size: 0.0000600368 New energy: -10089.8744851202 LBFGS step = 0.000060037 Function value and RMS = -10089.8744851202 0.0000835348 after 3954 LBFGS steps Proposed step size: 0.0001284309 New energy: -10089.8744851379 LBFGS step = 0.000128431 Function value and RMS = -10089.8744851379 0.0001201515 after 3955 LBFGS steps Proposed step size: 0.0001660894 New energy: -10089.8744852226 LBFGS step = 0.000166089 Function value and RMS = -10089.8744852226 0.0001519290 after 3956 LBFGS steps Proposed step size: 0.0000229788 New energy: -10089.8744852794 LBFGS step = 0.000022979 Function value and RMS = -10089.8744852794 0.0000878855 after 3957 LBFGS steps Proposed step size: 0.0000987603 New energy: -10089.8744852226 LBFGS step = 0.000098760 Function value and RMS = -10089.8744852226 0.0000829231 after 3958 LBFGS steps Proposed step size: 0.0001182332 New energy: -10089.8744852869 LBFGS step = 0.000118233 Function value and RMS = -10089.8744852869 0.0000990705 after 3959 LBFGS steps Proposed step size: 0.0003415167 New energy: -10089.8744853744 LBFGS step = 0.000341517 Function value and RMS = -10089.8744853744 0.0002095547 after 3960 LBFGS steps Proposed step size: 0.0000883824 New energy: -10089.8744853800 LBFGS step = 0.000088382 Function value and RMS = -10089.8744853800 0.0000865747 after 3961 LBFGS steps Proposed step size: 0.0000159464 New energy: -10089.8744853968 LBFGS step = 0.000015946 Function value and RMS = -10089.8744853968 0.0000773087 after 3962 LBFGS steps Proposed step size: 0.0000842286 New energy: -10089.8744853800 LBFGS step = 0.000084229 Function value and RMS = -10089.8744853800 0.0000958011 after 3963 LBFGS steps Proposed step size: 0.0002286214 New energy: -10089.8744854517 LBFGS step = 0.000228621 Function value and RMS = -10089.8744854517 0.0002206535 after 3964 LBFGS steps Proposed step size: 0.0000464495 New energy: -10089.8744854257 LBFGS step = 0.000046450 Function value and RMS = -10089.8744854257 0.0000996319 after 3965 LBFGS steps Proposed step size: 0.0000988196 New energy: -10089.8744854638 LBFGS step = 0.000098820 Function value and RMS = -10089.8744854638 0.0000744400 after 3966 LBFGS steps Proposed step size: 0.0001258337 New energy: -10089.8744855849 LBFGS step = 0.000125834 Function value and RMS = -10089.8744855849 0.0000914340 after 3967 LBFGS steps Proposed step size: 0.0002109306 New energy: -10089.8744855542 LBFGS step = 0.000210931 Function value and RMS = -10089.8744855542 0.0001126348 after 3968 LBFGS steps Proposed step size: 0.0004086594 New energy: -10089.8744855607 LBFGS step = 0.000408659 Function value and RMS = -10089.8744855607 0.0002983226 after 3969 LBFGS steps Proposed step size: 0.0001193803 New energy: -10089.8744855905 LBFGS step = 0.000119380 Function value and RMS = -10089.8744855905 0.0000712706 after 3970 LBFGS steps Proposed step size: 0.0000223051 New energy: -10089.8744856678 LBFGS step = 0.000022305 Function value and RMS = -10089.8744856678 0.0000624224 after 3971 LBFGS steps Proposed step size: 0.0000477976 New energy: -10089.8744856771 LBFGS step = 0.000047798 Function value and RMS = -10089.8744856771 0.0000865434 after 3972 LBFGS steps Proposed step size: 0.0001422487 New energy: -10089.8744857302 LBFGS step = 0.000142249 Function value and RMS = -10089.8744857302 0.0001471370 after 3973 LBFGS steps Proposed step size: 0.0002201119 New energy: -10089.8744856883 LBFGS step = 0.000220112 Function value and RMS = -10089.8744856883 0.0000962333 after 3974 LBFGS steps Proposed step size: 0.0001500716 New energy: -10089.8744857442 LBFGS step = 0.000150072 Function value and RMS = -10089.8744857442 0.0000730899 after 3975 LBFGS steps Proposed step size: 0.0002333559 New energy: -10089.8744857432 LBFGS step = 0.000233356 Function value and RMS = -10089.8744857432 0.0001298481 after 3976 LBFGS steps Proposed step size: 0.0000809370 New energy: -10089.8744858485 LBFGS step = 0.000080937 Function value and RMS = -10089.8744858485 0.0001062715 after 3977 LBFGS steps Proposed step size: 0.0000269565 New energy: -10089.8744858671 LBFGS step = 0.000026957 Function value and RMS = -10089.8744858671 0.0000884145 after 3978 LBFGS steps Proposed step size: 0.0000901488 New energy: -10089.8744858271 LBFGS step = 0.000090149 Function value and RMS = -10089.8744858271 0.0001204538 after 3979 LBFGS steps Proposed step size: 0.0001114126 New energy: -10089.8744858094 LBFGS step = 0.000111413 Function value and RMS = -10089.8744858094 0.0001410952 after 3980 LBFGS steps Proposed step size: 0.0000415443 New energy: -10089.8744860226 LBFGS step = 0.000041544 Function value and RMS = -10089.8744860226 0.0000934513 after 3981 LBFGS steps Proposed step size: 0.0001934007 New energy: -10089.8744859397 LBFGS step = 0.000193401 Function value and RMS = -10089.8744859397 0.0000762442 after 3982 LBFGS steps Proposed step size: 0.0000992827 New energy: -10089.8744860170 LBFGS step = 0.000099283 Function value and RMS = -10089.8744860170 0.0000848450 after 3983 LBFGS steps Proposed step size: 0.0003444888 New energy: -10089.8744859556 LBFGS step = 0.000344489 Function value and RMS = -10089.8744859556 0.0002756611 after 3984 LBFGS steps Proposed step size: 0.0000105038 New energy: -10089.8744860198 LBFGS step = 0.000010504 Function value and RMS = -10089.8744860198 0.0000767818 after 3985 LBFGS steps Proposed step size: 0.0000282130 New energy: -10089.8744860953 LBFGS step = 0.000028213 Function value and RMS = -10089.8744860953 0.0000652498 after 3986 LBFGS steps Proposed step size: 0.0000425400 New energy: -10089.8744859984 LBFGS step = 0.000042540 Function value and RMS = -10089.8744859984 0.0000817144 after 3987 LBFGS steps Proposed step size: 0.0001651077 New energy: -10089.8744860878 LBFGS step = 0.000165108 Function value and RMS = -10089.8744860878 0.0001799580 after 3988 LBFGS steps Proposed step size: 0.0001112243 New energy: -10089.8744861092 LBFGS step = 0.000111224 Function value and RMS = -10089.8744861092 0.0000874758 after 3989 LBFGS steps Proposed step size: 0.0001296319 New energy: -10089.8744861390 LBFGS step = 0.000129632 Function value and RMS = -10089.8744861390 0.0000662681 after 3990 LBFGS steps Proposed step size: 0.0001349150 New energy: -10089.8744861465 LBFGS step = 0.000134915 Function value and RMS = -10089.8744861465 0.0000856824 after 3991 LBFGS steps Proposed step size: 0.0001946462 New energy: -10089.8744862098 LBFGS step = 0.000194646 Function value and RMS = -10089.8744862098 0.0001395127 after 3992 LBFGS steps Proposed step size: 0.0001163412 New energy: -10089.8744862480 LBFGS step = 0.000116341 Function value and RMS = -10089.8744862480 0.0000909813 after 3993 LBFGS steps Proposed step size: 0.0000407277 New energy: -10089.8744861996 LBFGS step = 0.000040728 Function value and RMS = -10089.8744861996 0.0000717745 after 3994 LBFGS steps Proposed step size: 0.0000501470 New energy: -10089.8744862322 LBFGS step = 0.000050147 Function value and RMS = -10089.8744862322 0.0001072484 after 3995 LBFGS steps Proposed step size: 0.0000957819 New energy: -10089.8744863020 LBFGS step = 0.000095782 Function value and RMS = -10089.8744863020 0.0001017861 after 3996 LBFGS steps Proposed step size: 0.0001155283 New energy: -10089.8744862247 LBFGS step = 0.000115528 Function value and RMS = -10089.8744862247 0.0000851080 after 3997 LBFGS steps Proposed step size: 0.0002592893 New energy: -10089.8744863421 LBFGS step = 0.000259289 Function value and RMS = -10089.8744863421 0.0001503470 after 3998 LBFGS steps Proposed step size: 0.0001557034 New energy: -10089.8744864166 LBFGS step = 0.000155703 Function value and RMS = -10089.8744864166 0.0000937646 after 3999 LBFGS steps Proposed step size: 0.0000129668 New energy: -10089.8744864417 LBFGS step = 0.000012967 Function value and RMS = -10089.8744864417 0.0000774691 after 4000 LBFGS steps Proposed step size: 0.0001166374 New energy: -10089.8744864520 LBFGS step = 0.000116637 Function value and RMS = -10089.8744864520 0.0001160252 after 4001 LBFGS steps Proposed step size: 0.0001567469 New energy: -10089.8744864799 LBFGS step = 0.000156747 Function value and RMS = -10089.8744864799 0.0001684953 after 4002 LBFGS steps Proposed step size: 0.0000037407 New energy: -10089.8744864902 LBFGS step = 0.000003741 Function value and RMS = -10089.8744864902 0.0000841388 after 4003 LBFGS steps Proposed step size: 0.0000751752 New energy: -10089.8744865237 LBFGS step = 0.000075175 Function value and RMS = -10089.8744865237 0.0000640323 after 4004 LBFGS steps Proposed step size: 0.0001434279 New energy: -10089.8744866159 LBFGS step = 0.000143428 Function value and RMS = -10089.8744866159 0.0000884806 after 4005 LBFGS steps Proposed step size: 0.0001986998 New energy: -10089.8744865973 LBFGS step = 0.000198700 Function value and RMS = -10089.8744865973 0.0001104275 after 4006 LBFGS steps Proposed step size: 0.0004628129 New energy: -10089.8744865460 LBFGS step = 0.000462813 Function value and RMS = -10089.8744865460 0.0002370593 after 4007 LBFGS steps Proposed step size: 0.0000956082 New energy: -10089.8744866168 LBFGS step = 0.000095608 Function value and RMS = -10089.8744866168 0.0000688696 after 4008 LBFGS steps Proposed step size: 0.0000266886 New energy: -10089.8744866168 LBFGS step = 0.000026689 Function value and RMS = -10089.8744866168 0.0000700370 after 4009 LBFGS steps Proposed step size: 0.0000566351 New energy: -10089.8744867304 LBFGS step = 0.000056635 Function value and RMS = -10089.8744867304 0.0000881056 after 4010 LBFGS steps Proposed step size: 0.0002171208 New energy: -10089.8744866168 LBFGS step = 0.000217121 Function value and RMS = -10089.8744866168 0.0002441489 after 4011 LBFGS steps Proposed step size: 0.0001048688 New energy: -10089.8744868087 LBFGS step = 0.000104869 Function value and RMS = -10089.8744868087 0.0000860874 after 4012 LBFGS steps Proposed step size: 0.0001103264 New energy: -10089.8744867537 LBFGS step = 0.000110326 Function value and RMS = -10089.8744867537 0.0000604875 after 4013 LBFGS steps Proposed step size: 0.0001518436 New energy: -10089.8744868357 LBFGS step = 0.000151844 Function value and RMS = -10089.8744868357 0.0000756777 after 4014 LBFGS steps Proposed step size: 0.0001631474 New energy: -10089.8744867994 LBFGS step = 0.000163147 Function value and RMS = -10089.8744867994 0.0000889083 after 4015 LBFGS steps Proposed step size: 0.0004069485 New energy: -10089.8744867612 LBFGS step = 0.000406948 Function value and RMS = -10089.8744867612 0.0003422227 after 4016 LBFGS steps Proposed step size: 0.0001053359 New energy: -10089.8744869232 LBFGS step = 0.000105336 Function value and RMS = -10089.8744869232 0.0000744095 after 4017 LBFGS steps Proposed step size: 0.0000362972 New energy: -10089.8744868627 LBFGS step = 0.000036297 Function value and RMS = -10089.8744868627 0.0000590591 after 4018 LBFGS steps Proposed step size: 0.0000341427 New energy: -10089.8744868869 LBFGS step = 0.000034143 Function value and RMS = -10089.8744868869 0.0000771726 after 4019 LBFGS steps Proposed step size: 0.0001407790 New energy: -10089.8744869875 LBFGS step = 0.000140779 Function value and RMS = -10089.8744869875 0.0001152894 after 4020 LBFGS steps Proposed step size: 0.0003216789 New energy: -10089.8744869642 LBFGS step = 0.000321679 Function value and RMS = -10089.8744869642 0.0001326870 after 4021 LBFGS steps Proposed step size: 0.0001064850 New energy: -10089.8744870666 LBFGS step = 0.000106485 Function value and RMS = -10089.8744870666 0.0000715021 after 4022 LBFGS steps Proposed step size: 0.0001426646 New energy: -10089.8744870834 LBFGS step = 0.000142665 Function value and RMS = -10089.8744870834 0.0000855673 after 4023 LBFGS steps Proposed step size: 0.0001186124 New energy: -10089.8744870620 LBFGS step = 0.000118612 Function value and RMS = -10089.8744870620 0.0001019334 after 4024 LBFGS steps Proposed step size: 0.0002892964 New energy: -10089.8744870536 LBFGS step = 0.000289296 Function value and RMS = -10089.8744870536 0.0002042646 after 4025 LBFGS steps Proposed step size: 0.0000297856 New energy: -10089.8744871123 LBFGS step = 0.000029786 Function value and RMS = -10089.8744871123 0.0000761488 after 4026 LBFGS steps Proposed step size: 0.0000130017 New energy: -10089.8744871235 LBFGS step = 0.000013002 Function value and RMS = -10089.8744871235 0.0000728624 after 4027 LBFGS steps Proposed step size: 0.0000666778 New energy: -10089.8744871626 LBFGS step = 0.000066678 Function value and RMS = -10089.8744871626 0.0000941336 after 4028 LBFGS steps Proposed step size: 0.0002056357 New energy: -10089.8744870955 LBFGS step = 0.000205636 Function value and RMS = -10089.8744870955 0.0001658074 after 4029 LBFGS steps Proposed step size: 0.0001807408 New energy: -10089.8744872445 LBFGS step = 0.000180741 Function value and RMS = -10089.8744872445 0.0000877775 after 4030 LBFGS steps Proposed step size: 0.0001453202 New energy: -10089.8744872240 LBFGS step = 0.000145320 Function value and RMS = -10089.8744872240 0.0000689125 after 4031 LBFGS steps Proposed step size: 0.0001641103 New energy: -10089.8744873386 LBFGS step = 0.000164110 Function value and RMS = -10089.8744873386 0.0000972967 after 4032 LBFGS steps Proposed step size: 0.0001816328 New energy: -10089.8744872678 LBFGS step = 0.000181633 Function value and RMS = -10089.8744872678 0.0001482576 after 4033 LBFGS steps Proposed step size: 0.0000640561 New energy: -10089.8744873833 LBFGS step = 0.000064056 Function value and RMS = -10089.8744873833 0.0000930259 after 4034 LBFGS steps Proposed step size: 0.0000600162 New energy: -10089.8744873833 LBFGS step = 0.000060016 Function value and RMS = -10089.8744873833 0.0000776874 after 4035 LBFGS steps Proposed step size: 0.0000665732 New energy: -10089.8744873330 LBFGS step = 0.000066573 Function value and RMS = -10089.8744873330 0.0001011351 after 4036 LBFGS steps Proposed step size: 0.0001581666 New energy: -10089.8744873814 LBFGS step = 0.000158167 Function value and RMS = -10089.8744873814 0.0001083705 after 4037 LBFGS steps Proposed step size: 0.0001869498 New energy: -10089.8744874345 LBFGS step = 0.000186950 Function value and RMS = -10089.8744874345 0.0001202991 after 4038 LBFGS steps Proposed step size: 0.0001849373 New energy: -10089.8744874671 LBFGS step = 0.000184937 Function value and RMS = -10089.8744874671 0.0000901092 after 4039 LBFGS steps Proposed step size: 0.0001303238 New energy: -10089.8744875081 LBFGS step = 0.000130324 Function value and RMS = -10089.8744875081 0.0000886394 after 4040 LBFGS steps Proposed step size: 0.0001322403 New energy: -10089.8744876068 LBFGS step = 0.000132240 Function value and RMS = -10089.8744876068 0.0001168445 after 4041 LBFGS steps Proposed step size: 0.0001756863 New energy: -10089.8744875817 LBFGS step = 0.000175686 Function value and RMS = -10089.8744875817 0.0001096598 after 4042 LBFGS steps Proposed step size: 0.0000509898 New energy: -10089.8744876198 LBFGS step = 0.000050990 Function value and RMS = -10089.8744876198 0.0000771430 after 4043 LBFGS steps Proposed step size: 0.0000934845 New energy: -10089.8744876264 LBFGS step = 0.000093485 Function value and RMS = -10089.8744876264 0.0000906173 after 4044 LBFGS steps Proposed step size: 0.0001453190 New energy: -10089.8744876757 LBFGS step = 0.000145319 Function value and RMS = -10089.8744876757 0.0001269587 after 4045 LBFGS steps Proposed step size: 0.0001958577 New energy: -10089.8744876375 LBFGS step = 0.000195858 Function value and RMS = -10089.8744876375 0.0000971699 after 4046 LBFGS steps Proposed step size: 0.0002713318 New energy: -10089.8744877381 LBFGS step = 0.000271332 Function value and RMS = -10089.8744877381 0.0001551748 after 4047 LBFGS steps Proposed step size: 0.0001239056 New energy: -10089.8744877344 LBFGS step = 0.000123906 Function value and RMS = -10089.8744877344 0.0000949037 after 4048 LBFGS steps Proposed step size: 0.0000525806 New energy: -10089.8744877521 LBFGS step = 0.000052581 Function value and RMS = -10089.8744877521 0.0000882139 after 4049 LBFGS steps Proposed step size: 0.0001604257 New energy: -10089.8744877782 LBFGS step = 0.000160426 Function value and RMS = -10089.8744877782 0.0001301606 after 4050 LBFGS steps Proposed step size: 0.0002585422 New energy: -10089.8744878313 LBFGS step = 0.000258542 Function value and RMS = -10089.8744878313 0.0001788876 after 4051 LBFGS steps Proposed step size: 0.0000351736 New energy: -10089.8744878871 LBFGS step = 0.000035174 Function value and RMS = -10089.8744878871 0.0000981979 after 4052 LBFGS steps Proposed step size: 0.0001408855 New energy: -10089.8744878322 LBFGS step = 0.000140885 Function value and RMS = -10089.8744878322 0.0000811377 after 4053 LBFGS steps Proposed step size: 0.0001529840 New energy: -10089.8744879263 LBFGS step = 0.000152984 Function value and RMS = -10089.8744879263 0.0000923121 after 4054 LBFGS steps Proposed step size: 0.0003196448 New energy: -10089.8744879346 LBFGS step = 0.000319645 Function value and RMS = -10089.8744879346 0.0002073479 after 4055 LBFGS steps Proposed step size: 0.0002248884 New energy: -10089.8744880417 LBFGS step = 0.000224888 Function value and RMS = -10089.8744880417 0.0000871488 after 4056 LBFGS steps Proposed step size: 0.0000530423 New energy: -10089.8744880538 LBFGS step = 0.000053042 Function value and RMS = -10089.8744880538 0.0000734338 after 4057 LBFGS steps Proposed step size: 0.0001199573 New energy: -10089.8744880408 LBFGS step = 0.000119957 Function value and RMS = -10089.8744880408 0.0001032191 after 4058 LBFGS steps Proposed step size: 0.0002460161 New energy: -10089.8744880725 LBFGS step = 0.000246016 Function value and RMS = -10089.8744880725 0.0002335990 after 4059 LBFGS steps Proposed step size: 0.0000226278 New energy: -10089.8744881563 LBFGS step = 0.000022628 Function value and RMS = -10089.8744881563 0.0001019198 after 4060 LBFGS steps Proposed step size: 0.0000979847 New energy: -10089.8744881097 LBFGS step = 0.000097985 Function value and RMS = -10089.8744881097 0.0000748741 after 4061 LBFGS steps Proposed step size: 0.0001644604 New energy: -10089.8744882010 LBFGS step = 0.000164460 Function value and RMS = -10089.8744882010 0.0000972067 after 4062 LBFGS steps Proposed step size: 0.0002495305 New energy: -10089.8744882802 LBFGS step = 0.000249531 Function value and RMS = -10089.8744882802 0.0001051425 after 4063 LBFGS steps Proposed step size: 0.0005083069 New energy: -10089.8744881870 LBFGS step = 0.000508307 Function value and RMS = -10089.8744881870 0.0004935547 after 4064 LBFGS steps Proposed step size: 0.0000374574 New energy: -10089.8744883100 LBFGS step = 0.000037457 Function value and RMS = -10089.8744883100 0.0000972708 after 4065 LBFGS steps Proposed step size: 0.0000058465 New energy: -10089.8744882941 LBFGS step = 0.000005847 Function value and RMS = -10089.8744882941 0.0000661151 after 4066 LBFGS steps Proposed step size: 0.0001013249 New energy: -10089.8744883928 LBFGS step = 0.000101325 Function value and RMS = -10089.8744883928 0.0000836799 after 4067 LBFGS steps Proposed step size: 0.0001782835 New energy: -10089.8744884711 LBFGS step = 0.000178283 Function value and RMS = -10089.8744884711 0.0001148630 after 4068 LBFGS steps Proposed step size: 0.0003328138 New energy: -10089.8744884403 LBFGS step = 0.000332814 Function value and RMS = -10089.8744884403 0.0001361607 after 4069 LBFGS steps Proposed step size: 0.0000881879 New energy: -10089.8744884785 LBFGS step = 0.000088188 Function value and RMS = -10089.8744884785 0.0000905858 after 4070 LBFGS steps Proposed step size: 0.0000896178 New energy: -10089.8744885232 LBFGS step = 0.000089618 Function value and RMS = -10089.8744885232 0.0000915125 after 4071 LBFGS steps Proposed step size: 0.0001234731 New energy: -10089.8744884506 LBFGS step = 0.000123473 Function value and RMS = -10089.8744884506 0.0001105536 after 4072 LBFGS steps Proposed step size: 0.0002343285 New energy: -10089.8744885456 LBFGS step = 0.000234328 Function value and RMS = -10089.8744885456 0.0001581449 after 4073 LBFGS steps Proposed step size: 0.0001035221 New energy: -10089.8744885940 LBFGS step = 0.000103522 Function value and RMS = -10089.8744885940 0.0000919274 after 4074 LBFGS steps Proposed step size: 0.0000812649 New energy: -10089.8744885847 LBFGS step = 0.000081265 Function value and RMS = -10089.8744885847 0.0000836624 after 4075 LBFGS steps Proposed step size: 0.0001267811 New energy: -10089.8744885484 LBFGS step = 0.000126781 Function value and RMS = -10089.8744885484 0.0000986018 after 4076 LBFGS steps Proposed step size: 0.0003577242 New energy: -10089.8744885931 LBFGS step = 0.000357724 Function value and RMS = -10089.8744885931 0.0002563585 after 4077 LBFGS steps Proposed step size: 0.0000932834 New energy: -10089.8744886862 LBFGS step = 0.000093283 Function value and RMS = -10089.8744886862 0.0000961388 after 4078 LBFGS steps Proposed step size: 0.0000720648 New energy: -10089.8744887318 LBFGS step = 0.000072065 Function value and RMS = -10089.8744887318 0.0000748214 after 4079 LBFGS steps Proposed step size: 0.0001480294 New energy: -10089.8744887505 LBFGS step = 0.000148029 Function value and RMS = -10089.8744887505 0.0000942289 after 4080 LBFGS steps Proposed step size: 0.0002590589 New energy: -10089.8744887663 LBFGS step = 0.000259059 Function value and RMS = -10089.8744887663 0.0001614922 after 4081 LBFGS steps Proposed step size: 0.0002817069 New energy: -10089.8744887644 LBFGS step = 0.000281707 Function value and RMS = -10089.8744887644 0.0000993498 after 4082 LBFGS steps Proposed step size: 0.0001516155 New energy: -10089.8744888389 LBFGS step = 0.000151615 Function value and RMS = -10089.8744888389 0.0000755068 after 4083 LBFGS steps Proposed step size: 0.0002049811 New energy: -10089.8744888790 LBFGS step = 0.000204981 Function value and RMS = -10089.8744888790 0.0001292006 after 4084 LBFGS steps Proposed step size: 0.0001492505 New energy: -10089.8744888948 LBFGS step = 0.000149250 Function value and RMS = -10089.8744888948 0.0001239843 after 4085 LBFGS steps Proposed step size: 0.0001010770 New energy: -10089.8744889172 LBFGS step = 0.000101077 Function value and RMS = -10089.8744889172 0.0000994574 after 4086 LBFGS steps Proposed step size: 0.0003154402 New energy: -10089.8744889917 LBFGS step = 0.000315440 Function value and RMS = -10089.8744889917 0.0001396283 after 4087 LBFGS steps Proposed step size: 0.0001944900 New energy: -10089.8744889842 LBFGS step = 0.000194490 Function value and RMS = -10089.8744889842 0.0001393705 after 4088 LBFGS steps Proposed step size: 0.0000159935 New energy: -10089.8744890299 LBFGS step = 0.000015993 Function value and RMS = -10089.8744890299 0.0000917130 after 4089 LBFGS steps Proposed step size: 0.0001676394 New energy: -10089.8744890885 LBFGS step = 0.000167639 Function value and RMS = -10089.8744890885 0.0000763250 after 4090 LBFGS steps Proposed step size: 0.0001360968 New energy: -10089.8744890345 LBFGS step = 0.000136097 Function value and RMS = -10089.8744890345 0.0000919064 after 4091 LBFGS steps Proposed step size: 0.0004479260 New energy: -10089.8744891509 LBFGS step = 0.000447926 Function value and RMS = -10089.8744891509 0.0002187532 after 4092 LBFGS steps Proposed step size: 0.0000778708 New energy: -10089.8744891267 LBFGS step = 0.000077871 Function value and RMS = -10089.8744891267 0.0000813967 after 4093 LBFGS steps Proposed step size: 0.0000064291 New energy: -10089.8744891323 LBFGS step = 0.000006429 Function value and RMS = -10089.8744891323 0.0000763873 after 4094 LBFGS steps Proposed step size: 0.0000912114 New energy: -10089.8744892096 LBFGS step = 0.000091211 Function value and RMS = -10089.8744892096 0.0000997681 after 4095 LBFGS steps Proposed step size: 0.0002995012 New energy: -10089.8744892562 LBFGS step = 0.000299501 Function value and RMS = -10089.8744892562 0.0002532068 after 4096 LBFGS steps Proposed step size: 0.0000403583 New energy: -10089.8744892217 LBFGS step = 0.000040358 Function value and RMS = -10089.8744892217 0.0000965620 after 4097 LBFGS steps Proposed step size: 0.0001186375 New energy: -10089.8744892608 LBFGS step = 0.000118638 Function value and RMS = -10089.8744892608 0.0000743703 after 4098 LBFGS steps Proposed step size: 0.0001826569 New energy: -10089.8744893111 LBFGS step = 0.000182657 Function value and RMS = -10089.8744893111 0.0000929576 after 4099 LBFGS steps Proposed step size: 0.0002508274 New energy: -10089.8744893549 LBFGS step = 0.000250827 Function value and RMS = -10089.8744893549 0.0001100965 after 4100 LBFGS steps Proposed step size: 0.0006013479 New energy: -10089.8744892934 LBFGS step = 0.000601348 Function value and RMS = -10089.8744892934 0.0004021356 after 4101 LBFGS steps Proposed step size: 0.0002105255 New energy: -10089.8744894033 LBFGS step = 0.000210525 Function value and RMS = -10089.8744894033 0.0000767571 after 4102 LBFGS steps Proposed step size: 0.0000301407 New energy: -10089.8744893614 LBFGS step = 0.000030141 Function value and RMS = -10089.8744893614 0.0000650857 after 4103 LBFGS steps Proposed step size: 0.0000563251 New energy: -10089.8744894248 LBFGS step = 0.000056325 Function value and RMS = -10089.8744894248 0.0000856943 after 4104 LBFGS steps Proposed step size: 0.0001951379 New energy: -10089.8744895067 LBFGS step = 0.000195138 Function value and RMS = -10089.8744895067 0.0001433898 after 4105 LBFGS steps Proposed step size: 0.0003279015 New energy: -10089.8744894722 LBFGS step = 0.000327901 Function value and RMS = -10089.8744894722 0.0001154691 after 4106 LBFGS steps Proposed step size: 0.0001648711 New energy: -10089.8744895514 LBFGS step = 0.000164871 Function value and RMS = -10089.8744895514 0.0000772729 after 4107 LBFGS steps Proposed step size: 0.0002512876 New energy: -10089.8744896790 LBFGS step = 0.000251288 Function value and RMS = -10089.8744896790 0.0001027550 after 4108 LBFGS steps Proposed step size: 0.0001417520 New energy: -10089.8744896986 LBFGS step = 0.000141752 Function value and RMS = -10089.8744896986 0.0001221537 after 4109 LBFGS steps Proposed step size: 0.0001098429 New energy: -10089.8744896362 LBFGS step = 0.000109843 Function value and RMS = -10089.8744896362 0.0000992981 after 4110 LBFGS steps Proposed step size: 0.0002748695 New energy: -10089.8744896902 LBFGS step = 0.000274870 Function value and RMS = -10089.8744896902 0.0002102737 after 4111 LBFGS steps Proposed step size: 0.0000701796 New energy: -10089.8744897004 LBFGS step = 0.000070180 Function value and RMS = -10089.8744897004 0.0001004721 after 4112 LBFGS steps Proposed step size: 0.0000212367 New energy: -10089.8744897181 LBFGS step = 0.000021237 Function value and RMS = -10089.8744897181 0.0000870429 after 4113 LBFGS steps Proposed step size: 0.0002580106 New energy: -10089.8744897991 LBFGS step = 0.000258011 Function value and RMS = -10089.8744897991 0.0001043380 after 4114 LBFGS steps Proposed step size: 0.0003224355 New energy: -10089.8744898122 LBFGS step = 0.000322435 Function value and RMS = -10089.8744898122 0.0002602503 after 4115 LBFGS steps Proposed step size: 0.0000083225 New energy: -10089.8744899090 LBFGS step = 0.000008322 Function value and RMS = -10089.8744899090 0.0000953564 after 4116 LBFGS steps Proposed step size: 0.0000676605 New energy: -10089.8744898597 LBFGS step = 0.000067660 Function value and RMS = -10089.8744898597 0.0000650783 after 4117 LBFGS steps Proposed step size: 0.0001746015 New energy: -10089.8744898653 LBFGS step = 0.000174601 Function value and RMS = -10089.8744898653 0.0000887191 after 4118 LBFGS steps Proposed step size: 0.0001690278 New energy: -10089.8744899556 LBFGS step = 0.000169028 Function value and RMS = -10089.8744899556 0.0000949307 after 4119 LBFGS steps Proposed step size: 0.0005081487 New energy: -10089.8744899416 LBFGS step = 0.000508149 Function value and RMS = -10089.8744899416 0.0004146218 after 4120 LBFGS steps Proposed step size: 0.0001053717 New energy: -10089.8744899472 LBFGS step = 0.000105372 Function value and RMS = -10089.8744899472 0.0000867775 after 4121 LBFGS steps Proposed step size: 0.0000097957 New energy: -10089.8744899742 LBFGS step = 0.000009796 Function value and RMS = -10089.8744899742 0.0000612654 after 4122 LBFGS steps Proposed step size: 0.0001024465 New energy: -10089.8744900264 LBFGS step = 0.000102447 Function value and RMS = -10089.8744900264 0.0000810175 after 4123 LBFGS steps Proposed step size: 0.0001676283 New energy: -10089.8744900320 LBFGS step = 0.000167628 Function value and RMS = -10089.8744900320 0.0000999449 after 4124 LBFGS steps Proposed step size: 0.0005284794 New energy: -10089.8744900431 LBFGS step = 0.000528479 Function value and RMS = -10089.8744900431 0.0002872691 after 4125 LBFGS steps Proposed step size: 0.0000397207 New energy: -10089.8744901028 LBFGS step = 0.000039721 Function value and RMS = -10089.8744901028 0.0000762398 after 4126 LBFGS steps Proposed step size: 0.0000126992 New energy: -10089.8744901167 LBFGS step = 0.000012699 Function value and RMS = -10089.8744901167 0.0000724465 after 4127 LBFGS steps Proposed step size: 0.0001317328 New energy: -10089.8744902192 LBFGS step = 0.000131733 Function value and RMS = -10089.8744902192 0.0000950659 after 4128 LBFGS steps Proposed step size: 0.0002923368 New energy: -10089.8744902126 LBFGS step = 0.000292337 Function value and RMS = -10089.8744902126 0.0002392483 after 4129 LBFGS steps Proposed step size: 0.0001838398 New energy: -10089.8744903198 LBFGS step = 0.000183840 Function value and RMS = -10089.8744903198 0.0001032751 after 4130 LBFGS steps Proposed step size: 0.0001397089 New energy: -10089.8744903980 LBFGS step = 0.000139709 Function value and RMS = -10089.8744903980 0.0000788575 after 4131 LBFGS steps Proposed step size: 0.0001782781 New energy: -10089.8744902927 LBFGS step = 0.000178278 Function value and RMS = -10089.8744902927 0.0000931112 after 4132 LBFGS steps Proposed step size: 0.0002580003 New energy: -10089.8744903803 LBFGS step = 0.000258000 Function value and RMS = -10089.8744903803 0.0001458666 after 4133 LBFGS steps Proposed step size: 0.0003412679 New energy: -10089.8744904343 LBFGS step = 0.000341268 Function value and RMS = -10089.8744904343 0.0001231278 after 4134 LBFGS steps Proposed step size: 0.0000467121 New energy: -10089.8744905209 LBFGS step = 0.000046712 Function value and RMS = -10089.8744905209 0.0000845045 after 4135 LBFGS steps Proposed step size: 0.0000892919 New energy: -10089.8744905349 LBFGS step = 0.000089292 Function value and RMS = -10089.8744905349 0.0001113227 after 4136 LBFGS steps Proposed step size: 0.0001431630 New energy: -10089.8744905395 LBFGS step = 0.000143163 Function value and RMS = -10089.8744905395 0.0001567552 after 4137 LBFGS steps Proposed step size: 0.0001567561 New energy: -10089.8744905414 LBFGS step = 0.000156756 Function value and RMS = -10089.8744905414 0.0001130518 after 4138 LBFGS steps Proposed step size: 0.0003965156 New energy: -10089.8744906494 LBFGS step = 0.000396516 Function value and RMS = -10089.8744906494 0.0001294581 after 4139 LBFGS steps Proposed step size: 0.0001708766 New energy: -10089.8744906485 LBFGS step = 0.000170877 Function value and RMS = -10089.8744906485 0.0001355197 after 4140 LBFGS steps Proposed step size: 0.0000301857 New energy: -10089.8744907081 LBFGS step = 0.000030186 Function value and RMS = -10089.8744907081 0.0001084734 after 4141 LBFGS steps Proposed step size: 0.0002235572 New energy: -10089.8744907714 LBFGS step = 0.000223557 Function value and RMS = -10089.8744907714 0.0001222549 after 4142 LBFGS steps Proposed step size: 0.0001815615 New energy: -10089.8744907491 LBFGS step = 0.000181562 Function value and RMS = -10089.8744907491 0.0001910792 after 4143 LBFGS steps Proposed step size: 0.0000179894 New energy: -10089.8744907826 LBFGS step = 0.000017989 Function value and RMS = -10089.8744907826 0.0001069304 after 4144 LBFGS steps Proposed step size: 0.0001353023 New energy: -10089.8744907873 LBFGS step = 0.000135302 Function value and RMS = -10089.8744907873 0.0000797680 after 4145 LBFGS steps Proposed step size: 0.0001959336 New energy: -10089.8744908292 LBFGS step = 0.000195934 Function value and RMS = -10089.8744908292 0.0001082728 after 4146 LBFGS steps Proposed step size: 0.0002836366 New energy: -10089.8744909186 LBFGS step = 0.000283637 Function value and RMS = -10089.8744909186 0.0001159770 after 4147 LBFGS steps Proposed step size: 0.0006410130 New energy: -10089.8744908106 LBFGS step = 0.000641013 Function value and RMS = -10089.8744908106 0.0005803453 after 4148 LBFGS steps Proposed step size: 0.0000951736 New energy: -10089.8744910220 LBFGS step = 0.000095174 Function value and RMS = -10089.8744910220 0.0001043639 after 4149 LBFGS steps Proposed step size: 0.0000082253 New energy: -10089.8744910480 LBFGS step = 0.000008225 Function value and RMS = -10089.8744910480 0.0000675704 after 4150 LBFGS steps Proposed step size: 0.0001289541 New energy: -10089.8744910099 LBFGS step = 0.000128954 Function value and RMS = -10089.8744910099 0.0000813501 after 4151 LBFGS steps Proposed step size: 0.0001899181 New energy: -10089.8744910564 LBFGS step = 0.000189918 Function value and RMS = -10089.8744910564 0.0001411666 after 4152 LBFGS steps Proposed step size: 0.0002348527 New energy: -10089.8744911654 LBFGS step = 0.000234853 Function value and RMS = -10089.8744911654 0.0000953341 after 4153 LBFGS steps Proposed step size: 0.0002278173 New energy: -10089.8744911952 LBFGS step = 0.000227817 Function value and RMS = -10089.8744911952 0.0001071530 after 4154 LBFGS steps Proposed step size: 0.0003011774 New energy: -10089.8744912110 LBFGS step = 0.000301177 Function value and RMS = -10089.8744912110 0.0001573310 after 4155 LBFGS steps Proposed step size: 0.0000134565 New energy: -10089.8744913545 LBFGS step = 0.000013456 Function value and RMS = -10089.8744913545 0.0000894079 after 4156 LBFGS steps Proposed step size: 0.0000450469 New energy: -10089.8744913125 LBFGS step = 0.000045047 Function value and RMS = -10089.8744913125 0.0000885545 after 4157 LBFGS steps Proposed step size: 0.0001288513 New energy: -10089.8744913032 LBFGS step = 0.000128851 Function value and RMS = -10089.8744913032 0.0001055522 after 4158 LBFGS steps Proposed step size: 0.0003710761 New energy: -10089.8744913042 LBFGS step = 0.000371076 Function value and RMS = -10089.8744913042 0.0002649809 after 4159 LBFGS steps Proposed step size: 0.0000737490 New energy: -10089.8744914206 LBFGS step = 0.000073749 Function value and RMS = -10089.8744914206 0.0000961773 after 4160 LBFGS steps Proposed step size: 0.0000765023 New energy: -10089.8744914420 LBFGS step = 0.000076502 Function value and RMS = -10089.8744914420 0.0000801848 after 4161 LBFGS steps Proposed step size: 0.0001750544 New energy: -10089.8744915351 LBFGS step = 0.000175054 Function value and RMS = -10089.8744915351 0.0001065996 after 4162 LBFGS steps Proposed step size: 0.0002328490 New energy: -10089.8744915212 LBFGS step = 0.000232849 Function value and RMS = -10089.8744915212 0.0001369339 after 4163 LBFGS steps Proposed step size: 0.0005155112 New energy: -10089.8744916171 LBFGS step = 0.000515511 Function value and RMS = -10089.8744916171 0.0002477039 after 4164 LBFGS steps Proposed step size: 0.0000339163 New energy: -10089.8744915631 LBFGS step = 0.000033916 Function value and RMS = -10089.8744915631 0.0000870869 after 4165 LBFGS steps Proposed step size: 0.0000150966 New energy: -10089.8744916124 LBFGS step = 0.000015097 Function value and RMS = -10089.8744916124 0.0000874607 after 4166 LBFGS steps Proposed step size: 0.0000928460 New energy: -10089.8744915929 LBFGS step = 0.000092846 Function value and RMS = -10089.8744915929 0.0001081590 after 4167 LBFGS steps Proposed step size: 0.0002873332 New energy: -10089.8744917000 LBFGS step = 0.000287333 Function value and RMS = -10089.8744917000 0.0002256443 after 4168 LBFGS steps Proposed step size: 0.0002491882 New energy: -10089.8744917782 LBFGS step = 0.000249188 Function value and RMS = -10089.8744917782 0.0001079093 after 4169 LBFGS steps Proposed step size: 0.0001851947 New energy: -10089.8744918061 LBFGS step = 0.000185195 Function value and RMS = -10089.8744918061 0.0000856778 after 4170 LBFGS steps Proposed step size: 0.0002387053 New energy: -10089.8744918332 LBFGS step = 0.000238705 Function value and RMS = -10089.8744918332 0.0001139928 after 4171 LBFGS steps Proposed step size: 0.0002902929 New energy: -10089.8744918536 LBFGS step = 0.000290293 Function value and RMS = -10089.8744918536 0.0002018026 after 4172 LBFGS steps Proposed step size: 0.0000775234 New energy: -10089.8744918723 LBFGS step = 0.000077523 Function value and RMS = -10089.8744918723 0.0001147420 after 4173 LBFGS steps Proposed step size: 0.0001019575 New energy: -10089.8744918834 LBFGS step = 0.000101957 Function value and RMS = -10089.8744918834 0.0000940282 after 4174 LBFGS steps Proposed step size: 0.0001226730 New energy: -10089.8744919728 LBFGS step = 0.000122673 Function value and RMS = -10089.8744919728 0.0001111896 after 4175 LBFGS steps Proposed step size: 0.0003879946 New energy: -10089.8744920325 LBFGS step = 0.000387995 Function value and RMS = -10089.8744920325 0.0002466458 after 4176 LBFGS steps Proposed step size: 0.0002104139 New energy: -10089.8744920790 LBFGS step = 0.000210414 Function value and RMS = -10089.8744920790 0.0001078440 after 4177 LBFGS steps Proposed step size: 0.0001216866 New energy: -10089.8744921163 LBFGS step = 0.000121687 Function value and RMS = -10089.8744921163 0.0000907225 after 4178 LBFGS steps Proposed step size: 0.0002164693 New energy: -10089.8744921302 LBFGS step = 0.000216469 Function value and RMS = -10089.8744921302 0.0001101952 after 4179 LBFGS steps Proposed step size: 0.0003051392 New energy: -10089.8744922960 LBFGS step = 0.000305139 Function value and RMS = -10089.8744922960 0.0002121070 after 4180 LBFGS steps Proposed step size: 0.0001661585 New energy: -10089.8744922094 LBFGS step = 0.000166159 Function value and RMS = -10089.8744922094 0.0001132269 after 4181 LBFGS steps Proposed step size: 0.0001371887 New energy: -10089.8744923715 LBFGS step = 0.000137189 Function value and RMS = -10089.8744923715 0.0000850829 after 4182 LBFGS steps Proposed step size: 0.0001247882 New energy: -10089.8744922727 LBFGS step = 0.000124788 Function value and RMS = -10089.8744922727 0.0001042476 after 4183 LBFGS steps Proposed step size: 0.0002815975 New energy: -10089.8744923305 LBFGS step = 0.000281597 Function value and RMS = -10089.8744923305 0.0001930332 after 4184 LBFGS steps Proposed step size: 0.0001797665 New energy: -10089.8744923640 LBFGS step = 0.000179767 Function value and RMS = -10089.8744923640 0.0001050390 after 4185 LBFGS steps Proposed step size: 0.0001148623 New energy: -10089.8744924115 LBFGS step = 0.000114862 Function value and RMS = -10089.8744924115 0.0000859369 after 4186 LBFGS steps Proposed step size: 0.0001768392 New energy: -10089.8744924525 LBFGS step = 0.000176839 Function value and RMS = -10089.8744924525 0.0001133565 after 4187 LBFGS steps Proposed step size: 0.0002554540 New energy: -10089.8744925596 LBFGS step = 0.000255454 Function value and RMS = -10089.8744925596 0.0001850086 after 4188 LBFGS steps Proposed step size: 0.0000970564 New energy: -10089.8744925698 LBFGS step = 0.000097056 Function value and RMS = -10089.8744925698 0.0001103771 after 4189 LBFGS steps Proposed step size: 0.0001776691 New energy: -10089.8744925717 LBFGS step = 0.000177669 Function value and RMS = -10089.8744925717 0.0000926778 after 4190 LBFGS steps Proposed step size: 0.0001315615 New energy: -10089.8744926052 LBFGS step = 0.000131561 Function value and RMS = -10089.8744926052 0.0001072041 after 4191 LBFGS steps Proposed step size: 0.0004260876 New energy: -10089.8744926555 LBFGS step = 0.000426088 Function value and RMS = -10089.8744926555 0.0002335500 after 4192 LBFGS steps Proposed step size: 0.0001191005 New energy: -10089.8744926648 LBFGS step = 0.000119100 Function value and RMS = -10089.8744926648 0.0001041099 after 4193 LBFGS steps Proposed step size: 0.0000557225 New energy: -10089.8744927384 LBFGS step = 0.000055723 Function value and RMS = -10089.8744927384 0.0000951096 after 4194 LBFGS steps Proposed step size: 0.0001620511 New energy: -10089.8744927533 LBFGS step = 0.000162051 Function value and RMS = -10089.8744927533 0.0001140780 after 4195 LBFGS steps Proposed step size: 0.0003480888 New energy: -10089.8744928110 LBFGS step = 0.000348089 Function value and RMS = -10089.8744928110 0.0002650140 after 4196 LBFGS steps Proposed step size: 0.0001580704 New energy: -10089.8744928492 LBFGS step = 0.000158070 Function value and RMS = -10089.8744928492 0.0001266285 after 4197 LBFGS steps Proposed step size: 0.0001961896 New energy: -10089.8744928977 LBFGS step = 0.000196190 Function value and RMS = -10089.8744928977 0.0000950628 after 4198 LBFGS steps Proposed step size: 0.0002043955 New energy: -10089.8744929610 LBFGS step = 0.000204396 Function value and RMS = -10089.8744929610 0.0001123561 after 4199 LBFGS steps Proposed step size: 0.0003478245 New energy: -10089.8744930327 LBFGS step = 0.000347825 Function value and RMS = -10089.8744930327 0.0001500815 after 4200 LBFGS steps Proposed step size: 0.0006396483 New energy: -10089.8744930560 LBFGS step = 0.000639648 Function value and RMS = -10089.8744930560 0.0002627084 after 4201 LBFGS steps Proposed step size: 0.0001100749 New energy: -10089.8744931165 LBFGS step = 0.000110075 Function value and RMS = -10089.8744931165 0.0000942732 after 4202 LBFGS steps Proposed step size: 0.0000278369 New energy: -10089.8744931519 LBFGS step = 0.000027837 Function value and RMS = -10089.8744931519 0.0000958349 after 4203 LBFGS steps Proposed step size: 0.0001130877 New energy: -10089.8744931230 LBFGS step = 0.000113088 Function value and RMS = -10089.8744931230 0.0001245693 after 4204 LBFGS steps Proposed step size: 0.0003822485 New energy: -10089.8744932692 LBFGS step = 0.000382248 Function value and RMS = -10089.8744932692 0.0002182397 after 4205 LBFGS steps Proposed step size: 0.0005040447 New energy: -10089.8744932655 LBFGS step = 0.000504045 Function value and RMS = -10089.8744932655 0.0001421706 after 4206 LBFGS steps Proposed step size: 0.0001943633 New energy: -10089.8744933316 LBFGS step = 0.000194363 Function value and RMS = -10089.8744933316 0.0000967303 after 4207 LBFGS steps Proposed step size: 0.0003460371 New energy: -10089.8744934062 LBFGS step = 0.000346037 Function value and RMS = -10089.8744934062 0.0001392899 after 4208 LBFGS steps Proposed step size: 0.0002484203 New energy: -10089.8744934108 LBFGS step = 0.000248420 Function value and RMS = -10089.8744934108 0.0001664225 after 4209 LBFGS steps Proposed step size: 0.0002209345 New energy: -10089.8744934965 LBFGS step = 0.000220935 Function value and RMS = -10089.8744934965 0.0001389607 after 4210 LBFGS steps Proposed step size: 0.0004779098 New energy: -10089.8744934984 LBFGS step = 0.000477910 Function value and RMS = -10089.8744934984 0.0003204552 after 4211 LBFGS steps Proposed step size: 0.0000357791 New energy: -10089.8744935300 LBFGS step = 0.000035779 Function value and RMS = -10089.8744935300 0.0001068472 after 4212 LBFGS steps Proposed step size: 0.0000067249 New energy: -10089.8744936008 LBFGS step = 0.000006725 Function value and RMS = -10089.8744936008 0.0000928693 after 4213 LBFGS steps Proposed step size: 0.0002493556 New energy: -10089.8744936781 LBFGS step = 0.000249356 Function value and RMS = -10089.8744936781 0.0001141914 after 4214 LBFGS steps Proposed step size: 0.0004390959 New energy: -10089.8744936725 LBFGS step = 0.000439096 Function value and RMS = -10089.8744936725 0.0002939414 after 4215 LBFGS steps Proposed step size: 0.0000653142 New energy: -10089.8744937871 LBFGS step = 0.000065314 Function value and RMS = -10089.8744937871 0.0001189266 after 4216 LBFGS steps Proposed step size: 0.0001657908 New energy: -10089.8744937787 LBFGS step = 0.000165791 Function value and RMS = -10089.8744937787 0.0000846275 after 4217 LBFGS steps Proposed step size: 0.0002979676 New energy: -10089.8744937852 LBFGS step = 0.000297968 Function value and RMS = -10089.8744937852 0.0001193324 after 4218 LBFGS steps Proposed step size: 0.0003152276 New energy: -10089.8744938215 LBFGS step = 0.000315228 Function value and RMS = -10089.8744938215 0.0001283704 after 4219 LBFGS steps Proposed step size: 0.0007392808 New energy: -10089.8744938429 LBFGS step = 0.000739281 Function value and RMS = -10089.8744938429 0.0003446288 after 4220 LBFGS steps Proposed step size: 0.0002173170 New energy: -10089.8744939920 LBFGS step = 0.000217317 Function value and RMS = -10089.8744939920 0.0001111612 after 4221 LBFGS steps Proposed step size: 0.0000427407 New energy: -10089.8744940041 LBFGS step = 0.000042741 Function value and RMS = -10089.8744940041 0.0000814401 after 4222 LBFGS steps Proposed step size: 0.0000867584 New energy: -10089.8744940739 LBFGS step = 0.000086758 Function value and RMS = -10089.8744940739 0.0001030833 after 4223 LBFGS steps Proposed step size: 0.0002767089 New energy: -10089.8744940562 LBFGS step = 0.000276709 Function value and RMS = -10089.8744940562 0.0002444333 after 4224 LBFGS steps Proposed step size: 0.0001965079 New energy: -10089.8744941419 LBFGS step = 0.000196508 Function value and RMS = -10089.8744941419 0.0001237572 after 4225 LBFGS steps Proposed step size: 0.0003478347 New energy: -10089.8744942509 LBFGS step = 0.000347835 Function value and RMS = -10089.8744942509 0.0000942337 after 4226 LBFGS steps Proposed step size: 0.0002971441 New energy: -10089.8744942248 LBFGS step = 0.000297144 Function value and RMS = -10089.8744942248 0.0001051476 after 4227 LBFGS steps Proposed step size: 0.0004975567 New energy: -10089.8744942592 LBFGS step = 0.000497557 Function value and RMS = -10089.8744942592 0.0001908333 after 4228 LBFGS steps Proposed step size: 0.0005323944 New energy: -10089.8744943459 LBFGS step = 0.000532394 Function value and RMS = -10089.8744943459 0.0001235302 after 4229 LBFGS steps Proposed step size: 0.0000394281 New energy: -10089.8744944893 LBFGS step = 0.000039428 Function value and RMS = -10089.8744944893 0.0000914695 after 4230 LBFGS steps Proposed step size: 0.0001105347 New energy: -10089.8744944939 LBFGS step = 0.000110535 Function value and RMS = -10089.8744944939 0.0001694309 after 4231 LBFGS steps Proposed step size: 0.0001886217 New energy: -10089.8744945899 LBFGS step = 0.000188622 Function value and RMS = -10089.8744945899 0.0001644666 after 4232 LBFGS steps Proposed step size: 0.0001354514 New energy: -10089.8744945675 LBFGS step = 0.000135451 Function value and RMS = -10089.8744945675 0.0001116875 after 4233 LBFGS steps Proposed step size: 0.0005846109 New energy: -10089.8744946374 LBFGS step = 0.000584611 Function value and RMS = -10089.8744946374 0.0000999236 after 4234 LBFGS steps Proposed step size: 0.0002672064 New energy: -10089.8744946932 LBFGS step = 0.000267206 Function value and RMS = -10089.8744946932 0.0001250975 after 4235 LBFGS steps Proposed step size: 0.0004360276 New energy: -10089.8744947473 LBFGS step = 0.000436028 Function value and RMS = -10089.8744947473 0.0001055178 after 4236 LBFGS steps Proposed step size: 0.0004815078 New energy: -10089.8744947575 LBFGS step = 0.000481508 Function value and RMS = -10089.8744947575 0.0003739795 after 4237 LBFGS steps Proposed step size: 0.0000984600 New energy: -10089.8744948329 LBFGS step = 0.000098460 Function value and RMS = -10089.8744948329 0.0001112069 after 4238 LBFGS steps Proposed step size: 0.0000479810 New energy: -10089.8744948572 LBFGS step = 0.000047981 Function value and RMS = -10089.8744948572 0.0000769320 after 4239 LBFGS steps Proposed step size: 0.0001051731 New energy: -10089.8744949419 LBFGS step = 0.000105173 Function value and RMS = -10089.8744949419 0.0001021880 after 4240 LBFGS steps Proposed step size: 0.0002823073 New energy: -10089.8744949177 LBFGS step = 0.000282307 Function value and RMS = -10089.8744949177 0.0001163214 after 4241 LBFGS steps Proposed step size: 0.0007371064 New energy: -10089.8744949056 LBFGS step = 0.000737106 Function value and RMS = -10089.8744949056 0.0005159148 after 4242 LBFGS steps Proposed step size: 0.0000228328 New energy: -10089.8744949922 LBFGS step = 0.000022833 Function value and RMS = -10089.8744949922 0.0001066833 after 4243 LBFGS steps Proposed step size: 0.0000754086 New energy: -10089.8744950732 LBFGS step = 0.000075409 Function value and RMS = -10089.8744950732 0.0000759876 after 4244 LBFGS steps Proposed step size: 0.0002590065 New energy: -10089.8744950015 LBFGS step = 0.000259006 Function value and RMS = -10089.8744950015 0.0000977320 after 4245 LBFGS steps Proposed step size: 0.0002674120 New energy: -10089.8744951282 LBFGS step = 0.000267412 Function value and RMS = -10089.8744951282 0.0001156635 after 4246 LBFGS steps Proposed step size: 0.0007908497 New energy: -10089.8744951533 LBFGS step = 0.000790850 Function value and RMS = -10089.8744951533 0.0004170782 after 4247 LBFGS steps Proposed step size: 0.0001842733 New energy: -10089.8744952278 LBFGS step = 0.000184273 Function value and RMS = -10089.8744952278 0.0000906672 after 4248 LBFGS steps Proposed step size: 0.0000203173 New energy: -10089.8744952828 LBFGS step = 0.000020317 Function value and RMS = -10089.8744952828 0.0000795362 after 4249 LBFGS steps Proposed step size: 0.0001568161 New energy: -10089.8744953452 LBFGS step = 0.000156816 Function value and RMS = -10089.8744953452 0.0001052050 after 4250 LBFGS steps Proposed step size: 0.0004200961 New energy: -10089.8744953275 LBFGS step = 0.000420096 Function value and RMS = -10089.8744953275 0.0002879617 after 4251 LBFGS steps Proposed step size: 0.0001407825 New energy: -10089.8744954066 LBFGS step = 0.000140783 Function value and RMS = -10089.8744954066 0.0001104458 after 4252 LBFGS steps Proposed step size: 0.0002022423 New energy: -10089.8744953806 LBFGS step = 0.000202242 Function value and RMS = -10089.8744953806 0.0000811726 after 4253 LBFGS steps Proposed step size: 0.0002802989 New energy: -10089.8744954485 LBFGS step = 0.000280299 Function value and RMS = -10089.8744954485 0.0001023625 after 4254 LBFGS steps Proposed step size: 0.0003701867 New energy: -10089.8744954262 LBFGS step = 0.000370187 Function value and RMS = -10089.8744954262 0.0001202090 after 4255 LBFGS steps Proposed step size: 0.0007951398 New energy: -10089.8744954383 LBFGS step = 0.000795140 Function value and RMS = -10089.8744954383 0.0004857053 after 4256 LBFGS steps Proposed step size: 0.0001837301 New energy: -10089.8744955696 LBFGS step = 0.000183730 Function value and RMS = -10089.8744955696 0.0001008995 after 4257 LBFGS steps Proposed step size: 0.0000458213 New energy: -10089.8744955519 LBFGS step = 0.000045821 Function value and RMS = -10089.8744955519 0.0000756994 after 4258 LBFGS steps Proposed step size: 0.0000898347 New energy: -10089.8744956739 LBFGS step = 0.000089835 Function value and RMS = -10089.8744956739 0.0000984258 after 4259 LBFGS steps Proposed step size: 0.0002803484 New energy: -10089.8744956832 LBFGS step = 0.000280348 Function value and RMS = -10089.8744956832 0.0001244252 after 4260 LBFGS steps Proposed step size: 0.0008137037 New energy: -10089.8744957056 LBFGS step = 0.000813704 Function value and RMS = -10089.8744957056 0.0003545677 after 4261 LBFGS steps Proposed step size: 0.0000304968 New energy: -10089.8744957950 LBFGS step = 0.000030497 Function value and RMS = -10089.8744957950 0.0000890005 after 4262 LBFGS steps Proposed step size: 0.0000704553 New energy: -10089.8744957913 LBFGS step = 0.000070455 Function value and RMS = -10089.8744957913 0.0000768325 after 4263 LBFGS steps Proposed step size: 0.0002452648 New energy: -10089.8744958211 LBFGS step = 0.000245265 Function value and RMS = -10089.8744958211 0.0001022654 after 4264 LBFGS steps Proposed step size: 0.0003574408 New energy: -10089.8744958891 LBFGS step = 0.000357441 Function value and RMS = -10089.8744958891 0.0001556497 after 4265 LBFGS steps Proposed step size: 0.0005880704 New energy: -10089.8744958984 LBFGS step = 0.000588070 Function value and RMS = -10089.8744958984 0.0001649401 after 4266 LBFGS steps Proposed step size: 0.0000824416 New energy: -10089.8744960213 LBFGS step = 0.000082442 Function value and RMS = -10089.8744960213 0.0000940002 after 4267 LBFGS steps Proposed step size: 0.0001006414 New energy: -10089.8744961219 LBFGS step = 0.000100641 Function value and RMS = -10089.8744961219 0.0001116937 after 4268 LBFGS steps Proposed step size: 0.0002075011 New energy: -10089.8744960846 LBFGS step = 0.000207501 Function value and RMS = -10089.8744960846 0.0001333895 after 4269 LBFGS steps Proposed step size: 0.0005881303 New energy: -10089.8744961089 LBFGS step = 0.000588130 Function value and RMS = -10089.8744961089 0.0001570053 after 4270 LBFGS steps Proposed step size: 0.0003235710 New energy: -10089.8744961638 LBFGS step = 0.000323571 Function value and RMS = -10089.8744961638 0.0001252037 after 4271 LBFGS steps Proposed step size: 0.0002369195 New energy: -10089.8744962346 LBFGS step = 0.000236920 Function value and RMS = -10089.8744962346 0.0001155013 after 4272 LBFGS steps Proposed step size: 0.0002760394 New energy: -10089.8744962411 LBFGS step = 0.000276039 Function value and RMS = -10089.8744962411 0.0001263005 after 4273 LBFGS steps Proposed step size: 0.0004286823 New energy: -10089.8744963864 LBFGS step = 0.000428682 Function value and RMS = -10089.8744963864 0.0002016494 after 4274 LBFGS steps Proposed step size: 0.0002168464 New energy: -10089.8744964143 LBFGS step = 0.000216846 Function value and RMS = -10089.8744964143 0.0001124028 after 4275 LBFGS steps Proposed step size: 0.0001324439 New energy: -10089.8744964460 LBFGS step = 0.000132444 Function value and RMS = -10089.8744964460 0.0000960500 after 4276 LBFGS steps Proposed step size: 0.0001838129 New energy: -10089.8744964190 LBFGS step = 0.000183813 Function value and RMS = -10089.8744964190 0.0001168603 after 4277 LBFGS steps Proposed step size: 0.0004799970 New energy: -10089.8744964469 LBFGS step = 0.000479997 Function value and RMS = -10089.8744964469 0.0002345758 after 4278 LBFGS steps Proposed step size: 0.0001739861 New energy: -10089.8744964423 LBFGS step = 0.000173986 Function value and RMS = -10089.8744964423 0.0001038634 after 4279 LBFGS steps Proposed step size: 0.0001590820 New energy: -10089.8744965820 LBFGS step = 0.000159082 Function value and RMS = -10089.8744965820 0.0000897195 after 4280 LBFGS steps Proposed step size: 0.0002216216 New energy: -10089.8744965978 LBFGS step = 0.000221622 Function value and RMS = -10089.8744965978 0.0001059573 after 4281 LBFGS steps Proposed step size: 0.0004074950 New energy: -10089.8744966742 LBFGS step = 0.000407495 Function value and RMS = -10089.8744966742 0.0001970725 after 4282 LBFGS steps Proposed step size: 0.0003809861 New energy: -10089.8744966919 LBFGS step = 0.000380986 Function value and RMS = -10089.8744966919 0.0001149203 after 4283 LBFGS steps Proposed step size: 0.0001558979 New energy: -10089.8744967580 LBFGS step = 0.000155898 Function value and RMS = -10089.8744967580 0.0000916753 after 4284 LBFGS steps Proposed step size: 0.0002626048 New energy: -10089.8744968725 LBFGS step = 0.000262605 Function value and RMS = -10089.8744968725 0.0001372804 after 4285 LBFGS steps Proposed step size: 0.0003033785 New energy: -10089.8744968362 LBFGS step = 0.000303378 Function value and RMS = -10089.8744968362 0.0001945660 after 4286 LBFGS steps Proposed step size: 0.0001027999 New energy: -10089.8744968707 LBFGS step = 0.000102800 Function value and RMS = -10089.8744968707 0.0001205893 after 4287 LBFGS steps Proposed step size: 0.0003245592 New energy: -10089.8744969461 LBFGS step = 0.000324559 Function value and RMS = -10089.8744969461 0.0000966747 after 4288 LBFGS steps Proposed step size: 0.0001853288 New energy: -10089.8744968921 LBFGS step = 0.000185329 Function value and RMS = -10089.8744968921 0.0001094762 after 4289 LBFGS steps Proposed step size: 0.0006185639 New energy: -10089.8744969945 LBFGS step = 0.000618564 Function value and RMS = -10089.8744969945 0.0001705683 after 4290 LBFGS steps Proposed step size: 0.0002152970 New energy: -10089.8744970467 LBFGS step = 0.000215297 Function value and RMS = -10089.8744970467 0.0001421691 after 4291 LBFGS steps Proposed step size: 0.0000186816 New energy: -10089.8744970318 LBFGS step = 0.000018682 Function value and RMS = -10089.8744970318 0.0001145643 after 4292 LBFGS steps Proposed step size: 0.0001225493 New energy: -10089.8744971976 LBFGS step = 0.000122549 Function value and RMS = -10089.8744971976 0.0001201212 after 4293 LBFGS steps Proposed step size: 0.0003376537 New energy: -10089.8744972190 LBFGS step = 0.000337654 Function value and RMS = -10089.8744972190 0.0001749209 after 4294 LBFGS steps Proposed step size: 0.0003131189 New energy: -10089.8744972497 LBFGS step = 0.000313119 Function value and RMS = -10089.8744972497 0.0001246230 after 4295 LBFGS steps Proposed step size: 0.0004968080 New energy: -10089.8744973382 LBFGS step = 0.000496808 Function value and RMS = -10089.8744973382 0.0001253873 after 4296 LBFGS steps Proposed step size: 0.0002583174 New energy: -10089.8744973736 LBFGS step = 0.000258317 Function value and RMS = -10089.8744973736 0.0001288308 after 4297 LBFGS steps Proposed step size: 0.0001666457 New energy: -10089.8744974080 LBFGS step = 0.000166646 Function value and RMS = -10089.8744974080 0.0001128981 after 4298 LBFGS steps Proposed step size: 0.0003951504 New energy: -10089.8744973829 LBFGS step = 0.000395150 Function value and RMS = -10089.8744973829 0.0002127462 after 4299 LBFGS steps Proposed step size: 0.0001301241 New energy: -10089.8744974956 LBFGS step = 0.000130124 Function value and RMS = -10089.8744974956 0.0001309518 after 4300 LBFGS steps Proposed step size: 0.0000244173 New energy: -10089.8744974760 LBFGS step = 0.000024417 Function value and RMS = -10089.8744974760 0.0001059451 after 4301 LBFGS steps Proposed step size: 0.0003012745 New energy: -10089.8744975552 LBFGS step = 0.000301275 Function value and RMS = -10089.8744975552 0.0001082217 after 4302 LBFGS steps Proposed step size: 0.0005149681 New energy: -10089.8744975785 LBFGS step = 0.000514968 Function value and RMS = -10089.8744975785 0.0002788795 after 4303 LBFGS steps Proposed step size: 0.0001695810 New energy: -10089.8744976893 LBFGS step = 0.000169581 Function value and RMS = -10089.8744976893 0.0001346522 after 4304 LBFGS steps Proposed step size: 0.0003159006 New energy: -10089.8744976744 LBFGS step = 0.000315901 Function value and RMS = -10089.8744976744 0.0000895584 after 4305 LBFGS steps Proposed step size: 0.0002899246 New energy: -10089.8744977815 LBFGS step = 0.000289925 Function value and RMS = -10089.8744977815 0.0001099240 after 4306 LBFGS steps Proposed step size: 0.0004417121 New energy: -10089.8744977759 LBFGS step = 0.000441712 Function value and RMS = -10089.8744977759 0.0001348802 after 4307 LBFGS steps Proposed step size: 0.0010360793 New energy: -10089.8744977033 LBFGS step = 0.001036079 Function value and RMS = -10089.8744977033 0.0005297394 after 4308 LBFGS steps Proposed step size: 0.0003796561 New energy: -10089.8744979696 LBFGS step = 0.000379656 Function value and RMS = -10089.8744979696 0.0000995811 after 4309 LBFGS steps Proposed step size: 0.0000448294 New energy: -10089.8744979762 LBFGS step = 0.000044829 Function value and RMS = -10089.8744979762 0.0000810094 after 4310 LBFGS steps Proposed step size: 0.0001403915 New energy: -10089.8744980460 LBFGS step = 0.000140391 Function value and RMS = -10089.8744980460 0.0001045425 after 4311 LBFGS steps Proposed step size: 0.0003424574 New energy: -10089.8744980814 LBFGS step = 0.000342457 Function value and RMS = -10089.8744980814 0.0001772163 after 4312 LBFGS steps Proposed step size: 0.0006323463 New energy: -10089.8744981382 LBFGS step = 0.000632346 Function value and RMS = -10089.8744981382 0.0001298182 after 4313 LBFGS steps Proposed step size: 0.0003434825 New energy: -10089.8744982379 LBFGS step = 0.000343483 Function value and RMS = -10089.8744982379 0.0000965391 after 4314 LBFGS steps Proposed step size: 0.0005648485 New energy: -10089.8744982621 LBFGS step = 0.000564848 Function value and RMS = -10089.8744982621 0.0001590092 after 4315 LBFGS steps Proposed step size: 0.0002150849 New energy: -10089.8744982518 LBFGS step = 0.000215085 Function value and RMS = -10089.8744982518 0.0001378480 after 4316 LBFGS steps Proposed step size: 0.0000997571 New energy: -10089.8744984018 LBFGS step = 0.000099757 Function value and RMS = -10089.8744984018 0.0001185870 after 4317 LBFGS steps Proposed step size: 0.0003213644 New energy: -10089.8744983543 LBFGS step = 0.000321364 Function value and RMS = -10089.8744983543 0.0001692984 after 4318 LBFGS steps Proposed step size: 0.0003195921 New energy: -10089.8744983980 LBFGS step = 0.000319592 Function value and RMS = -10089.8744983980 0.0001671000 after 4319 LBFGS steps Proposed step size: 0.0000478486 New energy: -10089.8744984055 LBFGS step = 0.000047849 Function value and RMS = -10089.8744984055 0.0001070713 after 4320 LBFGS steps Proposed step size: 0.0003697714 New energy: -10089.8744985024 LBFGS step = 0.000369771 Function value and RMS = -10089.8744985024 0.0000937693 after 4321 LBFGS steps Proposed step size: 0.0002853740 New energy: -10089.8744985359 LBFGS step = 0.000285374 Function value and RMS = -10089.8744985359 0.0001079737 after 4322 LBFGS steps Proposed step size: 0.0008477101 New energy: -10089.8744985303 LBFGS step = 0.000847710 Function value and RMS = -10089.8744985303 0.0003883713 after 4323 LBFGS steps Proposed step size: 0.0000654640 New energy: -10089.8744986029 LBFGS step = 0.000065464 Function value and RMS = -10089.8744986029 0.0001012436 after 4324 LBFGS steps Proposed step size: 0.0000219338 New energy: -10089.8744986579 LBFGS step = 0.000021934 Function value and RMS = -10089.8744986579 0.0000789346 after 4325 LBFGS steps Proposed step size: 0.0001304092 New energy: -10089.8744987054 LBFGS step = 0.000130409 Function value and RMS = -10089.8744987054 0.0001023190 after 4326 LBFGS steps Proposed step size: 0.0003264789 New energy: -10089.8744987454 LBFGS step = 0.000326479 Function value and RMS = -10089.8744987454 0.0001406529 after 4327 LBFGS steps Proposed step size: 0.0007474341 New energy: -10089.8744988348 LBFGS step = 0.000747434 Function value and RMS = -10089.8744988348 0.0002302090 after 4328 LBFGS steps Proposed step size: 0.0000322499 New energy: -10089.8744988022 LBFGS step = 0.000032250 Function value and RMS = -10089.8744988022 0.0000854376 after 4329 LBFGS steps Proposed step size: 0.0000643767 New energy: -10089.8744988572 LBFGS step = 0.000064377 Function value and RMS = -10089.8744988572 0.0000903013 after 4330 LBFGS steps Proposed step size: 0.0002045938 New energy: -10089.8744989187 LBFGS step = 0.000204594 Function value and RMS = -10089.8744989187 0.0001144505 after 4331 LBFGS steps Proposed step size: 0.0004925836 New energy: -10089.8744989652 LBFGS step = 0.000492584 Function value and RMS = -10089.8744989652 0.0002690704 after 4332 LBFGS steps Proposed step size: 0.0002459225 New energy: -10089.8744989643 LBFGS step = 0.000245923 Function value and RMS = -10089.8744989643 0.0001128398 after 4333 LBFGS steps Proposed step size: 0.0001553281 New energy: -10089.8744989960 LBFGS step = 0.000155328 Function value and RMS = -10089.8744989960 0.0000847603 after 4334 LBFGS steps Proposed step size: 0.0002328313 New energy: -10089.8744990043 LBFGS step = 0.000232831 Function value and RMS = -10089.8744990043 0.0001074579 after 4335 LBFGS steps Proposed step size: 0.0003616119 New energy: -10089.8744990900 LBFGS step = 0.000361612 Function value and RMS = -10089.8744990900 0.0001618407 after 4336 LBFGS steps Proposed step size: 0.0004401277 New energy: -10089.8744991673 LBFGS step = 0.000440128 Function value and RMS = -10089.8744991673 0.0001283486 after 4337 LBFGS steps Proposed step size: 0.0001685854 New energy: -10089.8744991748 LBFGS step = 0.000168585 Function value and RMS = -10089.8744991748 0.0000954575 after 4338 LBFGS steps Proposed step size: 0.0002731089 New energy: -10089.8744992996 LBFGS step = 0.000273109 Function value and RMS = -10089.8744992996 0.0001407438 after 4339 LBFGS steps Proposed step size: 0.0001488499 New energy: -10089.8744992930 LBFGS step = 0.000148850 Function value and RMS = -10089.8744992930 0.0001399230 after 4340 LBFGS steps Proposed step size: 0.0002144568 New energy: -10089.8744993117 LBFGS step = 0.000214457 Function value and RMS = -10089.8744993117 0.0001266414 after 4341 LBFGS steps Proposed step size: 0.0006324692 New energy: -10089.8744994421 LBFGS step = 0.000632469 Function value and RMS = -10089.8744994421 0.0002410416 after 4342 LBFGS steps Proposed step size: 0.0002386502 New energy: -10089.8744995231 LBFGS step = 0.000238650 Function value and RMS = -10089.8744995231 0.0001187160 after 4343 LBFGS steps Proposed step size: 0.0000633815 New energy: -10089.8744994905 LBFGS step = 0.000063382 Function value and RMS = -10089.8744994905 0.0001079492 after 4344 LBFGS steps Proposed step size: 0.0003874309 New energy: -10089.8744995166 LBFGS step = 0.000387431 Function value and RMS = -10089.8744995166 0.0001314950 after 4345 LBFGS steps Proposed step size: 0.0004089162 New energy: -10089.8744996488 LBFGS step = 0.000408916 Function value and RMS = -10089.8744996488 0.0002928918 after 4346 LBFGS steps Proposed step size: 0.0001014588 New energy: -10089.8744996767 LBFGS step = 0.000101459 Function value and RMS = -10089.8744996767 0.0001321508 after 4347 LBFGS steps Proposed step size: 0.0001988557 New energy: -10089.8744997373 LBFGS step = 0.000198856 Function value and RMS = -10089.8744997373 0.0000889577 after 4348 LBFGS steps Proposed step size: 0.0002997008 New energy: -10089.8744997261 LBFGS step = 0.000299701 Function value and RMS = -10089.8744997261 0.0001168828 after 4349 LBFGS steps Proposed step size: 0.0003929097 New energy: -10089.8744997494 LBFGS step = 0.000392910 Function value and RMS = -10089.8744997494 0.0001226243 after 4350 LBFGS steps Proposed step size: 0.0009045923 New energy: -10089.8744997801 LBFGS step = 0.000904592 Function value and RMS = -10089.8744997801 0.0003956868 after 4351 LBFGS steps Proposed step size: 0.0002416669 New energy: -10089.8744999021 LBFGS step = 0.000241667 Function value and RMS = -10089.8744999021 0.0001167542 after 4352 LBFGS steps Proposed step size: 0.0000317320 New energy: -10089.8744999040 LBFGS step = 0.000031732 Function value and RMS = -10089.8744999040 0.0000806669 after 4353 LBFGS steps Proposed step size: 0.0002016301 New energy: -10089.8745000605 LBFGS step = 0.000201630 Function value and RMS = -10089.8745000605 0.0001016632 after 4354 LBFGS steps Proposed step size: 0.0003908453 New energy: -10089.8745000865 LBFGS step = 0.000390845 Function value and RMS = -10089.8745000865 0.0001734879 after 4355 LBFGS steps Proposed step size: 0.0007064103 New energy: -10089.8745001052 LBFGS step = 0.000706410 Function value and RMS = -10089.8745001052 0.0001269471 after 4356 LBFGS steps Proposed step size: 0.0002543584 New energy: -10089.8745000819 LBFGS step = 0.000254358 Function value and RMS = -10089.8745000819 0.0000963247 after 4357 LBFGS steps Proposed step size: 0.0003325470 New energy: -10089.8745002653 LBFGS step = 0.000332547 Function value and RMS = -10089.8745002653 0.0001245774 after 4358 LBFGS steps Proposed step size: 0.0002263204 New energy: -10089.8745002327 LBFGS step = 0.000226320 Function value and RMS = -10089.8745002327 0.0001502522 after 4359 LBFGS steps Proposed step size: 0.0002316180 New energy: -10089.8745002560 LBFGS step = 0.000231618 Function value and RMS = -10089.8745002560 0.0001198895 after 4360 LBFGS steps Proposed step size: 0.0006697770 New energy: -10089.8745003631 LBFGS step = 0.000669777 Function value and RMS = -10089.8745003631 0.0001901257 after 4361 LBFGS steps Proposed step size: 0.0002306029 New energy: -10089.8745004768 LBFGS step = 0.000230603 Function value and RMS = -10089.8745004768 0.0001390052 after 4362 LBFGS steps Proposed step size: 0.0000881977 New energy: -10089.8745004702 LBFGS step = 0.000088198 Function value and RMS = -10089.8745004702 0.0001194037 after 4363 LBFGS steps Proposed step size: 0.0005875020 New energy: -10089.8745005578 LBFGS step = 0.000587502 Function value and RMS = -10089.8745005578 0.0001859537 after 4364 LBFGS steps Proposed step size: 0.0004018150 New energy: -10089.8745006137 LBFGS step = 0.000401815 Function value and RMS = -10089.8745006137 0.0001964213 after 4365 LBFGS steps Proposed step size: 0.0000122538 New energy: -10089.8745005671 LBFGS step = 0.000012254 Function value and RMS = -10089.8745005671 0.0001112165 after 4366 LBFGS steps Proposed step size: 0.0001612686 New energy: -10089.8745006397 LBFGS step = 0.000161269 Function value and RMS = -10089.8745006397 0.0000810200 after 4367 LBFGS steps Proposed step size: 0.0002737879 New energy: -10089.8745006546 LBFGS step = 0.000273788 Function value and RMS = -10089.8745006546 0.0001103692 after 4368 LBFGS steps Proposed step size: 0.0004922993 New energy: -10089.8745007254 LBFGS step = 0.000492299 Function value and RMS = -10089.8745007254 0.0001500865 after 4369 LBFGS steps Proposed step size: 0.0009852381 New energy: -10089.8745007841 LBFGS step = 0.000985238 Function value and RMS = -10089.8745007841 0.0002870063 after 4370 LBFGS steps Proposed step size: 0.0002095453 New energy: -10089.8745008353 LBFGS step = 0.000209545 Function value and RMS = -10089.8745008353 0.0000875359 after 4371 LBFGS steps Proposed step size: 0.0000303175 New energy: -10089.8745008297 LBFGS step = 0.000030317 Function value and RMS = -10089.8745008297 0.0000880984 after 4372 LBFGS steps Proposed step size: 0.0001428713 New energy: -10089.8745009368 LBFGS step = 0.000142871 Function value and RMS = -10089.8745009368 0.0001158202 after 4373 LBFGS steps Proposed step size: 0.0004519786 New energy: -10089.8745009471 LBFGS step = 0.000451979 Function value and RMS = -10089.8745009471 0.0002797515 after 4374 LBFGS steps Proposed step size: 0.0002810870 New energy: -10089.8745009908 LBFGS step = 0.000281087 Function value and RMS = -10089.8745009908 0.0001092735 after 4375 LBFGS steps Proposed step size: 0.0002385817 New energy: -10089.8745010467 LBFGS step = 0.000238582 Function value and RMS = -10089.8745010467 0.0000789671 after 4376 LBFGS steps Proposed step size: 0.0002909743 New energy: -10089.8745010570 LBFGS step = 0.000290974 Function value and RMS = -10089.8745010570 0.0000963095 after 4377 LBFGS steps Proposed step size: 0.0003330373 New energy: -10089.8745011501 LBFGS step = 0.000333037 Function value and RMS = -10089.8745011501 0.0001245734 after 4378 LBFGS steps Proposed step size: 0.0006752262 New energy: -10089.8745011436 LBFGS step = 0.000675226 Function value and RMS = -10089.8745011436 0.0002352644 after 4379 LBFGS steps Proposed step size: 0.0001043950 New energy: -10089.8745011641 LBFGS step = 0.000104395 Function value and RMS = -10089.8745011641 0.0000870641 after 4380 LBFGS steps Proposed step size: 0.0000862495 New energy: -10089.8745012097 LBFGS step = 0.000086249 Function value and RMS = -10089.8745012097 0.0000849750 after 4381 LBFGS steps Proposed step size: 0.0000694250 New energy: -10089.8745012293 LBFGS step = 0.000069425 Function value and RMS = -10089.8745012293 0.0001038205 after 4382 LBFGS steps Proposed step size: 0.0003298770 New energy: -10089.8745012498 LBFGS step = 0.000329877 Function value and RMS = -10089.8745012498 0.0002064025 after 4383 LBFGS steps Proposed step size: 0.0003197835 New energy: -10089.8745013410 LBFGS step = 0.000319783 Function value and RMS = -10089.8745013410 0.0000976076 after 4384 LBFGS steps Proposed step size: 0.0002676472 New energy: -10089.8745013904 LBFGS step = 0.000267647 Function value and RMS = -10089.8745013904 0.0000778296 after 4385 LBFGS steps Proposed step size: 0.0003453509 New energy: -10089.8745013708 LBFGS step = 0.000345351 Function value and RMS = -10089.8745013708 0.0001046365 after 4386 LBFGS steps Proposed step size: 0.0003700164 New energy: -10089.8745014211 LBFGS step = 0.000370016 Function value and RMS = -10089.8745014211 0.0001763727 after 4387 LBFGS steps Proposed step size: 0.0001421541 New energy: -10089.8745014453 LBFGS step = 0.000142154 Function value and RMS = -10089.8745014453 0.0001085332 after 4388 LBFGS steps Proposed step size: 0.0000692887 New energy: -10089.8745015673 LBFGS step = 0.000069289 Function value and RMS = -10089.8745015673 0.0000853395 after 4389 LBFGS steps Proposed step size: 0.0000916895 New energy: -10089.8745015217 LBFGS step = 0.000091689 Function value and RMS = -10089.8745015217 0.0001114210 after 4390 LBFGS steps Proposed step size: 0.0002872484 New energy: -10089.8745015617 LBFGS step = 0.000287248 Function value and RMS = -10089.8745015617 0.0001490174 after 4391 LBFGS steps Proposed step size: 0.0003311438 New energy: -10089.8745016484 LBFGS step = 0.000331144 Function value and RMS = -10089.8745016484 0.0001194439 after 4392 LBFGS steps Proposed step size: 0.0004355520 New energy: -10089.8745016893 LBFGS step = 0.000435552 Function value and RMS = -10089.8745016893 0.0001062015 after 4393 LBFGS steps Proposed step size: 0.0004028455 New energy: -10089.8745017871 LBFGS step = 0.000402845 Function value and RMS = -10089.8745017871 0.0001332099 after 4394 LBFGS steps Proposed step size: 0.0002117600 New energy: -10089.8745017275 LBFGS step = 0.000211760 Function value and RMS = -10089.8745017275 0.0001162131 after 4395 LBFGS steps Proposed step size: 0.0003488907 New energy: -10089.8745018123 LBFGS step = 0.000348891 Function value and RMS = -10089.8745018123 0.0001299002 after 4396 LBFGS steps Proposed step size: 0.0002533872 New energy: -10089.8745018486 LBFGS step = 0.000253387 Function value and RMS = -10089.8745018486 0.0001821144 after 4397 LBFGS steps Proposed step size: 0.0000167637 New energy: -10089.8745018793 LBFGS step = 0.000016764 Function value and RMS = -10089.8745018793 0.0001065199 after 4398 LBFGS steps Proposed step size: 0.0001547889 New energy: -10089.8745019259 LBFGS step = 0.000154789 Function value and RMS = -10089.8745019259 0.0001033640 after 4399 LBFGS steps Proposed step size: 0.0002694332 New energy: -10089.8745019017 LBFGS step = 0.000269433 Function value and RMS = -10089.8745019017 0.0001191870 after 4400 LBFGS steps Proposed step size: 0.0006431106 New energy: -10089.8745020349 LBFGS step = 0.000643111 Function value and RMS = -10089.8745020349 0.0002627535 after 4401 LBFGS steps Proposed step size: 0.0003737707 New energy: -10089.8745020516 LBFGS step = 0.000373771 Function value and RMS = -10089.8745020516 0.0001006849 after 4402 LBFGS steps Proposed step size: 0.0001067280 New energy: -10089.8745020730 LBFGS step = 0.000106728 Function value and RMS = -10089.8745020730 0.0000822253 after 4403 LBFGS steps Proposed step size: 0.0002032215 New energy: -10089.8745021010 LBFGS step = 0.000203221 Function value and RMS = -10089.8745021010 0.0001063201 after 4404 LBFGS steps Proposed step size: 0.0003178504 New energy: -10089.8745021475 LBFGS step = 0.000317850 Function value and RMS = -10089.8745021475 0.0001955284 after 4405 LBFGS steps Proposed step size: 0.0001872008 New energy: -10089.8745022072 LBFGS step = 0.000187201 Function value and RMS = -10089.8745022072 0.0001068785 after 4406 LBFGS steps Proposed step size: 0.0002289034 New energy: -10089.8745022248 LBFGS step = 0.000228903 Function value and RMS = -10089.8745022248 0.0000829123 after 4407 LBFGS steps Proposed step size: 0.0002290741 New energy: -10089.8745022751 LBFGS step = 0.000229074 Function value and RMS = -10089.8745022751 0.0001133190 after 4408 LBFGS steps Proposed step size: 0.0004106047 New energy: -10089.8745023794 LBFGS step = 0.000410605 Function value and RMS = -10089.8745023794 0.0001562161 after 4409 LBFGS steps Proposed step size: 0.0002555196 New energy: -10089.8745023413 LBFGS step = 0.000255520 Function value and RMS = -10089.8745023413 0.0000997859 after 4410 LBFGS steps Proposed step size: 0.0002579988 New energy: -10089.8745024549 LBFGS step = 0.000257999 Function value and RMS = -10089.8745024549 0.0000969332 after 4411 LBFGS steps Proposed step size: 0.0002330539 New energy: -10089.8745024120 LBFGS step = 0.000233054 Function value and RMS = -10089.8745024120 0.0001437496 after 4412 LBFGS steps Proposed step size: 0.0002286277 New energy: -10089.8745024949 LBFGS step = 0.000228628 Function value and RMS = -10089.8745024949 0.0001094760 after 4413 LBFGS steps Proposed step size: 0.0002664650 New energy: -10089.8745025164 LBFGS step = 0.000266465 Function value and RMS = -10089.8745025164 0.0000969400 after 4414 LBFGS steps Proposed step size: 0.0003631647 New energy: -10089.8745025517 LBFGS step = 0.000363165 Function value and RMS = -10089.8745025517 0.0001690177 after 4415 LBFGS steps Proposed step size: 0.0001637209 New energy: -10089.8745025508 LBFGS step = 0.000163721 Function value and RMS = -10089.8745025508 0.0001082969 after 4416 LBFGS steps Proposed step size: 0.0001833960 New energy: -10089.8745026290 LBFGS step = 0.000183396 Function value and RMS = -10089.8745026290 0.0001031975 after 4417 LBFGS steps Proposed step size: 0.0003140825 New energy: -10089.8745026812 LBFGS step = 0.000314082 Function value and RMS = -10089.8745026812 0.0001259102 after 4418 LBFGS steps Proposed step size: 0.0004797168 New energy: -10089.8745026793 LBFGS step = 0.000479717 Function value and RMS = -10089.8745026793 0.0002461229 after 4419 LBFGS steps Proposed step size: 0.0000806438 New energy: -10089.8745027967 LBFGS step = 0.000080644 Function value and RMS = -10089.8745027967 0.0001102613 after 4420 LBFGS steps Proposed step size: 0.0001107127 New energy: -10089.8745028405 LBFGS step = 0.000110713 Function value and RMS = -10089.8745028405 0.0000951031 after 4421 LBFGS steps Proposed step size: 0.0002038916 New energy: -10089.8745028432 LBFGS step = 0.000203892 Function value and RMS = -10089.8745028432 0.0001197897 after 4422 LBFGS steps Proposed step size: 0.0003782934 New energy: -10089.8745029038 LBFGS step = 0.000378293 Function value and RMS = -10089.8745029038 0.0001322967 after 4423 LBFGS steps Proposed step size: 0.0008214587 New energy: -10089.8745028460 LBFGS step = 0.000821459 Function value and RMS = -10089.8745028460 0.0005402413 after 4424 LBFGS steps Proposed step size: 0.0001963140 New energy: -10089.8745030239 LBFGS step = 0.000196314 Function value and RMS = -10089.8745030239 0.0000963231 after 4425 LBFGS steps Proposed step size: 0.0000234244 New energy: -10089.8745030174 LBFGS step = 0.000023424 Function value and RMS = -10089.8745030174 0.0000770685 after 4426 LBFGS steps Proposed step size: 0.0002401342 New energy: -10089.8745030500 LBFGS step = 0.000240134 Function value and RMS = -10089.8745030500 0.0001066894 after 4427 LBFGS steps Proposed step size: 0.0003281755 New energy: -10089.8745030835 LBFGS step = 0.000328176 Function value and RMS = -10089.8745030835 0.0001409814 after 4428 LBFGS steps Proposed step size: 0.0007967259 New energy: -10089.8745031394 LBFGS step = 0.000796726 Function value and RMS = -10089.8745031394 0.0002311992 after 4429 LBFGS steps Proposed step size: 0.0000134684 New energy: -10089.8745031338 LBFGS step = 0.000013468 Function value and RMS = -10089.8745031338 0.0000911670 after 4430 LBFGS steps Proposed step size: 0.0000367527 New energy: -10089.8745032018 LBFGS step = 0.000036753 Function value and RMS = -10089.8745032018 0.0000980491 after 4431 LBFGS steps Proposed step size: 0.0001909281 New energy: -10089.8745032707 LBFGS step = 0.000190928 Function value and RMS = -10089.8745032707 0.0001220016 after 4432 LBFGS steps Proposed step size: 0.0005271914 New energy: -10089.8745032493 LBFGS step = 0.000527191 Function value and RMS = -10089.8745032493 0.0002999248 after 4433 LBFGS steps Proposed step size: 0.0002005054 New energy: -10089.8745033331 LBFGS step = 0.000200505 Function value and RMS = -10089.8745033331 0.0001117082 after 4434 LBFGS steps Proposed step size: 0.0001786405 New energy: -10089.8745033536 LBFGS step = 0.000178641 Function value and RMS = -10089.8745033536 0.0000849006 after 4435 LBFGS steps Proposed step size: 0.0002858625 New energy: -10089.8745034449 LBFGS step = 0.000285862 Function value and RMS = -10089.8745034449 0.0001096290 after 4436 LBFGS steps Proposed step size: 0.0003896233 New energy: -10089.8745034784 LBFGS step = 0.000389623 Function value and RMS = -10089.8745034784 0.0001273820 after 4437 LBFGS steps Proposed step size: 0.0008173425 New energy: -10089.8745034421 LBFGS step = 0.000817342 Function value and RMS = -10089.8745034421 0.0004214516 after 4438 LBFGS steps Proposed step size: 0.0000485426 New energy: -10089.8745035985 LBFGS step = 0.000048543 Function value and RMS = -10089.8745035985 0.0001106319 after 4439 LBFGS steps Proposed step size: 0.0000162847 New energy: -10089.8745035902 LBFGS step = 0.000016285 Function value and RMS = -10089.8745035902 0.0000835608 after 4440 LBFGS steps Proposed step size: 0.0001663846 New energy: -10089.8745036209 LBFGS step = 0.000166385 Function value and RMS = -10089.8745036209 0.0001217934 after 4441 LBFGS steps Proposed step size: 0.0003648279 New energy: -10089.8745037895 LBFGS step = 0.000364828 Function value and RMS = -10089.8745037895 0.0001502173 after 4442 LBFGS steps Proposed step size: 0.0010558671 New energy: -10089.8745037215 LBFGS step = 0.001055867 Function value and RMS = -10089.8745037215 0.0003713273 after 4443 LBFGS steps Proposed step size: 0.0000252233 New energy: -10089.8745038323 LBFGS step = 0.000025223 Function value and RMS = -10089.8745038323 0.0001041199 after 4444 LBFGS steps Proposed step size: 0.0000910669 New energy: -10089.8745038547 LBFGS step = 0.000091067 Function value and RMS = -10089.8745038547 0.0000896437 after 4445 LBFGS steps Proposed step size: 0.0002970366 New energy: -10089.8745038956 LBFGS step = 0.000297037 Function value and RMS = -10089.8745038956 0.0001192530 after 4446 LBFGS steps Proposed step size: 0.0004515145 New energy: -10089.8745038984 LBFGS step = 0.000451515 Function value and RMS = -10089.8745038984 0.0001437633 after 4447 LBFGS steps Proposed step size: 0.0010914230 New energy: -10089.8745039217 LBFGS step = 0.001091423 Function value and RMS = -10089.8745039217 0.0004075576 after 4448 LBFGS steps Proposed step size: 0.0001984768 New energy: -10089.8745040307 LBFGS step = 0.000198477 Function value and RMS = -10089.8745040307 0.0001068248 after 4449 LBFGS steps Proposed step size: 0.0000104437 New energy: -10089.8745040214 LBFGS step = 0.000010444 Function value and RMS = -10089.8745040214 0.0000926919 after 4450 LBFGS steps Proposed step size: 0.0002243251 New energy: -10089.8745041620 LBFGS step = 0.000224325 Function value and RMS = -10089.8745041620 0.0001336264 after 4451 LBFGS steps Proposed step size: 0.0004877431 New energy: -10089.8745042393 LBFGS step = 0.000487743 Function value and RMS = -10089.8745042393 0.0001550306 after 4452 LBFGS steps Proposed step size: 0.0013794093 New energy: -10089.8745040921 LBFGS step = 0.001379409 Function value and RMS = -10089.8745040921 0.0005412169 after 4453 LBFGS steps Proposed step size: 0.0002969269 New energy: -10089.8745043026 LBFGS step = 0.000296927 Function value and RMS = -10089.8745043026 0.0001063797 after 4454 LBFGS steps Proposed step size: 0.0000616985 New energy: -10089.8745043119 LBFGS step = 0.000061698 Function value and RMS = -10089.8745043119 0.0000826702 after 4455 LBFGS steps Proposed step size: 0.0003295995 New energy: -10089.8745043976 LBFGS step = 0.000329599 Function value and RMS = -10089.8745043976 0.0001153311 after 4456 LBFGS steps Proposed step size: 0.0003958169 New energy: -10089.8745044833 LBFGS step = 0.000395817 Function value and RMS = -10089.8745044833 0.0001379229 after 4457 LBFGS steps Proposed step size: 0.0011552459 New energy: -10089.8745044265 LBFGS step = 0.001155246 Function value and RMS = -10089.8745044265 0.0004218444 after 4458 LBFGS steps Proposed step size: 0.0001791578 New energy: -10089.8745046249 LBFGS step = 0.000179158 Function value and RMS = -10089.8745046249 0.0001050888 after 4459 LBFGS steps Proposed step size: 0.0000171131 New energy: -10089.8745045243 LBFGS step = 0.000017113 Function value and RMS = -10089.8745045243 0.0000877691 after 4460 LBFGS steps Proposed step size: 0.0002150823 New energy: -10089.8745045587 LBFGS step = 0.000215082 Function value and RMS = -10089.8745045587 0.0001227802 after 4461 LBFGS steps Proposed step size: 0.0004456797 New energy: -10089.8745047022 LBFGS step = 0.000445680 Function value and RMS = -10089.8745047022 0.0001629014 after 4462 LBFGS steps Proposed step size: 0.0010710432 New energy: -10089.8745047264 LBFGS step = 0.001071043 Function value and RMS = -10089.8745047264 0.0002535561 after 4463 LBFGS steps Proposed step size: 0.0000830670 New energy: -10089.8745048288 LBFGS step = 0.000083067 Function value and RMS = -10089.8745048288 0.0001024995 after 4464 LBFGS steps Proposed step size: 0.0001338159 New energy: -10089.8745048447 LBFGS step = 0.000133816 Function value and RMS = -10089.8745048447 0.0001110406 after 4465 LBFGS steps Proposed step size: 0.0002972319 New energy: -10089.8745049257 LBFGS step = 0.000297232 Function value and RMS = -10089.8745049257 0.0001383635 after 4466 LBFGS steps Proposed step size: 0.0006973482 New energy: -10089.8745049573 LBFGS step = 0.000697348 Function value and RMS = -10089.8745049573 0.0003216968 after 4467 LBFGS steps Proposed step size: 0.0002907989 New energy: -10089.8745049862 LBFGS step = 0.000290799 Function value and RMS = -10089.8745049862 0.0001262948 after 4468 LBFGS steps Proposed step size: 0.0001948827 New energy: -10089.8745050626 LBFGS step = 0.000194883 Function value and RMS = -10089.8745050626 0.0000950265 after 4469 LBFGS steps Proposed step size: 0.0002865448 New energy: -10089.8745050738 LBFGS step = 0.000286545 Function value and RMS = -10089.8745050738 0.0001219214 after 4470 LBFGS steps Proposed step size: 0.0004484468 New energy: -10089.8745051920 LBFGS step = 0.000448447 Function value and RMS = -10089.8745051920 0.0001380797 after 4471 LBFGS steps Proposed step size: 0.0010772755 New energy: -10089.8745051548 LBFGS step = 0.001077276 Function value and RMS = -10089.8745051548 0.0004674012 after 4472 LBFGS steps Proposed step size: 0.0001956998 New energy: -10089.8745052880 LBFGS step = 0.000195700 Function value and RMS = -10089.8745052880 0.0001069937 after 4473 LBFGS steps Proposed step size: 0.0000067597 New energy: -10089.8745053029 LBFGS step = 0.000006760 Function value and RMS = -10089.8745053029 0.0000839914 after 4474 LBFGS steps Proposed step size: 0.0002107419 New energy: -10089.8745053085 LBFGS step = 0.000210742 Function value and RMS = -10089.8745053085 0.0001184460 after 4475 LBFGS steps Proposed step size: 0.0004052991 New energy: -10089.8745053690 LBFGS step = 0.000405299 Function value and RMS = -10089.8745053690 0.0001415156 after 4476 LBFGS steps Proposed step size: 0.0011703676 New energy: -10089.8745053196 LBFGS step = 0.001170368 Function value and RMS = -10089.8745053196 0.0005303254 after 4477 LBFGS steps Proposed step size: 0.0001060749 New energy: -10089.8745055189 LBFGS step = 0.000106075 Function value and RMS = -10089.8745055189 0.0001147882 after 4478 LBFGS steps Proposed step size: 0.0000771596 New energy: -10089.8745055161 LBFGS step = 0.000077160 Function value and RMS = -10089.8745055161 0.0000831115 after 4479 LBFGS steps Proposed step size: 0.0003433441 New energy: -10089.8745055934 LBFGS step = 0.000343344 Function value and RMS = -10089.8745055934 0.0001113448 after 4480 LBFGS steps Proposed step size: 0.0004048375 New energy: -10089.8745056437 LBFGS step = 0.000404837 Function value and RMS = -10089.8745056437 0.0001301495 after 4481 LBFGS steps Proposed step size: 0.0010895999 New energy: -10089.8745056400 LBFGS step = 0.001089600 Function value and RMS = -10089.8745056400 0.0004932952 after 4482 LBFGS steps Proposed step size: 0.0001870035 New energy: -10089.8745056586 LBFGS step = 0.000187004 Function value and RMS = -10089.8745056586 0.0001055449 after 4483 LBFGS steps Proposed step size: 0.0000141549 New energy: -10089.8745057909 LBFGS step = 0.000014155 Function value and RMS = -10089.8745057909 0.0000796744 after 4484 LBFGS steps Proposed step size: 0.0001922494 New energy: -10089.8745058058 LBFGS step = 0.000192249 Function value and RMS = -10089.8745058058 0.0001069622 after 4485 LBFGS steps Proposed step size: 0.0003605048 New energy: -10089.8745058281 LBFGS step = 0.000360505 Function value and RMS = -10089.8745058281 0.0001279195 after 4486 LBFGS steps Proposed step size: 0.0010379013 New energy: -10089.8745058458 LBFGS step = 0.001037901 Function value and RMS = -10089.8745058458 0.0003708894 after 4487 LBFGS steps Proposed step size: 0.0000989693 New energy: -10089.8745059455 LBFGS step = 0.000098969 Function value and RMS = -10089.8745059455 0.0000945873 after 4488 LBFGS steps Proposed step size: 0.0000483874 New energy: -10089.8745059716 LBFGS step = 0.000048387 Function value and RMS = -10089.8745059716 0.0000823158 after 4489 LBFGS steps Proposed step size: 0.0002737196 New energy: -10089.8745060507 LBFGS step = 0.000273720 Function value and RMS = -10089.8745060507 0.0001126013 after 4490 LBFGS steps Proposed step size: 0.0004401870 New energy: -10089.8745059883 LBFGS step = 0.000440187 Function value and RMS = -10089.8745059883 0.0001890215 after 4491 LBFGS steps Proposed step size: 0.0005964933 New energy: -10089.8745060982 LBFGS step = 0.000596493 Function value and RMS = -10089.8745060982 0.0001237340 after 4492 LBFGS steps Proposed step size: 0.0002326691 New energy: -10089.8745062305 LBFGS step = 0.000232669 Function value and RMS = -10089.8745062305 0.0000907873 after 4493 LBFGS steps Proposed step size: 0.0003568108 New energy: -10089.8745062174 LBFGS step = 0.000356811 Function value and RMS = -10089.8745062174 0.0001435338 after 4494 LBFGS steps Proposed step size: 0.0003688717 New energy: -10089.8745062845 LBFGS step = 0.000368872 Function value and RMS = -10089.8745062845 0.0002036639 after 4495 LBFGS steps Proposed step size: 0.0000882499 New energy: -10089.8745062612 LBFGS step = 0.000088250 Function value and RMS = -10089.8745062612 0.0001268923 after 4496 LBFGS steps Proposed step size: 0.0003524603 New energy: -10089.8745063823 LBFGS step = 0.000352460 Function value and RMS = -10089.8745063823 0.0001032116 after 4497 LBFGS steps Proposed step size: 0.0002366707 New energy: -10089.8745064121 LBFGS step = 0.000236671 Function value and RMS = -10089.8745064121 0.0001155435 after 4498 LBFGS steps Proposed step size: 0.0008581404 New energy: -10089.8745064111 LBFGS step = 0.000858140 Function value and RMS = -10089.8745064111 0.0003346491 after 4499 LBFGS steps Proposed step size: 0.0002787910 New energy: -10089.8745064987 LBFGS step = 0.000278791 Function value and RMS = -10089.8745064987 0.0001060317 after 4500 LBFGS steps Proposed step size: 0.0000301543 New energy: -10089.8745065322 LBFGS step = 0.000030154 Function value and RMS = -10089.8745065322 0.0000840438 after 4501 LBFGS steps Proposed step size: 0.0001295238 New energy: -10089.8745066123 LBFGS step = 0.000129524 Function value and RMS = -10089.8745066123 0.0001087358 after 4502 LBFGS steps Proposed step size: 0.0004165631 New energy: -10089.8745066291 LBFGS step = 0.000416563 Function value and RMS = -10089.8745066291 0.0002054563 after 4503 LBFGS steps Proposed step size: 0.0002857453 New energy: -10089.8745066877 LBFGS step = 0.000285745 Function value and RMS = -10089.8745066877 0.0001237619 after 4504 LBFGS steps Proposed step size: 0.0004041996 New energy: -10089.8745066486 LBFGS step = 0.000404200 Function value and RMS = -10089.8745066486 0.0000948754 after 4505 LBFGS steps Proposed step size: 0.0003883338 New energy: -10089.8745068060 LBFGS step = 0.000388334 Function value and RMS = -10089.8745068060 0.0001323880 after 4506 LBFGS steps Proposed step size: 0.0004715760 New energy: -10089.8745067939 LBFGS step = 0.000471576 Function value and RMS = -10089.8745067939 0.0001568686 after 4507 LBFGS steps Proposed step size: 0.0002925408 New energy: -10089.8745068638 LBFGS step = 0.000292541 Function value and RMS = -10089.8745068638 0.0001217033 after 4508 LBFGS steps Proposed step size: 0.0003082983 New energy: -10089.8745069914 LBFGS step = 0.000308298 Function value and RMS = -10089.8745069914 0.0001710693 after 4509 LBFGS steps Proposed step size: 0.0000685102 New energy: -10089.8745070398 LBFGS step = 0.000068510 Function value and RMS = -10089.8745070398 0.0001187338 after 4510 LBFGS steps Proposed step size: 0.0000828913 New energy: -10089.8745070007 LBFGS step = 0.000082891 Function value and RMS = -10089.8745070007 0.0001168838 after 4511 LBFGS steps Proposed step size: 0.0004958852 New energy: -10089.8745071068 LBFGS step = 0.000495885 Function value and RMS = -10089.8745071068 0.0001855175 after 4512 LBFGS steps Proposed step size: 0.0006801224 New energy: -10089.8745070584 LBFGS step = 0.000680122 Function value and RMS = -10089.8745070584 0.0002285601 after 4513 LBFGS steps Proposed step size: 0.0000074389 New energy: -10089.8745071571 LBFGS step = 0.000007439 Function value and RMS = -10089.8745071571 0.0001036953 after 4514 LBFGS steps Proposed step size: 0.0001765552 New energy: -10089.8745071786 LBFGS step = 0.000176555 Function value and RMS = -10089.8745071786 0.0000868005 after 4515 LBFGS steps Proposed step size: 0.0003281342 New energy: -10089.8745072316 LBFGS step = 0.000328134 Function value and RMS = -10089.8745072316 0.0001176297 after 4516 LBFGS steps Proposed step size: 0.0004934987 New energy: -10089.8745072838 LBFGS step = 0.000493499 Function value and RMS = -10089.8745072838 0.0002008193 after 4517 LBFGS steps Proposed step size: 0.0005169261 New energy: -10089.8745073304 LBFGS step = 0.000516926 Function value and RMS = -10089.8745073304 0.0001198659 after 4518 LBFGS steps Proposed step size: 0.0000585662 New energy: -10089.8745073853 LBFGS step = 0.000058566 Function value and RMS = -10089.8745073853 0.0000861578 after 4519 LBFGS steps Proposed step size: 0.0001764517 New energy: -10089.8745073797 LBFGS step = 0.000176452 Function value and RMS = -10089.8745073797 0.0001306857 after 4520 LBFGS steps Proposed step size: 0.0003036826 New energy: -10089.8745074766 LBFGS step = 0.000303683 Function value and RMS = -10089.8745074766 0.0001981458 after 4521 LBFGS steps Proposed step size: 0.0001468851 New energy: -10089.8745074105 LBFGS step = 0.000146885 Function value and RMS = -10089.8745074105 0.0001199513 after 4522 LBFGS steps Proposed step size: 0.0004453429 New energy: -10089.8745075502 LBFGS step = 0.000445343 Function value and RMS = -10089.8745075502 0.0000960496 after 4523 LBFGS steps Proposed step size: 0.0002416335 New energy: -10089.8745075790 LBFGS step = 0.000241633 Function value and RMS = -10089.8745075790 0.0001124833 after 4524 LBFGS steps Proposed step size: 0.0007183480 New energy: -10089.8745076414 LBFGS step = 0.000718348 Function value and RMS = -10089.8745076414 0.0002177416 after 4525 LBFGS steps Proposed step size: 0.0006352525 New energy: -10089.8745075874 LBFGS step = 0.000635253 Function value and RMS = -10089.8745075874 0.0001578434 after 4526 LBFGS steps Proposed step size: 0.0000998628 New energy: -10089.8745077504 LBFGS step = 0.000099863 Function value and RMS = -10089.8745077504 0.0000959026 after 4527 LBFGS steps Proposed step size: 0.0000236288 New energy: -10089.8745077997 LBFGS step = 0.000023629 Function value and RMS = -10089.8745077997 0.0001186283 after 4528 LBFGS steps Proposed step size: 0.0003090135 New energy: -10089.8745078845 LBFGS step = 0.000309013 Function value and RMS = -10089.8745078845 0.0001664345 after 4529 LBFGS steps Proposed step size: 0.0005530621 New energy: -10089.8745078035 LBFGS step = 0.000553062 Function value and RMS = -10089.8745078035 0.0001302092 after 4530 LBFGS steps Proposed step size: 0.0008088386 New energy: -10089.8745078640 LBFGS step = 0.000808839 Function value and RMS = -10089.8745078640 0.0001862984 after 4531 LBFGS steps Proposed step size: 0.0007660811 New energy: -10089.8745078808 LBFGS step = 0.000766081 Function value and RMS = -10089.8745078808 0.0001329708 after 4532 LBFGS steps Proposed step size: 0.0000435642 New energy: -10089.8745079888 LBFGS step = 0.000043564 Function value and RMS = -10089.8745079888 0.0001024736 after 4533 LBFGS steps Proposed step size: 0.0000261756 New energy: -10089.8745080624 LBFGS step = 0.000026176 Function value and RMS = -10089.8745080624 0.0001135994 after 4534 LBFGS steps Proposed step size: 0.0003936358 New energy: -10089.8745080885 LBFGS step = 0.000393636 Function value and RMS = -10089.8745080885 0.0002290301 after 4535 LBFGS steps Proposed step size: 0.0001471081 New energy: -10089.8745081471 LBFGS step = 0.000147108 Function value and RMS = -10089.8745081471 0.0001272804 after 4536 LBFGS steps Proposed step size: 0.0004872685 New energy: -10089.8745081406 LBFGS step = 0.000487268 Function value and RMS = -10089.8745081406 0.0001040947 after 4537 LBFGS steps Proposed step size: 0.0004092439 New energy: -10089.8745082356 LBFGS step = 0.000409244 Function value and RMS = -10089.8745082356 0.0001177216 after 4538 LBFGS steps Proposed step size: 0.0007779086 New energy: -10089.8745082291 LBFGS step = 0.000777909 Function value and RMS = -10089.8745082291 0.0002070368 after 4539 LBFGS steps Proposed step size: 0.0009548367 New energy: -10089.8745083380 LBFGS step = 0.000954837 Function value and RMS = -10089.8745083380 0.0001785842 after 4540 LBFGS steps Proposed step size: 0.0002606811 New energy: -10089.8745083828 LBFGS step = 0.000260681 Function value and RMS = -10089.8745083828 0.0000866958 after 4541 LBFGS steps Proposed step size: 0.0001526105 New energy: -10089.8745084554 LBFGS step = 0.000152610 Function value and RMS = -10089.8745084554 0.0000972852 after 4542 LBFGS steps Proposed step size: 0.0001687390 New energy: -10089.8745084172 LBFGS step = 0.000168739 Function value and RMS = -10089.8745084172 0.0001395730 after 4543 LBFGS steps Proposed step size: 0.0005387804 New energy: -10089.8745085467 LBFGS step = 0.000538780 Function value and RMS = -10089.8745085467 0.0001698676 after 4544 LBFGS steps Proposed step size: 0.0005499933 New energy: -10089.8745085886 LBFGS step = 0.000549993 Function value and RMS = -10089.8745085886 0.0001055618 after 4545 LBFGS steps Proposed step size: 0.0005947346 New energy: -10089.8745086351 LBFGS step = 0.000594735 Function value and RMS = -10089.8745086351 0.0001083998 after 4546 LBFGS steps Proposed step size: 0.0004499654 New energy: -10089.8745086715 LBFGS step = 0.000449965 Function value and RMS = -10089.8745086715 0.0001474070 after 4547 LBFGS steps Proposed step size: 0.0004061086 New energy: -10089.8745087795 LBFGS step = 0.000406109 Function value and RMS = -10089.8745087795 0.0001202363 after 4548 LBFGS steps Proposed step size: 0.0001942658 New energy: -10089.8745087776 LBFGS step = 0.000194266 Function value and RMS = -10089.8745087776 0.0001120734 after 4549 LBFGS steps Proposed step size: 0.0001342172 New energy: -10089.8745088167 LBFGS step = 0.000134217 Function value and RMS = -10089.8745088167 0.0001562447 after 4550 LBFGS steps Proposed step size: 0.0000563395 New energy: -10089.8745088233 LBFGS step = 0.000056339 Function value and RMS = -10089.8745088233 0.0001090572 after 4551 LBFGS steps Proposed step size: 0.0002603088 New energy: -10089.8745089341 LBFGS step = 0.000260309 Function value and RMS = -10089.8745089341 0.0001089005 after 4552 LBFGS steps Proposed step size: 0.0004505879 New energy: -10089.8745089928 LBFGS step = 0.000450588 Function value and RMS = -10089.8745089928 0.0001467814 after 4553 LBFGS steps Proposed step size: 0.0006753024 New energy: -10089.8745089713 LBFGS step = 0.000675302 Function value and RMS = -10089.8745089713 0.0001295667 after 4554 LBFGS steps Proposed step size: 0.0002798231 New energy: -10089.8745090403 LBFGS step = 0.000279823 Function value and RMS = -10089.8745090403 0.0001056897 after 4555 LBFGS steps Proposed step size: 0.0004221216 New energy: -10089.8745090999 LBFGS step = 0.000422122 Function value and RMS = -10089.8745090999 0.0001378136 after 4556 LBFGS steps Proposed step size: 0.0001913932 New energy: -10089.8745091371 LBFGS step = 0.000191393 Function value and RMS = -10089.8745091371 0.0001733554 after 4557 LBFGS steps Proposed step size: 0.0000752517 New energy: -10089.8745091306 LBFGS step = 0.000075252 Function value and RMS = -10089.8745091306 0.0001228797 after 4558 LBFGS steps Proposed step size: 0.0002629945 New energy: -10089.8745092349 LBFGS step = 0.000262994 Function value and RMS = -10089.8745092349 0.0001349488 after 4559 LBFGS steps Proposed step size: 0.0002901149 New energy: -10089.8745092573 LBFGS step = 0.000290115 Function value and RMS = -10089.8745092573 0.0001446121 after 4560 LBFGS steps Proposed step size: 0.0004204071 New energy: -10089.8745093420 LBFGS step = 0.000420407 Function value and RMS = -10089.8745093420 0.0001300698 after 4561 LBFGS steps Proposed step size: 0.0010044134 New energy: -10089.8745094147 LBFGS step = 0.001004413 Function value and RMS = -10089.8745094147 0.0002626723 after 4562 LBFGS steps Proposed step size: 0.0004397566 New energy: -10089.8745094622 LBFGS step = 0.000439757 Function value and RMS = -10089.8745094622 0.0001248434 after 4563 LBFGS steps Proposed step size: 0.0000814886 New energy: -10089.8745094733 LBFGS step = 0.000081489 Function value and RMS = -10089.8745094733 0.0001066352 after 4564 LBFGS steps Proposed step size: 0.0001278232 New energy: -10089.8745096000 LBFGS step = 0.000127823 Function value and RMS = -10089.8745096000 0.0001633859 after 4565 LBFGS steps Proposed step size: 0.0003799522 New energy: -10089.8745095767 LBFGS step = 0.000379952 Function value and RMS = -10089.8745095767 0.0002390688 after 4566 LBFGS steps Proposed step size: 0.0001063997 New energy: -10089.8745096345 LBFGS step = 0.000106400 Function value and RMS = -10089.8745096345 0.0001067434 after 4567 LBFGS steps Proposed step size: 0.0003155293 New energy: -10089.8745096996 LBFGS step = 0.000315529 Function value and RMS = -10089.8745096996 0.0000858521 after 4568 LBFGS steps Proposed step size: 0.0004185325 New energy: -10089.8745097481 LBFGS step = 0.000418533 Function value and RMS = -10089.8745097481 0.0001066943 after 4569 LBFGS steps Proposed step size: 0.0004910965 New energy: -10089.8745097639 LBFGS step = 0.000491097 Function value and RMS = -10089.8745097639 0.0001416388 after 4570 LBFGS steps Proposed step size: 0.0011111480 New energy: -10089.8745098067 LBFGS step = 0.001111148 Function value and RMS = -10089.8745098067 0.0002735197 after 4571 LBFGS steps Proposed step size: 0.0003734012 New energy: -10089.8745099017 LBFGS step = 0.000373401 Function value and RMS = -10089.8745099017 0.0000864493 after 4572 LBFGS steps Proposed step size: 0.0001443575 New energy: -10089.8745098785 LBFGS step = 0.000144358 Function value and RMS = -10089.8745098785 0.0000872518 after 4573 LBFGS steps Proposed step size: 0.0000512733 New energy: -10089.8745098962 LBFGS step = 0.000051273 Function value and RMS = -10089.8745098962 0.0001160470 after 4574 LBFGS steps Proposed step size: 0.0004213354 New energy: -10089.8745099548 LBFGS step = 0.000421335 Function value and RMS = -10089.8745099548 0.0002854902 after 4575 LBFGS steps Proposed step size: 0.0003617068 New energy: -10089.8745100321 LBFGS step = 0.000361707 Function value and RMS = -10089.8745100321 0.0001131516 after 4576 LBFGS steps Proposed step size: 0.0004104199 New energy: -10089.8745101057 LBFGS step = 0.000410420 Function value and RMS = -10089.8745101057 0.0000852845 after 4577 LBFGS steps Proposed step size: 0.0004837637 New energy: -10089.8745100955 LBFGS step = 0.000483764 Function value and RMS = -10089.8745100955 0.0001013279 after 4578 LBFGS steps Proposed step size: 0.0004443974 New energy: -10089.8745101113 LBFGS step = 0.000444397 Function value and RMS = -10089.8745101113 0.0001351212 after 4579 LBFGS steps Proposed step size: 0.0006875102 New energy: -10089.8745100638 LBFGS step = 0.000687510 Function value and RMS = -10089.8745100638 0.0002351839 after 4580 LBFGS steps Proposed step size: 0.0002653577 New energy: -10089.8745101942 LBFGS step = 0.000265358 Function value and RMS = -10089.8745101942 0.0000856845 after 4581 LBFGS steps Proposed step size: 0.0002025397 New energy: -10089.8745101681 LBFGS step = 0.000202540 Function value and RMS = -10089.8745101681 0.0000866290 after 4582 LBFGS steps Proposed step size: 0.0000444588 New energy: -10089.8745102864 LBFGS step = 0.000044459 Function value and RMS = -10089.8745102864 0.0001100612 after 4583 LBFGS steps Proposed step size: 0.0003570923 New energy: -10089.8745103190 LBFGS step = 0.000357092 Function value and RMS = -10089.8745103190 0.0001812582 after 4584 LBFGS steps Proposed step size: 0.0006430225 New energy: -10089.8745103693 LBFGS step = 0.000643023 Function value and RMS = -10089.8745103693 0.0001465492 after 4585 LBFGS steps Proposed step size: 0.0003147335 New energy: -10089.8745104615 LBFGS step = 0.000314734 Function value and RMS = -10089.8745104615 0.0000869813 after 4586 LBFGS steps Proposed step size: 0.0005843019 New energy: -10089.8745105183 LBFGS step = 0.000584302 Function value and RMS = -10089.8745105183 0.0001116832 after 4587 LBFGS steps Proposed step size: 0.0003000234 New energy: -10089.8745104745 LBFGS step = 0.000300023 Function value and RMS = -10089.8745104745 0.0001393715 after 4588 LBFGS steps Proposed step size: 0.0004293739 New energy: -10089.8745105639 LBFGS step = 0.000429374 Function value and RMS = -10089.8745105639 0.0001210528 after 4589 LBFGS steps Proposed step size: 0.0002103585 New energy: -10089.8745106552 LBFGS step = 0.000210359 Function value and RMS = -10089.8745106552 0.0002000111 after 4590 LBFGS steps Proposed step size: 0.0000626472 New energy: -10089.8745106738 LBFGS step = 0.000062647 Function value and RMS = -10089.8745106738 0.0001017985 after 4591 LBFGS steps Proposed step size: 0.0000174795 New energy: -10089.8745107325 LBFGS step = 0.000017479 Function value and RMS = -10089.8745107325 0.0000952011 after 4592 LBFGS steps Proposed step size: 0.0002352709 New energy: -10089.8745106710 LBFGS step = 0.000235271 Function value and RMS = -10089.8745106710 0.0001066246 after 4593 LBFGS steps Proposed step size: 0.0005945192 New energy: -10089.8745107139 LBFGS step = 0.000594519 Function value and RMS = -10089.8745107139 0.0002323149 after 4594 LBFGS steps Proposed step size: 0.0004127454 New energy: -10089.8745107995 LBFGS step = 0.000412745 Function value and RMS = -10089.8745107995 0.0001070206 after 4595 LBFGS steps Proposed step size: 0.0002807005 New energy: -10089.8745108908 LBFGS step = 0.000280701 Function value and RMS = -10089.8745108908 0.0000903939 after 4596 LBFGS steps Proposed step size: 0.0003013017 New energy: -10089.8745109001 LBFGS step = 0.000301302 Function value and RMS = -10089.8745109001 0.0001118572 after 4597 LBFGS steps Proposed step size: 0.0003661725 New energy: -10089.8745108899 LBFGS step = 0.000366172 Function value and RMS = -10089.8745108899 0.0002276583 after 4598 LBFGS steps Proposed step size: 0.0000629733 New energy: -10089.8745109951 LBFGS step = 0.000062973 Function value and RMS = -10089.8745109951 0.0001128961 after 4599 LBFGS steps Proposed step size: 0.0000535964 New energy: -10089.8745110845 LBFGS step = 0.000053596 Function value and RMS = -10089.8745110845 0.0000907555 after 4600 LBFGS steps Proposed step size: 0.0001718670 New energy: -10089.8745110510 LBFGS step = 0.000171867 Function value and RMS = -10089.8745110510 0.0001101833 after 4601 LBFGS steps Proposed step size: 0.0004904931 New energy: -10089.8745112028 LBFGS step = 0.000490493 Function value and RMS = -10089.8745112028 0.0002038798 after 4602 LBFGS steps Proposed step size: 0.0004633822 New energy: -10089.8745112186 LBFGS step = 0.000463382 Function value and RMS = -10089.8745112186 0.0000985543 after 4603 LBFGS steps Proposed step size: 0.0002253316 New energy: -10089.8745112829 LBFGS step = 0.000225332 Function value and RMS = -10089.8745112829 0.0000806105 after 4604 LBFGS steps Proposed step size: 0.0003350842 New energy: -10089.8745113490 LBFGS step = 0.000335084 Function value and RMS = -10089.8745113490 0.0001220225 after 4605 LBFGS steps Proposed step size: 0.0003540940 New energy: -10089.8745113257 LBFGS step = 0.000354094 Function value and RMS = -10089.8745113257 0.0002025737 after 4606 LBFGS steps Proposed step size: 0.0000178756 New energy: -10089.8745113891 LBFGS step = 0.000017876 Function value and RMS = -10089.8745113891 0.0001066835 after 4607 LBFGS steps Proposed step size: 0.0000906200 New energy: -10089.8745114077 LBFGS step = 0.000090620 Function value and RMS = -10089.8745114077 0.0000920035 after 4608 LBFGS steps Proposed step size: 0.0001562704 New energy: -10089.8745115148 LBFGS step = 0.000156270 Function value and RMS = -10089.8745115148 0.0001068154 after 4609 LBFGS steps Proposed step size: 0.0005196034 New energy: -10089.8745115465 LBFGS step = 0.000519603 Function value and RMS = -10089.8745115465 0.0001364844 after 4610 LBFGS steps Proposed step size: 0.0010059028 New energy: -10089.8745114980 LBFGS step = 0.001005903 Function value and RMS = -10089.8745114980 0.0005429052 after 4611 LBFGS steps Proposed step size: 0.0002857613 New energy: -10089.8745116154 LBFGS step = 0.000285761 Function value and RMS = -10089.8745116154 0.0000886197 after 4612 LBFGS steps Proposed step size: 0.0000255827 New energy: -10089.8745116051 LBFGS step = 0.000025583 Function value and RMS = -10089.8745116051 0.0000741822 after 4613 LBFGS steps Proposed step size: 0.0002281530 New energy: -10089.8745116917 LBFGS step = 0.000228153 Function value and RMS = -10089.8745116917 0.0000995745 after 4614 LBFGS steps Proposed step size: 0.0004036652 New energy: -10089.8745117309 LBFGS step = 0.000403665 Function value and RMS = -10089.8745117309 0.0001856260 after 4615 LBFGS steps Proposed step size: 0.0002757973 New energy: -10089.8745117662 LBFGS step = 0.000275797 Function value and RMS = -10089.8745117662 0.0001052957 after 4616 LBFGS steps Proposed step size: 0.0002235320 New energy: -10089.8745117960 LBFGS step = 0.000223532 Function value and RMS = -10089.8745117960 0.0000860637 after 4617 LBFGS steps Proposed step size: 0.0003564370 New energy: -10089.8745118501 LBFGS step = 0.000356437 Function value and RMS = -10089.8745118501 0.0001500149 after 4618 LBFGS steps Proposed step size: 0.0001730148 New energy: -10089.8745117970 LBFGS step = 0.000173015 Function value and RMS = -10089.8745117970 0.0001068895 after 4619 LBFGS steps Proposed step size: 0.0002082749 New energy: -10089.8745118603 LBFGS step = 0.000208275 Function value and RMS = -10089.8745118603 0.0000943649 after 4620 LBFGS steps Proposed step size: 0.0004497560 New energy: -10089.8745119208 LBFGS step = 0.000449756 Function value and RMS = -10089.8745119208 0.0001853000 after 4621 LBFGS steps Proposed step size: 0.0002503089 New energy: -10089.8745119786 LBFGS step = 0.000250309 Function value and RMS = -10089.8745119786 0.0001154107 after 4622 LBFGS steps Proposed step size: 0.0001438110 New energy: -10089.8745120512 LBFGS step = 0.000143811 Function value and RMS = -10089.8745120512 0.0001033003 after 4623 LBFGS steps Proposed step size: 0.0004848803 New energy: -10089.8745120848 LBFGS step = 0.000484880 Function value and RMS = -10089.8745120848 0.0001429543 after 4624 LBFGS steps Proposed step size: 0.0004497099 New energy: -10089.8745121397 LBFGS step = 0.000449710 Function value and RMS = -10089.8745121397 0.0002212667 after 4625 LBFGS steps Proposed step size: 0.0000393218 New energy: -10089.8745121285 LBFGS step = 0.000039322 Function value and RMS = -10089.8745121285 0.0001011793 after 4626 LBFGS steps Proposed step size: 0.0000962019 New energy: -10089.8745122300 LBFGS step = 0.000096202 Function value and RMS = -10089.8745122300 0.0000757372 after 4627 LBFGS steps Proposed step size: 0.0002394837 New energy: -10089.8745122049 LBFGS step = 0.000239484 Function value and RMS = -10089.8745122049 0.0001037750 after 4628 LBFGS steps Proposed step size: 0.0003745248 New energy: -10089.8745122813 LBFGS step = 0.000374525 Function value and RMS = -10089.8745122813 0.0001072364 after 4629 LBFGS steps Proposed step size: 0.0008384740 New energy: -10089.8745122198 LBFGS step = 0.000838474 Function value and RMS = -10089.8745122198 0.0005066638 after 4630 LBFGS steps Proposed step size: 0.0001330158 New energy: -10089.8745123493 LBFGS step = 0.000133016 Function value and RMS = -10089.8745123493 0.0000974385 after 4631 LBFGS steps Proposed step size: 0.0000143153 New energy: -10089.8745123334 LBFGS step = 0.000014315 Function value and RMS = -10089.8745123334 0.0000676674 after 4632 LBFGS steps Proposed step size: 0.0002053278 New energy: -10089.8745124070 LBFGS step = 0.000205328 Function value and RMS = -10089.8745124070 0.0000902876 after 4633 LBFGS steps Proposed step size: 0.0002836334 New energy: -10089.8745124703 LBFGS step = 0.000283633 Function value and RMS = -10089.8745124703 0.0001086488 after 4634 LBFGS steps Proposed step size: 0.0009035052 New energy: -10089.8745125029 LBFGS step = 0.000903505 Function value and RMS = -10089.8745125029 0.0003385922 after 4635 LBFGS steps Proposed step size: 0.0001592319 New energy: -10089.8745125309 LBFGS step = 0.000159232 Function value and RMS = -10089.8745125309 0.0000771229 after 4636 LBFGS steps Proposed step size: 0.0000053203 New energy: -10089.8745125523 LBFGS step = 0.000005320 Function value and RMS = -10089.8745125523 0.0000714585 after 4637 LBFGS steps Proposed step size: 0.0001852648 New energy: -10089.8745126436 LBFGS step = 0.000185265 Function value and RMS = -10089.8745126436 0.0000922605 after 4638 LBFGS steps Proposed step size: 0.0004206384 New energy: -10089.8745126631 LBFGS step = 0.000420638 Function value and RMS = -10089.8745126631 0.0002552407 after 4639 LBFGS steps Proposed step size: 0.0002489437 New energy: -10089.8745125998 LBFGS step = 0.000248944 Function value and RMS = -10089.8745125998 0.0001024722 after 4640 LBFGS steps Proposed step size: 0.0002378126 New energy: -10089.8745126761 LBFGS step = 0.000237813 Function value and RMS = -10089.8745126761 0.0000801572 after 4641 LBFGS steps Proposed step size: 0.0003338678 New energy: -10089.8745127162 LBFGS step = 0.000333868 Function value and RMS = -10089.8745127162 0.0000996221 after 4642 LBFGS steps Proposed step size: 0.0004738650 New energy: -10089.8745127758 LBFGS step = 0.000473865 Function value and RMS = -10089.8745127758 0.0001388359 after 4643 LBFGS steps Proposed step size: 0.0008687424 New energy: -10089.8745128280 LBFGS step = 0.000868742 Function value and RMS = -10089.8745128280 0.0002331281 after 4644 LBFGS steps Proposed step size: 0.0001469584 New energy: -10089.8745128410 LBFGS step = 0.000146958 Function value and RMS = -10089.8745128410 0.0000878578 after 4645 LBFGS steps Proposed step size: 0.0000736714 New energy: -10089.8745128913 LBFGS step = 0.000073671 Function value and RMS = -10089.8745128913 0.0000916919 after 4646 LBFGS steps Proposed step size: 0.0001204575 New energy: -10089.8745129211 LBFGS step = 0.000120457 Function value and RMS = -10089.8745129211 0.0001154103 after 4647 LBFGS steps Proposed step size: 0.0004923477 New energy: -10089.8745129369 LBFGS step = 0.000492348 Function value and RMS = -10089.8745129369 0.0002390970 after 4648 LBFGS steps Proposed step size: 0.0004797950 New energy: -10089.8745130673 LBFGS step = 0.000479795 Function value and RMS = -10089.8745130673 0.0001065962 after 4649 LBFGS steps Proposed step size: 0.0003291884 New energy: -10089.8745130347 LBFGS step = 0.000329188 Function value and RMS = -10089.8745130347 0.0000832587 after 4650 LBFGS steps Proposed step size: 0.0004497080 New energy: -10089.8745130999 LBFGS step = 0.000449708 Function value and RMS = -10089.8745130999 0.0001081343 after 4651 LBFGS steps Proposed step size: 0.0004719570 New energy: -10089.8745131744 LBFGS step = 0.000471957 Function value and RMS = -10089.8745131744 0.0001924387 after 4652 LBFGS steps Proposed step size: 0.0001369675 New energy: -10089.8745131996 LBFGS step = 0.000136967 Function value and RMS = -10089.8745131996 0.0001081895 after 4653 LBFGS steps Proposed step size: 0.0000773406 New energy: -10089.8745131996 LBFGS step = 0.000077341 Function value and RMS = -10089.8745131996 0.0000838953 after 4654 LBFGS steps Proposed step size: 0.0001114174 New energy: -10089.8745132722 LBFGS step = 0.000111417 Function value and RMS = -10089.8745132722 0.0000986280 after 4655 LBFGS steps Proposed step size: 0.0004372715 New energy: -10089.8745132918 LBFGS step = 0.000437272 Function value and RMS = -10089.8745132918 0.0002092512 after 4656 LBFGS steps Proposed step size: 0.0003072318 New energy: -10089.8745133700 LBFGS step = 0.000307232 Function value and RMS = -10089.8745133700 0.0001057209 after 4657 LBFGS steps Proposed step size: 0.0002655313 New energy: -10089.8745133774 LBFGS step = 0.000265531 Function value and RMS = -10089.8745133774 0.0000908036 after 4658 LBFGS steps Proposed step size: 0.0004298195 New energy: -10089.8745134640 LBFGS step = 0.000429820 Function value and RMS = -10089.8745134640 0.0001075220 after 4659 LBFGS steps Proposed step size: 0.0005341082 New energy: -10089.8745134156 LBFGS step = 0.000534108 Function value and RMS = -10089.8745134156 0.0002277350 after 4660 LBFGS steps Proposed step size: 0.0001728298 New energy: -10089.8745136112 LBFGS step = 0.000172830 Function value and RMS = -10089.8745136112 0.0001150094 after 4661 LBFGS steps Proposed step size: 0.0001414221 New energy: -10089.8745135283 LBFGS step = 0.000141422 Function value and RMS = -10089.8745135283 0.0000886613 after 4662 LBFGS steps Proposed step size: 0.0001628103 New energy: -10089.8745135451 LBFGS step = 0.000162810 Function value and RMS = -10089.8745135451 0.0001022663 after 4663 LBFGS steps Proposed step size: 0.0004435945 New energy: -10089.8745136252 LBFGS step = 0.000443594 Function value and RMS = -10089.8745136252 0.0001535438 after 4664 LBFGS steps Proposed step size: 0.0005931373 New energy: -10089.8745136224 LBFGS step = 0.000593137 Function value and RMS = -10089.8745136224 0.0001465307 after 4665 LBFGS steps Proposed step size: 0.0000578403 New energy: -10089.8745137509 LBFGS step = 0.000057840 Function value and RMS = -10089.8745137509 0.0000805286 after 4666 LBFGS steps Proposed step size: 0.0001484523 New energy: -10089.8745137360 LBFGS step = 0.000148452 Function value and RMS = -10089.8745137360 0.0000959516 after 4667 LBFGS steps Proposed step size: 0.0002246153 New energy: -10089.8745137360 LBFGS step = 0.000224615 Function value and RMS = -10089.8745137360 0.0001243501 after 4668 LBFGS steps Proposed step size: 0.0005589566 New energy: -10089.8745138086 LBFGS step = 0.000558957 Function value and RMS = -10089.8745138086 0.0001535105 after 4669 LBFGS steps Proposed step size: 0.0002834884 New energy: -10089.8745138319 LBFGS step = 0.000283488 Function value and RMS = -10089.8745138319 0.0001042580 after 4670 LBFGS steps Proposed step size: 0.0001678829 New energy: -10089.8745138887 LBFGS step = 0.000167883 Function value and RMS = -10089.8745138887 0.0001055865 after 4671 LBFGS steps Proposed step size: 0.0002257795 New energy: -10089.8745139940 LBFGS step = 0.000225779 Function value and RMS = -10089.8745139940 0.0001270999 after 4672 LBFGS steps Proposed step size: 0.0005310136 New energy: -10089.8745139856 LBFGS step = 0.000531014 Function value and RMS = -10089.8745139856 0.0001940941 after 4673 LBFGS steps Proposed step size: 0.0001269748 New energy: -10089.8745140079 LBFGS step = 0.000126975 Function value and RMS = -10089.8745140079 0.0001043770 after 4674 LBFGS steps Proposed step size: 0.0001895999 New energy: -10089.8745140228 LBFGS step = 0.000189600 Function value and RMS = -10089.8745140228 0.0001002701 after 4675 LBFGS steps Proposed step size: 0.0002147395 New energy: -10089.8745140154 LBFGS step = 0.000214740 Function value and RMS = -10089.8745140154 0.0001177241 after 4676 LBFGS steps Proposed step size: 0.0006527069 New energy: -10089.8745140983 LBFGS step = 0.000652707 Function value and RMS = -10089.8745140983 0.0002609793 after 4677 LBFGS steps Proposed step size: 0.0001405514 New energy: -10089.8745141644 LBFGS step = 0.000140551 Function value and RMS = -10089.8745141644 0.0001005492 after 4678 LBFGS steps Proposed step size: 0.0000759847 New energy: -10089.8745141681 LBFGS step = 0.000075985 Function value and RMS = -10089.8745141681 0.0000859133 after 4679 LBFGS steps Proposed step size: 0.0001945176 New energy: -10089.8745141663 LBFGS step = 0.000194518 Function value and RMS = -10089.8745141663 0.0001088593 after 4680 LBFGS steps Proposed step size: 0.0003608866 New energy: -10089.8745142557 LBFGS step = 0.000360887 Function value and RMS = -10089.8745142557 0.0001418430 after 4681 LBFGS steps Proposed step size: 0.0006602771 New energy: -10089.8745142827 LBFGS step = 0.000660277 Function value and RMS = -10089.8745142827 0.0001700364 after 4682 LBFGS steps Proposed step size: 0.0001104169 New energy: -10089.8745143544 LBFGS step = 0.000110417 Function value and RMS = -10089.8745143544 0.0000890567 after 4683 LBFGS steps Proposed step size: 0.0001049820 New energy: -10089.8745143637 LBFGS step = 0.000104982 Function value and RMS = -10089.8745143637 0.0001075585 after 4684 LBFGS steps Proposed step size: 0.0002035576 New energy: -10089.8745144671 LBFGS step = 0.000203558 Function value and RMS = -10089.8745144671 0.0001280080 after 4685 LBFGS steps Proposed step size: 0.0006286852 New energy: -10089.8745144438 LBFGS step = 0.000628685 Function value and RMS = -10089.8745144438 0.0002749687 after 4686 LBFGS steps Proposed step size: 0.0001652715 New energy: -10089.8745145369 LBFGS step = 0.000165271 Function value and RMS = -10089.8745145369 0.0000981902 after 4687 LBFGS steps Proposed step size: 0.0001328248 New energy: -10089.8745145844 LBFGS step = 0.000132825 Function value and RMS = -10089.8745145844 0.0000868107 after 4688 LBFGS steps Proposed step size: 0.0002499791 New energy: -10089.8745145947 LBFGS step = 0.000249979 Function value and RMS = -10089.8745145947 0.0001139354 after 4689 LBFGS steps Proposed step size: 0.0004055530 New energy: -10089.8745146347 LBFGS step = 0.000405553 Function value and RMS = -10089.8745146347 0.0001452978 after 4690 LBFGS steps Proposed step size: 0.0008268760 New energy: -10089.8745146245 LBFGS step = 0.000826876 Function value and RMS = -10089.8745146245 0.0002602806 after 4691 LBFGS steps Proposed step size: 0.0000998064 New energy: -10089.8745146999 LBFGS step = 0.000099806 Function value and RMS = -10089.8745146999 0.0000858834 after 4692 LBFGS steps Proposed step size: 0.0000203809 New energy: -10089.8745147530 LBFGS step = 0.000020381 Function value and RMS = -10089.8745147530 0.0000843138 after 4693 LBFGS steps Proposed step size: 0.0001274998 New energy: -10089.8745147176 LBFGS step = 0.000127500 Function value and RMS = -10089.8745147176 0.0001058671 after 4694 LBFGS steps Proposed step size: 0.0003786958 New energy: -10089.8745148480 LBFGS step = 0.000378696 Function value and RMS = -10089.8745148480 0.0001486734 after 4695 LBFGS steps Proposed step size: 0.0007363899 New energy: -10089.8745148508 LBFGS step = 0.000736390 Function value and RMS = -10089.8745148508 0.0002041959 after 4696 LBFGS steps Proposed step size: 0.0000146318 New energy: -10089.8745149449 LBFGS step = 0.000014632 Function value and RMS = -10089.8745149449 0.0000816307 after 4697 LBFGS steps Proposed step size: 0.0000995293 New energy: -10089.8745148927 LBFGS step = 0.000099529 Function value and RMS = -10089.8745148927 0.0000892236 after 4698 LBFGS steps Proposed step size: 0.0002139576 New energy: -10089.8745149644 LBFGS step = 0.000213958 Function value and RMS = -10089.8745149644 0.0001157225 after 4699 LBFGS steps Proposed step size: 0.0004513157 New energy: -10089.8745150492 LBFGS step = 0.000451316 Function value and RMS = -10089.8745150492 0.0002072928 after 4700 LBFGS steps Proposed step size: 0.0004848125 New energy: -10089.8745150575 LBFGS step = 0.000484813 Function value and RMS = -10089.8745150575 0.0001153057 after 4701 LBFGS steps Proposed step size: 0.0001554293 New energy: -10089.8745150566 LBFGS step = 0.000155429 Function value and RMS = -10089.8745150566 0.0000873373 after 4702 LBFGS steps Proposed step size: 0.0002502707 New energy: -10089.8745151656 LBFGS step = 0.000250271 Function value and RMS = -10089.8745151656 0.0001374394 after 4703 LBFGS steps Proposed step size: 0.0002979063 New energy: -10089.8745150212 LBFGS step = 0.000297906 Function value and RMS = -10089.8745150212 0.0001544820 after 4704 LBFGS steps Proposed step size: 0.0002182360 New energy: -10089.8745151181 LBFGS step = 0.000218236 Function value and RMS = -10089.8745151181 0.0001166094 after 4705 LBFGS steps Proposed step size: 0.0005192473 New energy: -10089.8745151190 LBFGS step = 0.000519247 Function value and RMS = -10089.8745151190 0.0001523793 after 4706 LBFGS steps Proposed step size: 0.0002661909 New energy: -10089.8745151618 LBFGS step = 0.000266191 Function value and RMS = -10089.8745151618 0.0001459958 after 4707 LBFGS steps Proposed step size: 0.0000334624 New energy: -10089.8745152056 LBFGS step = 0.000033462 Function value and RMS = -10089.8745152056 0.0001114564 after 4708 LBFGS steps Proposed step size: 0.0003592661 New energy: -10089.8745153127 LBFGS step = 0.000359266 Function value and RMS = -10089.8745153127 0.0001033773 after 4709 LBFGS steps Proposed step size: 0.0003016832 New energy: -10089.8745152932 LBFGS step = 0.000301683 Function value and RMS = -10089.8745152932 0.0001458668 after 4710 LBFGS steps Proposed step size: 0.0002266432 New energy: -10089.8745153705 LBFGS step = 0.000226643 Function value and RMS = -10089.8745153705 0.0001196300 after 4711 LBFGS steps Proposed step size: 0.0007309480 New energy: -10089.8745154291 LBFGS step = 0.000730948 Function value and RMS = -10089.8745154291 0.0002175361 after 4712 LBFGS steps Proposed step size: 0.0002611929 New energy: -10089.8745154412 LBFGS step = 0.000261193 Function value and RMS = -10089.8745154412 0.0001357255 after 4713 LBFGS steps Proposed step size: 0.0001019774 New energy: -10089.8745154766 LBFGS step = 0.000101977 Function value and RMS = -10089.8745154766 0.0000953507 after 4714 LBFGS steps Proposed step size: 0.0000368281 New energy: -10089.8745155511 LBFGS step = 0.000036828 Function value and RMS = -10089.8745155511 0.0000789657 after 4715 LBFGS steps Proposed step size: 0.0003503947 New energy: -10089.8745155362 LBFGS step = 0.000350395 Function value and RMS = -10089.8745155362 0.0001662005 after 4716 LBFGS steps Proposed step size: 0.0003386565 New energy: -10089.8745155660 LBFGS step = 0.000338657 Function value and RMS = -10089.8745155660 0.0001074832 after 4717 LBFGS steps Proposed step size: 0.0005484132 New energy: -10089.8745156713 LBFGS step = 0.000548413 Function value and RMS = -10089.8745156713 0.0000894342 after 4718 LBFGS steps Proposed step size: 0.0004218706 New energy: -10089.8745156815 LBFGS step = 0.000421871 Function value and RMS = -10089.8745156815 0.0001331657 after 4719 LBFGS steps Proposed step size: 0.0002026287 New energy: -10089.8745157793 LBFGS step = 0.000202629 Function value and RMS = -10089.8745157793 0.0001055093 after 4720 LBFGS steps Proposed step size: 0.0001267050 New energy: -10089.8745158268 LBFGS step = 0.000126705 Function value and RMS = -10089.8745158268 0.0001003837 after 4721 LBFGS steps Proposed step size: 0.0002186812 New energy: -10089.8745157886 LBFGS step = 0.000218681 Function value and RMS = -10089.8745157886 0.0001780151 after 4722 LBFGS steps Proposed step size: 0.0001215987 New energy: -10089.8745158520 LBFGS step = 0.000121599 Function value and RMS = -10089.8745158520 0.0001027672 after 4723 LBFGS steps Proposed step size: 0.0003186346 New energy: -10089.8745158650 LBFGS step = 0.000318635 Function value and RMS = -10089.8745158650 0.0000975094 after 4724 LBFGS steps Proposed step size: 0.0004238564 New energy: -10089.8745158995 LBFGS step = 0.000423856 Function value and RMS = -10089.8745158995 0.0001101323 after 4725 LBFGS steps Proposed step size: 0.0008145099 New energy: -10089.8745159423 LBFGS step = 0.000814510 Function value and RMS = -10089.8745159423 0.0002709090 after 4726 LBFGS steps Proposed step size: 0.0001114019 New energy: -10089.8745160447 LBFGS step = 0.000111402 Function value and RMS = -10089.8745160447 0.0000974874 after 4727 LBFGS steps Proposed step size: 0.0000128162 New energy: -10089.8745159348 LBFGS step = 0.000012816 Function value and RMS = -10089.8745159348 0.0000825467 after 4728 LBFGS steps Proposed step size: 0.0001032061 New energy: -10089.8745160745 LBFGS step = 0.000103206 Function value and RMS = -10089.8745160745 0.0001036240 after 4729 LBFGS steps Proposed step size: 0.0002968484 New energy: -10089.8745160643 LBFGS step = 0.000296848 Function value and RMS = -10089.8745160643 0.0001562089 after 4730 LBFGS steps Proposed step size: 0.0006137896 New energy: -10089.8745161397 LBFGS step = 0.000613790 Function value and RMS = -10089.8745161397 0.0001367989 after 4731 LBFGS steps Proposed step size: 0.0001696159 New energy: -10089.8745161705 LBFGS step = 0.000169616 Function value and RMS = -10089.8745161705 0.0000856083 after 4732 LBFGS steps Proposed step size: 0.0002467900 New energy: -10089.8745162943 LBFGS step = 0.000246790 Function value and RMS = -10089.8745162943 0.0001061443 after 4733 LBFGS steps Proposed step size: 0.0002706665 New energy: -10089.8745162850 LBFGS step = 0.000270666 Function value and RMS = -10089.8745162850 0.0001368159 after 4734 LBFGS steps Proposed step size: 0.0005327900 New energy: -10089.8745163297 LBFGS step = 0.000532790 Function value and RMS = -10089.8745163297 0.0001220971 after 4735 LBFGS steps Proposed step size: 0.0003428809 New energy: -10089.8745163428 LBFGS step = 0.000342881 Function value and RMS = -10089.8745163428 0.0001688705 after 4736 LBFGS steps Proposed step size: 0.0000824928 New energy: -10089.8745163837 LBFGS step = 0.000082493 Function value and RMS = -10089.8745163837 0.0000985861 after 4737 LBFGS steps Proposed step size: 0.0000964992 New energy: -10089.8745164452 LBFGS step = 0.000096499 Function value and RMS = -10089.8745164452 0.0000935183 after 4738 LBFGS steps Proposed step size: 0.0002476477 New energy: -10089.8745164787 LBFGS step = 0.000247648 Function value and RMS = -10089.8745164787 0.0001202425 after 4739 LBFGS steps Proposed step size: 0.0005541098 New energy: -10089.8745164014 LBFGS step = 0.000554110 Function value and RMS = -10089.8745164014 0.0001812933 after 4740 LBFGS steps Proposed step size: 0.0001630735 New energy: -10089.8745165132 LBFGS step = 0.000163074 Function value and RMS = -10089.8745165132 0.0000931946 after 4741 LBFGS steps Proposed step size: 0.0001724906 New energy: -10089.8745165588 LBFGS step = 0.000172491 Function value and RMS = -10089.8745165588 0.0000927954 after 4742 LBFGS steps Proposed step size: 0.0002502492 New energy: -10089.8745166557 LBFGS step = 0.000250249 Function value and RMS = -10089.8745166557 0.0001158929 after 4743 LBFGS steps Proposed step size: 0.0004744193 New energy: -10089.8745166119 LBFGS step = 0.000474419 Function value and RMS = -10089.8745166119 0.0002287094 after 4744 LBFGS steps Proposed step size: 0.0001619388 New energy: -10089.8745167516 LBFGS step = 0.000161939 Function value and RMS = -10089.8745167516 0.0000987428 after 4745 LBFGS steps Proposed step size: 0.0000849103 New energy: -10089.8745166715 LBFGS step = 0.000084910 Function value and RMS = -10089.8745166715 0.0000828463 after 4746 LBFGS steps Proposed step size: 0.0001526367 New energy: -10089.8745166762 LBFGS step = 0.000152637 Function value and RMS = -10089.8745166762 0.0001042976 after 4747 LBFGS steps Proposed step size: 0.0003326758 New energy: -10089.8745167721 LBFGS step = 0.000332676 Function value and RMS = -10089.8745167721 0.0001512438 after 4748 LBFGS steps Proposed step size: 0.0004924922 New energy: -10089.8745168298 LBFGS step = 0.000492492 Function value and RMS = -10089.8745168298 0.0001400160 after 4749 LBFGS steps Proposed step size: 0.0001249453 New energy: -10089.8745168075 LBFGS step = 0.000124945 Function value and RMS = -10089.8745168075 0.0000844396 after 4750 LBFGS steps Proposed step size: 0.0001845836 New energy: -10089.8745169314 LBFGS step = 0.000184584 Function value and RMS = -10089.8745169314 0.0001028487 after 4751 LBFGS steps Proposed step size: 0.0001950481 New energy: -10089.8745169165 LBFGS step = 0.000195048 Function value and RMS = -10089.8745169165 0.0001221618 after 4752 LBFGS steps Proposed step size: 0.0004470271 New energy: -10089.8745169640 LBFGS step = 0.000447027 Function value and RMS = -10089.8745169640 0.0001160444 after 4753 LBFGS steps Proposed step size: 0.0004038347 New energy: -10089.8745170729 LBFGS step = 0.000403835 Function value and RMS = -10089.8745170729 0.0001897208 after 4754 LBFGS steps Proposed step size: 0.0000692677 New energy: -10089.8745169584 LBFGS step = 0.000069268 Function value and RMS = -10089.8745169584 0.0001004195 after 4755 LBFGS steps Proposed step size: 0.0001093055 New energy: -10089.8745170608 LBFGS step = 0.000109305 Function value and RMS = -10089.8745170608 0.0000923625 after 4756 LBFGS steps Proposed step size: 0.0002278606 New energy: -10089.8745171214 LBFGS step = 0.000227861 Function value and RMS = -10089.8745171214 0.0001054932 after 4757 LBFGS steps Proposed step size: 0.0004892174 New energy: -10089.8745171428 LBFGS step = 0.000489217 Function value and RMS = -10089.8745171428 0.0002098173 after 4758 LBFGS steps Proposed step size: 0.0003879686 New energy: -10089.8745171791 LBFGS step = 0.000387969 Function value and RMS = -10089.8745171791 0.0000991304 after 4759 LBFGS steps Proposed step size: 0.0001324058 New energy: -10089.8745171949 LBFGS step = 0.000132406 Function value and RMS = -10089.8745171949 0.0000804206 after 4760 LBFGS steps Proposed step size: 0.0002668406 New energy: -10089.8745172368 LBFGS step = 0.000266841 Function value and RMS = -10089.8745172368 0.0001185013 after 4761 LBFGS steps Proposed step size: 0.0003149752 New energy: -10089.8745173477 LBFGS step = 0.000314975 Function value and RMS = -10089.8745173477 0.0001789353 after 4762 LBFGS steps Proposed step size: 0.0000890503 New energy: -10089.8745173514 LBFGS step = 0.000089050 Function value and RMS = -10089.8745173514 0.0001042618 after 4763 LBFGS steps Proposed step size: 0.0002331413 New energy: -10089.8745173868 LBFGS step = 0.000233141 Function value and RMS = -10089.8745173868 0.0000861298 after 4764 LBFGS steps Proposed step size: 0.0001766066 New energy: -10089.8745173970 LBFGS step = 0.000176607 Function value and RMS = -10089.8745173970 0.0000991861 after 4765 LBFGS steps Proposed step size: 0.0006300621 New energy: -10089.8745174194 LBFGS step = 0.000630062 Function value and RMS = -10089.8745174194 0.0002662814 after 4766 LBFGS steps Proposed step size: 0.0001785836 New energy: -10089.8745174808 LBFGS step = 0.000178584 Function value and RMS = -10089.8745174808 0.0000950996 after 4767 LBFGS steps Proposed step size: 0.0000404705 New energy: -10089.8745175451 LBFGS step = 0.000040471 Function value and RMS = -10089.8745175451 0.0000831171 after 4768 LBFGS steps Proposed step size: 0.0001929400 New energy: -10089.8745175702 LBFGS step = 0.000192940 Function value and RMS = -10089.8745175702 0.0001055241 after 4769 LBFGS steps Proposed step size: 0.0003901263 New energy: -10089.8745176280 LBFGS step = 0.000390126 Function value and RMS = -10089.8745176280 0.0002117599 after 4770 LBFGS steps Proposed step size: 0.0002252094 New energy: -10089.8745176308 LBFGS step = 0.000225209 Function value and RMS = -10089.8745176308 0.0001061341 after 4771 LBFGS steps Proposed step size: 0.0002523173 New energy: -10089.8745176774 LBFGS step = 0.000252317 Function value and RMS = -10089.8745176774 0.0000812498 after 4772 LBFGS steps Proposed step size: 0.0002441123 New energy: -10089.8745177072 LBFGS step = 0.000244112 Function value and RMS = -10089.8745177072 0.0001023314 after 4773 LBFGS steps Proposed step size: 0.0004299662 New energy: -10089.8745177854 LBFGS step = 0.000429966 Function value and RMS = -10089.8745177854 0.0001866361 after 4774 LBFGS steps Proposed step size: 0.0003139724 New energy: -10089.8745177714 LBFGS step = 0.000313972 Function value and RMS = -10089.8745177714 0.0001043644 after 4775 LBFGS steps Proposed step size: 0.0001120258 New energy: -10089.8745177770 LBFGS step = 0.000112026 Function value and RMS = -10089.8745177770 0.0000827773 after 4776 LBFGS steps Proposed step size: 0.0001755428 New energy: -10089.8745178180 LBFGS step = 0.000175543 Function value and RMS = -10089.8745178180 0.0001242526 after 4777 LBFGS steps Proposed step size: 0.0002266621 New energy: -10089.8745179130 LBFGS step = 0.000226662 Function value and RMS = -10089.8745179130 0.0001364906 after 4778 LBFGS steps Proposed step size: 0.0001724072 New energy: -10089.8745179111 LBFGS step = 0.000172407 Function value and RMS = -10089.8745179111 0.0001032660 after 4779 LBFGS steps Proposed step size: 0.0005004692 New energy: -10089.8745179148 LBFGS step = 0.000500469 Function value and RMS = -10089.8745179148 0.0001349823 after 4780 LBFGS steps Proposed step size: 0.0003323143 New energy: -10089.8745179642 LBFGS step = 0.000332314 Function value and RMS = -10089.8745179642 0.0001725583 after 4781 LBFGS steps Proposed step size: 0.0000271286 New energy: -10089.8745179782 LBFGS step = 0.000027129 Function value and RMS = -10089.8745179782 0.0001099777 after 4782 LBFGS steps Proposed step size: 0.0002118282 New energy: -10089.8745180359 LBFGS step = 0.000211828 Function value and RMS = -10089.8745180359 0.0000904967 after 4783 LBFGS steps Proposed step size: 0.0001878122 New energy: -10089.8745181412 LBFGS step = 0.000187812 Function value and RMS = -10089.8745181412 0.0000973087 after 4784 LBFGS steps Proposed step size: 0.0005937116 New energy: -10089.8745181328 LBFGS step = 0.000593712 Function value and RMS = -10089.8745181328 0.0002548840 after 4785 LBFGS steps Proposed step size: 0.0004379639 New energy: -10089.8745182510 LBFGS step = 0.000437964 Function value and RMS = -10089.8745182510 0.0001061719 after 4786 LBFGS steps Proposed step size: 0.0000081716 New energy: -10089.8745182110 LBFGS step = 0.000008172 Function value and RMS = -10089.8745182110 0.0000787838 after 4787 LBFGS steps Proposed step size: 0.0001120329 New energy: -10089.8745182408 LBFGS step = 0.000112033 Function value and RMS = -10089.8745182408 0.0001038940 after 4788 LBFGS steps Proposed step size: 0.0002765329 New energy: -10089.8745183051 LBFGS step = 0.000276533 Function value and RMS = -10089.8745183051 0.0001926156 after 4789 LBFGS steps Proposed step size: 0.0001514079 New energy: -10089.8745183693 LBFGS step = 0.000151408 Function value and RMS = -10089.8745183693 0.0001133861 after 4790 LBFGS steps Proposed step size: 0.0003655236 New energy: -10089.8745183656 LBFGS step = 0.000365524 Function value and RMS = -10089.8745183656 0.0000844568 after 4791 LBFGS steps Proposed step size: 0.0001980198 New energy: -10089.8745183991 LBFGS step = 0.000198020 Function value and RMS = -10089.8745183991 0.0000947135 after 4792 LBFGS steps Proposed step size: 0.0007520280 New energy: -10089.8745184783 LBFGS step = 0.000752028 Function value and RMS = -10089.8745184783 0.0002992785 after 4793 LBFGS steps Proposed step size: 0.0001099465 New energy: -10089.8745184522 LBFGS step = 0.000109947 Function value and RMS = -10089.8745184522 0.0000966855 after 4794 LBFGS steps Proposed step size: 0.0000422432 New energy: -10089.8745185239 LBFGS step = 0.000042243 Function value and RMS = -10089.8745185239 0.0000784112 after 4795 LBFGS steps Proposed step size: 0.0000941663 New energy: -10089.8745185779 LBFGS step = 0.000094166 Function value and RMS = -10089.8745185779 0.0000918777 after 4796 LBFGS steps Proposed step size: 0.0003622583 New energy: -10089.8745185845 LBFGS step = 0.000362258 Function value and RMS = -10089.8745185845 0.0002184858 after 4797 LBFGS steps Proposed step size: 0.0001623180 New energy: -10089.8745186413 LBFGS step = 0.000162318 Function value and RMS = -10089.8745186413 0.0001017145 after 4798 LBFGS steps Proposed step size: 0.0002551790 New energy: -10089.8745186180 LBFGS step = 0.000255179 Function value and RMS = -10089.8745186180 0.0000757211 after 4799 LBFGS steps Proposed step size: 0.0002573705 New energy: -10089.8745186562 LBFGS step = 0.000257370 Function value and RMS = -10089.8745186562 0.0000899037 after 4800 LBFGS steps Proposed step size: 0.0003920701 New energy: -10089.8745186934 LBFGS step = 0.000392070 Function value and RMS = -10089.8745186934 0.0001409116 after 4801 LBFGS steps Proposed step size: 0.0005790672 New energy: -10089.8745187735 LBFGS step = 0.000579067 Function value and RMS = -10089.8745187735 0.0001501235 after 4802 LBFGS steps Proposed step size: 0.0000598497 New energy: -10089.8745187484 LBFGS step = 0.000059850 Function value and RMS = -10089.8745187484 0.0000780850 after 4803 LBFGS steps Proposed step size: 0.0000632206 New energy: -10089.8745188517 LBFGS step = 0.000063221 Function value and RMS = -10089.8745188517 0.0000874253 after 4804 LBFGS steps Proposed step size: 0.0001424588 New energy: -10089.8745188043 LBFGS step = 0.000142459 Function value and RMS = -10089.8745188043 0.0001077746 after 4805 LBFGS steps Proposed step size: 0.0004991438 New energy: -10089.8745188192 LBFGS step = 0.000499144 Function value and RMS = -10089.8745188192 0.0001823163 after 4806 LBFGS steps Proposed step size: 0.0003157960 New energy: -10089.8745189095 LBFGS step = 0.000315796 Function value and RMS = -10089.8745189095 0.0000913009 after 4807 LBFGS steps Proposed step size: 0.0002084431 New energy: -10089.8745189309 LBFGS step = 0.000208443 Function value and RMS = -10089.8745189309 0.0000879600 after 4808 LBFGS steps Proposed step size: 0.0003383215 New energy: -10089.8745189942 LBFGS step = 0.000338321 Function value and RMS = -10089.8745189942 0.0001113316 after 4809 LBFGS steps Proposed step size: 0.0004970800 New energy: -10089.8745190520 LBFGS step = 0.000497080 Function value and RMS = -10089.8745190520 0.0002222024 after 4810 LBFGS steps Proposed step size: 0.0000726645 New energy: -10089.8745190967 LBFGS step = 0.000072664 Function value and RMS = -10089.8745190967 0.0001038996 after 4811 LBFGS steps Proposed step size: 0.0000427479 New energy: -10089.8745190706 LBFGS step = 0.000042748 Function value and RMS = -10089.8745190706 0.0000785291 after 4812 LBFGS steps Proposed step size: 0.0000951255 New energy: -10089.8745191069 LBFGS step = 0.000095126 Function value and RMS = -10089.8745191069 0.0000943572 after 4813 LBFGS steps Proposed step size: 0.0003440493 New energy: -10089.8745190781 LBFGS step = 0.000344049 Function value and RMS = -10089.8745190781 0.0001307804 after 4814 LBFGS steps Proposed step size: 0.0006626178 New energy: -10089.8745191330 LBFGS step = 0.000662618 Function value and RMS = -10089.8745191330 0.0002318441 after 4815 LBFGS steps Proposed step size: 0.0000417601 New energy: -10089.8745192615 LBFGS step = 0.000041760 Function value and RMS = -10089.8745192615 0.0000858618 after 4816 LBFGS steps Proposed step size: 0.0001018869 New energy: -10089.8745192317 LBFGS step = 0.000101887 Function value and RMS = -10089.8745192317 0.0000827458 after 4817 LBFGS steps Proposed step size: 0.0002262625 New energy: -10089.8745192941 LBFGS step = 0.000226262 Function value and RMS = -10089.8745192941 0.0001056702 after 4818 LBFGS steps Proposed step size: 0.0004079719 New energy: -10089.8745193286 LBFGS step = 0.000407972 Function value and RMS = -10089.8745193286 0.0001611896 after 4819 LBFGS steps Proposed step size: 0.0005851754 New energy: -10089.8745193752 LBFGS step = 0.000585175 Function value and RMS = -10089.8745193752 0.0001352959 after 4820 LBFGS steps Proposed step size: 0.0000231608 New energy: -10089.8745194431 LBFGS step = 0.000023161 Function value and RMS = -10089.8745194431 0.0000793895 after 4821 LBFGS steps Proposed step size: 0.0000906651 New energy: -10089.8745194245 LBFGS step = 0.000090665 Function value and RMS = -10089.8745194245 0.0001048168 after 4822 LBFGS steps Proposed step size: 0.0002110569 New energy: -10089.8745194422 LBFGS step = 0.000211057 Function value and RMS = -10089.8745194422 0.0001349081 after 4823 LBFGS steps Proposed step size: 0.0004631671 New energy: -10089.8745195782 LBFGS step = 0.000463167 Function value and RMS = -10089.8745195782 0.0001133647 after 4824 LBFGS steps Proposed step size: 0.0004037048 New energy: -10089.8745195745 LBFGS step = 0.000403705 Function value and RMS = -10089.8745195745 0.0001299303 after 4825 LBFGS steps Proposed step size: 0.0003164351 New energy: -10089.8745195745 LBFGS step = 0.000316435 Function value and RMS = -10089.8745195745 0.0001007524 after 4826 LBFGS steps Proposed step size: 0.0001410281 New energy: -10089.8745196229 LBFGS step = 0.000141028 Function value and RMS = -10089.8745196229 0.0000978468 after 4827 LBFGS steps Proposed step size: 0.0002111851 New energy: -10089.8745196406 LBFGS step = 0.000211185 Function value and RMS = -10089.8745196406 0.0001254423 after 4828 LBFGS steps Proposed step size: 0.0003162593 New energy: -10089.8745197104 LBFGS step = 0.000316259 Function value and RMS = -10089.8745197104 0.0001339305 after 4829 LBFGS steps Proposed step size: 0.0000864809 New energy: -10089.8745197551 LBFGS step = 0.000086481 Function value and RMS = -10089.8745197551 0.0000885779 after 4830 LBFGS steps Proposed step size: 0.0001946395 New energy: -10089.8745197654 LBFGS step = 0.000194639 Function value and RMS = -10089.8745197654 0.0000979591 after 4831 LBFGS steps Proposed step size: 0.0002409958 New energy: -10089.8745197533 LBFGS step = 0.000240996 Function value and RMS = -10089.8745197533 0.0001216608 after 4832 LBFGS steps Proposed step size: 0.0004248373 New energy: -10089.8745197728 LBFGS step = 0.000424837 Function value and RMS = -10089.8745197728 0.0001051458 after 4833 LBFGS steps Proposed step size: 0.0002678368 New energy: -10089.8745198408 LBFGS step = 0.000267837 Function value and RMS = -10089.8745198408 0.0001292462 after 4834 LBFGS steps Proposed step size: 0.0001343112 New energy: -10089.8745198650 LBFGS step = 0.000134311 Function value and RMS = -10089.8745198650 0.0000981719 after 4835 LBFGS steps Proposed step size: 0.0001394536 New energy: -10089.8745199172 LBFGS step = 0.000139454 Function value and RMS = -10089.8745199172 0.0000949747 after 4836 LBFGS steps Proposed step size: 0.0002471406 New energy: -10089.8745198911 LBFGS step = 0.000247141 Function value and RMS = -10089.8745198911 0.0001691495 after 4837 LBFGS steps Proposed step size: 0.0001589674 New energy: -10089.8745199963 LBFGS step = 0.000158967 Function value and RMS = -10089.8745199963 0.0000940559 after 4838 LBFGS steps Proposed step size: 0.0002094898 New energy: -10089.8745200066 LBFGS step = 0.000209490 Function value and RMS = -10089.8745200066 0.0000914503 after 4839 LBFGS steps Proposed step size: 0.0002550016 New energy: -10089.8745200550 LBFGS step = 0.000255002 Function value and RMS = -10089.8745200550 0.0001107030 after 4840 LBFGS steps Proposed step size: 0.0004929386 New energy: -10089.8745201034 LBFGS step = 0.000492939 Function value and RMS = -10089.8745201034 0.0002248631 after 4841 LBFGS steps Proposed step size: 0.0001376004 New energy: -10089.8745201509 LBFGS step = 0.000137600 Function value and RMS = -10089.8745201509 0.0000988060 after 4842 LBFGS steps Proposed step size: 0.0000824108 New energy: -10089.8745201537 LBFGS step = 0.000082411 Function value and RMS = -10089.8745201537 0.0000848889 after 4843 LBFGS steps Proposed step size: 0.0001528681 New energy: -10089.8745201780 LBFGS step = 0.000152868 Function value and RMS = -10089.8745201780 0.0001049113 after 4844 LBFGS steps Proposed step size: 0.0003272025 New energy: -10089.8745202366 LBFGS step = 0.000327202 Function value and RMS = -10089.8745202366 0.0001517075 after 4845 LBFGS steps Proposed step size: 0.0004876383 New energy: -10089.8745202003 LBFGS step = 0.000487638 Function value and RMS = -10089.8745202003 0.0001184732 after 4846 LBFGS steps Proposed step size: 0.0001268065 New energy: -10089.8745202413 LBFGS step = 0.000126807 Function value and RMS = -10089.8745202413 0.0000796129 after 4847 LBFGS steps Proposed step size: 0.0002167063 New energy: -10089.8745203400 LBFGS step = 0.000216706 Function value and RMS = -10089.8745203400 0.0001069190 after 4848 LBFGS steps Proposed step size: 0.0002725724 New energy: -10089.8745203633 LBFGS step = 0.000272572 Function value and RMS = -10089.8745203633 0.0001710142 after 4849 LBFGS steps Proposed step size: 0.0002048229 New energy: -10089.8745204099 LBFGS step = 0.000204823 Function value and RMS = -10089.8745204099 0.0001146854 after 4850 LBFGS steps Proposed step size: 0.0003744118 New energy: -10089.8745204108 LBFGS step = 0.000374412 Function value and RMS = -10089.8745204108 0.0000935479 after 4851 LBFGS steps Proposed step size: 0.0002377519 New energy: -10089.8745204182 LBFGS step = 0.000237752 Function value and RMS = -10089.8745204182 0.0001345590 after 4852 LBFGS steps Proposed step size: 0.0001997704 New energy: -10089.8745204816 LBFGS step = 0.000199770 Function value and RMS = -10089.8745204816 0.0001129822 after 4853 LBFGS steps Proposed step size: 0.0004020124 New energy: -10089.8745205346 LBFGS step = 0.000402012 Function value and RMS = -10089.8745205346 0.0001459090 after 4854 LBFGS steps Proposed step size: 0.0003193902 New energy: -10089.8745206613 LBFGS step = 0.000319390 Function value and RMS = -10089.8745206613 0.0001535408 after 4855 LBFGS steps Proposed step size: 0.0000415938 New energy: -10089.8745205766 LBFGS step = 0.000041594 Function value and RMS = -10089.8745205766 0.0000894244 after 4856 LBFGS steps Proposed step size: 0.0000640369 New energy: -10089.8745206585 LBFGS step = 0.000064037 Function value and RMS = -10089.8745206585 0.0000810791 after 4857 LBFGS steps Proposed step size: 0.0002052627 New energy: -10089.8745206743 LBFGS step = 0.000205263 Function value and RMS = -10089.8745206743 0.0001001213 after 4858 LBFGS steps Proposed step size: 0.0004567433 New energy: -10089.8745207274 LBFGS step = 0.000456743 Function value and RMS = -10089.8745207274 0.0002170987 after 4859 LBFGS steps Proposed step size: 0.0003543936 New energy: -10089.8745207554 LBFGS step = 0.000354394 Function value and RMS = -10089.8745207554 0.0000967716 after 4860 LBFGS steps Proposed step size: 0.0001465914 New energy: -10089.8745208560 LBFGS step = 0.000146591 Function value and RMS = -10089.8745208560 0.0000759909 after 4861 LBFGS steps Proposed step size: 0.0002273910 New energy: -10089.8745207647 LBFGS step = 0.000227391 Function value and RMS = -10089.8745207647 0.0000997884 after 4862 LBFGS steps Proposed step size: 0.0003113698 New energy: -10089.8745208606 LBFGS step = 0.000311370 Function value and RMS = -10089.8745208606 0.0001827781 after 4863 LBFGS steps Proposed step size: 0.0000488409 New energy: -10089.8745209221 LBFGS step = 0.000048841 Function value and RMS = -10089.8745209221 0.0000964832 after 4864 LBFGS steps Proposed step size: 0.0000960710 New energy: -10089.8745209537 LBFGS step = 0.000096071 Function value and RMS = -10089.8745209537 0.0000765151 after 4865 LBFGS steps Proposed step size: 0.0001497172 New energy: -10089.8745209882 LBFGS step = 0.000149717 Function value and RMS = -10089.8745209882 0.0000933108 after 4866 LBFGS steps Proposed step size: 0.0003825891 New energy: -10089.8745209659 LBFGS step = 0.000382589 Function value and RMS = -10089.8745209659 0.0001964567 after 4867 LBFGS steps Proposed step size: 0.0002829109 New energy: -10089.8745210106 LBFGS step = 0.000282911 Function value and RMS = -10089.8745210106 0.0000904573 after 4868 LBFGS steps Proposed step size: 0.0001528902 New energy: -10089.8745209882 LBFGS step = 0.000152890 Function value and RMS = -10089.8745209882 0.0000761555 after 4869 LBFGS steps Proposed step size: 0.0002218942 New energy: -10089.8745210394 LBFGS step = 0.000221894 Function value and RMS = -10089.8745210394 0.0001006232 after 4870 LBFGS steps Proposed step size: 0.0003562115 New energy: -10089.8745211577 LBFGS step = 0.000356211 Function value and RMS = -10089.8745211577 0.0002017574 after 4871 LBFGS steps Proposed step size: 0.0000903822 New energy: -10089.8745211223 LBFGS step = 0.000090382 Function value and RMS = -10089.8745211223 0.0001009233 after 4872 LBFGS steps Proposed step size: 0.0001215210 New energy: -10089.8745211903 LBFGS step = 0.000121521 Function value and RMS = -10089.8745211903 0.0000780141 after 4873 LBFGS steps Proposed step size: 0.0001635720 New energy: -10089.8745211875 LBFGS step = 0.000163572 Function value and RMS = -10089.8745211875 0.0000905979 after 4874 LBFGS steps Proposed step size: 0.0003639434 New energy: -10089.8745212238 LBFGS step = 0.000363943 Function value and RMS = -10089.8745212238 0.0001428124 after 4875 LBFGS steps Proposed step size: 0.0005359661 New energy: -10089.8745212145 LBFGS step = 0.000535966 Function value and RMS = -10089.8745212145 0.0001344168 after 4876 LBFGS steps Proposed step size: 0.0000636800 New energy: -10089.8745213104 LBFGS step = 0.000063680 Function value and RMS = -10089.8745213104 0.0000772877 after 4877 LBFGS steps Proposed step size: 0.0000867514 New energy: -10089.8745212657 LBFGS step = 0.000086751 Function value and RMS = -10089.8745212657 0.0000910007 after 4878 LBFGS steps Proposed step size: 0.0001871237 New energy: -10089.8745213859 LBFGS step = 0.000187124 Function value and RMS = -10089.8745213859 0.0001200329 after 4879 LBFGS steps Proposed step size: 0.0003917596 New energy: -10089.8745214306 LBFGS step = 0.000391760 Function value and RMS = -10089.8745214306 0.0001029204 after 4880 LBFGS steps Proposed step size: 0.0004227658 New energy: -10089.8745213952 LBFGS step = 0.000422766 Function value and RMS = -10089.8745213952 0.0001966148 after 4881 LBFGS steps Proposed step size: 0.0001911302 New energy: -10089.8745214324 LBFGS step = 0.000191130 Function value and RMS = -10089.8745214324 0.0000908043 after 4882 LBFGS steps Proposed step size: 0.0001137703 New energy: -10089.8745215228 LBFGS step = 0.000113770 Function value and RMS = -10089.8745215228 0.0000791256 after 4883 LBFGS steps Proposed step size: 0.0001982987 New energy: -10089.8745215042 LBFGS step = 0.000198299 Function value and RMS = -10089.8745215042 0.0000881325 after 4884 LBFGS steps Proposed step size: 0.0004421880 New energy: -10089.8745215954 LBFGS step = 0.000442188 Function value and RMS = -10089.8745215954 0.0002585645 after 4885 LBFGS steps Proposed step size: 0.0000280764 New energy: -10089.8745216159 LBFGS step = 0.000028076 Function value and RMS = -10089.8745216159 0.0000849383 after 4886 LBFGS steps Proposed step size: 0.0000525241 New energy: -10089.8745215843 LBFGS step = 0.000052524 Function value and RMS = -10089.8745215843 0.0000646495 after 4887 LBFGS steps Proposed step size: 0.0001880397 New energy: -10089.8745216252 LBFGS step = 0.000188040 Function value and RMS = -10089.8745216252 0.0000874854 after 4888 LBFGS steps Proposed step size: 0.0002836153 New energy: -10089.8745216820 LBFGS step = 0.000283615 Function value and RMS = -10089.8745216820 0.0001049214 after 4889 LBFGS steps Proposed step size: 0.0007118801 New energy: -10089.8745216830 LBFGS step = 0.000711880 Function value and RMS = -10089.8745216830 0.0002690520 after 4890 LBFGS steps Proposed step size: 0.0000886513 New energy: -10089.8745217239 LBFGS step = 0.000088651 Function value and RMS = -10089.8745217239 0.0000735525 after 4891 LBFGS steps Proposed step size: 0.0000047881 New energy: -10089.8745217631 LBFGS step = 0.000004788 Function value and RMS = -10089.8745217631 0.0000667472 after 4892 LBFGS steps Proposed step size: 0.0001352093 New energy: -10089.8745218012 LBFGS step = 0.000135209 Function value and RMS = -10089.8745218012 0.0000897916 after 4893 LBFGS steps Proposed step size: 0.0002922047 New energy: -10089.8745217947 LBFGS step = 0.000292205 Function value and RMS = -10089.8745217947 0.0001613368 after 4894 LBFGS steps Proposed step size: 0.0003522933 New energy: -10089.8745218264 LBFGS step = 0.000352293 Function value and RMS = -10089.8745218264 0.0000915988 after 4895 LBFGS steps Proposed step size: 0.0002125322 New energy: -10089.8745218171 LBFGS step = 0.000212532 Function value and RMS = -10089.8745218171 0.0000695351 after 4896 LBFGS steps Proposed step size: 0.0003027816 New energy: -10089.8745219037 LBFGS step = 0.000302782 Function value and RMS = -10089.8745219037 0.0001092069 after 4897 LBFGS steps Proposed step size: 0.0002925146 New energy: -10089.8745219624 LBFGS step = 0.000292515 Function value and RMS = -10089.8745219624 0.0001531814 after 4898 LBFGS steps Proposed step size: 0.0000662065 New energy: -10089.8745219493 LBFGS step = 0.000066206 Function value and RMS = -10089.8745219493 0.0000934959 after 4899 LBFGS steps Proposed step size: 0.0001676637 New energy: -10089.8745220052 LBFGS step = 0.000167664 Function value and RMS = -10089.8745220052 0.0000791131 after 4900 LBFGS steps Proposed step size: 0.0001492904 New energy: -10089.8745220155 LBFGS step = 0.000149290 Function value and RMS = -10089.8745220155 0.0000895735 after 4901 LBFGS steps Proposed step size: 0.0004986705 New energy: -10089.8745220155 LBFGS step = 0.000498671 Function value and RMS = -10089.8745220155 0.0001673947 after 4902 LBFGS steps Proposed step size: 0.0001318370 New energy: -10089.8745220480 LBFGS step = 0.000131837 Function value and RMS = -10089.8745220480 0.0000764640 after 4903 LBFGS steps Proposed step size: 0.0000386390 New energy: -10089.8745221160 LBFGS step = 0.000038639 Function value and RMS = -10089.8745221160 0.0000740578 after 4904 LBFGS steps Proposed step size: 0.0001354897 New energy: -10089.8745221058 LBFGS step = 0.000135490 Function value and RMS = -10089.8745221058 0.0000950647 after 4905 LBFGS steps Proposed step size: 0.0003252331 New energy: -10089.8745220862 LBFGS step = 0.000325233 Function value and RMS = -10089.8745220862 0.0001996977 after 4906 LBFGS steps Proposed step size: 0.0000280868 New energy: -10089.8745221784 LBFGS step = 0.000028087 Function value and RMS = -10089.8745221784 0.0000810382 after 4907 LBFGS steps Proposed step size: 0.0000969974 New energy: -10089.8745221347 LBFGS step = 0.000096997 Function value and RMS = -10089.8745221347 0.0000618290 after 4908 LBFGS steps Proposed step size: 0.0001385061 New energy: -10089.8745221561 LBFGS step = 0.000138506 Function value and RMS = -10089.8745221561 0.0000771173 after 4909 LBFGS steps Proposed step size: 0.0002577173 New energy: -10089.8745222231 LBFGS step = 0.000257717 Function value and RMS = -10089.8745222231 0.0000919361 after 4910 LBFGS steps Proposed step size: 0.0005501771 New energy: -10089.8745222464 LBFGS step = 0.000550177 Function value and RMS = -10089.8745222464 0.0003739179 after 4911 LBFGS steps Proposed step size: 0.0001009152 New energy: -10089.8745223554 LBFGS step = 0.000100915 Function value and RMS = -10089.8745223554 0.0000741740 after 4912 LBFGS steps Proposed step size: 0.0000049051 New energy: -10089.8745223163 LBFGS step = 0.000004905 Function value and RMS = -10089.8745223163 0.0000582862 after 4913 LBFGS steps Proposed step size: 0.0001238303 New energy: -10089.8745222995 LBFGS step = 0.000123830 Function value and RMS = -10089.8745222995 0.0000768126 after 4914 LBFGS steps Proposed step size: 0.0002368110 New energy: -10089.8745223405 LBFGS step = 0.000236811 Function value and RMS = -10089.8745223405 0.0000943692 after 4915 LBFGS steps Proposed step size: 0.0005525276 New energy: -10089.8745222762 LBFGS step = 0.000552528 Function value and RMS = -10089.8745222762 0.0002625561 after 4916 LBFGS steps Proposed step size: 0.0000632082 New energy: -10089.8745224057 LBFGS step = 0.000063208 Function value and RMS = -10089.8745224057 0.0000654829 after 4917 LBFGS steps Proposed step size: 0.0000232869 New energy: -10089.8745223517 LBFGS step = 0.000023287 Function value and RMS = -10089.8745223517 0.0000579865 after 4918 LBFGS steps Proposed step size: 0.0001224525 New energy: -10089.8745224094 LBFGS step = 0.000122452 Function value and RMS = -10089.8745224094 0.0000780627 after 4919 LBFGS steps Proposed step size: 0.0002423141 New energy: -10089.8745224020 LBFGS step = 0.000242314 Function value and RMS = -10089.8745224020 0.0001392482 after 4920 LBFGS steps Proposed step size: 0.0002346269 New energy: -10089.8745225202 LBFGS step = 0.000234627 Function value and RMS = -10089.8745225202 0.0000815527 after 4921 LBFGS steps Proposed step size: 0.0001125778 New energy: -10089.8745225314 LBFGS step = 0.000112578 Function value and RMS = -10089.8745225314 0.0000607633 after 4922 LBFGS steps Proposed step size: 0.0001486392 New energy: -10089.8745225510 LBFGS step = 0.000148639 Function value and RMS = -10089.8745225510 0.0000914030 after 4923 LBFGS steps Proposed step size: 0.0001311178 New energy: -10089.8745225547 LBFGS step = 0.000131118 Function value and RMS = -10089.8745225547 0.0001039346 after 4924 LBFGS steps Proposed step size: 0.0001144864 New energy: -10089.8745225715 LBFGS step = 0.000114486 Function value and RMS = -10089.8745225715 0.0000837197 after 4925 LBFGS steps Proposed step size: 0.0002862252 New energy: -10089.8745225165 LBFGS step = 0.000286225 Function value and RMS = -10089.8745225165 0.0001328620 after 4926 LBFGS steps Proposed step size: 0.0001779287 New energy: -10089.8745225817 LBFGS step = 0.000177929 Function value and RMS = -10089.8745225817 0.0001022717 after 4927 LBFGS steps Proposed step size: 0.0000348810 New energy: -10089.8745226283 LBFGS step = 0.000034881 Function value and RMS = -10089.8745226283 0.0000808682 after 4928 LBFGS steps Proposed step size: 0.0002635465 New energy: -10089.8745226106 LBFGS step = 0.000263546 Function value and RMS = -10089.8745226106 0.0001028654 after 4929 LBFGS steps Proposed step size: 0.0002255634 New energy: -10089.8745226553 LBFGS step = 0.000225563 Function value and RMS = -10089.8745226553 0.0001595469 after 4930 LBFGS steps Proposed step size: 0.0000050905 New energy: -10089.8745226944 LBFGS step = 0.000005090 Function value and RMS = -10089.8745226944 0.0000847705 after 4931 LBFGS steps Proposed step size: 0.0001026070 New energy: -10089.8745226581 LBFGS step = 0.000102607 Function value and RMS = -10089.8745226581 0.0000611498 after 4932 LBFGS steps Proposed step size: 0.0001749985 New energy: -10089.8745226990 LBFGS step = 0.000174999 Function value and RMS = -10089.8745226990 0.0000828565 after 4933 LBFGS steps Proposed step size: 0.0002514694 New energy: -10089.8745227363 LBFGS step = 0.000251469 Function value and RMS = -10089.8745227363 0.0000865734 after 4934 LBFGS steps Proposed step size: 0.0005831644 New energy: -10089.8745226273 LBFGS step = 0.000583164 Function value and RMS = -10089.8745226273 0.0004910587 after 4935 LBFGS steps Proposed step size: 0.0001376789 New energy: -10089.8745228322 LBFGS step = 0.000137679 Function value and RMS = -10089.8745228322 0.0000764001 after 4936 LBFGS steps Proposed step size: 0.0000045650 New energy: -10089.8745228844 LBFGS step = 0.000004565 Function value and RMS = -10089.8745228844 0.0000548300 after 4937 LBFGS steps Proposed step size: 0.0001254664 New energy: -10089.8745228639 LBFGS step = 0.000125466 Function value and RMS = -10089.8745228639 0.0000651659 after 4938 LBFGS steps Proposed step size: 0.0001802745 New energy: -10089.8745229235 LBFGS step = 0.000180275 Function value and RMS = -10089.8745229235 0.0001056083 after 4939 LBFGS steps Proposed step size: 0.0002692398 New energy: -10089.8745228108 LBFGS step = 0.000269240 Function value and RMS = -10089.8745228108 0.0000740242 after 4940 LBFGS steps Proposed step size: 0.0001199030 New energy: -10089.8745229263 LBFGS step = 0.000119903 Function value and RMS = -10089.8745229263 0.0000678985 after 4941 LBFGS steps Proposed step size: 0.0001980906 New energy: -10089.8745228825 LBFGS step = 0.000198091 Function value and RMS = -10089.8745228825 0.0000875136 after 4942 LBFGS steps Proposed step size: 0.0001155775 New energy: -10089.8745229607 LBFGS step = 0.000115577 Function value and RMS = -10089.8745229607 0.0000886350 after 4943 LBFGS steps Proposed step size: 0.0001639440 New energy: -10089.8745229477 LBFGS step = 0.000163944 Function value and RMS = -10089.8745229477 0.0000850129 after 4944 LBFGS steps Proposed step size: 0.0003272967 New energy: -10089.8745230073 LBFGS step = 0.000327297 Function value and RMS = -10089.8745230073 0.0001762025 after 4945 LBFGS steps Proposed step size: 0.0000565892 New energy: -10089.8745230688 LBFGS step = 0.000056589 Function value and RMS = -10089.8745230688 0.0000767274 after 4946 LBFGS steps Proposed step size: 0.0000600017 New energy: -10089.8745230539 LBFGS step = 0.000060002 Function value and RMS = -10089.8745230539 0.0000697208 after 4947 LBFGS steps Proposed step size: 0.0001640962 New energy: -10089.8745230017 LBFGS step = 0.000164096 Function value and RMS = -10089.8745230017 0.0000816862 after 4948 LBFGS steps Proposed step size: 0.0002163127 New energy: -10089.8745231219 LBFGS step = 0.000216313 Function value and RMS = -10089.8745231219 0.0001076201 after 4949 LBFGS steps Proposed step size: 0.0003779748 New energy: -10089.8745230939 LBFGS step = 0.000377975 Function value and RMS = -10089.8745230939 0.0001042604 after 4950 LBFGS steps Proposed step size: 0.0000325809 New energy: -10089.8745230865 LBFGS step = 0.000032581 Function value and RMS = -10089.8745230865 0.0000608385 after 4951 LBFGS steps Proposed step size: 0.0000362758 New energy: -10089.8745231247 LBFGS step = 0.000036276 Function value and RMS = -10089.8745231247 0.0000738606 after 4952 LBFGS steps Proposed step size: 0.0001107673 New energy: -10089.8745231237 LBFGS step = 0.000110767 Function value and RMS = -10089.8745231237 0.0000910687 after 4953 LBFGS steps Proposed step size: 0.0003194816 New energy: -10089.8745232122 LBFGS step = 0.000319482 Function value and RMS = -10089.8745232122 0.0001332997 after 4954 LBFGS steps Proposed step size: 0.0001110589 New energy: -10089.8745231545 LBFGS step = 0.000111059 Function value and RMS = -10089.8745231545 0.0000717793 after 4955 LBFGS steps Proposed step size: 0.0000691265 New energy: -10089.8745232467 LBFGS step = 0.000069127 Function value and RMS = -10089.8745232467 0.0000658687 after 4956 LBFGS steps Proposed step size: 0.0001337737 New energy: -10089.8745232103 LBFGS step = 0.000133774 Function value and RMS = -10089.8745232103 0.0000742260 after 4957 LBFGS steps Proposed step size: 0.0002635727 New energy: -10089.8745232280 LBFGS step = 0.000263573 Function value and RMS = -10089.8745232280 0.0001762846 after 4958 LBFGS steps Proposed step size: 0.0000719021 New energy: -10089.8745232932 LBFGS step = 0.000071902 Function value and RMS = -10089.8745232932 0.0000722750 after 4959 LBFGS steps Proposed step size: 0.0000513207 New energy: -10089.8745232858 LBFGS step = 0.000051321 Function value and RMS = -10089.8745232858 0.0000545180 after 4960 LBFGS steps Proposed step size: 0.0000883940 New energy: -10089.8745233184 LBFGS step = 0.000088394 Function value and RMS = -10089.8745233184 0.0000665316 after 4961 LBFGS steps Proposed step size: 0.0001840687 New energy: -10089.8745233510 LBFGS step = 0.000184069 Function value and RMS = -10089.8745233510 0.0001043412 after 4962 LBFGS steps Proposed step size: 0.0002736563 New energy: -10089.8745233454 LBFGS step = 0.000273656 Function value and RMS = -10089.8745233454 0.0000950995 after 4963 LBFGS steps Proposed step size: 0.0000609429 New energy: -10089.8745233780 LBFGS step = 0.000060943 Function value and RMS = -10089.8745233780 0.0000592919 after 4964 LBFGS steps Proposed step size: 0.0000843204 New energy: -10089.8745233603 LBFGS step = 0.000084320 Function value and RMS = -10089.8745233603 0.0000736369 after 4965 LBFGS steps Proposed step size: 0.0001116083 New energy: -10089.8745234329 LBFGS step = 0.000111608 Function value and RMS = -10089.8745234329 0.0000947530 after 4966 LBFGS steps Proposed step size: 0.0002516938 New energy: -10089.8745234506 LBFGS step = 0.000251694 Function value and RMS = -10089.8745234506 0.0000828736 after 4967 LBFGS steps Proposed step size: 0.0001644044 New energy: -10089.8745234758 LBFGS step = 0.000164404 Function value and RMS = -10089.8745234758 0.0001078190 after 4968 LBFGS steps Proposed step size: 0.0000819335 New energy: -10089.8745234990 LBFGS step = 0.000081933 Function value and RMS = -10089.8745234990 0.0000681585 after 4969 LBFGS steps Proposed step size: 0.0000805706 New energy: -10089.8745235046 LBFGS step = 0.000080571 Function value and RMS = -10089.8745235046 0.0000643986 after 4970 LBFGS steps Proposed step size: 0.0001321923 New energy: -10089.8745235372 LBFGS step = 0.000132192 Function value and RMS = -10089.8745235372 0.0000892264 after 4971 LBFGS steps Proposed step size: 0.0001904616 New energy: -10089.8745234720 LBFGS step = 0.000190462 Function value and RMS = -10089.8745234720 0.0000878190 after 4972 LBFGS steps Proposed step size: 0.0000870914 New energy: -10089.8745235456 LBFGS step = 0.000087091 Function value and RMS = -10089.8745235456 0.0000637277 after 4973 LBFGS steps Proposed step size: 0.0001110939 New energy: -10089.8745235587 LBFGS step = 0.000111094 Function value and RMS = -10089.8745235587 0.0000712175 after 4974 LBFGS steps Proposed step size: 0.0001124419 New energy: -10089.8745235186 LBFGS step = 0.000112442 Function value and RMS = -10089.8745235186 0.0000954451 after 4975 LBFGS steps Proposed step size: 0.0001233114 New energy: -10089.8745235689 LBFGS step = 0.000123311 Function value and RMS = -10089.8745235689 0.0000718567 after 4976 LBFGS steps Proposed step size: 0.0001973579 New energy: -10089.8745236108 LBFGS step = 0.000197358 Function value and RMS = -10089.8745236108 0.0000987944 after 4977 LBFGS steps Proposed step size: 0.0000986420 New energy: -10089.8745236313 LBFGS step = 0.000098642 Function value and RMS = -10089.8745236313 0.0000770451 after 4978 LBFGS steps Proposed step size: 0.0000612318 New energy: -10089.8745236406 LBFGS step = 0.000061232 Function value and RMS = -10089.8745236406 0.0000705779 after 4979 LBFGS steps Proposed step size: 0.0002013276 New energy: -10089.8745236294 LBFGS step = 0.000201328 Function value and RMS = -10089.8745236294 0.0001301786 after 4980 LBFGS steps Proposed step size: 0.0001398212 New energy: -10089.8745236779 LBFGS step = 0.000139821 Function value and RMS = -10089.8745236779 0.0000911631 after 4981 LBFGS steps Proposed step size: 0.0000134453 New energy: -10089.8745237356 LBFGS step = 0.000013445 Function value and RMS = -10089.8745237356 0.0000632537 after 4982 LBFGS steps Proposed step size: 0.0001168897 New energy: -10089.8745237570 LBFGS step = 0.000116890 Function value and RMS = -10089.8745237570 0.0000566486 after 4983 LBFGS steps Proposed step size: 0.0001422593 New energy: -10089.8745237682 LBFGS step = 0.000142259 Function value and RMS = -10089.8745237682 0.0000848430 after 4984 LBFGS steps Proposed step size: 0.0002503510 New energy: -10089.8745237300 LBFGS step = 0.000250351 Function value and RMS = -10089.8745237300 0.0000825461 after 4985 LBFGS steps Proposed step size: 0.0001611106 New energy: -10089.8745237337 LBFGS step = 0.000161111 Function value and RMS = -10089.8745237337 0.0000897535 after 4986 LBFGS steps Proposed step size: 0.0001072988 New energy: -10089.8745238082 LBFGS step = 0.000107299 Function value and RMS = -10089.8745238082 0.0000714189 after 4987 LBFGS steps Proposed step size: 0.0001029306 New energy: -10089.8745238278 LBFGS step = 0.000102931 Function value and RMS = -10089.8745238278 0.0000828131 after 4988 LBFGS steps Proposed step size: 0.0001306129 New energy: -10089.8745238082 LBFGS step = 0.000130613 Function value and RMS = -10089.8745238082 0.0000932152 after 4989 LBFGS steps Proposed step size: 0.0001195426 New energy: -10089.8745238241 LBFGS step = 0.000119543 Function value and RMS = -10089.8745238241 0.0000697322 after 4990 LBFGS steps Proposed step size: 0.0001859749 New energy: -10089.8745239098 LBFGS step = 0.000185975 Function value and RMS = -10089.8745239098 0.0000731744 after 4991 LBFGS steps Proposed step size: 0.0001193246 New energy: -10089.8745238939 LBFGS step = 0.000119325 Function value and RMS = -10089.8745238939 0.0000829852 after 4992 LBFGS steps Proposed step size: 0.0001264592 New energy: -10089.8745238958 LBFGS step = 0.000126459 Function value and RMS = -10089.8745238958 0.0000721034 after 4993 LBFGS steps Proposed step size: 0.0001605340 New energy: -10089.8745239647 LBFGS step = 0.000160534 Function value and RMS = -10089.8745239647 0.0001056352 after 4994 LBFGS steps Proposed step size: 0.0000582413 New energy: -10089.8745239284 LBFGS step = 0.000058241 Function value and RMS = -10089.8745239284 0.0000703059 after 4995 LBFGS steps Proposed step size: 0.0000410105 New energy: -10089.8745239507 LBFGS step = 0.000041011 Function value and RMS = -10089.8745239507 0.0000669216 after 4996 LBFGS steps Proposed step size: 0.0001301127 New energy: -10089.8745240513 LBFGS step = 0.000130113 Function value and RMS = -10089.8745240513 0.0000912015 after 4997 LBFGS steps Proposed step size: 0.0001779937 New energy: -10089.8745240020 LBFGS step = 0.000177994 Function value and RMS = -10089.8745240020 0.0001320468 after 4998 LBFGS steps Proposed step size: 0.0000252748 New energy: -10089.8745239861 LBFGS step = 0.000025275 Function value and RMS = -10089.8745239861 0.0000658144 after 4999 LBFGS steps Proposed step size: 0.0000735996 New energy: -10089.8745240858 LBFGS step = 0.000073600 Function value and RMS = -10089.8745240858 0.0000582022 after 5000 LBFGS steps Proposed step size: 0.0000893447 New energy: -10089.8745240169 LBFGS step = 0.000089345 Function value and RMS = -10089.8745240169 0.0000716898 after 5001 LBFGS steps Proposed step size: 0.0001768675 New energy: -10089.8745240867 LBFGS step = 0.000176868 Function value and RMS = -10089.8745240867 0.0001167887 after 5002 LBFGS steps Proposed step size: 0.0002354619 New energy: -10089.8745240839 LBFGS step = 0.000235462 Function value and RMS = -10089.8745240839 0.0001048834 after 5003 LBFGS steps Proposed step size: 0.0000053783 New energy: -10089.8745240532 LBFGS step = 0.000005378 Function value and RMS = -10089.8745240532 0.0000562494 after 5004 LBFGS steps Proposed step size: 0.0000320710 New energy: -10089.8745241193 LBFGS step = 0.000032071 Function value and RMS = -10089.8745241193 0.0000689780 after 5005 LBFGS steps Proposed step size: 0.0000962499 New energy: -10089.8745241500 LBFGS step = 0.000096250 Function value and RMS = -10089.8745241500 0.0000848908 after 5006 LBFGS steps Proposed step size: 0.0003043279 New energy: -10089.8745240895 LBFGS step = 0.000304328 Function value and RMS = -10089.8745240895 0.0001521362 after 5007 LBFGS steps Proposed step size: 0.0001235137 New energy: -10089.8745241836 LBFGS step = 0.000123514 Function value and RMS = -10089.8745241836 0.0000695806 after 5008 LBFGS steps Proposed step size: 0.0000664371 New energy: -10089.8745241724 LBFGS step = 0.000066437 Function value and RMS = -10089.8745241724 0.0000627680 after 5009 LBFGS steps Proposed step size: 0.0001334151 New energy: -10089.8745242236 LBFGS step = 0.000133415 Function value and RMS = -10089.8745242236 0.0000781767 after 5010 LBFGS steps Proposed step size: 0.0002194542 New energy: -10089.8745242832 LBFGS step = 0.000219454 Function value and RMS = -10089.8745242832 0.0001399106 after 5011 LBFGS steps Proposed step size: 0.0001217914 New energy: -10089.8745242953 LBFGS step = 0.000121791 Function value and RMS = -10089.8745242953 0.0000753198 after 5012 LBFGS steps Proposed step size: 0.0001039160 New energy: -10089.8745241975 LBFGS step = 0.000103916 Function value and RMS = -10089.8745241975 0.0000575240 after 5013 LBFGS steps Proposed step size: 0.0000925643 New energy: -10089.8745243317 LBFGS step = 0.000092564 Function value and RMS = -10089.8745243317 0.0000734078 after 5014 LBFGS steps Proposed step size: 0.0001905429 New energy: -10089.8745242748 LBFGS step = 0.000190543 Function value and RMS = -10089.8745242748 0.0001161256 after 5015 LBFGS steps Proposed step size: 0.0001335293 New energy: -10089.8745243726 LBFGS step = 0.000133529 Function value and RMS = -10089.8745243726 0.0000765579 after 5016 LBFGS steps Proposed step size: 0.0001213104 New energy: -10089.8745243223 LBFGS step = 0.000121310 Function value and RMS = -10089.8745243223 0.0000643612 after 5017 LBFGS steps Proposed step size: 0.0001539746 New energy: -10089.8745243661 LBFGS step = 0.000153975 Function value and RMS = -10089.8745243661 0.0000867357 after 5018 LBFGS steps Proposed step size: 0.0001999805 New energy: -10089.8745243605 LBFGS step = 0.000199981 Function value and RMS = -10089.8745243605 0.0001082321 after 5019 LBFGS steps Proposed step size: 0.0001404499 New energy: -10089.8745243968 LBFGS step = 0.000140450 Function value and RMS = -10089.8745243968 0.0000775205 after 5020 LBFGS steps Proposed step size: 0.0001954364 New energy: -10089.8745243587 LBFGS step = 0.000195436 Function value and RMS = -10089.8745243587 0.0000742619 after 5021 LBFGS steps Proposed step size: 0.0001201816 New energy: -10089.8745244499 LBFGS step = 0.000120182 Function value and RMS = -10089.8745244499 0.0000937112 after 5022 LBFGS steps Proposed step size: 0.0001235597 New energy: -10089.8745244266 LBFGS step = 0.000123560 Function value and RMS = -10089.8745244266 0.0000834094 after 5023 LBFGS steps Proposed step size: 0.0002947749 New energy: -10089.8745245328 LBFGS step = 0.000294775 Function value and RMS = -10089.8745245328 0.0001246389 after 5024 LBFGS steps Proposed step size: 0.0001247662 New energy: -10089.8745244760 LBFGS step = 0.000124766 Function value and RMS = -10089.8745244760 0.0000858529 after 5025 LBFGS steps Proposed step size: 0.0000127471 New energy: -10089.8745245282 LBFGS step = 0.000012747 Function value and RMS = -10089.8745245282 0.0000630884 after 5026 LBFGS steps Proposed step size: 0.0001116283 New energy: -10089.8745245691 LBFGS step = 0.000111628 Function value and RMS = -10089.8745245691 0.0000542630 after 5027 LBFGS steps Proposed step size: 0.0001803721 New energy: -10089.8745246045 LBFGS step = 0.000180372 Function value and RMS = -10089.8745246045 0.0001044933 after 5028 LBFGS steps Proposed step size: 0.0001842774 New energy: -10089.8745245161 LBFGS step = 0.000184277 Function value and RMS = -10089.8745245161 0.0000666295 after 5029 LBFGS steps Proposed step size: 0.0001595296 New energy: -10089.8745246036 LBFGS step = 0.000159530 Function value and RMS = -10089.8745246036 0.0000606842 after 5030 LBFGS steps Proposed step size: 0.0001674199 New energy: -10089.8745245710 LBFGS step = 0.000167420 Function value and RMS = -10089.8745245710 0.0000742131 after 5031 LBFGS steps Proposed step size: 0.0001614693 New energy: -10089.8745246297 LBFGS step = 0.000161469 Function value and RMS = -10089.8745246297 0.0000872793 after 5032 LBFGS steps Proposed step size: 0.0001154007 New energy: -10089.8745246027 LBFGS step = 0.000115401 Function value and RMS = -10089.8745246027 0.0000698690 after 5033 LBFGS steps Proposed step size: 0.0001594462 New energy: -10089.8745245896 LBFGS step = 0.000159446 Function value and RMS = -10089.8745245896 0.0001083030 after 5034 LBFGS steps Proposed step size: 0.0000527985 New energy: -10089.8745246921 LBFGS step = 0.000052799 Function value and RMS = -10089.8745246921 0.0000716579 after 5035 LBFGS steps Proposed step size: 0.0000846682 New energy: -10089.8745246781 LBFGS step = 0.000084668 Function value and RMS = -10089.8745246781 0.0000680477 after 5036 LBFGS steps Proposed step size: 0.0001900210 New energy: -10089.8745246967 LBFGS step = 0.000190021 Function value and RMS = -10089.8745246967 0.0000850585 after 5037 LBFGS steps Proposed step size: 0.0002991027 New energy: -10089.8745247331 LBFGS step = 0.000299103 Function value and RMS = -10089.8745247331 0.0001322724 after 5038 LBFGS steps Proposed step size: 0.0000561802 New energy: -10089.8745247284 LBFGS step = 0.000056180 Function value and RMS = -10089.8745247284 0.0000700112 after 5039 LBFGS steps Proposed step size: 0.0000887351 New energy: -10089.8745247833 LBFGS step = 0.000088735 Function value and RMS = -10089.8745247833 0.0000675967 after 5040 LBFGS steps Proposed step size: 0.0001070297 New energy: -10089.8745247582 LBFGS step = 0.000107030 Function value and RMS = -10089.8745247582 0.0000770668 after 5041 LBFGS steps Proposed step size: 0.0002528029 New energy: -10089.8745247805 LBFGS step = 0.000252803 Function value and RMS = -10089.8745247805 0.0001606869 after 5042 LBFGS steps Proposed step size: 0.0001721315 New energy: -10089.8745248169 LBFGS step = 0.000172132 Function value and RMS = -10089.8745248169 0.0000673505 after 5043 LBFGS steps Proposed step size: 0.0000621919 New energy: -10089.8745248178 LBFGS step = 0.000062192 Function value and RMS = -10089.8745248178 0.0000552839 after 5044 LBFGS steps Proposed step size: 0.0001225799 New energy: -10089.8745248411 LBFGS step = 0.000122580 Function value and RMS = -10089.8745248411 0.0000756888 after 5045 LBFGS steps Proposed step size: 0.0002022400 New energy: -10089.8745248029 LBFGS step = 0.000202240 Function value and RMS = -10089.8745248029 0.0001591863 after 5046 LBFGS steps Proposed step size: 0.0000521105 New energy: -10089.8745248998 LBFGS step = 0.000052110 Function value and RMS = -10089.8745248998 0.0000775866 after 5047 LBFGS steps Proposed step size: 0.0000994623 New energy: -10089.8745248858 LBFGS step = 0.000099462 Function value and RMS = -10089.8745248858 0.0000590911 after 5048 LBFGS steps Proposed step size: 0.0001050677 New energy: -10089.8745248811 LBFGS step = 0.000105068 Function value and RMS = -10089.8745248811 0.0000704639 after 5049 LBFGS steps Proposed step size: 0.0002051577 New energy: -10089.8745249854 LBFGS step = 0.000205158 Function value and RMS = -10089.8745249854 0.0000779992 after 5050 LBFGS steps Proposed step size: 0.0004565515 New energy: -10089.8745248374 LBFGS step = 0.000456551 Function value and RMS = -10089.8745248374 0.0003911418 after 5051 LBFGS steps Proposed step size: 0.0001216837 New energy: -10089.8745250050 LBFGS step = 0.000121684 Function value and RMS = -10089.8745250050 0.0000657247 after 5052 LBFGS steps Proposed step size: 0.0000046209 New energy: -10089.8745250097 LBFGS step = 0.000004621 Function value and RMS = -10089.8745250097 0.0000503109 after 5053 LBFGS steps Proposed step size: 0.0001139711 New energy: -10089.8745249659 LBFGS step = 0.000113971 Function value and RMS = -10089.8745249659 0.0000637519 after 5054 LBFGS steps Proposed step size: 0.0001670932 New energy: -10089.8745250031 LBFGS step = 0.000167093 Function value and RMS = -10089.8745250031 0.0000828713 after 5055 LBFGS steps Proposed step size: 0.0004317299 New energy: -10089.8745250329 LBFGS step = 0.000431730 Function value and RMS = -10089.8745250329 0.0001875308 after 5056 LBFGS steps Proposed step size: 0.0000349786 New energy: -10089.8745250786 LBFGS step = 0.000034979 Function value and RMS = -10089.8745250786 0.0000559783 after 5057 LBFGS steps Proposed step size: 0.0000104828 New energy: -10089.8745250637 LBFGS step = 0.000010483 Function value and RMS = -10089.8745250637 0.0000541290 after 5058 LBFGS steps Proposed step size: 0.0000879664 New energy: -10089.8745250264 LBFGS step = 0.000087966 Function value and RMS = -10089.8745250264 0.0000682546 after 5059 LBFGS steps Proposed step size: 0.0001789894 New energy: -10089.8745251764 LBFGS step = 0.000178989 Function value and RMS = -10089.8745251764 0.0001637699 after 5060 LBFGS steps Proposed step size: 0.0001116974 New energy: -10089.8745251335 LBFGS step = 0.000111697 Function value and RMS = -10089.8745251335 0.0000668872 after 5061 LBFGS steps Proposed step size: 0.0000900744 New energy: -10089.8745250795 LBFGS step = 0.000090074 Function value and RMS = -10089.8745250795 0.0000514002 after 5062 LBFGS steps Proposed step size: 0.0001273015 New energy: -10089.8745251056 LBFGS step = 0.000127302 Function value and RMS = -10089.8745251056 0.0000669881 after 5063 LBFGS steps Proposed step size: 0.0001796128 New energy: -10089.8745251615 LBFGS step = 0.000179613 Function value and RMS = -10089.8745251615 0.0000899289 after 5064 LBFGS steps Proposed step size: 0.0002951214 New energy: -10089.8745251643 LBFGS step = 0.000295121 Function value and RMS = -10089.8745251643 0.0001221248 after 5065 LBFGS steps Proposed step size: 0.0000139969 New energy: -10089.8745252276 LBFGS step = 0.000013997 Function value and RMS = -10089.8745252276 0.0000553131 after 5066 LBFGS steps Proposed step size: 0.0000090504 New energy: -10089.8745252388 LBFGS step = 0.000009050 Function value and RMS = -10089.8745252388 0.0000622634 after 5067 LBFGS steps Proposed step size: 0.0000617748 New energy: -10089.8745251801 LBFGS step = 0.000061775 Function value and RMS = -10089.8745251801 0.0000741869 after 5068 LBFGS steps Proposed step size: 0.0002320997 New energy: -10089.8745252537 LBFGS step = 0.000232100 Function value and RMS = -10089.8745252537 0.0001845149 after 5069 LBFGS steps Proposed step size: 0.0000942962 New energy: -10089.8745252350 LBFGS step = 0.000094296 Function value and RMS = -10089.8745252350 0.0000636040 after 5070 LBFGS steps Proposed step size: 0.0000872538 New energy: -10089.8745252490 LBFGS step = 0.000087254 Function value and RMS = -10089.8745252490 0.0000505382 after 5071 LBFGS steps Proposed step size: 0.0001432346 New energy: -10089.8745253114 LBFGS step = 0.000143235 Function value and RMS = -10089.8745253114 0.0000671060 after 5072 LBFGS steps Proposed step size: 0.0001720677 New energy: -10089.8745252397 LBFGS step = 0.000172068 Function value and RMS = -10089.8745252397 0.0000800519 after 5073 LBFGS steps Proposed step size: 0.0003560473 New energy: -10089.8745253542 LBFGS step = 0.000356047 Function value and RMS = -10089.8745253542 0.0002067653 after 5074 LBFGS steps Proposed step size: 0.0000934646 New energy: -10089.8745253077 LBFGS step = 0.000093465 Function value and RMS = -10089.8745253077 0.0000539825 after 5075 LBFGS steps Proposed step size: 0.0000347848 New energy: -10089.8745253831 LBFGS step = 0.000034785 Function value and RMS = -10089.8745253831 0.0000481869 after 5076 LBFGS steps Proposed step size: 0.0000248207 New energy: -10089.8745254250 LBFGS step = 0.000024821 Function value and RMS = -10089.8745254250 0.0000649641 after 5077 LBFGS steps Proposed step size: 0.0001366113 New energy: -10089.8745254306 LBFGS step = 0.000136611 Function value and RMS = -10089.8745254306 0.0000928444 after 5078 LBFGS steps Proposed step size: 0.0003096225 New energy: -10089.8745253859 LBFGS step = 0.000309622 Function value and RMS = -10089.8745253859 0.0001114148 after 5079 LBFGS steps Proposed step size: 0.0000886887 New energy: -10089.8745253803 LBFGS step = 0.000088689 Function value and RMS = -10089.8745253803 0.0000533297 after 5080 LBFGS steps Proposed step size: 0.0001165446 New energy: -10089.8745254297 LBFGS step = 0.000116545 Function value and RMS = -10089.8745254297 0.0000619857 after 5081 LBFGS steps Proposed step size: 0.0001052530 New energy: -10089.8745253636 LBFGS step = 0.000105253 Function value and RMS = -10089.8745253636 0.0000729219 after 5082 LBFGS steps Proposed step size: 0.0002724727 New energy: -10089.8745254409 LBFGS step = 0.000272473 Function value and RMS = -10089.8745254409 0.0001896491 after 5083 LBFGS steps Proposed step size: 0.0000305599 New energy: -10089.8745254595 LBFGS step = 0.000030560 Function value and RMS = -10089.8745254595 0.0000623159 after 5084 LBFGS steps Proposed step size: 0.0000095068 New energy: -10089.8745254287 LBFGS step = 0.000009507 Function value and RMS = -10089.8745254287 0.0000514050 after 5085 LBFGS steps Proposed step size: 0.0000593620 New energy: -10089.8745254818 LBFGS step = 0.000059362 Function value and RMS = -10089.8745254818 0.0000674636 after 5086 LBFGS steps Proposed step size: 0.0001570829 New energy: -10089.8745254623 LBFGS step = 0.000157083 Function value and RMS = -10089.8745254623 0.0000912300 after 5087 LBFGS steps Proposed step size: 0.0002880201 New energy: -10089.8745255573 LBFGS step = 0.000288020 Function value and RMS = -10089.8745255573 0.0000957226 after 5088 LBFGS steps Proposed step size: 0.0000758556 New energy: -10089.8745254986 LBFGS step = 0.000075856 Function value and RMS = -10089.8745254986 0.0000548240 after 5089 LBFGS steps Proposed step size: 0.0000909196 New energy: -10089.8745255694 LBFGS step = 0.000090920 Function value and RMS = -10089.8745255694 0.0000663276 after 5090 LBFGS steps Proposed step size: 0.0000936488 New energy: -10089.8745255843 LBFGS step = 0.000093649 Function value and RMS = -10089.8745255843 0.0000774657 after 5091 LBFGS steps Proposed step size: 0.0002370921 New energy: -10089.8745255843 LBFGS step = 0.000237092 Function value and RMS = -10089.8745255843 0.0001313833 after 5092 LBFGS steps Proposed step size: 0.0000467498 New energy: -10089.8745256392 LBFGS step = 0.000046750 Function value and RMS = -10089.8745256392 0.0000569093 after 5093 LBFGS steps Proposed step size: 0.0000190231 New energy: -10089.8745255861 LBFGS step = 0.000019023 Function value and RMS = -10089.8745255861 0.0000561068 after 5094 LBFGS steps Proposed step size: 0.0000724440 New energy: -10089.8745255983 LBFGS step = 0.000072444 Function value and RMS = -10089.8745255983 0.0000697154 after 5095 LBFGS steps Proposed step size: 0.0001898449 New energy: -10089.8745256541 LBFGS step = 0.000189845 Function value and RMS = -10089.8745256541 0.0001496692 after 5096 LBFGS steps Proposed step size: 0.0000718694 New energy: -10089.8745256001 LBFGS step = 0.000071869 Function value and RMS = -10089.8745256001 0.0000633320 after 5097 LBFGS steps Proposed step size: 0.0000753609 New energy: -10089.8745256839 LBFGS step = 0.000075361 Function value and RMS = -10089.8745256839 0.0000473206 after 5098 LBFGS steps Proposed step size: 0.0000867124 New energy: -10089.8745256905 LBFGS step = 0.000086712 Function value and RMS = -10089.8745256905 0.0000594166 after 5099 LBFGS steps Proposed step size: 0.0001301195 New energy: -10089.8745257165 LBFGS step = 0.000130119 Function value and RMS = -10089.8745257165 0.0000746805 after 5100 LBFGS steps Proposed step size: 0.0002622756 New energy: -10089.8745256504 LBFGS step = 0.000262276 Function value and RMS = -10089.8745256504 0.0001744826 after 5101 LBFGS steps Proposed step size: 0.0000456298 New energy: -10089.8745257417 LBFGS step = 0.000045630 Function value and RMS = -10089.8745257417 0.0000515784 after 5102 LBFGS steps Proposed step size: 0.0000187339 New energy: -10089.8745257193 LBFGS step = 0.000018734 Function value and RMS = -10089.8745257193 0.0000466064 after 5103 LBFGS steps Proposed step size: 0.0000325398 New energy: -10089.8745257454 LBFGS step = 0.000032540 Function value and RMS = -10089.8745257454 0.0000613453 after 5104 LBFGS steps Proposed step size: 0.0001112987 New energy: -10089.8745257240 LBFGS step = 0.000111299 Function value and RMS = -10089.8745257240 0.0000783451 after 5105 LBFGS steps Proposed step size: 0.0002827186 New energy: -10089.8745257528 LBFGS step = 0.000282719 Function value and RMS = -10089.8745257528 0.0001688436 after 5106 LBFGS steps Proposed step size: 0.0000092609 New energy: -10089.8745258022 LBFGS step = 0.000009261 Function value and RMS = -10089.8745258022 0.0000502820 after 5107 LBFGS steps Proposed step size: 0.0000297235 New energy: -10089.8745257379 LBFGS step = 0.000029724 Function value and RMS = -10089.8745257379 0.0000452953 after 5108 LBFGS steps Proposed step size: 0.0000863081 New energy: -10089.8745257752 LBFGS step = 0.000086308 Function value and RMS = -10089.8745257752 0.0000600913 after 5109 LBFGS steps Proposed step size: 0.0001177276 New energy: -10089.8745257910 LBFGS step = 0.000117728 Function value and RMS = -10089.8745257910 0.0000905627 after 5110 LBFGS steps Proposed step size: 0.0001838750 New energy: -10089.8745258367 LBFGS step = 0.000183875 Function value and RMS = -10089.8745258367 0.0000743499 after 5111 LBFGS steps Proposed step size: 0.0000202061 New energy: -10089.8745258134 LBFGS step = 0.000020206 Function value and RMS = -10089.8745258134 0.0000462669 after 5112 LBFGS steps Proposed step size: 0.0000206236 New energy: -10089.8745257985 LBFGS step = 0.000020624 Function value and RMS = -10089.8745257985 0.0000585254 after 5113 LBFGS steps Proposed step size: 0.0000623823 New energy: -10089.8745258804 LBFGS step = 0.000062382 Function value and RMS = -10089.8745258804 0.0000745099 after 5114 LBFGS steps Proposed step size: 0.0001466632 New energy: -10089.8745258404 LBFGS step = 0.000146663 Function value and RMS = -10089.8745258404 0.0000622710 after 5115 LBFGS steps Proposed step size: 0.0001454122 New energy: -10089.8745258525 LBFGS step = 0.000145412 Function value and RMS = -10089.8745258525 0.0001147888 after 5116 LBFGS steps Proposed step size: 0.0000613141 New energy: -10089.8745258749 LBFGS step = 0.000061314 Function value and RMS = -10089.8745258749 0.0000591475 after 5117 LBFGS steps Proposed step size: 0.0000499439 New energy: -10089.8745258972 LBFGS step = 0.000049944 Function value and RMS = -10089.8745258972 0.0000532409 after 5118 LBFGS steps Proposed step size: 0.0000763001 New energy: -10089.8745259093 LBFGS step = 0.000076300 Function value and RMS = -10089.8745259093 0.0000617077 after 5119 LBFGS steps Proposed step size: 0.0001450880 New energy: -10089.8745259391 LBFGS step = 0.000145088 Function value and RMS = -10089.8745259391 0.0001289054 after 5120 LBFGS steps Proposed step size: 0.0000498401 New energy: -10089.8745259307 LBFGS step = 0.000049840 Function value and RMS = -10089.8745259307 0.0000567602 after 5121 LBFGS steps Proposed step size: 0.0000367868 New energy: -10089.8745259289 LBFGS step = 0.000036787 Function value and RMS = -10089.8745259289 0.0000471395 after 5122 LBFGS steps Proposed step size: 0.0000699983 New energy: -10089.8745259475 LBFGS step = 0.000069998 Function value and RMS = -10089.8745259475 0.0000592297 after 5123 LBFGS steps Proposed step size: 0.0001286157 New energy: -10089.8745259549 LBFGS step = 0.000128616 Function value and RMS = -10089.8745259549 0.0001054873 after 5124 LBFGS steps Proposed step size: 0.0001100251 New energy: -10089.8745259587 LBFGS step = 0.000110025 Function value and RMS = -10089.8745259587 0.0000572683 after 5125 LBFGS steps Proposed step size: 0.0000699723 New energy: -10089.8745260015 LBFGS step = 0.000069972 Function value and RMS = -10089.8745260015 0.0000456001 after 5126 LBFGS steps Proposed step size: 0.0000883310 New energy: -10089.8745260602 LBFGS step = 0.000088331 Function value and RMS = -10089.8745260602 0.0000675172 after 5127 LBFGS steps Proposed step size: 0.0000980219 New energy: -10089.8745260527 LBFGS step = 0.000098022 Function value and RMS = -10089.8745260527 0.0000793481 after 5128 LBFGS steps Proposed step size: 0.0000556641 New energy: -10089.8745261021 LBFGS step = 0.000055664 Function value and RMS = -10089.8745261021 0.0000566499 after 5129 LBFGS steps Proposed step size: 0.0001246902 New energy: -10089.8745260192 LBFGS step = 0.000124690 Function value and RMS = -10089.8745260192 0.0000689415 after 5130 LBFGS steps Proposed step size: 0.0000821877 New energy: -10089.8745260071 LBFGS step = 0.000082188 Function value and RMS = -10089.8745260071 0.0000818560 after 5131 LBFGS steps Proposed step size: 0.0000437397 New energy: -10089.8745259913 LBFGS step = 0.000043740 Function value and RMS = -10089.8745259913 0.0000651041 after 5132 LBFGS steps Proposed step size: 0.0002053536 New energy: -10089.8745260853 LBFGS step = 0.000205354 Function value and RMS = -10089.8745260853 0.0000781794 after 5133 LBFGS steps Proposed step size: 0.0001124566 New energy: -10089.8745261179 LBFGS step = 0.000112457 Function value and RMS = -10089.8745261179 0.0001021157 after 5134 LBFGS steps Proposed step size: 0.0000034327 New energy: -10089.8745260732 LBFGS step = 0.000003433 Function value and RMS = -10089.8745260732 0.0000586888 after 5135 LBFGS steps Proposed step size: 0.0000482732 New energy: -10089.8745261058 LBFGS step = 0.000048273 Function value and RMS = -10089.8745261058 0.0000467183 after 5136 LBFGS steps Proposed step size: 0.0000726391 New energy: -10089.8745261570 LBFGS step = 0.000072639 Function value and RMS = -10089.8745261570 0.0000582749 after 5137 LBFGS steps Proposed step size: 0.0001663409 New energy: -10089.8745261673 LBFGS step = 0.000166341 Function value and RMS = -10089.8745261673 0.0000717335 after 5138 LBFGS steps Proposed step size: 0.0003280484 New energy: -10089.8745260956 LBFGS step = 0.000328048 Function value and RMS = -10089.8745260956 0.0003181755 after 5139 LBFGS steps Proposed step size: 0.0000611226 New energy: -10089.8745261300 LBFGS step = 0.000061123 Function value and RMS = -10089.8745261300 0.0000536315 after 5140 LBFGS steps Proposed step size: 0.0000103115 New energy: -10089.8745261123 LBFGS step = 0.000010312 Function value and RMS = -10089.8745261123 0.0000420663 after 5141 LBFGS steps Proposed step size: 0.0000913501 New energy: -10089.8745261915 LBFGS step = 0.000091350 Function value and RMS = -10089.8745261915 0.0000569809 after 5142 LBFGS steps Proposed step size: 0.0001357345 New energy: -10089.8745261803 LBFGS step = 0.000135735 Function value and RMS = -10089.8745261803 0.0001033536 after 5143 LBFGS steps Proposed step size: 0.0001195527 New energy: -10089.8745261468 LBFGS step = 0.000119553 Function value and RMS = -10089.8745261468 0.0000622483 after 5144 LBFGS steps Proposed step size: 0.0001059797 New energy: -10089.8745262707 LBFGS step = 0.000105980 Function value and RMS = -10089.8745262707 0.0000466093 after 5145 LBFGS steps Proposed step size: 0.0001156769 New energy: -10089.8745262688 LBFGS step = 0.000115677 Function value and RMS = -10089.8745262688 0.0000736410 after 5146 LBFGS steps Proposed step size: 0.0001103182 New energy: -10089.8745262399 LBFGS step = 0.000110318 Function value and RMS = -10089.8745262399 0.0000718687 after 5147 LBFGS steps Proposed step size: 0.0000617389 New energy: -10089.8745262502 LBFGS step = 0.000061739 Function value and RMS = -10089.8745262502 0.0000543147 after 5148 LBFGS steps Proposed step size: 0.0001274473 New energy: -10089.8745263144 LBFGS step = 0.000127447 Function value and RMS = -10089.8745263144 0.0000778535 after 5149 LBFGS steps Proposed step size: 0.0000601345 New energy: -10089.8745262772 LBFGS step = 0.000060134 Function value and RMS = -10089.8745262772 0.0000669956 after 5150 LBFGS steps Proposed step size: 0.0000632004 New energy: -10089.8745262995 LBFGS step = 0.000063200 Function value and RMS = -10089.8745262995 0.0000658815 after 5151 LBFGS steps Proposed step size: 0.0002010923 New energy: -10089.8745263144 LBFGS step = 0.000201092 Function value and RMS = -10089.8745263144 0.0000955345 after 5152 LBFGS steps Proposed step size: 0.0001829254 New energy: -10089.8745263508 LBFGS step = 0.000182925 Function value and RMS = -10089.8745263508 0.0000948821 after 5153 LBFGS steps Proposed step size: 0.0000203296 New energy: -10089.8745263070 LBFGS step = 0.000020330 Function value and RMS = -10089.8745263070 0.0000496129 after 5154 LBFGS steps Proposed step size: 0.0000320665 New energy: -10089.8745263927 LBFGS step = 0.000032066 Function value and RMS = -10089.8745263927 0.0000449891 after 5155 LBFGS steps Proposed step size: 0.0000875310 New energy: -10089.8745264011 LBFGS step = 0.000087531 Function value and RMS = -10089.8745264011 0.0000579769 after 5156 LBFGS steps Proposed step size: 0.0001827211 New energy: -10089.8745263293 LBFGS step = 0.000182721 Function value and RMS = -10089.8745263293 0.0001227042 after 5157 LBFGS steps Proposed step size: 0.0001547190 New energy: -10089.8745264132 LBFGS step = 0.000154719 Function value and RMS = -10089.8745264132 0.0000550919 after 5158 LBFGS steps Proposed step size: 0.0000867832 New energy: -10089.8745264001 LBFGS step = 0.000086783 Function value and RMS = -10089.8745264001 0.0000439054 after 5159 LBFGS steps Proposed step size: 0.0001070274 New energy: -10089.8745263852 LBFGS step = 0.000107027 Function value and RMS = -10089.8745263852 0.0000561363 after 5160 LBFGS steps Proposed step size: 0.0001599234 New energy: -10089.8745264318 LBFGS step = 0.000159923 Function value and RMS = -10089.8745264318 0.0001175315 after 5161 LBFGS steps Proposed step size: 0.0000403241 New energy: -10089.8745263470 LBFGS step = 0.000040324 Function value and RMS = -10089.8745263470 0.0000582529 after 5162 LBFGS steps Proposed step size: 0.0000605847 New energy: -10089.8745263871 LBFGS step = 0.000060585 Function value and RMS = -10089.8745263871 0.0000469031 after 5163 LBFGS steps Proposed step size: 0.0000840915 New energy: -10089.8745264234 LBFGS step = 0.000084092 Function value and RMS = -10089.8745264234 0.0000567887 after 5164 LBFGS steps Proposed step size: 0.0001727784 New energy: -10089.8745264625 LBFGS step = 0.000172778 Function value and RMS = -10089.8745264625 0.0000823992 after 5165 LBFGS steps Proposed step size: 0.0003226034 New energy: -10089.8745264281 LBFGS step = 0.000322603 Function value and RMS = -10089.8745264281 0.0000992969 after 5166 LBFGS steps Proposed step size: 0.0000084275 New energy: -10089.8745264765 LBFGS step = 0.000008428 Function value and RMS = -10089.8745264765 0.0000443786 after 5167 LBFGS steps Proposed step size: 0.0000172831 New energy: -10089.8745264728 LBFGS step = 0.000017283 Function value and RMS = -10089.8745264728 0.0000507326 after 5168 LBFGS steps Proposed step size: 0.0000763107 New energy: -10089.8745265072 LBFGS step = 0.000076311 Function value and RMS = -10089.8745265072 0.0000629747 after 5169 LBFGS steps Proposed step size: 0.0002421797 New energy: -10089.8745265622 LBFGS step = 0.000242180 Function value and RMS = -10089.8745265622 0.0001484314 after 5170 LBFGS steps Proposed step size: 0.0000759271 New energy: -10089.8745265575 LBFGS step = 0.000075927 Function value and RMS = -10089.8745265575 0.0000512453 after 5171 LBFGS steps Proposed step size: 0.0000604679 New energy: -10089.8745265333 LBFGS step = 0.000060468 Function value and RMS = -10089.8745265333 0.0000458924 after 5172 LBFGS steps Proposed step size: 0.0001091604 New energy: -10089.8745265836 LBFGS step = 0.000109160 Function value and RMS = -10089.8745265836 0.0000557391 after 5173 LBFGS steps Proposed step size: 0.0001985481 New energy: -10089.8745266004 LBFGS step = 0.000198548 Function value and RMS = -10089.8745266004 0.0001138828 after 5174 LBFGS steps Proposed step size: 0.0001346353 New energy: -10089.8745266683 LBFGS step = 0.000134635 Function value and RMS = -10089.8745266683 0.0000583133 after 5175 LBFGS steps Proposed step size: 0.0000563037 New energy: -10089.8745265780 LBFGS step = 0.000056304 Function value and RMS = -10089.8745265780 0.0000466621 after 5176 LBFGS steps Proposed step size: 0.0000889423 New energy: -10089.8745265547 LBFGS step = 0.000088942 Function value and RMS = -10089.8745265547 0.0000648436 after 5177 LBFGS steps Proposed step size: 0.0001574592 New energy: -10089.8745265696 LBFGS step = 0.000157459 Function value and RMS = -10089.8745265696 0.0001130383 after 5178 LBFGS steps Proposed step size: 0.0000806134 New energy: -10089.8745266404 LBFGS step = 0.000080613 Function value and RMS = -10089.8745266404 0.0000666777 after 5179 LBFGS steps Proposed step size: 0.0001589980 New energy: -10089.8745265948 LBFGS step = 0.000158998 Function value and RMS = -10089.8745265948 0.0000527263 after 5180 LBFGS steps Proposed step size: 0.0001126112 New energy: -10089.8745266991 LBFGS step = 0.000112611 Function value and RMS = -10089.8745266991 0.0000622593 after 5181 LBFGS steps Proposed step size: 0.0002853507 New energy: -10089.8745266739 LBFGS step = 0.000285351 Function value and RMS = -10089.8745266739 0.0001062492 after 5182 LBFGS steps Proposed step size: 0.0000847081 New energy: -10089.8745266199 LBFGS step = 0.000084708 Function value and RMS = -10089.8745266199 0.0000568718 after 5183 LBFGS steps Proposed step size: 0.0000413425 New energy: -10089.8745266497 LBFGS step = 0.000041342 Function value and RMS = -10089.8745266497 0.0000541655 after 5184 LBFGS steps Proposed step size: 0.0000876573 New energy: -10089.8745266935 LBFGS step = 0.000087657 Function value and RMS = -10089.8745266935 0.0000684682 after 5185 LBFGS steps Proposed step size: 0.0002107716 New energy: -10089.8745267205 LBFGS step = 0.000210772 Function value and RMS = -10089.8745267205 0.0001161614 after 5186 LBFGS steps Proposed step size: 0.0000802060 New energy: -10089.8745266814 LBFGS step = 0.000080206 Function value and RMS = -10089.8745266814 0.0000599449 after 5187 LBFGS steps Proposed step size: 0.0001411205 New energy: -10089.8745267298 LBFGS step = 0.000141120 Function value and RMS = -10089.8745267298 0.0000544922 after 5188 LBFGS steps Proposed step size: 0.0001220022 New energy: -10089.8745267428 LBFGS step = 0.000122002 Function value and RMS = -10089.8745267428 0.0000603507 after 5189 LBFGS steps Proposed step size: 0.0002974885 New energy: -10089.8745267866 LBFGS step = 0.000297488 Function value and RMS = -10089.8745267866 0.0001535366 after 5190 LBFGS steps Proposed step size: 0.0001452690 New energy: -10089.8745268211 LBFGS step = 0.000145269 Function value and RMS = -10089.8745268211 0.0000595932 after 5191 LBFGS steps Proposed step size: 0.0000184970 New energy: -10089.8745267475 LBFGS step = 0.000018497 Function value and RMS = -10089.8745267475 0.0000481751 after 5192 LBFGS steps Proposed step size: 0.0000713377 New energy: -10089.8745268248 LBFGS step = 0.000071338 Function value and RMS = -10089.8745268248 0.0000583881 after 5193 LBFGS steps Proposed step size: 0.0001738138 New energy: -10089.8745268388 LBFGS step = 0.000173814 Function value and RMS = -10089.8745268388 0.0001162518 after 5194 LBFGS steps Proposed step size: 0.0001380985 New energy: -10089.8745268658 LBFGS step = 0.000138099 Function value and RMS = -10089.8745268658 0.0000634981 after 5195 LBFGS steps Proposed step size: 0.0001533016 New energy: -10089.8745268220 LBFGS step = 0.000153302 Function value and RMS = -10089.8745268220 0.0000481013 after 5196 LBFGS steps Proposed step size: 0.0001504010 New energy: -10089.8745268229 LBFGS step = 0.000150401 Function value and RMS = -10089.8745268229 0.0000642652 after 5197 LBFGS steps Proposed step size: 0.0002278244 New energy: -10089.8745267726 LBFGS step = 0.000227824 Function value and RMS = -10089.8745267726 0.0001022918 after 5198 LBFGS steps Proposed step size: 0.0000720981 New energy: -10089.8745269217 LBFGS step = 0.000072098 Function value and RMS = -10089.8745269217 0.0000590163 after 5199 LBFGS steps Proposed step size: 0.0000669197 New energy: -10089.8745269626 LBFGS step = 0.000066920 Function value and RMS = -10089.8745269626 0.0000536973 after 5200 LBFGS steps Proposed step size: 0.0000835578 New energy: -10089.8745268667 LBFGS step = 0.000083558 Function value and RMS = -10089.8745268667 0.0000660043 after 5201 LBFGS steps Proposed step size: 0.0002207207 New energy: -10089.8745269338 LBFGS step = 0.000220721 Function value and RMS = -10089.8745269338 0.0000967673 after 5202 LBFGS steps Proposed step size: 0.0001089870 New energy: -10089.8745269552 LBFGS step = 0.000108987 Function value and RMS = -10089.8745269552 0.0000571635 after 5203 LBFGS steps Proposed step size: 0.0001181182 New energy: -10089.8745269105 LBFGS step = 0.000118118 Function value and RMS = -10089.8745269105 0.0000563655 after 5204 LBFGS steps Proposed step size: 0.0001342767 New energy: -10089.8745268872 LBFGS step = 0.000134277 Function value and RMS = -10089.8745268872 0.0000692240 after 5205 LBFGS steps Proposed step size: 0.0002650930 New energy: -10089.8745269617 LBFGS step = 0.000265093 Function value and RMS = -10089.8745269617 0.0001023635 after 5206 LBFGS steps Proposed step size: 0.0000770663 New energy: -10089.8745270306 LBFGS step = 0.000077066 Function value and RMS = -10089.8745270306 0.0000592545 after 5207 LBFGS steps Proposed step size: 0.0000606635 New energy: -10089.8745270316 LBFGS step = 0.000060664 Function value and RMS = -10089.8745270316 0.0000561409 after 5208 LBFGS steps Proposed step size: 0.0000952226 New energy: -10089.8745270567 LBFGS step = 0.000095223 Function value and RMS = -10089.8745270567 0.0000663024 after 5209 LBFGS steps Proposed step size: 0.0002628734 New energy: -10089.8745270669 LBFGS step = 0.000262873 Function value and RMS = -10089.8745270669 0.0001266634 after 5210 LBFGS steps Proposed step size: 0.0000790739 New energy: -10089.8745270092 LBFGS step = 0.000079074 Function value and RMS = -10089.8745270092 0.0000568956 after 5211 LBFGS steps Proposed step size: 0.0000640216 New energy: -10089.8745270111 LBFGS step = 0.000064022 Function value and RMS = -10089.8745270111 0.0000509976 after 5212 LBFGS steps Proposed step size: 0.0001149586 New energy: -10089.8745270250 LBFGS step = 0.000114959 Function value and RMS = -10089.8745270250 0.0000614058 after 5213 LBFGS steps Proposed step size: 0.0002338811 New energy: -10089.8745270744 LBFGS step = 0.000233881 Function value and RMS = -10089.8745270744 0.0001315615 after 5214 LBFGS steps Proposed step size: 0.0001231446 New energy: -10089.8745270995 LBFGS step = 0.000123145 Function value and RMS = -10089.8745270995 0.0000619904 after 5215 LBFGS steps Proposed step size: 0.0000702381 New energy: -10089.8745271228 LBFGS step = 0.000070238 Function value and RMS = -10089.8745271228 0.0000473334 after 5216 LBFGS steps Proposed step size: 0.0000884585 New energy: -10089.8745271275 LBFGS step = 0.000088458 Function value and RMS = -10089.8745271275 0.0000574566 after 5217 LBFGS steps Proposed step size: 0.0001765812 New energy: -10089.8745271955 LBFGS step = 0.000176581 Function value and RMS = -10089.8745271955 0.0001031594 after 5218 LBFGS steps Proposed step size: 0.0001578205 New energy: -10089.8745270316 LBFGS step = 0.000157820 Function value and RMS = -10089.8745270316 0.0000641438 after 5219 LBFGS steps Proposed step size: 0.0001132658 New energy: -10089.8745271945 LBFGS step = 0.000113266 Function value and RMS = -10089.8745271945 0.0000514748 after 5220 LBFGS steps Proposed step size: 0.0001729351 New energy: -10089.8745272215 LBFGS step = 0.000172935 Function value and RMS = -10089.8745272215 0.0000828868 after 5221 LBFGS steps Proposed step size: 0.0001524400 New energy: -10089.8745272029 LBFGS step = 0.000152440 Function value and RMS = -10089.8745272029 0.0000813267 after 5222 LBFGS steps Proposed step size: 0.0000859287 New energy: -10089.8745271619 LBFGS step = 0.000085929 Function value and RMS = -10089.8745271619 0.0000631752 after 5223 LBFGS steps Proposed step size: 0.0002434036 New energy: -10089.8745272402 LBFGS step = 0.000243404 Function value and RMS = -10089.8745272402 0.0000989804 after 5224 LBFGS steps Proposed step size: 0.0001142962 New energy: -10089.8745272160 LBFGS step = 0.000114296 Function value and RMS = -10089.8745272160 0.0000809325 after 5225 LBFGS steps Proposed step size: 0.0000208748 New energy: -10089.8745272448 LBFGS step = 0.000020875 Function value and RMS = -10089.8745272448 0.0000608734 after 5226 LBFGS steps Proposed step size: 0.0002028364 New energy: -10089.8745272169 LBFGS step = 0.000202836 Function value and RMS = -10089.8745272169 0.0000593374 after 5227 LBFGS steps Proposed step size: 0.0001636008 New energy: -10089.8745271880 LBFGS step = 0.000163601 Function value and RMS = -10089.8745271880 0.0000933749 after 5228 LBFGS steps Proposed step size: 0.0001066731 New energy: -10089.8745272560 LBFGS step = 0.000106673 Function value and RMS = -10089.8745272560 0.0000732529 after 5229 LBFGS steps Proposed step size: 0.0003646793 New energy: -10089.8745273016 LBFGS step = 0.000364679 Function value and RMS = -10089.8745273016 0.0000840322 after 5230 LBFGS steps Proposed step size: 0.0001579240 New energy: -10089.8745273342 LBFGS step = 0.000157924 Function value and RMS = -10089.8745273342 0.0001163626 after 5231 LBFGS steps Proposed step size: 0.0000379133 New energy: -10089.8745273612 LBFGS step = 0.000037913 Function value and RMS = -10089.8745273612 0.0000606863 after 5232 LBFGS steps Proposed step size: 0.0000156467 New energy: -10089.8745273165 LBFGS step = 0.000015647 Function value and RMS = -10089.8745273165 0.0000459195 after 5233 LBFGS steps Proposed step size: 0.0000989663 New energy: -10089.8745272970 LBFGS step = 0.000098966 Function value and RMS = -10089.8745272970 0.0000626147 after 5234 LBFGS steps Proposed step size: 0.0001993518 New energy: -10089.8745274004 LBFGS step = 0.000199352 Function value and RMS = -10089.8745274004 0.0000678088 after 5235 LBFGS steps Proposed step size: 0.0004486471 New energy: -10089.8745273184 LBFGS step = 0.000448647 Function value and RMS = -10089.8745273184 0.0003380465 after 5236 LBFGS steps Proposed step size: 0.0000192443 New energy: -10089.8745274367 LBFGS step = 0.000019244 Function value and RMS = -10089.8745274367 0.0000643029 after 5237 LBFGS steps Proposed step size: 0.0000331496 New energy: -10089.8745274507 LBFGS step = 0.000033150 Function value and RMS = -10089.8745274507 0.0000436964 after 5238 LBFGS steps Proposed step size: 0.0001692071 New energy: -10089.8745273845 LBFGS step = 0.000169207 Function value and RMS = -10089.8745273845 0.0000557510 after 5239 LBFGS steps Proposed step size: 0.0001732584 New energy: -10089.8745274628 LBFGS step = 0.000173258 Function value and RMS = -10089.8745274628 0.0000741672 after 5240 LBFGS steps Proposed step size: 0.0003983559 New energy: -10089.8745274488 LBFGS step = 0.000398356 Function value and RMS = -10089.8745274488 0.0001044794 after 5241 LBFGS steps Proposed step size: 0.0000167088 New energy: -10089.8745274413 LBFGS step = 0.000016709 Function value and RMS = -10089.8745274413 0.0000604330 after 5242 LBFGS steps Proposed step size: 0.0000165842 New energy: -10089.8745275335 LBFGS step = 0.000016584 Function value and RMS = -10089.8745275335 0.0000643392 after 5243 LBFGS steps Proposed step size: 0.0001200739 New energy: -10089.8745275047 LBFGS step = 0.000120074 Function value and RMS = -10089.8745275047 0.0000818539 after 5244 LBFGS steps Proposed step size: 0.0003181914 New energy: -10089.8745275075 LBFGS step = 0.000318191 Function value and RMS = -10089.8745275075 0.0001539910 after 5245 LBFGS steps Proposed step size: 0.0000685041 New energy: -10089.8745275391 LBFGS step = 0.000068504 Function value and RMS = -10089.8745275391 0.0000562700 after 5246 LBFGS steps Proposed step size: 0.0000916712 New energy: -10089.8745275298 LBFGS step = 0.000091671 Function value and RMS = -10089.8745275298 0.0000493265 after 5247 LBFGS steps Proposed step size: 0.0001542791 New energy: -10089.8745274087 LBFGS step = 0.000154279 Function value and RMS = -10089.8745274087 0.0000619410 after 5248 LBFGS steps Proposed step size: 0.0002501137 New energy: -10089.8745275652 LBFGS step = 0.000250114 Function value and RMS = -10089.8745275652 0.0001070767 after 5249 LBFGS steps Proposed step size: 0.0003169552 New energy: -10089.8745276239 LBFGS step = 0.000316955 Function value and RMS = -10089.8745276239 0.0000787424 after 5250 LBFGS steps Proposed step size: 0.0000489560 New energy: -10089.8745275764 LBFGS step = 0.000048956 Function value and RMS = -10089.8745275764 0.0000561527 after 5251 LBFGS steps Proposed step size: 0.0000333912 New energy: -10089.8745276360 LBFGS step = 0.000033391 Function value and RMS = -10089.8745276360 0.0000677720 after 5252 LBFGS steps Proposed step size: 0.0001141308 New energy: -10089.8745276118 LBFGS step = 0.000114131 Function value and RMS = -10089.8745276118 0.0000784079 after 5253 LBFGS steps Proposed step size: 0.0003076282 New energy: -10089.8745276453 LBFGS step = 0.000307628 Function value and RMS = -10089.8745276453 0.0000779817 after 5254 LBFGS steps Proposed step size: 0.0003636407 New energy: -10089.8745276891 LBFGS step = 0.000363641 Function value and RMS = -10089.8745276891 0.0001290617 after 5255 LBFGS steps Proposed step size: 0.0000510081 New energy: -10089.8745276937 LBFGS step = 0.000051008 Function value and RMS = -10089.8745276937 0.0000678336 after 5256 LBFGS steps Proposed step size: 0.0000874175 New energy: -10089.8745276984 LBFGS step = 0.000087417 Function value and RMS = -10089.8745276984 0.0000611746 after 5257 LBFGS steps Proposed step size: 0.0001491427 New energy: -10089.8745276453 LBFGS step = 0.000149143 Function value and RMS = -10089.8745276453 0.0000710786 after 5258 LBFGS steps Proposed step size: 0.0002733310 New energy: -10089.8745277766 LBFGS step = 0.000273331 Function value and RMS = -10089.8745277766 0.0001303065 after 5259 LBFGS steps Proposed step size: 0.0002539607 New energy: -10089.8745277729 LBFGS step = 0.000253961 Function value and RMS = -10089.8745277729 0.0000672699 after 5260 LBFGS steps Proposed step size: 0.0001071845 New energy: -10089.8745277170 LBFGS step = 0.000107185 Function value and RMS = -10089.8745277170 0.0000547971 after 5261 LBFGS steps Proposed step size: 0.0001743485 New energy: -10089.8745277515 LBFGS step = 0.000174348 Function value and RMS = -10089.8745277515 0.0000839402 after 5262 LBFGS steps Proposed step size: 0.0002137495 New energy: -10089.8745278148 LBFGS step = 0.000213750 Function value and RMS = -10089.8745278148 0.0001091744 after 5263 LBFGS steps Proposed step size: 0.0001094601 New energy: -10089.8745278111 LBFGS step = 0.000109460 Function value and RMS = -10089.8745278111 0.0000727282 after 5264 LBFGS steps Proposed step size: 0.0002319595 New energy: -10089.8745278576 LBFGS step = 0.000231960 Function value and RMS = -10089.8745278576 0.0000652229 after 5265 LBFGS steps Proposed step size: 0.0001416795 New energy: -10089.8745278195 LBFGS step = 0.000141680 Function value and RMS = -10089.8745278195 0.0000822811 after 5266 LBFGS steps Proposed step size: 0.0002074406 New energy: -10089.8745278958 LBFGS step = 0.000207441 Function value and RMS = -10089.8745278958 0.0000748266 after 5267 LBFGS steps Proposed step size: 0.0003562138 New energy: -10089.8745278800 LBFGS step = 0.000356214 Function value and RMS = -10089.8745278800 0.0001729494 after 5268 LBFGS steps Proposed step size: 0.0000826894 New energy: -10089.8745279200 LBFGS step = 0.000082689 Function value and RMS = -10089.8745279200 0.0000653657 after 5269 LBFGS steps Proposed step size: 0.0000317512 New energy: -10089.8745279266 LBFGS step = 0.000031751 Function value and RMS = -10089.8745279266 0.0000585219 after 5270 LBFGS steps Proposed step size: 0.0001484486 New energy: -10089.8745278865 LBFGS step = 0.000148449 Function value and RMS = -10089.8745278865 0.0000761116 after 5271 LBFGS steps Proposed step size: 0.0003402954 New energy: -10089.8745279554 LBFGS step = 0.000340295 Function value and RMS = -10089.8745279554 0.0001621361 after 5272 LBFGS steps Proposed step size: 0.0001589118 New energy: -10089.8745279498 LBFGS step = 0.000158912 Function value and RMS = -10089.8745279498 0.0000731812 after 5273 LBFGS steps Proposed step size: 0.0001599162 New energy: -10089.8745279172 LBFGS step = 0.000159916 Function value and RMS = -10089.8745279172 0.0000528079 after 5274 LBFGS steps Proposed step size: 0.0001515140 New energy: -10089.8745280346 LBFGS step = 0.000151514 Function value and RMS = -10089.8745280346 0.0000642598 after 5275 LBFGS steps Proposed step size: 0.0002400084 New energy: -10089.8745280355 LBFGS step = 0.000240008 Function value and RMS = -10089.8745280355 0.0001057855 after 5276 LBFGS steps Proposed step size: 0.0002851446 New energy: -10089.8745281035 LBFGS step = 0.000285145 Function value and RMS = -10089.8745281035 0.0000782273 after 5277 LBFGS steps Proposed step size: 0.0000555597 New energy: -10089.8745280737 LBFGS step = 0.000055560 Function value and RMS = -10089.8745280737 0.0000555750 after 5278 LBFGS steps Proposed step size: 0.0000879557 New energy: -10089.8745281063 LBFGS step = 0.000087956 Function value and RMS = -10089.8745281063 0.0000753631 after 5279 LBFGS steps Proposed step size: 0.0001506928 New energy: -10089.8745281212 LBFGS step = 0.000150693 Function value and RMS = -10089.8745281212 0.0000915233 after 5280 LBFGS steps Proposed step size: 0.0001943755 New energy: -10089.8745281482 LBFGS step = 0.000194375 Function value and RMS = -10089.8745281482 0.0000743067 after 5281 LBFGS steps Proposed step size: 0.0004160395 New energy: -10089.8745281808 LBFGS step = 0.000416039 Function value and RMS = -10089.8745281808 0.0001368444 after 5282 LBFGS steps Proposed step size: 0.0000987804 New energy: -10089.8745281491 LBFGS step = 0.000098780 Function value and RMS = -10089.8745281491 0.0000648349 after 5283 LBFGS steps Proposed step size: 0.0000139353 New energy: -10089.8745281147 LBFGS step = 0.000013935 Function value and RMS = -10089.8745281147 0.0000597878 after 5284 LBFGS steps Proposed step size: 0.0001577960 New energy: -10089.8745282488 LBFGS step = 0.000157796 Function value and RMS = -10089.8745282488 0.0000724795 after 5285 LBFGS steps Proposed step size: 0.0002392351 New energy: -10089.8745281044 LBFGS step = 0.000239235 Function value and RMS = -10089.8745281044 0.0001484919 after 5286 LBFGS steps Proposed step size: 0.0001000413 New energy: -10089.8745282032 LBFGS step = 0.000100041 Function value and RMS = -10089.8745282032 0.0000748411 after 5287 LBFGS steps Proposed step size: 0.0001919006 New energy: -10089.8745282069 LBFGS step = 0.000191901 Function value and RMS = -10089.8745282069 0.0000539703 after 5288 LBFGS steps Proposed step size: 0.0001912625 New energy: -10089.8745282432 LBFGS step = 0.000191263 Function value and RMS = -10089.8745282432 0.0000679589 after 5289 LBFGS steps Proposed step size: 0.0002592658 New energy: -10089.8745282991 LBFGS step = 0.000259266 Function value and RMS = -10089.8745282991 0.0000888346 after 5290 LBFGS steps Proposed step size: 0.0004528321 New energy: -10089.8745282702 LBFGS step = 0.000452832 Function value and RMS = -10089.8745282702 0.0001454787 after 5291 LBFGS steps Proposed step size: 0.0001103108 New energy: -10089.8745283075 LBFGS step = 0.000110311 Function value and RMS = -10089.8745283075 0.0000491044 after 5292 LBFGS steps Proposed step size: 0.0000378045 New energy: -10089.8745283121 LBFGS step = 0.000037804 Function value and RMS = -10089.8745283121 0.0000516170 after 5293 LBFGS steps Proposed step size: 0.0000602367 New energy: -10089.8745283205 LBFGS step = 0.000060237 Function value and RMS = -10089.8745283205 0.0000668986 after 5294 LBFGS steps Proposed step size: 0.0002613954 New energy: -10089.8745283158 LBFGS step = 0.000261395 Function value and RMS = -10089.8745283158 0.0001662185 after 5295 LBFGS steps Proposed step size: 0.0001639864 New energy: -10089.8745284025 LBFGS step = 0.000163986 Function value and RMS = -10089.8745284025 0.0000662861 after 5296 LBFGS steps Proposed step size: 0.0001746450 New energy: -10089.8745283820 LBFGS step = 0.000174645 Function value and RMS = -10089.8745283820 0.0000481923 after 5297 LBFGS steps Proposed step size: 0.0002089122 New energy: -10089.8745283876 LBFGS step = 0.000208912 Function value and RMS = -10089.8745283876 0.0000592662 after 5298 LBFGS steps Proposed step size: 0.0002317123 New energy: -10089.8745284146 LBFGS step = 0.000231712 Function value and RMS = -10089.8745284146 0.0000806452 after 5299 LBFGS steps Proposed step size: 0.0003823937 New energy: -10089.8745284323 LBFGS step = 0.000382394 Function value and RMS = -10089.8745284323 0.0001072282 after 5300 LBFGS steps Proposed step size: 0.0000578443 New energy: -10089.8745284332 LBFGS step = 0.000057844 Function value and RMS = -10089.8745284332 0.0000499258 after 5301 LBFGS steps Proposed step size: 0.0000646531 New energy: -10089.8745284146 LBFGS step = 0.000064653 Function value and RMS = -10089.8745284146 0.0000568790 after 5302 LBFGS steps Proposed step size: 0.0000495559 New energy: -10089.8745284267 LBFGS step = 0.000049556 Function value and RMS = -10089.8745284267 0.0000686462 after 5303 LBFGS steps Proposed step size: 0.0002787942 New energy: -10089.8745284257 LBFGS step = 0.000278794 Function value and RMS = -10089.8745284257 0.0001733838 after 5304 LBFGS steps Proposed step size: 0.0001713196 New energy: -10089.8745284555 LBFGS step = 0.000171320 Function value and RMS = -10089.8745284555 0.0000606442 after 5305 LBFGS steps Proposed step size: 0.0001498862 New energy: -10089.8745285077 LBFGS step = 0.000149886 Function value and RMS = -10089.8745285077 0.0000477022 after 5306 LBFGS steps Proposed step size: 0.0002253379 New energy: -10089.8745285217 LBFGS step = 0.000225338 Function value and RMS = -10089.8745285217 0.0000599817 after 5307 LBFGS steps Proposed step size: 0.0002274027 New energy: -10089.8745285375 LBFGS step = 0.000227403 Function value and RMS = -10089.8745285375 0.0000832065 after 5308 LBFGS steps Proposed step size: 0.0003209554 New energy: -10089.8745285179 LBFGS step = 0.000320955 Function value and RMS = -10089.8745285179 0.0000942681 after 5309 LBFGS steps Proposed step size: 0.0000507265 New energy: -10089.8745285217 LBFGS step = 0.000050726 Function value and RMS = -10089.8745285217 0.0000508480 after 5310 LBFGS steps Proposed step size: 0.0000817115 New energy: -10089.8745285776 LBFGS step = 0.000081711 Function value and RMS = -10089.8745285776 0.0000591743 after 5311 LBFGS steps Proposed step size: 0.0000480674 New energy: -10089.8745285664 LBFGS step = 0.000048067 Function value and RMS = -10089.8745285664 0.0000722070 after 5312 LBFGS steps Proposed step size: 0.0002817379 New energy: -10089.8745285580 LBFGS step = 0.000281738 Function value and RMS = -10089.8745285580 0.0001174691 after 5313 LBFGS steps Proposed step size: 0.0002375754 New energy: -10089.8745286148 LBFGS step = 0.000237575 Function value and RMS = -10089.8745286148 0.0000610017 after 5314 LBFGS steps Proposed step size: 0.0002151844 New energy: -10089.8745286260 LBFGS step = 0.000215184 Function value and RMS = -10089.8745286260 0.0000591628 after 5315 LBFGS steps Proposed step size: 0.0002519555 New energy: -10089.8745286204 LBFGS step = 0.000251955 Function value and RMS = -10089.8745286204 0.0000749404 after 5316 LBFGS steps Proposed step size: 0.0002973093 New energy: -10089.8745286912 LBFGS step = 0.000297309 Function value and RMS = -10089.8745286912 0.0001236153 after 5317 LBFGS steps Proposed step size: 0.0000329434 New energy: -10089.8745286614 LBFGS step = 0.000032943 Function value and RMS = -10089.8745286614 0.0000634865 after 5318 LBFGS steps Proposed step size: 0.0000442327 New energy: -10089.8745286260 LBFGS step = 0.000044233 Function value and RMS = -10089.8745286260 0.0000538763 after 5319 LBFGS steps Proposed step size: 0.0000258792 New energy: -10089.8745286092 LBFGS step = 0.000025879 Function value and RMS = -10089.8745286092 0.0000647965 after 5320 LBFGS steps Proposed step size: 0.0002036934 New energy: -10089.8745286502 LBFGS step = 0.000203693 Function value and RMS = -10089.8745286502 0.0001265954 after 5321 LBFGS steps Proposed step size: 0.0001736997 New energy: -10089.8745287238 LBFGS step = 0.000173700 Function value and RMS = -10089.8745287238 0.0000625149 after 5322 LBFGS steps Proposed step size: 0.0001571631 New energy: -10089.8745287480 LBFGS step = 0.000157163 Function value and RMS = -10089.8745287480 0.0000508941 after 5323 LBFGS steps Proposed step size: 0.0002251439 New energy: -10089.8745287564 LBFGS step = 0.000225144 Function value and RMS = -10089.8745287564 0.0000623797 after 5324 LBFGS steps Proposed step size: 0.0002216849 New energy: -10089.8745287182 LBFGS step = 0.000221685 Function value and RMS = -10089.8745287182 0.0001083741 after 5325 LBFGS steps Proposed step size: 0.0001000067 New energy: -10089.8745286996 LBFGS step = 0.000100007 Function value and RMS = -10089.8745286996 0.0000657448 after 5326 LBFGS steps Proposed step size: 0.0000513221 New energy: -10089.8745288150 LBFGS step = 0.000051322 Function value and RMS = -10089.8745288150 0.0000492058 after 5327 LBFGS steps Proposed step size: 0.0000374138 New energy: -10089.8745287806 LBFGS step = 0.000037414 Function value and RMS = -10089.8745287806 0.0000623860 after 5328 LBFGS steps Proposed step size: 0.0001523926 New energy: -10089.8745287703 LBFGS step = 0.000152393 Function value and RMS = -10089.8745287703 0.0000890195 after 5329 LBFGS steps Proposed step size: 0.0001359333 New energy: -10089.8745288132 LBFGS step = 0.000135933 Function value and RMS = -10089.8745288132 0.0000609275 after 5330 LBFGS steps Proposed step size: 0.0002055707 New energy: -10089.8745288104 LBFGS step = 0.000205571 Function value and RMS = -10089.8745288104 0.0000556484 after 5331 LBFGS steps Proposed step size: 0.0001971349 New energy: -10089.8745288085 LBFGS step = 0.000197135 Function value and RMS = -10089.8745288085 0.0000818191 after 5332 LBFGS steps Proposed step size: 0.0001106186 New energy: -10089.8745288532 LBFGS step = 0.000110619 Function value and RMS = -10089.8745288532 0.0000593776 after 5333 LBFGS steps Proposed step size: 0.0001258893 New energy: -10089.8745288737 LBFGS step = 0.000125889 Function value and RMS = -10089.8745288737 0.0000557381 after 5334 LBFGS steps Proposed step size: 0.0001180816 New energy: -10089.8745288802 LBFGS step = 0.000118082 Function value and RMS = -10089.8745288802 0.0000897745 after 5335 LBFGS steps Proposed step size: 0.0000709235 New energy: -10089.8745288560 LBFGS step = 0.000070923 Function value and RMS = -10089.8745288560 0.0000566804 after 5336 LBFGS steps Proposed step size: 0.0000854618 New energy: -10089.8745288961 LBFGS step = 0.000085462 Function value and RMS = -10089.8745288961 0.0000531930 after 5337 LBFGS steps Proposed step size: 0.0001536726 New energy: -10089.8745288374 LBFGS step = 0.000153673 Function value and RMS = -10089.8745288374 0.0000777698 after 5338 LBFGS steps Proposed step size: 0.0001860120 New energy: -10089.8745289426 LBFGS step = 0.000186012 Function value and RMS = -10089.8745289426 0.0000720707 after 5339 LBFGS steps Proposed step size: 0.0000996705 New energy: -10089.8745288979 LBFGS step = 0.000099671 Function value and RMS = -10089.8745288979 0.0000526793 after 5340 LBFGS steps Proposed step size: 0.0001943021 New energy: -10089.8745289221 LBFGS step = 0.000194302 Function value and RMS = -10089.8745289221 0.0000672325 after 5341 LBFGS steps Proposed step size: 0.0001066382 New energy: -10089.8745289668 LBFGS step = 0.000106638 Function value and RMS = -10089.8745289668 0.0000797663 after 5342 LBFGS steps Proposed step size: 0.0000524653 New energy: -10089.8745289342 LBFGS step = 0.000052465 Function value and RMS = -10089.8745289342 0.0000605074 after 5343 LBFGS steps Proposed step size: 0.0001536079 New energy: -10089.8745289259 LBFGS step = 0.000153608 Function value and RMS = -10089.8745289259 0.0000705751 after 5344 LBFGS steps Proposed step size: 0.0001075239 New energy: -10089.8745289566 LBFGS step = 0.000107524 Function value and RMS = -10089.8745289566 0.0000810516 after 5345 LBFGS steps Proposed step size: 0.0000567896 New energy: -10089.8745290078 LBFGS step = 0.000056790 Function value and RMS = -10089.8745290078 0.0000602039 after 5346 LBFGS steps Proposed step size: 0.0002167874 New energy: -10089.8745289436 LBFGS step = 0.000216787 Function value and RMS = -10089.8745289436 0.0000557281 after 5347 LBFGS steps Proposed step size: 0.0001016646 New energy: -10089.8745289734 LBFGS step = 0.000101665 Function value and RMS = -10089.8745289734 0.0000757403 after 5348 LBFGS steps Proposed step size: 0.0000568900 New energy: -10089.8745290488 LBFGS step = 0.000056890 Function value and RMS = -10089.8745290488 0.0000611587 after 5349 LBFGS steps Proposed step size: 0.0001903191 New energy: -10089.8745290302 LBFGS step = 0.000190319 Function value and RMS = -10089.8745290302 0.0000845606 after 5350 LBFGS steps Proposed step size: 0.0000733927 New energy: -10089.8745290516 LBFGS step = 0.000073393 Function value and RMS = -10089.8745290516 0.0000793739 after 5351 LBFGS steps Proposed step size: 0.0000076151 New energy: -10089.8745290190 LBFGS step = 0.000007615 Function value and RMS = -10089.8745290190 0.0000516241 after 5352 LBFGS steps Proposed step size: 0.0000698615 New energy: -10089.8745291140 LBFGS step = 0.000069862 Function value and RMS = -10089.8745291140 0.0000401467 after 5353 LBFGS steps Proposed step size: 0.0000913091 New energy: -10089.8745291410 LBFGS step = 0.000091309 Function value and RMS = -10089.8745291410 0.0000479854 after 5354 LBFGS steps Proposed step size: 0.0002349550 New energy: -10089.8745290805 LBFGS step = 0.000234955 Function value and RMS = -10089.8745290805 0.0001694470 after 5355 LBFGS steps Proposed step size: 0.0000148353 New energy: -10089.8745291084 LBFGS step = 0.000014835 Function value and RMS = -10089.8745291084 0.0000400697 after 5356 LBFGS steps Proposed step size: 0.0000037884 New energy: -10089.8745290507 LBFGS step = 0.000003788 Function value and RMS = -10089.8745290507 0.0000319934 after 5357 LBFGS steps Proposed step size: 0.0000386551 New energy: -10089.8745290982 LBFGS step = 0.000038655 Function value and RMS = -10089.8745290982 0.0000421328 after 5358 LBFGS steps Proposed step size: 0.0000824762 New energy: -10089.8745291028 LBFGS step = 0.000082476 Function value and RMS = -10089.8745291028 0.0000815150 after 5359 LBFGS steps Proposed step size: 0.0001012489 New energy: -10089.8745291810 LBFGS step = 0.000101249 Function value and RMS = -10089.8745291810 0.0000490597 after 5360 LBFGS steps Proposed step size: 0.0000954531 New energy: -10089.8745291727 LBFGS step = 0.000095453 Function value and RMS = -10089.8745291727 0.0000412279 after 5361 LBFGS steps Proposed step size: 0.0001606387 New energy: -10089.8745291932 LBFGS step = 0.000160639 Function value and RMS = -10089.8745291932 0.0000791145 after 5362 LBFGS steps Proposed step size: 0.0000825866 New energy: -10089.8745291373 LBFGS step = 0.000082587 Function value and RMS = -10089.8745291373 0.0000592478 after 5363 LBFGS steps Proposed step size: 0.0000623944 New energy: -10089.8745291363 LBFGS step = 0.000062394 Function value and RMS = -10089.8745291363 0.0000526943 after 5364 LBFGS steps Proposed step size: 0.0001383911 New energy: -10089.8745291764 LBFGS step = 0.000138391 Function value and RMS = -10089.8745291764 0.0000769346 after 5365 LBFGS steps Proposed step size: 0.0001405229 New energy: -10089.8745291485 LBFGS step = 0.000140523 Function value and RMS = -10089.8745291485 0.0000770908 after 5366 LBFGS steps Proposed step size: 0.0000084769 New energy: -10089.8745292174 LBFGS step = 0.000008477 Function value and RMS = -10089.8745292174 0.0000478789 after 5367 LBFGS steps Proposed step size: 0.0000856392 New energy: -10089.8745291876 LBFGS step = 0.000085639 Function value and RMS = -10089.8745291876 0.0000446075 after 5368 LBFGS steps Proposed step size: 0.0000968351 New energy: -10089.8745292118 LBFGS step = 0.000096835 Function value and RMS = -10089.8745292118 0.0000520330 after 5369 LBFGS steps Proposed step size: 0.0002967114 New energy: -10089.8745291736 LBFGS step = 0.000296711 Function value and RMS = -10089.8745291736 0.0001375558 after 5370 LBFGS steps Proposed step size: 0.0000504862 New energy: -10089.8745292611 LBFGS step = 0.000050486 Function value and RMS = -10089.8745292611 0.0000465189 after 5371 LBFGS steps Proposed step size: 0.0000214775 New energy: -10089.8745292006 LBFGS step = 0.000021478 Function value and RMS = -10089.8745292006 0.0000426570 after 5372 LBFGS steps Proposed step size: 0.0000949477 New energy: -10089.8745292295 LBFGS step = 0.000094948 Function value and RMS = -10089.8745292295 0.0000542664 after 5373 LBFGS steps Proposed step size: 0.0001873434 New energy: -10089.8745292751 LBFGS step = 0.000187343 Function value and RMS = -10089.8745292751 0.0001226058 after 5374 LBFGS steps Proposed step size: 0.0001051599 New energy: -10089.8745292192 LBFGS step = 0.000105160 Function value and RMS = -10089.8745292192 0.0000578289 after 5375 LBFGS steps Proposed step size: 0.0001149509 New energy: -10089.8745292742 LBFGS step = 0.000114951 Function value and RMS = -10089.8745292742 0.0000426573 after 5376 LBFGS steps Proposed step size: 0.0001167106 New energy: -10089.8745292900 LBFGS step = 0.000116711 Function value and RMS = -10089.8745292900 0.0000507552 after 5377 LBFGS steps Proposed step size: 0.0001834896 New energy: -10089.8745293198 LBFGS step = 0.000183490 Function value and RMS = -10089.8745293198 0.0000743333 after 5378 LBFGS steps Proposed step size: 0.0002937346 New energy: -10089.8745293021 LBFGS step = 0.000293735 Function value and RMS = -10089.8745293021 0.0000844214 after 5379 LBFGS steps Proposed step size: 0.0000260410 New energy: -10089.8745294046 LBFGS step = 0.000026041 Function value and RMS = -10089.8745294046 0.0000394300 after 5380 LBFGS steps Proposed step size: 0.0000074578 New energy: -10089.8745292770 LBFGS step = 0.000007458 Function value and RMS = -10089.8745292770 0.0000432572 after 5381 LBFGS steps Proposed step size: 0.0000682175 New energy: -10089.8745293170 LBFGS step = 0.000068217 Function value and RMS = -10089.8745293170 0.0000529639 after 5382 LBFGS steps Proposed step size: 0.0002429157 New energy: -10089.8745292593 LBFGS step = 0.000242916 Function value and RMS = -10089.8745292593 0.0001259009 after 5383 LBFGS steps Proposed step size: 0.0000840488 New energy: -10089.8745294167 LBFGS step = 0.000084049 Function value and RMS = -10089.8745294167 0.0000453652 after 5384 LBFGS steps Proposed step size: 0.0000744069 New energy: -10089.8745293505 LBFGS step = 0.000074407 Function value and RMS = -10089.8745293505 0.0000394596 after 5385 LBFGS steps Proposed step size: 0.0001252042 New energy: -10089.8745293869 LBFGS step = 0.000125204 Function value and RMS = -10089.8745293869 0.0000501106 after 5386 LBFGS steps Proposed step size: 0.0001882670 New energy: -10089.8745293431 LBFGS step = 0.000188267 Function value and RMS = -10089.8745293431 0.0000903742 after 5387 LBFGS steps Proposed step size: 0.0001378470 New energy: -10089.8745293720 LBFGS step = 0.000137847 Function value and RMS = -10089.8745293720 0.0000515819 after 5388 LBFGS steps Proposed step size: 0.0000634416 New energy: -10089.8745293887 LBFGS step = 0.000063442 Function value and RMS = -10089.8745293887 0.0000415414 after 5389 LBFGS steps Proposed step size: 0.0000887582 New energy: -10089.8745293925 LBFGS step = 0.000088758 Function value and RMS = -10089.8745293925 0.0000613798 after 5390 LBFGS steps Proposed step size: 0.0001418073 New energy: -10089.8745293962 LBFGS step = 0.000141807 Function value and RMS = -10089.8745293962 0.0000830048 after 5391 LBFGS steps Proposed step size: 0.0000713247 New energy: -10089.8745294418 LBFGS step = 0.000071325 Function value and RMS = -10089.8745294418 0.0000502566 after 5392 LBFGS steps Proposed step size: 0.0001575128 New energy: -10089.8745294427 LBFGS step = 0.000157513 Function value and RMS = -10089.8745294427 0.0000442486 after 5393 LBFGS steps Proposed step size: 0.0001010619 New energy: -10089.8745293785 LBFGS step = 0.000101062 Function value and RMS = -10089.8745293785 0.0000533285 after 5394 LBFGS steps Proposed step size: 0.0002562782 New energy: -10089.8745294381 LBFGS step = 0.000256278 Function value and RMS = -10089.8745294381 0.0000720133 after 5395 LBFGS steps Proposed step size: 0.0001026469 New energy: -10089.8745294083 LBFGS step = 0.000102647 Function value and RMS = -10089.8745294083 0.0000655790 after 5396 LBFGS steps Proposed step size: 0.0000075481 New energy: -10089.8745294958 LBFGS step = 0.000007548 Function value and RMS = -10089.8745294958 0.0000487552 after 5397 LBFGS steps Proposed step size: 0.0000414593 New energy: -10089.8745294455 LBFGS step = 0.000041459 Function value and RMS = -10089.8745294455 0.0000527692 after 5398 LBFGS steps Proposed step size: 0.0001284599 New energy: -10089.8745294912 LBFGS step = 0.000128460 Function value and RMS = -10089.8745294912 0.0000713905 after 5399 LBFGS steps Proposed step size: 0.0002099885 New energy: -10089.8745294707 LBFGS step = 0.000209989 Function value and RMS = -10089.8745294707 0.0000575022 after 5400 LBFGS steps Proposed step size: 0.0001831703 New energy: -10089.8745294930 LBFGS step = 0.000183170 Function value and RMS = -10089.8745294930 0.0000539364 after 5401 LBFGS steps Proposed step size: 0.0001475090 New energy: -10089.8745295610 LBFGS step = 0.000147509 Function value and RMS = -10089.8745295610 0.0000527709 after 5402 LBFGS steps Proposed step size: 0.0000903470 New energy: -10089.8745295014 LBFGS step = 0.000090347 Function value and RMS = -10089.8745295014 0.0000534703 after 5403 LBFGS steps Proposed step size: 0.0000709886 New energy: -10089.8745295806 LBFGS step = 0.000070989 Function value and RMS = -10089.8745295806 0.0000596014 after 5404 LBFGS steps Proposed step size: 0.0000691344 New energy: -10089.8745295256 LBFGS step = 0.000069134 Function value and RMS = -10089.8745295256 0.0000583876 after 5405 LBFGS steps Proposed step size: 0.0000359009 New energy: -10089.8745295228 LBFGS step = 0.000035901 Function value and RMS = -10089.8745295228 0.0000465684 after 5406 LBFGS steps Proposed step size: 0.0001122966 New energy: -10089.8745295731 LBFGS step = 0.000112297 Function value and RMS = -10089.8745295731 0.0000474203 after 5407 LBFGS steps Proposed step size: 0.0001726597 New energy: -10089.8745295834 LBFGS step = 0.000172660 Function value and RMS = -10089.8745295834 0.0000983491 after 5408 LBFGS steps Proposed step size: 0.0000637137 New energy: -10089.8745295685 LBFGS step = 0.000063714 Function value and RMS = -10089.8745295685 0.0000477579 after 5409 LBFGS steps Proposed step size: 0.0000900481 New energy: -10089.8745295852 LBFGS step = 0.000090048 Function value and RMS = -10089.8745295852 0.0000409840 after 5410 LBFGS steps Proposed step size: 0.0000838810 New energy: -10089.8745295657 LBFGS step = 0.000083881 Function value and RMS = -10089.8745295657 0.0000501581 after 5411 LBFGS steps Proposed step size: 0.0001539765 New energy: -10089.8745295620 LBFGS step = 0.000153976 Function value and RMS = -10089.8745295620 0.0000623246 after 5412 LBFGS steps Proposed step size: 0.0002906295 New energy: -10089.8745295564 LBFGS step = 0.000290630 Function value and RMS = -10089.8745295564 0.0001448600 after 5413 LBFGS steps Proposed step size: 0.0000753105 New energy: -10089.8745295834 LBFGS step = 0.000075311 Function value and RMS = -10089.8745295834 0.0000387436 after 5414 LBFGS steps Proposed step size: 0.0000117670 New energy: -10089.8745295145 LBFGS step = 0.000011767 Function value and RMS = -10089.8745295145 0.0000352322 after 5415 LBFGS steps Proposed step size: 0.0000508371 New energy: -10089.8745296085 LBFGS step = 0.000050837 Function value and RMS = -10089.8745296085 0.0000476694 after 5416 LBFGS steps Proposed step size: 0.0001325788 New energy: -10089.8745295610 LBFGS step = 0.000132579 Function value and RMS = -10089.8745295610 0.0000795228 after 5417 LBFGS steps Proposed step size: 0.0002098598 New energy: -10089.8745296197 LBFGS step = 0.000209860 Function value and RMS = -10089.8745296197 0.0000528249 after 5418 LBFGS steps Proposed step size: 0.0001405293 New energy: -10089.8745296830 LBFGS step = 0.000140529 Function value and RMS = -10089.8745296830 0.0000407341 after 5419 LBFGS steps Proposed step size: 0.0002236126 New energy: -10089.8745296299 LBFGS step = 0.000223613 Function value and RMS = -10089.8745296299 0.0000803740 after 5420 LBFGS steps Proposed step size: 0.0001090646 New energy: -10089.8745296691 LBFGS step = 0.000109065 Function value and RMS = -10089.8745296691 0.0000663359 after 5421 LBFGS steps Proposed step size: 0.0000113883 New energy: -10089.8745296327 LBFGS step = 0.000011388 Function value and RMS = -10089.8745296327 0.0000498571 after 5422 LBFGS steps Proposed step size: 0.0000814333 New energy: -10089.8745296532 LBFGS step = 0.000081433 Function value and RMS = -10089.8745296532 0.0000602213 after 5423 LBFGS steps Proposed step size: 0.0001226302 New energy: -10089.8745296663 LBFGS step = 0.000122630 Function value and RMS = -10089.8745296663 0.0000765255 after 5424 LBFGS steps Proposed step size: 0.0000603837 New energy: -10089.8745297045 LBFGS step = 0.000060384 Function value and RMS = -10089.8745297045 0.0000563600 after 5425 LBFGS steps Proposed step size: 0.0002775877 New energy: -10089.8745297734 LBFGS step = 0.000277588 Function value and RMS = -10089.8745297734 0.0000474585 after 5426 LBFGS steps Proposed step size: 0.0000900913 New energy: -10089.8745296840 LBFGS step = 0.000090091 Function value and RMS = -10089.8745296840 0.0000605583 after 5427 LBFGS steps Proposed step size: 0.0000881635 New energy: -10089.8745297361 LBFGS step = 0.000088163 Function value and RMS = -10089.8745297361 0.0000520778 after 5428 LBFGS steps Proposed step size: 0.0002242041 New energy: -10089.8745297519 LBFGS step = 0.000224204 Function value and RMS = -10089.8745297519 0.0001098867 after 5429 LBFGS steps Proposed step size: 0.0000960086 New energy: -10089.8745297678 LBFGS step = 0.000096009 Function value and RMS = -10089.8745297678 0.0000480392 after 5430 LBFGS steps Proposed step size: 0.0000143155 New energy: -10089.8745297743 LBFGS step = 0.000014315 Function value and RMS = -10089.8745297743 0.0000383424 after 5431 LBFGS steps Proposed step size: 0.0000413498 New energy: -10089.8745297724 LBFGS step = 0.000041350 Function value and RMS = -10089.8745297724 0.0000594124 after 5432 LBFGS steps Proposed step size: 0.0002030326 New energy: -10089.8745297575 LBFGS step = 0.000203033 Function value and RMS = -10089.8745297575 0.0000860964 after 5433 LBFGS steps Proposed step size: 0.0000459281 New energy: -10089.8745298097 LBFGS step = 0.000045928 Function value and RMS = -10089.8745298097 0.0000467648 after 5434 LBFGS steps Proposed step size: 0.0001431068 New energy: -10089.8745297678 LBFGS step = 0.000143107 Function value and RMS = -10089.8745297678 0.0000385499 after 5435 LBFGS steps Proposed step size: 0.0000990522 New energy: -10089.8745297249 LBFGS step = 0.000099052 Function value and RMS = -10089.8745297249 0.0000462127 after 5436 LBFGS steps Proposed step size: 0.0002928572 New energy: -10089.8745297883 LBFGS step = 0.000292857 Function value and RMS = -10089.8745297883 0.0001505823 after 5437 LBFGS steps Proposed step size: 0.0000136483 New energy: -10089.8745298032 LBFGS step = 0.000013648 Function value and RMS = -10089.8745298032 0.0000469512 after 5438 LBFGS steps Proposed step size: 0.0000068501 New energy: -10089.8745298311 LBFGS step = 0.000006850 Function value and RMS = -10089.8745298311 0.0000359628 after 5439 LBFGS steps Proposed step size: 0.0000796535 New energy: -10089.8745298069 LBFGS step = 0.000079653 Function value and RMS = -10089.8745298069 0.0000476651 after 5440 LBFGS steps Proposed step size: 0.0001597060 New energy: -10089.8745298926 LBFGS step = 0.000159706 Function value and RMS = -10089.8745298926 0.0000602971 after 5441 LBFGS steps Proposed step size: 0.0003987662 New energy: -10089.8745298004 LBFGS step = 0.000398766 Function value and RMS = -10089.8745298004 0.0001230006 after 5442 LBFGS steps Proposed step size: 0.0000286313 New energy: -10089.8745298646 LBFGS step = 0.000028631 Function value and RMS = -10089.8745298646 0.0000378291 after 5443 LBFGS steps Proposed step size: 0.0000061309 New energy: -10089.8745299038 LBFGS step = 0.000006131 Function value and RMS = -10089.8745299038 0.0000365655 after 5444 LBFGS steps Proposed step size: 0.0000405997 New energy: -10089.8745298684 LBFGS step = 0.000040600 Function value and RMS = -10089.8745298684 0.0000493593 after 5445 LBFGS steps Proposed step size: 0.0001150537 New energy: -10089.8745298805 LBFGS step = 0.000115054 Function value and RMS = -10089.8745298805 0.0001185323 after 5446 LBFGS steps Proposed step size: 0.0000441247 New energy: -10089.8745299177 LBFGS step = 0.000044125 Function value and RMS = -10089.8745299177 0.0000455148 after 5447 LBFGS steps Proposed step size: 0.0000634845 New energy: -10089.8745299224 LBFGS step = 0.000063484 Function value and RMS = -10089.8745299224 0.0000354242 after 5448 LBFGS steps Proposed step size: 0.0001023602 New energy: -10089.8745299075 LBFGS step = 0.000102360 Function value and RMS = -10089.8745299075 0.0000447990 after 5449 LBFGS steps Proposed step size: 0.0001656519 New energy: -10089.8745298926 LBFGS step = 0.000165652 Function value and RMS = -10089.8745298926 0.0000536028 after 5450 LBFGS steps Proposed step size: 0.0003832273 New energy: -10089.8745299447 LBFGS step = 0.000383227 Function value and RMS = -10089.8745299447 0.0002002532 after 5451 LBFGS steps Proposed step size: 0.0001086996 New energy: -10089.8745298786 LBFGS step = 0.000108700 Function value and RMS = -10089.8745298786 0.0000405940 after 5452 LBFGS steps Proposed step size: 0.0000137546 New energy: -10089.8745299019 LBFGS step = 0.000013755 Function value and RMS = -10089.8745299019 0.0000320980 after 5453 LBFGS steps Proposed step size: 0.0000504661 New energy: -10089.8745299764 LBFGS step = 0.000050466 Function value and RMS = -10089.8745299764 0.0000412341 after 5454 LBFGS steps Proposed step size: 0.0001250768 New energy: -10089.8745299475 LBFGS step = 0.000125077 Function value and RMS = -10089.8745299475 0.0000554490 after 5455 LBFGS steps Proposed step size: 0.0003324993 New energy: -10089.8745299038 LBFGS step = 0.000332499 Function value and RMS = -10089.8745299038 0.0001155790 after 5456 LBFGS steps Proposed step size: 0.0000045936 New energy: -10089.8745300015 LBFGS step = 0.000004594 Function value and RMS = -10089.8745300015 0.0000369622 after 5457 LBFGS steps Proposed step size: 0.0000286358 New energy: -10089.8745299755 LBFGS step = 0.000028636 Function value and RMS = -10089.8745299755 0.0000350374 after 5458 LBFGS steps Proposed step size: 0.0000912377 New energy: -10089.8745299941 LBFGS step = 0.000091238 Function value and RMS = -10089.8745299941 0.0000458542 after 5459 LBFGS steps Proposed step size: 0.0001581623 New energy: -10089.8745299475 LBFGS step = 0.000158162 Function value and RMS = -10089.8745299475 0.0000810606 after 5460 LBFGS steps Proposed step size: 0.0001784991 New energy: -10089.8745300239 LBFGS step = 0.000178499 Function value and RMS = -10089.8745300239 0.0000494802 after 5461 LBFGS steps Proposed step size: 0.0000581497 New energy: -10089.8745300015 LBFGS step = 0.000058150 Function value and RMS = -10089.8745300015 0.0000365296 after 5462 LBFGS steps Proposed step size: 0.0000926943 New energy: -10089.8745300863 LBFGS step = 0.000092694 Function value and RMS = -10089.8745300863 0.0000576882 after 5463 LBFGS steps Proposed step size: 0.0000992477 New energy: -10089.8745300379 LBFGS step = 0.000099248 Function value and RMS = -10089.8745300379 0.0000632860 after 5464 LBFGS steps Proposed step size: 0.0001017318 New energy: -10089.8745300286 LBFGS step = 0.000101732 Function value and RMS = -10089.8745300286 0.0000526608 after 5465 LBFGS steps Proposed step size: 0.0002545027 New energy: -10089.8745299894 LBFGS step = 0.000254503 Function value and RMS = -10089.8745299894 0.0000967547 after 5466 LBFGS steps Proposed step size: 0.0001085143 New energy: -10089.8745300295 LBFGS step = 0.000108514 Function value and RMS = -10089.8745300295 0.0000534128 after 5467 LBFGS steps Proposed step size: 0.0000068351 New energy: -10089.8745300714 LBFGS step = 0.000006835 Function value and RMS = -10089.8745300714 0.0000430323 after 5468 LBFGS steps Proposed step size: 0.0000906049 New energy: -10089.8745301263 LBFGS step = 0.000090605 Function value and RMS = -10089.8745301263 0.0000612667 after 5469 LBFGS steps Proposed step size: 0.0001780991 New energy: -10089.8745300369 LBFGS step = 0.000178099 Function value and RMS = -10089.8745300369 0.0000879519 after 5470 LBFGS steps Proposed step size: 0.0000217612 New energy: -10089.8745300742 LBFGS step = 0.000021761 Function value and RMS = -10089.8745300742 0.0000475035 after 5471 LBFGS steps Proposed step size: 0.0001065011 New energy: -10089.8745300444 LBFGS step = 0.000106501 Function value and RMS = -10089.8745300444 0.0000380430 after 5472 LBFGS steps Proposed step size: 0.0001283794 New energy: -10089.8745300435 LBFGS step = 0.000128379 Function value and RMS = -10089.8745300435 0.0000489837 after 5473 LBFGS steps Proposed step size: 0.0001905292 New energy: -10089.8745300993 LBFGS step = 0.000190529 Function value and RMS = -10089.8745300993 0.0000584530 after 5474 LBFGS steps Proposed step size: 0.0004120075 New energy: -10089.8745300705 LBFGS step = 0.000412008 Function value and RMS = -10089.8745300705 0.0002141189 after 5475 LBFGS steps Proposed step size: 0.0001400888 New energy: -10089.8745301422 LBFGS step = 0.000140089 Function value and RMS = -10089.8745301422 0.0000396154 after 5476 LBFGS steps Proposed step size: 0.0000177339 New energy: -10089.8745300956 LBFGS step = 0.000017734 Function value and RMS = -10089.8745300956 0.0000336538 after 5477 LBFGS steps Proposed step size: 0.0000440859 New energy: -10089.8745301832 LBFGS step = 0.000044086 Function value and RMS = -10089.8745301832 0.0000447259 after 5478 LBFGS steps Proposed step size: 0.0001293990 New energy: -10089.8745300947 LBFGS step = 0.000129399 Function value and RMS = -10089.8745300947 0.0000995551 after 5479 LBFGS steps Proposed step size: 0.0001134460 New energy: -10089.8745301114 LBFGS step = 0.000113446 Function value and RMS = -10089.8745301114 0.0000482484 after 5480 LBFGS steps Proposed step size: 0.0001295110 New energy: -10089.8745301701 LBFGS step = 0.000129511 Function value and RMS = -10089.8745301701 0.0000362376 after 5481 LBFGS steps Proposed step size: 0.0001225268 New energy: -10089.8745301254 LBFGS step = 0.000122527 Function value and RMS = -10089.8745301254 0.0000451419 after 5482 LBFGS steps Proposed step size: 0.0001759328 New energy: -10089.8745301710 LBFGS step = 0.000175933 Function value and RMS = -10089.8745301710 0.0000901629 after 5483 LBFGS steps Proposed step size: 0.0000921733 New energy: -10089.8745301617 LBFGS step = 0.000092173 Function value and RMS = -10089.8745301617 0.0000479112 after 5484 LBFGS steps Proposed step size: 0.0000180989 New energy: -10089.8745301496 LBFGS step = 0.000018099 Function value and RMS = -10089.8745301496 0.0000375885 after 5485 LBFGS steps Proposed step size: 0.0000355446 New energy: -10089.8745301431 LBFGS step = 0.000035545 Function value and RMS = -10089.8745301431 0.0000458956 after 5486 LBFGS steps Proposed step size: 0.0001307635 New energy: -10089.8745302027 LBFGS step = 0.000130763 Function value and RMS = -10089.8745302027 0.0000830157 after 5487 LBFGS steps Proposed step size: 0.0000686127 New energy: -10089.8745301971 LBFGS step = 0.000068613 Function value and RMS = -10089.8745301971 0.0000466997 after 5488 LBFGS steps Proposed step size: 0.0001169470 New energy: -10089.8745302279 LBFGS step = 0.000116947 Function value and RMS = -10089.8745302279 0.0000382723 after 5489 LBFGS steps Proposed step size: 0.0001195867 New energy: -10089.8745302083 LBFGS step = 0.000119587 Function value and RMS = -10089.8745302083 0.0000470484 after 5490 LBFGS steps Proposed step size: 0.0001960071 New energy: -10089.8745301925 LBFGS step = 0.000196007 Function value and RMS = -10089.8745301925 0.0000818796 after 5491 LBFGS steps Proposed step size: 0.0000622363 New energy: -10089.8745301878 LBFGS step = 0.000062236 Function value and RMS = -10089.8745301878 0.0000431607 after 5492 LBFGS steps Proposed step size: 0.0000228187 New energy: -10089.8745301580 LBFGS step = 0.000022819 Function value and RMS = -10089.8745301580 0.0000390060 after 5493 LBFGS steps Proposed step size: 0.0000379766 New energy: -10089.8745302642 LBFGS step = 0.000037977 Function value and RMS = -10089.8745302642 0.0000475053 after 5494 LBFGS steps Proposed step size: 0.0001342765 New energy: -10089.8745301748 LBFGS step = 0.000134277 Function value and RMS = -10089.8745301748 0.0000884496 after 5495 LBFGS steps Proposed step size: 0.0000596524 New energy: -10089.8745302707 LBFGS step = 0.000059652 Function value and RMS = -10089.8745302707 0.0000423489 after 5496 LBFGS steps Proposed step size: 0.0000812084 New energy: -10089.8745303173 LBFGS step = 0.000081208 Function value and RMS = -10089.8745303173 0.0000369528 after 5497 LBFGS steps Proposed step size: 0.0000936523 New energy: -10089.8745301533 LBFGS step = 0.000093652 Function value and RMS = -10089.8745301533 0.0000430920 after 5498 LBFGS steps Proposed step size: 0.0001563181 New energy: -10089.8745302856 LBFGS step = 0.000156318 Function value and RMS = -10089.8745302856 0.0000663769 after 5499 LBFGS steps Proposed step size: 0.0002121618 New energy: -10089.8745302139 LBFGS step = 0.000212162 Function value and RMS = -10089.8745302139 0.0000721430 after 5500 LBFGS steps Proposed step size: 0.0000210165 New energy: -10089.8745302605 LBFGS step = 0.000021016 Function value and RMS = -10089.8745302605 0.0000356626 after 5501 LBFGS steps Proposed step size: 0.0000155147 New energy: -10089.8745302735 LBFGS step = 0.000015515 Function value and RMS = -10089.8745302735 0.0000397796 after 5502 LBFGS steps Proposed step size: 0.0000445337 New energy: -10089.8745302828 LBFGS step = 0.000044534 Function value and RMS = -10089.8745302828 0.0000480571 after 5503 LBFGS steps Proposed step size: 0.0002107879 New energy: -10089.8745302968 LBFGS step = 0.000210788 Function value and RMS = -10089.8745302968 0.0001170761 after 5504 LBFGS steps Proposed step size: 0.0000689020 New energy: -10089.8745303042 LBFGS step = 0.000068902 Function value and RMS = -10089.8745303042 0.0000415629 after 5505 LBFGS steps Proposed step size: 0.0000637487 New energy: -10089.8745302735 LBFGS step = 0.000063749 Function value and RMS = -10089.8745302735 0.0000360721 after 5506 LBFGS steps Proposed step size: 0.0001144811 New energy: -10089.8745302921 LBFGS step = 0.000114481 Function value and RMS = -10089.8745302921 0.0000459217 after 5507 LBFGS steps Proposed step size: 0.0001499344 New energy: -10089.8745302847 LBFGS step = 0.000149934 Function value and RMS = -10089.8745302847 0.0000695117 after 5508 LBFGS steps Proposed step size: 0.0001631296 New energy: -10089.8745303610 LBFGS step = 0.000163130 Function value and RMS = -10089.8745303610 0.0000497886 after 5509 LBFGS steps Proposed step size: 0.0000142105 New energy: -10089.8745302605 LBFGS step = 0.000014211 Function value and RMS = -10089.8745302605 0.0000348118 after 5510 LBFGS steps Proposed step size: 0.0000176514 New energy: -10089.8745303275 LBFGS step = 0.000017651 Function value and RMS = -10089.8745303275 0.0000484913 after 5511 LBFGS steps Proposed step size: 0.0000653585 New energy: -10089.8745302996 LBFGS step = 0.000065358 Function value and RMS = -10089.8745302996 0.0000630254 after 5512 LBFGS steps Proposed step size: 0.0000850930 New energy: -10089.8745303797 LBFGS step = 0.000085093 Function value and RMS = -10089.8745303797 0.0000469179 after 5513 LBFGS steps Proposed step size: 0.0002058422 New energy: -10089.8745303331 LBFGS step = 0.000205842 Function value and RMS = -10089.8745303331 0.0000578386 after 5514 LBFGS steps Proposed step size: 0.0000768743 New energy: -10089.8745304244 LBFGS step = 0.000076874 Function value and RMS = -10089.8745304244 0.0000501457 after 5515 LBFGS steps Proposed step size: 0.0000156758 New energy: -10089.8745303713 LBFGS step = 0.000015676 Function value and RMS = -10089.8745303713 0.0000434254 after 5516 LBFGS steps Proposed step size: 0.0000873026 New energy: -10089.8745303554 LBFGS step = 0.000087303 Function value and RMS = -10089.8745303554 0.0000726980 after 5517 LBFGS steps Proposed step size: 0.0000524274 New energy: -10089.8745303759 LBFGS step = 0.000052427 Function value and RMS = -10089.8745303759 0.0000571838 after 5518 LBFGS steps Proposed step size: 0.0000055939 New energy: -10089.8745304011 LBFGS step = 0.000005594 Function value and RMS = -10089.8745304011 0.0000381421 after 5519 LBFGS steps Proposed step size: 0.0000660818 New energy: -10089.8745303527 LBFGS step = 0.000066082 Function value and RMS = -10089.8745303527 0.0000272010 after 5520 LBFGS steps Proposed step size: 0.0000885676 New energy: -10089.8745304290 LBFGS step = 0.000088568 Function value and RMS = -10089.8745304290 0.0000421131 after 5521 LBFGS steps Proposed step size: 0.0001627174 New energy: -10089.8745303713 LBFGS step = 0.000162717 Function value and RMS = -10089.8745303713 0.0000738178 after 5522 LBFGS steps Proposed step size: 0.0000422876 New energy: -10089.8745304113 LBFGS step = 0.000042288 Function value and RMS = -10089.8745304113 0.0000350960 after 5523 LBFGS steps Proposed step size: 0.0000290978 New energy: -10089.8745304318 LBFGS step = 0.000029098 Function value and RMS = -10089.8745304318 0.0000339842 after 5524 LBFGS steps Proposed step size: 0.0000459279 New energy: -10089.8745304160 LBFGS step = 0.000045928 Function value and RMS = -10089.8745304160 0.0000421118 after 5525 LBFGS steps Proposed step size: 0.0001295217 New energy: -10089.8745304486 LBFGS step = 0.000129522 Function value and RMS = -10089.8745304486 0.0001108891 after 5526 LBFGS steps Proposed step size: 0.0000130685 New energy: -10089.8745304216 LBFGS step = 0.000013069 Function value and RMS = -10089.8745304216 0.0000390557 after 5527 LBFGS steps Proposed step size: 0.0000296411 New energy: -10089.8745304067 LBFGS step = 0.000029641 Function value and RMS = -10089.8745304067 0.0000280599 after 5528 LBFGS steps Proposed step size: 0.0000719398 New energy: -10089.8745304178 LBFGS step = 0.000071940 Function value and RMS = -10089.8745304178 0.0000375614 after 5529 LBFGS steps Proposed step size: 0.0000971927 New energy: -10089.8745304523 LBFGS step = 0.000097193 Function value and RMS = -10089.8745304523 0.0000410784 after 5530 LBFGS steps Proposed step size: 0.0002470766 New energy: -10089.8745304458 LBFGS step = 0.000247077 Function value and RMS = -10089.8745304458 0.0001489908 after 5531 LBFGS steps Proposed step size: 0.0000232732 New energy: -10089.8745304691 LBFGS step = 0.000023273 Function value and RMS = -10089.8745304691 0.0000372198 after 5532 LBFGS steps Proposed step size: 0.0000031025 New energy: -10089.8745304393 LBFGS step = 0.000003103 Function value and RMS = -10089.8745304393 0.0000251436 after 5533 LBFGS steps Proposed step size: 0.0000555210 New energy: -10089.8745304635 LBFGS step = 0.000055521 Function value and RMS = -10089.8745304635 0.0000334269 after 5534 LBFGS steps Proposed step size: 0.0000948042 New energy: -10089.8745304858 LBFGS step = 0.000094804 Function value and RMS = -10089.8745304858 0.0000513682 after 5535 LBFGS steps Proposed step size: 0.0001862584 New energy: -10089.8745304774 LBFGS step = 0.000186258 Function value and RMS = -10089.8745304774 0.0000452987 after 5536 LBFGS steps Proposed step size: 0.0000484501 New energy: -10089.8745305147 LBFGS step = 0.000048450 Function value and RMS = -10089.8745305147 0.0000346613 after 5537 LBFGS steps Proposed step size: 0.0000464962 New energy: -10089.8745305017 LBFGS step = 0.000046496 Function value and RMS = -10089.8745305017 0.0000371068 after 5538 LBFGS steps Proposed step size: 0.0000633181 New energy: -10089.8745304449 LBFGS step = 0.000063318 Function value and RMS = -10089.8745304449 0.0000461416 after 5539 LBFGS steps Proposed step size: 0.0001106475 New energy: -10089.8745305222 LBFGS step = 0.000110647 Function value and RMS = -10089.8745305222 0.0000386155 after 5540 LBFGS steps Proposed step size: 0.0000962917 New energy: -10089.8745305287 LBFGS step = 0.000096292 Function value and RMS = -10089.8745305287 0.0000407009 after 5541 LBFGS steps Proposed step size: 0.0000719767 New energy: -10089.8745304532 LBFGS step = 0.000071977 Function value and RMS = -10089.8745304532 0.0000380770 after 5542 LBFGS steps Proposed step size: 0.0000722570 New energy: -10089.8745305007 LBFGS step = 0.000072257 Function value and RMS = -10089.8745305007 0.0000393038 after 5543 LBFGS steps Proposed step size: 0.0000959760 New energy: -10089.8745304467 LBFGS step = 0.000095976 Function value and RMS = -10089.8745304467 0.0000395898 after 5544 LBFGS steps Proposed step size: 0.0001013623 New energy: -10089.8745305128 LBFGS step = 0.000101362 Function value and RMS = -10089.8745305128 0.0000473740 after 5545 LBFGS steps Proposed step size: 0.0000729709 New energy: -10089.8745305538 LBFGS step = 0.000072971 Function value and RMS = -10089.8745305538 0.0000365972 after 5546 LBFGS steps Proposed step size: 0.0000355464 New energy: -10089.8745305138 LBFGS step = 0.000035546 Function value and RMS = -10089.8745305138 0.0000328283 after 5547 LBFGS steps Proposed step size: 0.0001023732 New energy: -10089.8745306022 LBFGS step = 0.000102373 Function value and RMS = -10089.8745306022 0.0000621027 after 5548 LBFGS steps Proposed step size: 0.0000710232 New energy: -10089.8745305641 LBFGS step = 0.000071023 Function value and RMS = -10089.8745305641 0.0000377553 after 5549 LBFGS steps Proposed step size: 0.0000311019 New energy: -10089.8745305371 LBFGS step = 0.000031102 Function value and RMS = -10089.8745305371 0.0000327297 after 5550 LBFGS steps Proposed step size: 0.0001096532 New energy: -10089.8745305361 LBFGS step = 0.000109653 Function value and RMS = -10089.8745305361 0.0000507419 after 5551 LBFGS steps Proposed step size: 0.0001031503 New energy: -10089.8745305669 LBFGS step = 0.000103150 Function value and RMS = -10089.8745305669 0.0000528458 after 5552 LBFGS steps Proposed step size: 0.0000167767 New energy: -10089.8745305110 LBFGS step = 0.000016777 Function value and RMS = -10089.8745305110 0.0000347461 after 5553 LBFGS steps Proposed step size: 0.0000648883 New energy: -10089.8745305771 LBFGS step = 0.000064888 Function value and RMS = -10089.8745305771 0.0000317181 after 5554 LBFGS steps Proposed step size: 0.0000663464 New energy: -10089.8745305762 LBFGS step = 0.000066346 Function value and RMS = -10089.8745305762 0.0000438617 after 5555 LBFGS steps Proposed step size: 0.0000807813 New energy: -10089.8745306050 LBFGS step = 0.000080781 Function value and RMS = -10089.8745306050 0.0000368060 after 5556 LBFGS steps Proposed step size: 0.0001403102 New energy: -10089.8745306106 LBFGS step = 0.000140310 Function value and RMS = -10089.8745306106 0.0000859206 after 5557 LBFGS steps Proposed step size: 0.0000214496 New energy: -10089.8745305864 LBFGS step = 0.000021450 Function value and RMS = -10089.8745305864 0.0000337679 after 5558 LBFGS steps Proposed step size: 0.0000063319 New energy: -10089.8745305948 LBFGS step = 0.000006332 Function value and RMS = -10089.8745305948 0.0000279686 after 5559 LBFGS steps Proposed step size: 0.0000547896 New energy: -10089.8745305920 LBFGS step = 0.000054790 Function value and RMS = -10089.8745305920 0.0000375527 after 5560 LBFGS steps Proposed step size: 0.0000918307 New energy: -10089.8745306265 LBFGS step = 0.000091831 Function value and RMS = -10089.8745306265 0.0000640328 after 5561 LBFGS steps Proposed step size: 0.0000873205 New energy: -10089.8745306218 LBFGS step = 0.000087320 Function value and RMS = -10089.8745306218 0.0000372500 after 5562 LBFGS steps Proposed step size: 0.0000756124 New energy: -10089.8745306171 LBFGS step = 0.000075612 Function value and RMS = -10089.8745306171 0.0000290794 after 5563 LBFGS steps Proposed step size: 0.0000871902 New energy: -10089.8745306162 LBFGS step = 0.000087190 Function value and RMS = -10089.8745306162 0.0000452245 after 5564 LBFGS steps Proposed step size: 0.0000404170 New energy: -10089.8745306237 LBFGS step = 0.000040417 Function value and RMS = -10089.8745306237 0.0000394362 after 5565 LBFGS steps Proposed step size: 0.0000480035 New energy: -10089.8745305985 LBFGS step = 0.000048004 Function value and RMS = -10089.8745305985 0.0000351005 after 5566 LBFGS steps Proposed step size: 0.0000889268 New energy: -10089.8745306460 LBFGS step = 0.000088927 Function value and RMS = -10089.8745306460 0.0000753783 after 5567 LBFGS steps Proposed step size: 0.0000208021 New energy: -10089.8745306488 LBFGS step = 0.000020802 Function value and RMS = -10089.8745306488 0.0000322905 after 5568 LBFGS steps Proposed step size: 0.0000211351 New energy: -10089.8745306069 LBFGS step = 0.000021135 Function value and RMS = -10089.8745306069 0.0000283891 after 5569 LBFGS steps Proposed step size: 0.0000587679 New energy: -10089.8745307010 LBFGS step = 0.000058768 Function value and RMS = -10089.8745307010 0.0000329181 after 5570 LBFGS steps Proposed step size: 0.0000871601 New energy: -10089.8745306879 LBFGS step = 0.000087160 Function value and RMS = -10089.8745306879 0.0000621452 after 5571 LBFGS steps Proposed step size: 0.0000644314 New energy: -10089.8745306768 LBFGS step = 0.000064431 Function value and RMS = -10089.8745306768 0.0000320918 after 5572 LBFGS steps Proposed step size: 0.0000415356 New energy: -10089.8745306777 LBFGS step = 0.000041536 Function value and RMS = -10089.8745306777 0.0000260320 after 5573 LBFGS steps Proposed step size: 0.0000476519 New energy: -10089.8745306721 LBFGS step = 0.000047652 Function value and RMS = -10089.8745306721 0.0000342325 after 5574 LBFGS steps Proposed step size: 0.0000809162 New energy: -10089.8745306199 LBFGS step = 0.000080916 Function value and RMS = -10089.8745306199 0.0000607570 after 5575 LBFGS steps Proposed step size: 0.0000258062 New energy: -10089.8745306898 LBFGS step = 0.000025806 Function value and RMS = -10089.8745306898 0.0000321588 after 5576 LBFGS steps Proposed step size: 0.0000380505 New energy: -10089.8745307075 LBFGS step = 0.000038051 Function value and RMS = -10089.8745307075 0.0000272887 after 5577 LBFGS steps Proposed step size: 0.0000441186 New energy: -10089.8745306768 LBFGS step = 0.000044119 Function value and RMS = -10089.8745306768 0.0000312822 after 5578 LBFGS steps Proposed step size: 0.0000977254 New energy: -10089.8745306954 LBFGS step = 0.000097725 Function value and RMS = -10089.8745306954 0.0000584433 after 5579 LBFGS steps Proposed step size: 0.0000820875 New energy: -10089.8745307317 LBFGS step = 0.000082087 Function value and RMS = -10089.8745307317 0.0000307801 after 5580 LBFGS steps Proposed step size: 0.0000183317 New energy: -10089.8745306944 LBFGS step = 0.000018332 Function value and RMS = -10089.8745306944 0.0000243265 after 5581 LBFGS steps Proposed step size: 0.0000430552 New energy: -10089.8745306972 LBFGS step = 0.000043055 Function value and RMS = -10089.8745306972 0.0000371306 after 5582 LBFGS steps Proposed step size: 0.0000546852 New energy: -10089.8745307326 LBFGS step = 0.000054685 Function value and RMS = -10089.8745307326 0.0000449414 after 5583 LBFGS steps Proposed step size: 0.0000299355 New energy: -10089.8745306879 LBFGS step = 0.000029936 Function value and RMS = -10089.8745306879 0.0000325486 after 5584 LBFGS steps Proposed step size: 0.0000849157 New energy: -10089.8745306823 LBFGS step = 0.000084916 Function value and RMS = -10089.8745306823 0.0000340144 after 5585 LBFGS steps Proposed step size: 0.0000484005 New energy: -10089.8745307280 LBFGS step = 0.000048400 Function value and RMS = -10089.8745307280 0.0000441530 after 5586 LBFGS steps Proposed step size: 0.0000130757 New energy: -10089.8745306889 LBFGS step = 0.000013076 Function value and RMS = -10089.8745306889 0.0000311790 after 5587 LBFGS steps Proposed step size: 0.0000588045 New energy: -10089.8745306805 LBFGS step = 0.000058804 Function value and RMS = -10089.8745306805 0.0000256775 after 5588 LBFGS steps Proposed step size: 0.0000309460 New energy: -10089.8745306823 LBFGS step = 0.000030946 Function value and RMS = -10089.8745306823 0.0000301832 after 5589 LBFGS steps Proposed step size: 0.0000870794 New energy: -10089.8745307541 LBFGS step = 0.000087079 Function value and RMS = -10089.8745307541 0.0000292487 after 5590 LBFGS steps Proposed step size: 0.0000574469 New energy: -10089.8745307345 LBFGS step = 0.000057447 Function value and RMS = -10089.8745307345 0.0000672607 after 5591 LBFGS steps Proposed step size: 0.0000026960 New energy: -10089.8745307578 LBFGS step = 0.000002696 Function value and RMS = -10089.8745307578 0.0000312977 after 5592 LBFGS steps Proposed step size: 0.0000134576 New energy: -10089.8745307000 LBFGS step = 0.000013458 Function value and RMS = -10089.8745307000 0.0000216183 after 5593 LBFGS steps Proposed step size: 0.0000304793 New energy: -10089.8745307280 LBFGS step = 0.000030479 Function value and RMS = -10089.8745307280 0.0000266042 after 5594 LBFGS steps Proposed step size: 0.0000619427 New energy: -10089.8745306991 LBFGS step = 0.000061943 Function value and RMS = -10089.8745306991 0.0000350443 after 5595 LBFGS steps Proposed step size: 0.0001479323 New energy: -10089.8745307038 LBFGS step = 0.000147932 Function value and RMS = -10089.8745307038 0.0001079494 after 5596 LBFGS steps Proposed step size: 0.0000348087 New energy: -10089.8745307242 LBFGS step = 0.000034809 Function value and RMS = -10089.8745307242 0.0000230850 after 5597 LBFGS steps Proposed step size: 0.0000013309 New energy: -10089.8745307466 LBFGS step = 0.000001331 Function value and RMS = -10089.8745307466 0.0000192998 after 5598 LBFGS steps Proposed step size: 0.0000259104 New energy: -10089.8745307541 LBFGS step = 0.000025910 Function value and RMS = -10089.8745307541 0.0000250752 after 5599 LBFGS steps Proposed step size: 0.0000455913 New energy: -10089.8745307075 LBFGS step = 0.000045591 Function value and RMS = -10089.8745307075 0.0000396344 after 5600 LBFGS steps Proposed step size: 0.0000774828 New energy: -10089.8745307988 LBFGS step = 0.000077483 Function value and RMS = -10089.8745307988 0.0000346841 after 5601 LBFGS steps Proposed step size: 0.0000233104 New energy: -10089.8745307736 LBFGS step = 0.000023310 Function value and RMS = -10089.8745307736 0.0000229502 after 5602 LBFGS steps Proposed step size: 0.0000370914 New energy: -10089.8745307857 LBFGS step = 0.000037091 Function value and RMS = -10089.8745307857 0.0000293504 after 5603 LBFGS steps Proposed step size: 0.0000329189 New energy: -10089.8745307205 LBFGS step = 0.000032919 Function value and RMS = -10089.8745307205 0.0000369473 after 5604 LBFGS steps Proposed step size: 0.0000471161 New energy: -10089.8745308248 LBFGS step = 0.000047116 Function value and RMS = -10089.8745308248 0.0000278130 after 5605 LBFGS steps Proposed step size: 0.0000659017 New energy: -10089.8745307438 LBFGS step = 0.000065902 Function value and RMS = -10089.8745307438 0.0000542486 after 5606 LBFGS steps Proposed step size: 0.0000276825 New energy: -10089.8745307233 LBFGS step = 0.000027682 Function value and RMS = -10089.8745307233 0.0000268012 after 5607 LBFGS steps Proposed step size: 0.0000129320 New energy: -10089.8745307717 LBFGS step = 0.000012932 Function value and RMS = -10089.8745307717 0.0000257939 after 5608 LBFGS steps Proposed step size: 0.0000423045 New energy: -10089.8745307252 LBFGS step = 0.000042305 Function value and RMS = -10089.8745307252 0.0000314652 after 5609 LBFGS steps Proposed step size: 0.0000773929 New energy: -10089.8745307354 LBFGS step = 0.000077393 Function value and RMS = -10089.8745307354 0.0000802737 after 5610 LBFGS steps Proposed step size: 0.0000026178 New energy: -10089.8745308230 LBFGS step = 0.000002618 Function value and RMS = -10089.8745308230 0.0000276636 after 5611 LBFGS steps Proposed step size: 0.0000145576 New energy: -10089.8745308332 LBFGS step = 0.000014558 Function value and RMS = -10089.8745308332 0.0000202938 after 5612 LBFGS steps Proposed step size: 0.0000406540 New energy: -10089.8745307550 LBFGS step = 0.000040654 Function value and RMS = -10089.8745307550 0.0000272719 after 5613 LBFGS steps Proposed step size: 0.0000464182 New energy: -10089.8745307820 LBFGS step = 0.000046418 Function value and RMS = -10089.8745307820 0.0000287057 after 5614 LBFGS steps Proposed step size: 0.0001200410 New energy: -10089.8745306944 LBFGS step = 0.000120041 Function value and RMS = -10089.8745306944 0.0001261208 after 5615 LBFGS steps Proposed step size: 0.0000277461 New energy: -10089.8745308137 LBFGS step = 0.000027746 Function value and RMS = -10089.8745308137 0.0000247130 after 5616 LBFGS steps Proposed step size: 0.0000017829 New energy: -10089.8745307745 LBFGS step = 0.000001783 Function value and RMS = -10089.8745307745 0.0000193233 after 5617 LBFGS steps Proposed step size: 0.0000270191 New energy: -10089.8745307289 LBFGS step = 0.000027019 Function value and RMS = -10089.8745307289 0.0000271251 after 5618 LBFGS steps Proposed step size: 0.0000475697 New energy: -10089.8745307988 LBFGS step = 0.000047570 Function value and RMS = -10089.8745307988 0.0000326858 after 5619 LBFGS steps Proposed step size: 0.0001437117 New energy: -10089.8745308481 LBFGS step = 0.000143712 Function value and RMS = -10089.8745308481 0.0001080814 after 5620 LBFGS steps Proposed step size: 0.0000271287 New energy: -10089.8745307755 LBFGS step = 0.000027129 Function value and RMS = -10089.8745307755 0.0000224205 after 5621 LBFGS steps Proposed step size: 0.0000030162 New energy: -10089.8745307541 LBFGS step = 0.000003016 Function value and RMS = -10089.8745307541 0.0000194775 after 5622 LBFGS steps Proposed step size: 0.0000310802 New energy: -10089.8745307643 LBFGS step = 0.000031080 Function value and RMS = -10089.8745307643 0.0000266348 after 5623 LBFGS steps Proposed step size: 0.0000513372 New energy: -10089.8745308286 LBFGS step = 0.000051337 Function value and RMS = -10089.8745308286 0.0000564613 after 5624 LBFGS steps Proposed step size: 0.0000429712 New energy: -10089.8745308314 LBFGS step = 0.000042971 Function value and RMS = -10089.8745308314 0.0000297678 after 5625 LBFGS steps Proposed step size: 0.0000391211 New energy: -10089.8745308211 LBFGS step = 0.000039121 Function value and RMS = -10089.8745308211 0.0000229097 after 5626 LBFGS steps Proposed step size: 0.0000389940 New energy: -10089.8745308761 LBFGS step = 0.000038994 Function value and RMS = -10089.8745308761 0.0000286080 after 5627 LBFGS steps Proposed step size: 0.0000665445 New energy: -10089.8745308286 LBFGS step = 0.000066544 Function value and RMS = -10089.8745308286 0.0000551049 after 5628 LBFGS steps Proposed step size: 0.0000183835 New energy: -10089.8745308621 LBFGS step = 0.000018384 Function value and RMS = -10089.8745308621 0.0000279347 after 5629 LBFGS steps Proposed step size: 0.0000156050 New energy: -10089.8745308369 LBFGS step = 0.000015605 Function value and RMS = -10089.8745308369 0.0000239608 after 5630 LBFGS steps Proposed step size: 0.0000264136 New energy: -10089.8745308742 LBFGS step = 0.000026414 Function value and RMS = -10089.8745308742 0.0000289960 after 5631 LBFGS steps Proposed step size: 0.0000595204 New energy: -10089.8745308071 LBFGS step = 0.000059520 Function value and RMS = -10089.8745308071 0.0000490145 after 5632 LBFGS steps Proposed step size: 0.0000620864 New energy: -10089.8745308099 LBFGS step = 0.000062086 Function value and RMS = -10089.8745308099 0.0000303208 after 5633 LBFGS steps Proposed step size: 0.0000254419 New energy: -10089.8745308369 LBFGS step = 0.000025442 Function value and RMS = -10089.8745308369 0.0000226325 after 5634 LBFGS steps Proposed step size: 0.0000446139 New energy: -10089.8745307978 LBFGS step = 0.000044614 Function value and RMS = -10089.8745307978 0.0000353446 after 5635 LBFGS steps Proposed step size: 0.0000375194 New energy: -10089.8745308034 LBFGS step = 0.000037519 Function value and RMS = -10089.8745308034 0.0000401360 after 5636 LBFGS steps Proposed step size: 0.0000166028 New energy: -10089.8745308500 LBFGS step = 0.000016603 Function value and RMS = -10089.8745308500 0.0000290754 after 5637 LBFGS steps Proposed step size: 0.0000558726 New energy: -10089.8745308295 LBFGS step = 0.000055873 Function value and RMS = -10089.8745308295 0.0000293857 after 5638 LBFGS steps Proposed step size: 0.0000321709 New energy: -10089.8745308444 LBFGS step = 0.000032171 Function value and RMS = -10089.8745308444 0.0000411194 after 5639 LBFGS steps Proposed step size: 0.0000130768 New energy: -10089.8745308369 LBFGS step = 0.000013077 Function value and RMS = -10089.8745308369 0.0000304410 after 5640 LBFGS steps Proposed step size: 0.0000649517 New energy: -10089.8745308714 LBFGS step = 0.000064952 Function value and RMS = -10089.8745308714 0.0000229446 after 5641 LBFGS steps Proposed step size: 0.0000262319 New energy: -10089.8745307922 LBFGS step = 0.000026232 Function value and RMS = -10089.8745307922 0.0000317882 after 5642 LBFGS steps Proposed step size: 0.0000347328 New energy: -10089.8745308230 LBFGS step = 0.000034733 Function value and RMS = -10089.8745308230 0.0000281170 after 5643 LBFGS steps Proposed step size: 0.0000839090 New energy: -10089.8745308500 LBFGS step = 0.000083909 Function value and RMS = -10089.8745308500 0.0000545779 after 5644 LBFGS steps Proposed step size: 0.0000657132 New energy: -10089.8745308826 LBFGS step = 0.000065713 Function value and RMS = -10089.8745308826 0.0000306748 after 5645 LBFGS steps Proposed step size: 0.0000151260 New energy: -10089.8745308425 LBFGS step = 0.000015126 Function value and RMS = -10089.8745308425 0.0000202386 after 5646 LBFGS steps Proposed step size: 0.0000044549 New energy: -10089.8745308835 LBFGS step = 0.000004455 Function value and RMS = -10089.8745308835 0.0000221481 after 5647 LBFGS steps Proposed step size: 0.0000452284 New energy: -10089.8745308705 LBFGS step = 0.000045228 Function value and RMS = -10089.8745308705 0.0000533047 after 5648 LBFGS steps Proposed step size: 0.0000219219 New energy: -10089.8745308882 LBFGS step = 0.000021922 Function value and RMS = -10089.8745308882 0.0000255219 after 5649 LBFGS steps Proposed step size: 0.0000487707 New energy: -10089.8745309049 LBFGS step = 0.000048771 Function value and RMS = -10089.8745309049 0.0000200233 after 5650 LBFGS steps Proposed step size: 0.0000360885 New energy: -10089.8745308639 LBFGS step = 0.000036088 Function value and RMS = -10089.8745308639 0.0000226357 after 5651 LBFGS steps Proposed step size: 0.0000664551 New energy: -10089.8745308565 LBFGS step = 0.000066455 Function value and RMS = -10089.8745308565 0.0000437292 after 5652 LBFGS steps Proposed step size: 0.0000657198 New energy: -10089.8745308397 LBFGS step = 0.000065720 Function value and RMS = -10089.8745308397 0.0000291936 after 5653 LBFGS steps Proposed step size: 0.0000181587 New energy: -10089.8745308761 LBFGS step = 0.000018159 Function value and RMS = -10089.8745308761 0.0000179336 after 5654 LBFGS steps Proposed step size: 0.0000167552 New energy: -10089.8745309133 LBFGS step = 0.000016755 Function value and RMS = -10089.8745309133 0.0000219565 after 5655 LBFGS steps Proposed step size: 0.0000186668 New energy: -10089.8745308714 LBFGS step = 0.000018667 Function value and RMS = -10089.8745308714 0.0000396231 after 5656 LBFGS steps Proposed step size: 0.0000303019 New energy: -10089.8745307997 LBFGS step = 0.000030302 Function value and RMS = -10089.8745307997 0.0000283001 after 5657 LBFGS steps Proposed step size: 0.0000857827 New energy: -10089.8745308779 LBFGS step = 0.000085783 Function value and RMS = -10089.8745308779 0.0000228206 after 5658 LBFGS steps Proposed step size: 0.0000638198 New energy: -10089.8745309226 LBFGS step = 0.000063820 Function value and RMS = -10089.8745309226 0.0000404154 after 5659 LBFGS steps Proposed step size: 0.0000136403 New energy: -10089.8745308630 LBFGS step = 0.000013640 Function value and RMS = -10089.8745308630 0.0000252684 after 5660 LBFGS steps Proposed step size: 0.0000225870 New energy: -10089.8745308844 LBFGS step = 0.000022587 Function value and RMS = -10089.8745308844 0.0000224850 after 5661 LBFGS steps Proposed step size: 0.0000190992 New energy: -10089.8745309599 LBFGS step = 0.000019099 Function value and RMS = -10089.8745309599 0.0000251611 after 5662 LBFGS steps Proposed step size: 0.0000532076 New energy: -10089.8745309254 LBFGS step = 0.000053208 Function value and RMS = -10089.8745309254 0.0000650220 after 5663 LBFGS steps Proposed step size: 0.0000188965 New energy: -10089.8745309263 LBFGS step = 0.000018897 Function value and RMS = -10089.8745309263 0.0000235238 after 5664 LBFGS steps Proposed step size: 0.0000179574 New energy: -10089.8745308956 LBFGS step = 0.000017957 Function value and RMS = -10089.8745308956 0.0000190910 after 5665 LBFGS steps Proposed step size: 0.0000376676 New energy: -10089.8745309785 LBFGS step = 0.000037668 Function value and RMS = -10089.8745309785 0.0000238214 after 5666 LBFGS steps Proposed step size: 0.0000457196 New energy: -10089.8745309077 LBFGS step = 0.000045720 Function value and RMS = -10089.8745309077 0.0000296253 after 5667 LBFGS steps Proposed step size: 0.0001038073 New energy: -10089.8745308723 LBFGS step = 0.000103807 Function value and RMS = -10089.8745308723 0.0000619760 after 5668 LBFGS steps Proposed step size: 0.0000233604 New energy: -10089.8745309599 LBFGS step = 0.000023360 Function value and RMS = -10089.8745309599 0.0000181559 after 5669 LBFGS steps Proposed step size: 0.0000068295 New energy: -10089.8745308444 LBFGS step = 0.000006829 Function value and RMS = -10089.8745308444 0.0000178959 after 5670 LBFGS steps Proposed step size: 0.0000138544 New energy: -10089.8745309012 LBFGS step = 0.000013854 Function value and RMS = -10089.8745309012 0.0000240749 after 5671 LBFGS steps Proposed step size: 0.0000529834 New energy: -10089.8745309422 LBFGS step = 0.000052983 Function value and RMS = -10089.8745309422 0.0000608289 after 5672 LBFGS steps Proposed step size: 0.0000294363 New energy: -10089.8745309245 LBFGS step = 0.000029436 Function value and RMS = -10089.8745309245 0.0000247046 after 5673 LBFGS steps Proposed step size: 0.0000353573 New energy: -10089.8745309217 LBFGS step = 0.000035357 Function value and RMS = -10089.8745309217 0.0000188814 after 5674 LBFGS steps Proposed step size: 0.0000450638 New energy: -10089.8745309655 LBFGS step = 0.000045064 Function value and RMS = -10089.8745309655 0.0000228226 after 5675 LBFGS steps Proposed step size: 0.0000536713 New energy: -10089.8745308910 LBFGS step = 0.000053671 Function value and RMS = -10089.8745308910 0.0000288645 after 5676 LBFGS steps Proposed step size: 0.0001065365 New energy: -10089.8745309329 LBFGS step = 0.000106536 Function value and RMS = -10089.8745309329 0.0000683557 after 5677 LBFGS steps Proposed step size: 0.0000300911 New energy: -10089.8745309729 LBFGS step = 0.000030091 Function value and RMS = -10089.8745309729 0.0000198729 after 5678 LBFGS steps Proposed step size: 0.0000143766 New energy: -10089.8745309087 LBFGS step = 0.000014377 Function value and RMS = -10089.8745309087 0.0000175738 after 5679 LBFGS steps Proposed step size: 0.0000051185 New energy: -10089.8745309319 LBFGS step = 0.000005119 Function value and RMS = -10089.8745309319 0.0000227689 after 5680 LBFGS steps Proposed step size: 0.0000370593 New energy: -10089.8745309543 LBFGS step = 0.000037059 Function value and RMS = -10089.8745309543 0.0000372619 after 5681 LBFGS steps Proposed step size: 0.0000683711 New energy: -10089.8745309617 LBFGS step = 0.000068371 Function value and RMS = -10089.8745309617 0.0000282752 after 5682 LBFGS steps Proposed step size: 0.0000398646 New energy: -10089.8745309468 LBFGS step = 0.000039865 Function value and RMS = -10089.8745309468 0.0000196231 after 5683 LBFGS steps Proposed step size: 0.0000689046 New energy: -10089.8745308649 LBFGS step = 0.000068905 Function value and RMS = -10089.8745308649 0.0000286794 after 5684 LBFGS steps Proposed step size: 0.0000296137 New energy: -10089.8745309711 LBFGS step = 0.000029614 Function value and RMS = -10089.8745309711 0.0000334533 after 5685 LBFGS steps Proposed step size: 0.0000102477 New energy: -10089.8745309813 LBFGS step = 0.000010248 Function value and RMS = -10089.8745309813 0.0000261492 after 5686 LBFGS steps Proposed step size: 0.0000277117 New energy: -10089.8745309440 LBFGS step = 0.000027712 Function value and RMS = -10089.8745309440 0.0000372223 after 5687 LBFGS steps Proposed step size: 0.0000192079 New energy: -10089.8745309608 LBFGS step = 0.000019208 Function value and RMS = -10089.8745309608 0.0000313975 after 5688 LBFGS steps Proposed step size: 0.0000094435 New energy: -10089.8745310958 LBFGS step = 0.000009444 Function value and RMS = -10089.8745310958 0.0000234632 after 5689 LBFGS steps Proposed step size: 0.0000717474 New energy: -10089.8745309617 LBFGS step = 0.000071747 Function value and RMS = -10089.8745309617 0.0000212092 after 5690 LBFGS steps Proposed step size: 0.0000373819 New energy: -10089.8745309561 LBFGS step = 0.000037382 Function value and RMS = -10089.8745309561 0.0000342927 after 5691 LBFGS steps Proposed step size: 0.0000245154 New energy: -10089.8745309776 LBFGS step = 0.000024515 Function value and RMS = -10089.8745309776 0.0000256158 after 5692 LBFGS steps Proposed step size: 0.0000560873 New energy: -10089.8745309338 LBFGS step = 0.000056087 Function value and RMS = -10089.8745309338 0.0000214128 after 5693 LBFGS steps Proposed step size: 0.0000309186 New energy: -10089.8745310176 LBFGS step = 0.000030919 Function value and RMS = -10089.8745310176 0.0000398712 after 5694 LBFGS steps Proposed step size: 0.0000032150 New energy: -10089.8745310791 LBFGS step = 0.000003215 Function value and RMS = -10089.8745310791 0.0000243642 after 5695 LBFGS steps Proposed step size: 0.0000183994 New energy: -10089.8745309142 LBFGS step = 0.000018399 Function value and RMS = -10089.8745309142 0.0000195975 after 5696 LBFGS steps Proposed step size: 0.0000322977 New energy: -10089.8745309981 LBFGS step = 0.000032298 Function value and RMS = -10089.8745309981 0.0000221946 after 5697 LBFGS steps Proposed step size: 0.0000583182 New energy: -10089.8745309124 LBFGS step = 0.000058318 Function value and RMS = -10089.8745309124 0.0000369215 after 5698 LBFGS steps Proposed step size: 0.0000956226 New energy: -10089.8745309422 LBFGS step = 0.000095623 Function value and RMS = -10089.8745309422 0.0000296869 after 5699 LBFGS steps Proposed step size: 0.0000028025 New energy: -10089.8745309664 LBFGS step = 0.000002803 Function value and RMS = -10089.8745309664 0.0000174556 after 5700 LBFGS steps Proposed step size: 0.0000059378 New energy: -10089.8745309310 LBFGS step = 0.000005938 Function value and RMS = -10089.8745309310 0.0000217815 after 5701 LBFGS steps Proposed step size: 0.0000287336 New energy: -10089.8745309636 LBFGS step = 0.000028734 Function value and RMS = -10089.8745309636 0.0000349087 after 5702 LBFGS steps Proposed step size: 0.0000397738 New energy: -10089.8745310176 LBFGS step = 0.000039774 Function value and RMS = -10089.8745310176 0.0000243666 after 5703 LBFGS steps Proposed step size: 0.0000606521 New energy: -10089.8745309496 LBFGS step = 0.000060652 Function value and RMS = -10089.8745309496 0.0000243384 after 5704 LBFGS steps Proposed step size: 0.0000740147 New energy: -10089.8745309552 LBFGS step = 0.000074015 Function value and RMS = -10089.8745309552 0.0000385531 after 5705 LBFGS steps Proposed step size: 0.0000023089 New energy: -10089.8745309962 LBFGS step = 0.000002309 Function value and RMS = -10089.8745309962 0.0000226721 after 5706 LBFGS steps Proposed step size: 0.0000124287 New energy: -10089.8745310158 LBFGS step = 0.000012429 Function value and RMS = -10089.8745310158 0.0000212528 after 5707 LBFGS steps Proposed step size: 0.0000253969 New energy: -10089.8745310381 LBFGS step = 0.000025397 Function value and RMS = -10089.8745310381 0.0000248682 after 5708 LBFGS steps Proposed step size: 0.0000584101 New energy: -10089.8745310539 LBFGS step = 0.000058410 Function value and RMS = -10089.8745310539 0.0000603991 after 5709 LBFGS steps Proposed step size: 0.0000212346 New energy: -10089.8745309804 LBFGS step = 0.000021235 Function value and RMS = -10089.8745309804 0.0000224829 after 5710 LBFGS steps Proposed step size: 0.0000158958 New energy: -10089.8745310102 LBFGS step = 0.000015896 Function value and RMS = -10089.8745310102 0.0000181778 after 5711 LBFGS steps Proposed step size: 0.0000299611 New energy: -10089.8745309627 LBFGS step = 0.000029961 Function value and RMS = -10089.8745309627 0.0000229249 after 5712 LBFGS steps Proposed step size: 0.0000389680 New energy: -10089.8745309683 LBFGS step = 0.000038968 Function value and RMS = -10089.8745309683 0.0000243716 after 5713 LBFGS steps Proposed step size: 0.0000929512 New energy: -10089.8745310176 LBFGS step = 0.000092951 Function value and RMS = -10089.8745310176 0.0001095091 after 5714 LBFGS steps Proposed step size: 0.0000222194 New energy: -10089.8745310204 LBFGS step = 0.000022219 Function value and RMS = -10089.8745310204 0.0000194524 after 5715 LBFGS steps Proposed step size: 0.0000011323 New energy: -10089.8745310558 LBFGS step = 0.000001132 Function value and RMS = -10089.8745310558 0.0000154356 after 5716 LBFGS steps Proposed step size: 0.0000221096 New energy: -10089.8745310251 LBFGS step = 0.000022110 Function value and RMS = -10089.8745310251 0.0000201698 after 5717 LBFGS steps Proposed step size: 0.0000385716 New energy: -10089.8745309478 LBFGS step = 0.000038572 Function value and RMS = -10089.8745309478 0.0000264660 after 5718 LBFGS steps Proposed step size: 0.0000956931 New energy: -10089.8745310614 LBFGS step = 0.000095693 Function value and RMS = -10089.8745310614 0.0000548071 after 5719 LBFGS steps Proposed step size: 0.0000019476 New energy: -10089.8745309971 LBFGS step = 0.000001948 Function value and RMS = -10089.8745309971 0.0000185552 after 5720 LBFGS steps Proposed step size: 0.0000059153 New energy: -10089.8745310036 LBFGS step = 0.000005915 Function value and RMS = -10089.8745310036 0.0000185440 after 5721 LBFGS steps Proposed step size: 0.0000272342 New energy: -10089.8745310688 LBFGS step = 0.000027234 Function value and RMS = -10089.8745310688 0.0000247413 after 5722 LBFGS steps Proposed step size: 0.0000598187 New energy: -10089.8745309738 LBFGS step = 0.000059819 Function value and RMS = -10089.8745309738 0.0000593130 after 5723 LBFGS steps Proposed step size: 0.0000228871 New energy: -10089.8745310102 LBFGS step = 0.000022887 Function value and RMS = -10089.8745310102 0.0000235982 after 5724 LBFGS steps Proposed step size: 0.0000223645 New energy: -10089.8745310912 LBFGS step = 0.000022364 Function value and RMS = -10089.8745310912 0.0000175251 after 5725 LBFGS steps Proposed step size: 0.0000309950 New energy: -10089.8745310735 LBFGS step = 0.000030995 Function value and RMS = -10089.8745310735 0.0000222760 after 5726 LBFGS steps Proposed step size: 0.0000476869 New energy: -10089.8745310633 LBFGS step = 0.000047687 Function value and RMS = -10089.8745310633 0.0000256637 after 5727 LBFGS steps Proposed step size: 0.0000953433 New energy: -10089.8745309627 LBFGS step = 0.000095343 Function value and RMS = -10089.8745309627 0.0000898708 after 5728 LBFGS steps Proposed step size: 0.0000140420 New energy: -10089.8745310493 LBFGS step = 0.000014042 Function value and RMS = -10089.8745310493 0.0000200394 after 5729 LBFGS steps Proposed step size: 0.0000022790 New energy: -10089.8745310046 LBFGS step = 0.000002279 Function value and RMS = -10089.8745310046 0.0000150062 after 5730 LBFGS steps Proposed step size: 0.0000158439 New energy: -10089.8745310083 LBFGS step = 0.000015844 Function value and RMS = -10089.8745310083 0.0000207366 after 5731 LBFGS steps Proposed step size: 0.0000335850 New energy: -10089.8745310437 LBFGS step = 0.000033585 Function value and RMS = -10089.8745310437 0.0000250499 after 5732 LBFGS steps Proposed step size: 0.0001040231 New energy: -10089.8745310185 LBFGS step = 0.000104023 Function value and RMS = -10089.8745310185 0.0000884848 after 5733 LBFGS steps Proposed step size: 0.0000030934 New energy: -10089.8745309860 LBFGS step = 0.000003093 Function value and RMS = -10089.8745309860 0.0000213595 after 5734 LBFGS steps Proposed step size: 0.0000097614 New energy: -10089.8745310511 LBFGS step = 0.000009761 Function value and RMS = -10089.8745310511 0.0000159386 after 5735 LBFGS steps Proposed step size: 0.0000367779 New energy: -10089.8745310893 LBFGS step = 0.000036778 Function value and RMS = -10089.8745310893 0.0000219083 after 5736 LBFGS steps Proposed step size: 0.0000433552 New energy: -10089.8745310390 LBFGS step = 0.000043355 Function value and RMS = -10089.8745310390 0.0000261440 after 5737 LBFGS steps Proposed step size: 0.0001194879 New energy: -10089.8745310213 LBFGS step = 0.000119488 Function value and RMS = -10089.8745310213 0.0000786176 after 5738 LBFGS steps Proposed step size: 0.0000234369 New energy: -10089.8745310819 LBFGS step = 0.000023437 Function value and RMS = -10089.8745310819 0.0000193566 after 5739 LBFGS steps Proposed step size: 0.0000042972 New energy: -10089.8745310605 LBFGS step = 0.000004297 Function value and RMS = -10089.8745310605 0.0000161691 after 5740 LBFGS steps Proposed step size: 0.0000173565 New energy: -10089.8745310642 LBFGS step = 0.000017356 Function value and RMS = -10089.8745310642 0.0000218971 after 5741 LBFGS steps Proposed step size: 0.0000409884 New energy: -10089.8745310009 LBFGS step = 0.000040988 Function value and RMS = -10089.8745310009 0.0000311507 after 5742 LBFGS steps Proposed step size: 0.0000856093 New energy: -10089.8745310465 LBFGS step = 0.000085609 Function value and RMS = -10089.8745310465 0.0000307745 after 5743 LBFGS steps Proposed step size: 0.0000283178 New energy: -10089.8745310120 LBFGS step = 0.000028318 Function value and RMS = -10089.8745310120 0.0000188411 after 5744 LBFGS steps Proposed step size: 0.0000376827 New energy: -10089.8745310633 LBFGS step = 0.000037683 Function value and RMS = -10089.8745310633 0.0000238546 after 5745 LBFGS steps Proposed step size: 0.0000335150 New energy: -10089.8745310819 LBFGS step = 0.000033515 Function value and RMS = -10089.8745310819 0.0000298741 after 5746 LBFGS steps Proposed step size: 0.0000528677 New energy: -10089.8745310120 LBFGS step = 0.000052868 Function value and RMS = -10089.8745310120 0.0000232113 after 5747 LBFGS steps Proposed step size: 0.0000499660 New energy: -10089.8745310726 LBFGS step = 0.000049966 Function value and RMS = -10089.8745310726 0.0000371165 after 5748 LBFGS steps Proposed step size: 0.0000361277 New energy: -10089.8745310903 LBFGS step = 0.000036128 Function value and RMS = -10089.8745310903 0.0000226898 after 5749 LBFGS steps Proposed step size: 0.0000123682 New energy: -10089.8745311378 LBFGS step = 0.000012368 Function value and RMS = -10089.8745311378 0.0000214850 after 5750 LBFGS steps Proposed step size: 0.0000410663 New energy: -10089.8745310484 LBFGS step = 0.000041066 Function value and RMS = -10089.8745310484 0.0000344911 after 5751 LBFGS steps Proposed step size: 0.0000581533 New energy: -10089.8745310316 LBFGS step = 0.000058153 Function value and RMS = -10089.8745310316 0.0000300875 after 5752 LBFGS steps Proposed step size: 0.0000163934 New energy: -10089.8745310446 LBFGS step = 0.000016393 Function value and RMS = -10089.8745310446 0.0000207048 after 5753 LBFGS steps Proposed step size: 0.0000489402 New energy: -10089.8745310372 LBFGS step = 0.000048940 Function value and RMS = -10089.8745310372 0.0000225879 after 5754 LBFGS steps Proposed step size: 0.0000445674 New energy: -10089.8745310316 LBFGS step = 0.000044567 Function value and RMS = -10089.8745310316 0.0000366274 after 5755 LBFGS steps Proposed step size: 0.0000213985 New energy: -10089.8745310716 LBFGS step = 0.000021399 Function value and RMS = -10089.8745310716 0.0000254486 after 5756 LBFGS steps Proposed step size: 0.0000455558 New energy: -10089.8745311145 LBFGS step = 0.000045556 Function value and RMS = -10089.8745311145 0.0000206086 after 5757 LBFGS steps Proposed step size: 0.0000339791 New energy: -10089.8745311266 LBFGS step = 0.000033979 Function value and RMS = -10089.8745311266 0.0000319628 after 5758 LBFGS steps Proposed step size: 0.0000291734 New energy: -10089.8745310782 LBFGS step = 0.000029173 Function value and RMS = -10089.8745310782 0.0000252427 after 5759 LBFGS steps Proposed step size: 0.0000607708 New energy: -10089.8745311005 LBFGS step = 0.000060771 Function value and RMS = -10089.8745311005 0.0000304210 after 5760 LBFGS steps Proposed step size: 0.0000474327 New energy: -10089.8745310176 LBFGS step = 0.000047433 Function value and RMS = -10089.8745310176 0.0000330815 after 5761 LBFGS steps Proposed step size: 0.0000026964 New energy: -10089.8745311117 LBFGS step = 0.000002696 Function value and RMS = -10089.8745311117 0.0000207805 after 5762 LBFGS steps Proposed step size: 0.0000160193 New energy: -10089.8745310390 LBFGS step = 0.000016019 Function value and RMS = -10089.8745310390 0.0000187947 after 5763 LBFGS steps Proposed step size: 0.0000311198 New energy: -10089.8745311452 LBFGS step = 0.000031120 Function value and RMS = -10089.8745311452 0.0000224657 after 5764 LBFGS steps Proposed step size: 0.0000868611 New energy: -10089.8745310893 LBFGS step = 0.000086861 Function value and RMS = -10089.8745310893 0.0000618989 after 5765 LBFGS steps Proposed step size: 0.0000187068 New energy: -10089.8745310344 LBFGS step = 0.000018707 Function value and RMS = -10089.8745310344 0.0000195816 after 5766 LBFGS steps Proposed step size: 0.0000116160 New energy: -10089.8745311182 LBFGS step = 0.000011616 Function value and RMS = -10089.8745311182 0.0000165159 after 5767 LBFGS steps Proposed step size: 0.0000335557 New energy: -10089.8745311182 LBFGS step = 0.000033556 Function value and RMS = -10089.8745311182 0.0000208498 after 5768 LBFGS steps Proposed step size: 0.0000489702 New energy: -10089.8745311340 LBFGS step = 0.000048970 Function value and RMS = -10089.8745311340 0.0000373649 after 5769 LBFGS steps Proposed step size: 0.0000481456 New energy: -10089.8745311573 LBFGS step = 0.000048146 Function value and RMS = -10089.8745311573 0.0000209704 after 5770 LBFGS steps Proposed step size: 0.0000278314 New energy: -10089.8745310372 LBFGS step = 0.000027831 Function value and RMS = -10089.8745310372 0.0000171075 after 5771 LBFGS steps Proposed step size: 0.0000443478 New energy: -10089.8745310288 LBFGS step = 0.000044348 Function value and RMS = -10089.8745310288 0.0000293527 after 5772 LBFGS steps Proposed step size: 0.0000372180 New energy: -10089.8745311052 LBFGS step = 0.000037218 Function value and RMS = -10089.8745311052 0.0000293672 after 5773 LBFGS steps Proposed step size: 0.0000187000 New energy: -10089.8745310530 LBFGS step = 0.000018700 Function value and RMS = -10089.8745310530 0.0000214942 after 5774 LBFGS steps Proposed step size: 0.0000542418 New energy: -10089.8745311145 LBFGS step = 0.000054242 Function value and RMS = -10089.8745311145 0.0000260525 after 5775 LBFGS steps Proposed step size: 0.0000387381 New energy: -10089.8745311322 LBFGS step = 0.000038738 Function value and RMS = -10089.8745311322 0.0000343297 after 5776 LBFGS steps Proposed step size: 0.0000092085 New energy: -10089.8745311350 LBFGS step = 0.000009209 Function value and RMS = -10089.8745311350 0.0000224990 after 5777 LBFGS steps Proposed step size: 0.0000426302 New energy: -10089.8745311266 LBFGS step = 0.000042630 Function value and RMS = -10089.8745311266 0.0000183273 after 5778 LBFGS steps Proposed step size: 0.0000253370 New energy: -10089.8745310660 LBFGS step = 0.000025337 Function value and RMS = -10089.8745310660 0.0000198528 after 5779 LBFGS steps Proposed step size: 0.0000990373 New energy: -10089.8745311489 LBFGS step = 0.000099037 Function value and RMS = -10089.8745311489 0.0000755357 after 5780 LBFGS steps Proposed step size: 0.0000021956 New energy: -10089.8745311275 LBFGS step = 0.000002196 Function value and RMS = -10089.8745311275 0.0000179994 after 5781 LBFGS steps Proposed step size: 0.0000014356 New energy: -10089.8745311256 LBFGS step = 0.000001436 Function value and RMS = -10089.8745311256 0.0000143509 after 5782 LBFGS steps Proposed step size: 0.0000210873 New energy: -10089.8745310884 LBFGS step = 0.000021087 Function value and RMS = -10089.8745310884 0.0000181023 after 5783 LBFGS steps Proposed step size: 0.0000368116 New energy: -10089.8745311517 LBFGS step = 0.000036812 Function value and RMS = -10089.8745311517 0.0000296785 after 5784 LBFGS steps Proposed step size: 0.0000574862 New energy: -10089.8745311154 LBFGS step = 0.000057486 Function value and RMS = -10089.8745311154 0.0000203930 after 5785 LBFGS steps Proposed step size: 0.0000217359 New energy: -10089.8745310595 LBFGS step = 0.000021736 Function value and RMS = -10089.8745310595 0.0000156557 after 5786 LBFGS steps Proposed step size: 0.0000405906 New energy: -10089.8745311433 LBFGS step = 0.000040591 Function value and RMS = -10089.8745311433 0.0000231712 after 5787 LBFGS steps Proposed step size: 0.0000237321 New energy: -10089.8745311424 LBFGS step = 0.000023732 Function value and RMS = -10089.8745311424 0.0000286874 after 5788 LBFGS steps Proposed step size: 0.0000160543 New energy: -10089.8745310772 LBFGS step = 0.000016054 Function value and RMS = -10089.8745310772 0.0000203724 after 5789 LBFGS steps Proposed step size: 0.0000409468 New energy: -10089.8745311396 LBFGS step = 0.000040947 Function value and RMS = -10089.8745311396 0.0000221011 after 5790 LBFGS steps Proposed step size: 0.0000218565 New energy: -10089.8745310716 LBFGS step = 0.000021857 Function value and RMS = -10089.8745310716 0.0000238620 after 5791 LBFGS steps Proposed step size: 0.0000183217 New energy: -10089.8745311694 LBFGS step = 0.000018322 Function value and RMS = -10089.8745311694 0.0000216664 after 5792 LBFGS steps Proposed step size: 0.0000848254 New energy: -10089.8745311396 LBFGS step = 0.000084825 Function value and RMS = -10089.8745311396 0.0000483531 after 5793 LBFGS steps Proposed step size: 0.0000182848 New energy: -10089.8745310809 LBFGS step = 0.000018285 Function value and RMS = -10089.8745310809 0.0000215887 after 5794 LBFGS steps Proposed step size: 0.0000052759 New energy: -10089.8745311620 LBFGS step = 0.000005276 Function value and RMS = -10089.8745311620 0.0000161545 after 5795 LBFGS steps Proposed step size: 0.0000189189 New energy: -10089.8745311582 LBFGS step = 0.000018919 Function value and RMS = -10089.8745311582 0.0000170053 after 5796 LBFGS steps Proposed step size: 0.0000508617 New energy: -10089.8745311182 LBFGS step = 0.000050862 Function value and RMS = -10089.8745311182 0.0000419255 after 5797 LBFGS steps Proposed step size: 0.0000155811 New energy: -10089.8745311629 LBFGS step = 0.000015581 Function value and RMS = -10089.8745311629 0.0000205300 after 5798 LBFGS steps Proposed step size: 0.0000355832 New energy: -10089.8745311331 LBFGS step = 0.000035583 Function value and RMS = -10089.8745311331 0.0000160531 after 5799 LBFGS steps Proposed step size: 0.0000364409 New energy: -10089.8745311005 LBFGS step = 0.000036441 Function value and RMS = -10089.8745311005 0.0000198537 after 5800 LBFGS steps Proposed step size: 0.0000427284 New energy: -10089.8745311517 LBFGS step = 0.000042728 Function value and RMS = -10089.8745311517 0.0000205997 after 5801 LBFGS steps Proposed step size: 0.0001001598 New energy: -10089.8745311825 LBFGS step = 0.000100160 Function value and RMS = -10089.8745311825 0.0000979323 after 5802 LBFGS steps Proposed step size: 0.0000340092 New energy: -10089.8745311443 LBFGS step = 0.000034009 Function value and RMS = -10089.8745311443 0.0000177363 after 5803 LBFGS steps Proposed step size: 0.0000037884 New energy: -10089.8745312002 LBFGS step = 0.000003788 Function value and RMS = -10089.8745312002 0.0000129686 after 5804 LBFGS steps Proposed step size: 0.0000196174 New energy: -10089.8745311592 LBFGS step = 0.000019617 Function value and RMS = -10089.8745311592 0.0000166158 after 5805 LBFGS steps Proposed step size: 0.0000392616 New energy: -10089.8745311610 LBFGS step = 0.000039262 Function value and RMS = -10089.8745311610 0.0000243930 after 5806 LBFGS steps Proposed step size: 0.0000885761 New energy: -10089.8745311219 LBFGS step = 0.000088576 Function value and RMS = -10089.8745311219 0.0000264195 after 5807 LBFGS steps Proposed step size: 0.0000189985 New energy: -10089.8745311424 LBFGS step = 0.000018999 Function value and RMS = -10089.8745311424 0.0000163790 after 5808 LBFGS steps Proposed step size: 0.0000209643 New energy: -10089.8745310921 LBFGS step = 0.000020964 Function value and RMS = -10089.8745310921 0.0000189930 after 5809 LBFGS steps Proposed step size: 0.0000282709 New energy: -10089.8745311890 LBFGS step = 0.000028271 Function value and RMS = -10089.8745311890 0.0000261580 after 5810 LBFGS steps Proposed step size: 0.0000420258 New energy: -10089.8745311582 LBFGS step = 0.000042026 Function value and RMS = -10089.8745311582 0.0000216653 after 5811 LBFGS steps Proposed step size: 0.0000240483 New energy: -10089.8745312048 LBFGS step = 0.000024048 Function value and RMS = -10089.8745312048 0.0000168045 after 5812 LBFGS steps Proposed step size: 0.0000281024 New energy: -10089.8745311489 LBFGS step = 0.000028102 Function value and RMS = -10089.8745311489 0.0000192571 after 5813 LBFGS steps Proposed step size: 0.0000285078 New energy: -10089.8745312095 LBFGS step = 0.000028508 Function value and RMS = -10089.8745312095 0.0000231797 after 5814 LBFGS steps Proposed step size: 0.0000512584 New energy: -10089.8745311787 LBFGS step = 0.000051258 Function value and RMS = -10089.8745311787 0.0000231207 after 5815 LBFGS steps Proposed step size: 0.0000390098 New energy: -10089.8745312057 LBFGS step = 0.000039010 Function value and RMS = -10089.8745312057 0.0000270640 after 5816 LBFGS steps Proposed step size: 0.0000074251 New energy: -10089.8745312328 LBFGS step = 0.000007425 Function value and RMS = -10089.8745312328 0.0000200791 after 5817 LBFGS steps Proposed step size: 0.0000219338 New energy: -10089.8745311946 LBFGS step = 0.000021934 Function value and RMS = -10089.8745311946 0.0000196803 after 5818 LBFGS steps Proposed step size: 0.0000398558 New energy: -10089.8745311555 LBFGS step = 0.000039856 Function value and RMS = -10089.8745311555 0.0000309451 after 5819 LBFGS steps Proposed step size: 0.0000383034 New energy: -10089.8745311555 LBFGS step = 0.000038303 Function value and RMS = -10089.8745311555 0.0000200092 after 5820 LBFGS steps Proposed step size: 0.0000413659 New energy: -10089.8745311089 LBFGS step = 0.000041366 Function value and RMS = -10089.8745311089 0.0000191554 after 5821 LBFGS steps Proposed step size: 0.0000361945 New energy: -10089.8745311890 LBFGS step = 0.000036194 Function value and RMS = -10089.8745311890 0.0000232431 after 5822 LBFGS steps Proposed step size: 0.0000263769 New energy: -10089.8745311880 LBFGS step = 0.000026377 Function value and RMS = -10089.8745311880 0.0000208620 after 5823 LBFGS steps Proposed step size: 0.0000377961 New energy: -10089.8745311303 LBFGS step = 0.000037796 Function value and RMS = -10089.8745311303 0.0000297485 after 5824 LBFGS steps Proposed step size: 0.0000174028 New energy: -10089.8745312439 LBFGS step = 0.000017403 Function value and RMS = -10089.8745312439 0.0000196197 after 5825 LBFGS steps Proposed step size: 0.0000106414 New energy: -10089.8745312011 LBFGS step = 0.000010641 Function value and RMS = -10089.8745312011 0.0000198274 after 5826 LBFGS steps Proposed step size: 0.0000432907 New energy: -10089.8745311461 LBFGS step = 0.000043291 Function value and RMS = -10089.8745311461 0.0000291809 after 5827 LBFGS steps Proposed step size: 0.0000690051 New energy: -10089.8745311806 LBFGS step = 0.000069005 Function value and RMS = -10089.8745311806 0.0000423765 after 5828 LBFGS steps Proposed step size: 0.0000014636 New energy: -10089.8745311946 LBFGS step = 0.000001464 Function value and RMS = -10089.8745311946 0.0000182213 after 5829 LBFGS steps Proposed step size: 0.0000162369 New energy: -10089.8745311834 LBFGS step = 0.000016237 Function value and RMS = -10089.8745311834 0.0000154355 after 5830 LBFGS steps Proposed step size: 0.0000299127 New energy: -10089.8745311564 LBFGS step = 0.000029913 Function value and RMS = -10089.8745311564 0.0000199353 after 5831 LBFGS steps Proposed step size: 0.0000450233 New energy: -10089.8745312383 LBFGS step = 0.000045023 Function value and RMS = -10089.8745312383 0.0000281089 after 5832 LBFGS steps Proposed step size: 0.0000789543 New energy: -10089.8745312048 LBFGS step = 0.000078954 Function value and RMS = -10089.8745312048 0.0000311294 after 5833 LBFGS steps Proposed step size: 0.0000039539 New energy: -10089.8745311759 LBFGS step = 0.000003954 Function value and RMS = -10089.8745311759 0.0000152249 after 5834 LBFGS steps Proposed step size: 0.0000023565 New energy: -10089.8745312560 LBFGS step = 0.000002356 Function value and RMS = -10089.8745312560 0.0000184375 after 5835 LBFGS steps Proposed step size: 0.0000193285 New energy: -10089.8745312151 LBFGS step = 0.000019328 Function value and RMS = -10089.8745312151 0.0000219836 after 5836 LBFGS steps Proposed step size: 0.0000586859 New energy: -10089.8745312532 LBFGS step = 0.000058686 Function value and RMS = -10089.8745312532 0.0000538637 after 5837 LBFGS steps Proposed step size: 0.0000261114 New energy: -10089.8745311722 LBFGS step = 0.000026111 Function value and RMS = -10089.8745311722 0.0000176917 after 5838 LBFGS steps Proposed step size: 0.0000193385 New energy: -10089.8745312337 LBFGS step = 0.000019339 Function value and RMS = -10089.8745312337 0.0000149823 after 5839 LBFGS steps Proposed step size: 0.0000335372 New energy: -10089.8745311443 LBFGS step = 0.000033537 Function value and RMS = -10089.8745311443 0.0000197214 after 5840 LBFGS steps Proposed step size: 0.0000490744 New energy: -10089.8745312849 LBFGS step = 0.000049074 Function value and RMS = -10089.8745312849 0.0000329336 after 5841 LBFGS steps Proposed step size: 0.0000439330 New energy: -10089.8745312681 LBFGS step = 0.000043933 Function value and RMS = -10089.8745312681 0.0000203774 after 5842 LBFGS steps Proposed step size: 0.0000155169 New energy: -10089.8745311685 LBFGS step = 0.000015517 Function value and RMS = -10089.8745311685 0.0000157132 after 5843 LBFGS steps Proposed step size: 0.0000240615 New energy: -10089.8745311741 LBFGS step = 0.000024061 Function value and RMS = -10089.8745311741 0.0000254518 after 5844 LBFGS steps Proposed step size: 0.0000255592 New energy: -10089.8745312057 LBFGS step = 0.000025559 Function value and RMS = -10089.8745312057 0.0000271952 after 5845 LBFGS steps Proposed step size: 0.0000247285 New energy: -10089.8745312318 LBFGS step = 0.000024728 Function value and RMS = -10089.8745312318 0.0000217718 after 5846 LBFGS steps Proposed step size: 0.0000751419 New energy: -10089.8745311061 LBFGS step = 0.000075142 Function value and RMS = -10089.8745311061 0.0000366885 after 5847 LBFGS steps Proposed step size: 0.0000303376 New energy: -10089.8745311769 LBFGS step = 0.000030338 Function value and RMS = -10089.8745311769 0.0000258196 after 5848 LBFGS steps Proposed step size: 0.0000058959 New energy: -10089.8745312169 LBFGS step = 0.000005896 Function value and RMS = -10089.8745312169 0.0000211747 after 5849 LBFGS steps Proposed step size: 0.0000477524 New energy: -10089.8745312151 LBFGS step = 0.000047752 Function value and RMS = -10089.8745312151 0.0000268853 after 5850 LBFGS steps Proposed step size: 0.0000394761 New energy: -10089.8745312179 LBFGS step = 0.000039476 Function value and RMS = -10089.8745312179 0.0000368327 after 5851 LBFGS steps Proposed step size: 0.0000027136 New energy: -10089.8745311713 LBFGS step = 0.000002714 Function value and RMS = -10089.8745311713 0.0000216742 after 5852 LBFGS steps Proposed step size: 0.0000258486 New energy: -10089.8745311759 LBFGS step = 0.000025849 Function value and RMS = -10089.8745311759 0.0000167963 after 5853 LBFGS steps Proposed step size: 0.0000313969 New energy: -10089.8745312318 LBFGS step = 0.000031397 Function value and RMS = -10089.8745312318 0.0000212440 after 5854 LBFGS steps Proposed step size: 0.0000591762 New energy: -10089.8745312663 LBFGS step = 0.000059176 Function value and RMS = -10089.8745312663 0.0000249850 after 5855 LBFGS steps Proposed step size: 0.0001255571 New energy: -10089.8745312216 LBFGS step = 0.000125557 Function value and RMS = -10089.8745312216 0.0001005816 after 5856 LBFGS steps Proposed step size: 0.0000429812 New energy: -10089.8745312048 LBFGS step = 0.000042981 Function value and RMS = -10089.8745312048 0.0000178213 after 5857 LBFGS steps Proposed step size: 0.0000015155 New energy: -10089.8745312439 LBFGS step = 0.000001515 Function value and RMS = -10089.8745312439 0.0000149890 after 5858 LBFGS steps Proposed step size: 0.0000234643 New energy: -10089.8745312151 LBFGS step = 0.000023464 Function value and RMS = -10089.8745312151 0.0000208477 after 5859 LBFGS steps Proposed step size: 0.0000536629 New energy: -10089.8745312532 LBFGS step = 0.000053663 Function value and RMS = -10089.8745312532 0.0000384964 after 5860 LBFGS steps Proposed step size: 0.0000606976 New energy: -10089.8745312672 LBFGS step = 0.000060698 Function value and RMS = -10089.8745312672 0.0000236470 after 5861 LBFGS steps Proposed step size: 0.0000526171 New energy: -10089.8745312216 LBFGS step = 0.000052617 Function value and RMS = -10089.8745312216 0.0000186703 after 5862 LBFGS steps Proposed step size: 0.0000669313 New energy: -10089.8745312029 LBFGS step = 0.000066931 Function value and RMS = -10089.8745312029 0.0000315649 after 5863 LBFGS steps Proposed step size: 0.0000294072 New energy: -10089.8745312169 LBFGS step = 0.000029407 Function value and RMS = -10089.8745312169 0.0000250742 after 5864 LBFGS steps Proposed step size: 0.0000272369 New energy: -10089.8745312858 LBFGS step = 0.000027237 Function value and RMS = -10089.8745312858 0.0000228743 after 5865 LBFGS steps Proposed step size: 0.0000475417 New energy: -10089.8745311750 LBFGS step = 0.000047542 Function value and RMS = -10089.8745311750 0.0000333937 after 5866 LBFGS steps Proposed step size: 0.0000516866 New energy: -10089.8745312663 LBFGS step = 0.000051687 Function value and RMS = -10089.8745312663 0.0000288948 after 5867 LBFGS steps Proposed step size: 0.0000189116 New energy: -10089.8745312644 LBFGS step = 0.000018912 Function value and RMS = -10089.8745312644 0.0000220534 after 5868 LBFGS steps Proposed step size: 0.0000702759 New energy: -10089.8745312197 LBFGS step = 0.000070276 Function value and RMS = -10089.8745312197 0.0000266715 after 5869 LBFGS steps Proposed step size: 0.0000565369 New energy: -10089.8745312560 LBFGS step = 0.000056537 Function value and RMS = -10089.8745312560 0.0000408859 after 5870 LBFGS steps Proposed step size: 0.0000141450 New energy: -10089.8745312393 LBFGS step = 0.000014145 Function value and RMS = -10089.8745312393 0.0000262852 after 5871 LBFGS steps Proposed step size: 0.0000591654 New energy: -10089.8745312411 LBFGS step = 0.000059165 Function value and RMS = -10089.8745312411 0.0000219672 after 5872 LBFGS steps Proposed step size: 0.0000352800 New energy: -10089.8745312896 LBFGS step = 0.000035280 Function value and RMS = -10089.8745312896 0.0000232535 after 5873 LBFGS steps Proposed step size: 0.0001100255 New energy: -10089.8745312775 LBFGS step = 0.000110025 Function value and RMS = -10089.8745312775 0.0000668953 after 5874 LBFGS steps Proposed step size: 0.0000293561 New energy: -10089.8745312523 LBFGS step = 0.000029356 Function value and RMS = -10089.8745312523 0.0000207992 after 5875 LBFGS steps Proposed step size: 0.0000052224 New energy: -10089.8745312681 LBFGS step = 0.000005222 Function value and RMS = -10089.8745312681 0.0000179915 after 5876 LBFGS steps Proposed step size: 0.0000356140 New energy: -10089.8745312467 LBFGS step = 0.000035614 Function value and RMS = -10089.8745312467 0.0000233677 after 5877 LBFGS steps Proposed step size: 0.0000643127 New energy: -10089.8745312914 LBFGS step = 0.000064313 Function value and RMS = -10089.8745312914 0.0000407121 after 5878 LBFGS steps Proposed step size: 0.0000901865 New energy: -10089.8745313399 LBFGS step = 0.000090186 Function value and RMS = -10089.8745313399 0.0000244455 after 5879 LBFGS steps Proposed step size: 0.0000461731 New energy: -10089.8745312365 LBFGS step = 0.000046173 Function value and RMS = -10089.8745312365 0.0000199359 after 5880 LBFGS steps Proposed step size: 0.0000682141 New energy: -10089.8745312709 LBFGS step = 0.000068214 Function value and RMS = -10089.8745312709 0.0000316481 after 5881 LBFGS steps Proposed step size: 0.0000220124 New energy: -10089.8745312896 LBFGS step = 0.000022012 Function value and RMS = -10089.8745312896 0.0000256141 after 5882 LBFGS steps Proposed step size: 0.0000300019 New energy: -10089.8745312905 LBFGS step = 0.000030002 Function value and RMS = -10089.8745312905 0.0000242838 after 5883 LBFGS steps Proposed step size: 0.0000605260 New energy: -10089.8745313156 LBFGS step = 0.000060526 Function value and RMS = -10089.8745313156 0.0000314335 after 5884 LBFGS steps Proposed step size: 0.0000724462 New energy: -10089.8745312467 LBFGS step = 0.000072446 Function value and RMS = -10089.8745312467 0.0000391752 after 5885 LBFGS steps Proposed step size: 0.0000142980 New energy: -10089.8745312737 LBFGS step = 0.000014298 Function value and RMS = -10089.8745312737 0.0000230322 after 5886 LBFGS steps Proposed step size: 0.0000382773 New energy: -10089.8745312840 LBFGS step = 0.000038277 Function value and RMS = -10089.8745312840 0.0000220795 after 5887 LBFGS steps Proposed step size: 0.0000355316 New energy: -10089.8745312653 LBFGS step = 0.000035532 Function value and RMS = -10089.8745312653 0.0000245796 after 5888 LBFGS steps Proposed step size: 0.0000991142 New energy: -10089.8745312663 LBFGS step = 0.000099114 Function value and RMS = -10089.8745312663 0.0000647060 after 5889 LBFGS steps Proposed step size: 0.0000190869 New energy: -10089.8745313007 LBFGS step = 0.000019087 Function value and RMS = -10089.8745313007 0.0000216471 after 5890 LBFGS steps Proposed step size: 0.0000071165 New energy: -10089.8745312691 LBFGS step = 0.000007117 Function value and RMS = -10089.8745312691 0.0000183881 after 5891 LBFGS steps Proposed step size: 0.0000296801 New energy: -10089.8745312607 LBFGS step = 0.000029680 Function value and RMS = -10089.8745312607 0.0000224612 after 5892 LBFGS steps Proposed step size: 0.0000586676 New energy: -10089.8745313026 LBFGS step = 0.000058668 Function value and RMS = -10089.8745313026 0.0000470492 after 5893 LBFGS steps Proposed step size: 0.0000383130 New energy: -10089.8745313715 LBFGS step = 0.000038313 Function value and RMS = -10089.8745313715 0.0000230686 after 5894 LBFGS steps Proposed step size: 0.0000379285 New energy: -10089.8745313259 LBFGS step = 0.000037929 Function value and RMS = -10089.8745313259 0.0000175251 after 5895 LBFGS steps Proposed step size: 0.0000352495 New energy: -10089.8745313622 LBFGS step = 0.000035249 Function value and RMS = -10089.8745313622 0.0000224501 after 5896 LBFGS steps Proposed step size: 0.0000670239 New energy: -10089.8745313361 LBFGS step = 0.000067024 Function value and RMS = -10089.8745313361 0.0000444713 after 5897 LBFGS steps Proposed step size: 0.0000203456 New energy: -10089.8745312756 LBFGS step = 0.000020346 Function value and RMS = -10089.8745312756 0.0000214503 after 5898 LBFGS steps Proposed step size: 0.0000151225 New energy: -10089.8745312691 LBFGS step = 0.000015122 Function value and RMS = -10089.8745312691 0.0000183665 after 5899 LBFGS steps Proposed step size: 0.0000241681 New energy: -10089.8745313510 LBFGS step = 0.000024168 Function value and RMS = -10089.8745313510 0.0000213421 after 5900 LBFGS steps Proposed step size: 0.0000601748 New energy: -10089.8745313277 LBFGS step = 0.000060175 Function value and RMS = -10089.8745313277 0.0000446373 after 5901 LBFGS steps Proposed step size: 0.0000447256 New energy: -10089.8745313426 LBFGS step = 0.000044726 Function value and RMS = -10089.8745313426 0.0000219179 after 5902 LBFGS steps Proposed step size: 0.0000286291 New energy: -10089.8745312849 LBFGS step = 0.000028629 Function value and RMS = -10089.8745312849 0.0000182408 after 5903 LBFGS steps Proposed step size: 0.0000444527 New energy: -10089.8745313277 LBFGS step = 0.000044453 Function value and RMS = -10089.8745313277 0.0000221764 after 5904 LBFGS steps Proposed step size: 0.0000655711 New energy: -10089.8745313082 LBFGS step = 0.000065571 Function value and RMS = -10089.8745313082 0.0000474561 after 5905 LBFGS steps Proposed step size: 0.0000331711 New energy: -10089.8745313101 LBFGS step = 0.000033171 Function value and RMS = -10089.8745313101 0.0000241156 after 5906 LBFGS steps Proposed step size: 0.0000261277 New energy: -10089.8745313426 LBFGS step = 0.000026128 Function value and RMS = -10089.8745313426 0.0000185440 after 5907 LBFGS steps Proposed step size: 0.0000302850 New energy: -10089.8745313240 LBFGS step = 0.000030285 Function value and RMS = -10089.8745313240 0.0000219337 after 5908 LBFGS steps Proposed step size: 0.0000614082 New energy: -10089.8745312942 LBFGS step = 0.000061408 Function value and RMS = -10089.8745312942 0.0000408895 after 5909 LBFGS steps Proposed step size: 0.0000500263 New energy: -10089.8745313585 LBFGS step = 0.000050026 Function value and RMS = -10089.8745313585 0.0000242494 after 5910 LBFGS steps Proposed step size: 0.0000379198 New energy: -10089.8745313389 LBFGS step = 0.000037920 Function value and RMS = -10089.8745313389 0.0000198797 after 5911 LBFGS steps Proposed step size: 0.0000513953 New energy: -10089.8745313194 LBFGS step = 0.000051395 Function value and RMS = -10089.8745313194 0.0000320790 after 5912 LBFGS steps Proposed step size: 0.0000453983 New energy: -10089.8745313212 LBFGS step = 0.000045398 Function value and RMS = -10089.8745313212 0.0000275528 after 5913 LBFGS steps Proposed step size: 0.0000336069 New energy: -10089.8745313361 LBFGS step = 0.000033607 Function value and RMS = -10089.8745313361 0.0000238164 after 5914 LBFGS steps Proposed step size: 0.0000891555 New energy: -10089.8745313194 LBFGS step = 0.000089155 Function value and RMS = -10089.8745313194 0.0000468505 after 5915 LBFGS steps Proposed step size: 0.0000407266 New energy: -10089.8745314106 LBFGS step = 0.000040727 Function value and RMS = -10089.8745314106 0.0000278614 after 5916 LBFGS steps Proposed step size: 0.0000021162 New energy: -10089.8745313436 LBFGS step = 0.000002116 Function value and RMS = -10089.8745313436 0.0000212694 after 5917 LBFGS steps Proposed step size: 0.0000503320 New energy: -10089.8745313287 LBFGS step = 0.000050332 Function value and RMS = -10089.8745313287 0.0000245194 after 5918 LBFGS steps Proposed step size: 0.0000684346 New energy: -10089.8745313324 LBFGS step = 0.000068435 Function value and RMS = -10089.8745313324 0.0000440506 after 5919 LBFGS steps Proposed step size: 0.0000240912 New energy: -10089.8745314050 LBFGS step = 0.000024091 Function value and RMS = -10089.8745314050 0.0000262690 after 5920 LBFGS steps Proposed step size: 0.0000652477 New energy: -10089.8745313678 LBFGS step = 0.000065248 Function value and RMS = -10089.8745313678 0.0000201243 after 5921 LBFGS steps Proposed step size: 0.0000403455 New energy: -10089.8745312700 LBFGS step = 0.000040345 Function value and RMS = -10089.8745312700 0.0000231867 after 5922 LBFGS steps Proposed step size: 0.0000978906 New energy: -10089.8745313007 LBFGS step = 0.000097891 Function value and RMS = -10089.8745313007 0.0000591280 after 5923 LBFGS steps Proposed step size: 0.0000369938 New energy: -10089.8745313361 LBFGS step = 0.000036994 Function value and RMS = -10089.8745313361 0.0000214792 after 5924 LBFGS steps Proposed step size: 0.0000030216 New energy: -10089.8745314032 LBFGS step = 0.000003022 Function value and RMS = -10089.8745314032 0.0000179157 after 5925 LBFGS steps Proposed step size: 0.0000255113 New energy: -10089.8745313417 LBFGS step = 0.000025511 Function value and RMS = -10089.8745313417 0.0000229944 after 5926 LBFGS steps Proposed step size: 0.0000620033 New energy: -10089.8745313603 LBFGS step = 0.000062003 Function value and RMS = -10089.8745313603 0.0000411453 after 5927 LBFGS steps Proposed step size: 0.0000690909 New energy: -10089.8745313771 LBFGS step = 0.000069091 Function value and RMS = -10089.8745313771 0.0000235473 after 5928 LBFGS steps Proposed step size: 0.0000571892 New energy: -10089.8745313529 LBFGS step = 0.000057189 Function value and RMS = -10089.8745313529 0.0000187953 after 5929 LBFGS steps Proposed step size: 0.0000760395 New energy: -10089.8745314237 LBFGS step = 0.000076040 Function value and RMS = -10089.8745314237 0.0000336869 after 5930 LBFGS steps Proposed step size: 0.0000455511 New energy: -10089.8745313361 LBFGS step = 0.000045551 Function value and RMS = -10089.8745313361 0.0000286020 after 5931 LBFGS steps Proposed step size: 0.0000208376 New energy: -10089.8745313780 LBFGS step = 0.000020838 Function value and RMS = -10089.8745313780 0.0000233189 after 5932 LBFGS steps Proposed step size: 0.0000621193 New energy: -10089.8745313911 LBFGS step = 0.000062119 Function value and RMS = -10089.8745313911 0.0000423992 after 5933 LBFGS steps Proposed step size: 0.0000293203 New energy: -10089.8745313557 LBFGS step = 0.000029320 Function value and RMS = -10089.8745313557 0.0000271909 after 5934 LBFGS steps Proposed step size: 0.0000139397 New energy: -10089.8745313548 LBFGS step = 0.000013940 Function value and RMS = -10089.8745313548 0.0000225072 after 5935 LBFGS steps Proposed step size: 0.0000938156 New energy: -10089.8745313911 LBFGS step = 0.000093816 Function value and RMS = -10089.8745313911 0.0000285653 after 5936 LBFGS steps Proposed step size: 0.0000772733 New energy: -10089.8745314637 LBFGS step = 0.000077273 Function value and RMS = -10089.8745314637 0.0000581345 after 5937 LBFGS steps Proposed step size: 0.0000117186 New energy: -10089.8745312877 LBFGS step = 0.000011719 Function value and RMS = -10089.8745312877 0.0000220905 after 5938 LBFGS steps Proposed step size: 0.0000082791 New energy: -10089.8745314255 LBFGS step = 0.000008279 Function value and RMS = -10089.8745314255 0.0000156937 after 5939 LBFGS steps Proposed step size: 0.0000335772 New energy: -10089.8745313492 LBFGS step = 0.000033577 Function value and RMS = -10089.8745313492 0.0000223914 after 5940 LBFGS steps Proposed step size: 0.0000455660 New energy: -10089.8745313305 LBFGS step = 0.000045566 Function value and RMS = -10089.8745313305 0.0000238134 after 5941 LBFGS steps Proposed step size: 0.0001266232 New energy: -10089.8745314013 LBFGS step = 0.000126623 Function value and RMS = -10089.8745314013 0.0000740147 after 5942 LBFGS steps Proposed step size: 0.0000440792 New energy: -10089.8745314162 LBFGS step = 0.000044079 Function value and RMS = -10089.8745314162 0.0000218458 after 5943 LBFGS steps Proposed step size: 0.0000067524 New energy: -10089.8745313361 LBFGS step = 0.000006752 Function value and RMS = -10089.8745313361 0.0000154576 after 5944 LBFGS steps Proposed step size: 0.0000285414 New energy: -10089.8745314516 LBFGS step = 0.000028541 Function value and RMS = -10089.8745314516 0.0000195800 after 5945 LBFGS steps Proposed step size: 0.0000508328 New energy: -10089.8745313771 LBFGS step = 0.000050833 Function value and RMS = -10089.8745313771 0.0000393293 after 5946 LBFGS steps Proposed step size: 0.0000649956 New energy: -10089.8745313976 LBFGS step = 0.000064996 Function value and RMS = -10089.8745313976 0.0000244762 after 5947 LBFGS steps Proposed step size: 0.0000659735 New energy: -10089.8745314190 LBFGS step = 0.000065973 Function value and RMS = -10089.8745314190 0.0000183707 after 5948 LBFGS steps Proposed step size: 0.0000700679 New energy: -10089.8745313790 LBFGS step = 0.000070068 Function value and RMS = -10089.8745313790 0.0000388492 after 5949 LBFGS steps Proposed step size: 0.0000268911 New energy: -10089.8745313780 LBFGS step = 0.000026891 Function value and RMS = -10089.8745313780 0.0000234077 after 5950 LBFGS steps Proposed step size: 0.0000228416 New energy: -10089.8745313920 LBFGS step = 0.000022842 Function value and RMS = -10089.8745313920 0.0000216353 after 5951 LBFGS steps Proposed step size: 0.0000479855 New energy: -10089.8745314069 LBFGS step = 0.000047985 Function value and RMS = -10089.8745314069 0.0000242355 after 5952 LBFGS steps Proposed step size: 0.0000764005 New energy: -10089.8745314078 LBFGS step = 0.000076400 Function value and RMS = -10089.8745314078 0.0000540107 after 5953 LBFGS steps Proposed step size: 0.0000165766 New energy: -10089.8745313659 LBFGS step = 0.000016577 Function value and RMS = -10089.8745313659 0.0000234416 after 5954 LBFGS steps Proposed step size: 0.0000269190 New energy: -10089.8745314172 LBFGS step = 0.000026919 Function value and RMS = -10089.8745314172 0.0000179006 after 5955 LBFGS steps Proposed step size: 0.0000454197 New energy: -10089.8745313976 LBFGS step = 0.000045420 Function value and RMS = -10089.8745313976 0.0000226972 after 5956 LBFGS steps Proposed step size: 0.0000595176 New energy: -10089.8745313501 LBFGS step = 0.000059518 Function value and RMS = -10089.8745313501 0.0000254492 after 5957 LBFGS steps Proposed step size: 0.0001491977 New energy: -10089.8745314013 LBFGS step = 0.000149198 Function value and RMS = -10089.8745314013 0.0000760882 after 5958 LBFGS steps Proposed step size: 0.0000360798 New energy: -10089.8745314758 LBFGS step = 0.000036080 Function value and RMS = -10089.8745314758 0.0000169179 after 5959 LBFGS steps Proposed step size: 0.0000055636 New energy: -10089.8745314432 LBFGS step = 0.000005564 Function value and RMS = -10089.8745314432 0.0000154048 after 5960 LBFGS steps Proposed step size: 0.0000234550 New energy: -10089.8745315000 LBFGS step = 0.000023455 Function value and RMS = -10089.8745315000 0.0000208330 after 5961 LBFGS steps Proposed step size: 0.0000588061 New energy: -10089.8745314246 LBFGS step = 0.000058806 Function value and RMS = -10089.8745314246 0.0000533973 after 5962 LBFGS steps Proposed step size: 0.0000329514 New energy: -10089.8745313725 LBFGS step = 0.000032951 Function value and RMS = -10089.8745313725 0.0000221526 after 5963 LBFGS steps Proposed step size: 0.0000421764 New energy: -10089.8745314246 LBFGS step = 0.000042176 Function value and RMS = -10089.8745314246 0.0000165396 after 5964 LBFGS steps Proposed step size: 0.0000474750 New energy: -10089.8745314730 LBFGS step = 0.000047475 Function value and RMS = -10089.8745314730 0.0000199965 after 5965 LBFGS steps Proposed step size: 0.0000610823 New energy: -10089.8745314199 LBFGS step = 0.000061082 Function value and RMS = -10089.8745314199 0.0000250402 after 5966 LBFGS steps Proposed step size: 0.0001290223 New energy: -10089.8745314404 LBFGS step = 0.000129022 Function value and RMS = -10089.8745314404 0.0000729866 after 5967 LBFGS steps Proposed step size: 0.0000395067 New energy: -10089.8745314041 LBFGS step = 0.000039507 Function value and RMS = -10089.8745314041 0.0000177620 after 5968 LBFGS steps Proposed step size: 0.0000115966 New energy: -10089.8745314004 LBFGS step = 0.000011597 Function value and RMS = -10089.8745314004 0.0000152813 after 5969 LBFGS steps Proposed step size: 0.0000090781 New energy: -10089.8745313846 LBFGS step = 0.000009078 Function value and RMS = -10089.8745313846 0.0000197187 after 5970 LBFGS steps Proposed step size: 0.0000521676 New energy: -10089.8745314460 LBFGS step = 0.000052168 Function value and RMS = -10089.8745314460 0.0000299093 after 5971 LBFGS steps Proposed step size: 0.0000901253 New energy: -10089.8745315215 LBFGS step = 0.000090125 Function value and RMS = -10089.8745315215 0.0000334148 after 5972 LBFGS steps Proposed step size: 0.0000274271 New energy: -10089.8745314553 LBFGS step = 0.000027427 Function value and RMS = -10089.8745314553 0.0000165764 after 5973 LBFGS steps Proposed step size: 0.0000387597 New energy: -10089.8745314591 LBFGS step = 0.000038760 Function value and RMS = -10089.8745314591 0.0000191116 after 5974 LBFGS steps Proposed step size: 0.0000365524 New energy: -10089.8745314190 LBFGS step = 0.000036552 Function value and RMS = -10089.8745314190 0.0000238464 after 5975 LBFGS steps Proposed step size: 0.0000832843 New energy: -10089.8745314414 LBFGS step = 0.000083284 Function value and RMS = -10089.8745314414 0.0000527927 after 5976 LBFGS steps Proposed step size: 0.0000113750 New energy: -10089.8745314442 LBFGS step = 0.000011375 Function value and RMS = -10089.8745314442 0.0000192384 after 5977 LBFGS steps Proposed step size: 0.0000046734 New energy: -10089.8745314674 LBFGS step = 0.000004673 Function value and RMS = -10089.8745314674 0.0000162681 after 5978 LBFGS steps Proposed step size: 0.0000129878 New energy: -10089.8745314004 LBFGS step = 0.000012988 Function value and RMS = -10089.8745314004 0.0000212865 after 5979 LBFGS steps Proposed step size: 0.0000476908 New energy: -10089.8745314144 LBFGS step = 0.000047691 Function value and RMS = -10089.8745314144 0.0000306462 after 5980 LBFGS steps Proposed step size: 0.0000786588 New energy: -10089.8745314414 LBFGS step = 0.000078659 Function value and RMS = -10089.8745314414 0.0000279717 after 5981 LBFGS steps Proposed step size: 0.0000431264 New energy: -10089.8745315056 LBFGS step = 0.000043126 Function value and RMS = -10089.8745315056 0.0000186868 after 5982 LBFGS steps Proposed step size: 0.0000527325 New energy: -10089.8745314581 LBFGS step = 0.000052733 Function value and RMS = -10089.8745314581 0.0000221397 after 5983 LBFGS steps Proposed step size: 0.0000271311 New energy: -10089.8745314013 LBFGS step = 0.000027131 Function value and RMS = -10089.8745314013 0.0000254928 after 5984 LBFGS steps Proposed step size: 0.0000469467 New energy: -10089.8745314786 LBFGS step = 0.000046947 Function value and RMS = -10089.8745314786 0.0000224699 after 5985 LBFGS steps Proposed step size: 0.0000698080 New energy: -10089.8745315196 LBFGS step = 0.000069808 Function value and RMS = -10089.8745315196 0.0000560994 after 5986 LBFGS steps Proposed step size: 0.0000031149 New energy: -10089.8745314702 LBFGS step = 0.000003115 Function value and RMS = -10089.8745314702 0.0000196619 after 5987 LBFGS steps Proposed step size: 0.0000049973 New energy: -10089.8745314702 LBFGS step = 0.000004997 Function value and RMS = -10089.8745314702 0.0000166012 after 5988 LBFGS steps Proposed step size: 0.0000319398 New energy: -10089.8745314851 LBFGS step = 0.000031940 Function value and RMS = -10089.8745314851 0.0000209884 after 5989 LBFGS steps Proposed step size: 0.0000580315 New energy: -10089.8745314423 LBFGS step = 0.000058031 Function value and RMS = -10089.8745314423 0.0000292256 after 5990 LBFGS steps Proposed step size: 0.0000986689 New energy: -10089.8745314376 LBFGS step = 0.000098669 Function value and RMS = -10089.8745314376 0.0000268528 after 5991 LBFGS steps Proposed step size: 0.0000252639 New energy: -10089.8745314982 LBFGS step = 0.000025264 Function value and RMS = -10089.8745314982 0.0000178829 after 5992 LBFGS steps Proposed step size: 0.0000340338 New energy: -10089.8745315000 LBFGS step = 0.000034034 Function value and RMS = -10089.8745315000 0.0000229954 after 5993 LBFGS steps Proposed step size: 0.0000316309 New energy: -10089.8745315066 LBFGS step = 0.000031631 Function value and RMS = -10089.8745315066 0.0000341357 after 5994 LBFGS steps Proposed step size: 0.0000295991 New energy: -10089.8745315047 LBFGS step = 0.000029599 Function value and RMS = -10089.8745315047 0.0000221970 after 5995 LBFGS steps Proposed step size: 0.0000501572 New energy: -10089.8745315289 LBFGS step = 0.000050157 Function value and RMS = -10089.8745315289 0.0000206386 after 5996 LBFGS steps Proposed step size: 0.0000439776 New energy: -10089.8745315010 LBFGS step = 0.000043978 Function value and RMS = -10089.8745315010 0.0000297652 after 5997 LBFGS steps Proposed step size: 0.0000313255 New energy: -10089.8745315066 LBFGS step = 0.000031325 Function value and RMS = -10089.8745315066 0.0000227699 after 5998 LBFGS steps Proposed step size: 0.0000603118 New energy: -10089.8745314684 LBFGS step = 0.000060312 Function value and RMS = -10089.8745314684 0.0000225005 after 5999 LBFGS steps Proposed step size: 0.0000532425 New energy: -10089.8745314637 LBFGS step = 0.000053242 Function value and RMS = -10089.8745314637 0.0000373498 after 6000 LBFGS steps Proposed step size: 0.0000077070 New energy: -10089.8745315056 LBFGS step = 0.000007707 Function value and RMS = -10089.8745315056 0.0000222605 after 6001 LBFGS steps Proposed step size: 0.0000216724 New energy: -10089.8745314861 LBFGS step = 0.000021672 Function value and RMS = -10089.8745314861 0.0000188894 after 6002 LBFGS steps Proposed step size: 0.0000284780 New energy: -10089.8745315159 LBFGS step = 0.000028478 Function value and RMS = -10089.8745315159 0.0000209855 after 6003 LBFGS steps Proposed step size: 0.0000737812 New energy: -10089.8745314879 LBFGS step = 0.000073781 Function value and RMS = -10089.8745314879 0.0000325398 after 6004 LBFGS steps Proposed step size: 0.0000935207 New energy: -10089.8745315121 LBFGS step = 0.000093521 Function value and RMS = -10089.8745315121 0.0000377883 after 6005 LBFGS steps Proposed step size: 0.0000073032 New energy: -10089.8745314805 LBFGS step = 0.000007303 Function value and RMS = -10089.8745314805 0.0000165637 after 6006 LBFGS steps Proposed step size: 0.0000054130 New energy: -10089.8745315187 LBFGS step = 0.000005413 Function value and RMS = -10089.8745315187 0.0000172820 after 6007 LBFGS steps Proposed step size: 0.0000217667 New energy: -10089.8745315000 LBFGS step = 0.000021767 Function value and RMS = -10089.8745315000 0.0000214159 after 6008 LBFGS steps Proposed step size: 0.0000695947 New energy: -10089.8745315243 LBFGS step = 0.000069595 Function value and RMS = -10089.8745315243 0.0000528259 after 6009 LBFGS steps Proposed step size: 0.0000282148 New energy: -10089.8745314758 LBFGS step = 0.000028215 Function value and RMS = -10089.8745314758 0.0000191981 after 6010 LBFGS steps Proposed step size: 0.0000189146 New energy: -10089.8745315326 LBFGS step = 0.000018915 Function value and RMS = -10089.8745315326 0.0000154311 after 6011 LBFGS steps Proposed step size: 0.0000342072 New energy: -10089.8745315475 LBFGS step = 0.000034207 Function value and RMS = -10089.8745315475 0.0000194320 after 6012 LBFGS steps Proposed step size: 0.0000494757 New energy: -10089.8745315392 LBFGS step = 0.000049476 Function value and RMS = -10089.8745315392 0.0000291144 after 6013 LBFGS steps Proposed step size: 0.0000619602 New energy: -10089.8745314721 LBFGS step = 0.000061960 Function value and RMS = -10089.8745314721 0.0000232979 after 6014 LBFGS steps Proposed step size: 0.0000219186 New energy: -10089.8745315187 LBFGS step = 0.000021919 Function value and RMS = -10089.8745315187 0.0000183024 after 6015 LBFGS steps Proposed step size: 0.0000336696 New energy: -10089.8745315038 LBFGS step = 0.000033670 Function value and RMS = -10089.8745315038 0.0000270855 after 6016 LBFGS steps Proposed step size: 0.0000219526 New energy: -10089.8745314796 LBFGS step = 0.000021953 Function value and RMS = -10089.8745314796 0.0000264125 after 6017 LBFGS steps Proposed step size: 0.0000368279 New energy: -10089.8745314805 LBFGS step = 0.000036828 Function value and RMS = -10089.8745314805 0.0000233082 after 6018 LBFGS steps Proposed step size: 0.0000899492 New energy: -10089.8745315308 LBFGS step = 0.000089949 Function value and RMS = -10089.8745315308 0.0000388600 after 6019 LBFGS steps Proposed step size: 0.0000491259 New energy: -10089.8745314926 LBFGS step = 0.000049126 Function value and RMS = -10089.8745314926 0.0000235661 after 6020 LBFGS steps Proposed step size: 0.0000081315 New energy: -10089.8745315755 LBFGS step = 0.000008132 Function value and RMS = -10089.8745315755 0.0000197004 after 6021 LBFGS steps Proposed step size: 0.0000515210 New energy: -10089.8745315177 LBFGS step = 0.000051521 Function value and RMS = -10089.8745315177 0.0000291791 after 6022 LBFGS steps Proposed step size: 0.0000534121 New energy: -10089.8745314600 LBFGS step = 0.000053412 Function value and RMS = -10089.8745314600 0.0000391244 after 6023 LBFGS steps Proposed step size: 0.0000053582 New energy: -10089.8745315345 LBFGS step = 0.000005358 Function value and RMS = -10089.8745315345 0.0000222623 after 6024 LBFGS steps Proposed step size: 0.0000379019 New energy: -10089.8745315718 LBFGS step = 0.000037902 Function value and RMS = -10089.8745315718 0.0000176702 after 6025 LBFGS steps Proposed step size: 0.0000429294 New energy: -10089.8745315420 LBFGS step = 0.000042929 Function value and RMS = -10089.8745315420 0.0000218146 after 6026 LBFGS steps Proposed step size: 0.0000827073 New energy: -10089.8745315252 LBFGS step = 0.000082707 Function value and RMS = -10089.8745315252 0.0000301709 after 6027 LBFGS steps Proposed step size: 0.0001514692 New energy: -10089.8745315364 LBFGS step = 0.000151469 Function value and RMS = -10089.8745315364 0.0000619769 after 6028 LBFGS steps Proposed step size: 0.0000468246 New energy: -10089.8745314600 LBFGS step = 0.000046825 Function value and RMS = -10089.8745314600 0.0000164852 after 6029 LBFGS steps Proposed step size: 0.0000083802 New energy: -10089.8745314945 LBFGS step = 0.000008380 Function value and RMS = -10089.8745314945 0.0000154904 after 6030 LBFGS steps Proposed step size: 0.0000143958 New energy: -10089.8745315801 LBFGS step = 0.000014396 Function value and RMS = -10089.8745315801 0.0000205675 after 6031 LBFGS steps Proposed step size: 0.0000602601 New energy: -10089.8745315531 LBFGS step = 0.000060260 Function value and RMS = -10089.8745315531 0.0000362133 after 6032 LBFGS steps Proposed step size: 0.0000935829 New energy: -10089.8745315643 LBFGS step = 0.000093583 Function value and RMS = -10089.8745315643 0.0000265347 after 6033 LBFGS steps Proposed step size: 0.0000345391 New energy: -10089.8745315531 LBFGS step = 0.000034539 Function value and RMS = -10089.8745315531 0.0000166370 after 6034 LBFGS steps Proposed step size: 0.0000628708 New energy: -10089.8745314945 LBFGS step = 0.000062871 Function value and RMS = -10089.8745314945 0.0000218173 after 6035 LBFGS steps Proposed step size: 0.0000410091 New energy: -10089.8745314740 LBFGS step = 0.000041009 Function value and RMS = -10089.8745314740 0.0000301651 after 6036 LBFGS steps Proposed step size: 0.0000437371 New energy: -10089.8745315205 LBFGS step = 0.000043737 Function value and RMS = -10089.8745315205 0.0000253011 after 6037 LBFGS steps Proposed step size: 0.0000980707 New energy: -10089.8745315447 LBFGS step = 0.000098071 Function value and RMS = -10089.8745315447 0.0000541245 after 6038 LBFGS steps Proposed step size: 0.0000072326 New energy: -10089.8745315215 LBFGS step = 0.000007233 Function value and RMS = -10089.8745315215 0.0000201768 after 6039 LBFGS steps Proposed step size: 0.0000015816 New energy: -10089.8745315652 LBFGS step = 0.000001582 Function value and RMS = -10089.8745315652 0.0000181923 after 6040 LBFGS steps Proposed step size: 0.0000485541 New energy: -10089.8745315634 LBFGS step = 0.000048554 Function value and RMS = -10089.8745315634 0.0000240310 after 6041 LBFGS steps Proposed step size: 0.0000924327 New energy: -10089.8745315736 LBFGS step = 0.000092433 Function value and RMS = -10089.8745315736 0.0000616185 after 6042 LBFGS steps Proposed step size: 0.0000015664 New energy: -10089.8745315727 LBFGS step = 0.000001566 Function value and RMS = -10089.8745315727 0.0000208833 after 6043 LBFGS steps Proposed step size: 0.0000238230 New energy: -10089.8745315922 LBFGS step = 0.000023823 Function value and RMS = -10089.8745315922 0.0000153728 after 6044 LBFGS steps Proposed step size: 0.0000594198 New energy: -10089.8745315485 LBFGS step = 0.000059420 Function value and RMS = -10089.8745315485 0.0000217939 after 6045 LBFGS steps Proposed step size: 0.0000569895 New energy: -10089.8745315848 LBFGS step = 0.000056990 Function value and RMS = -10089.8745315848 0.0000241446 after 6046 LBFGS steps Proposed step size: 0.0001365296 New energy: -10089.8745316090 LBFGS step = 0.000136530 Function value and RMS = -10089.8745316090 0.0000825560 after 6047 LBFGS steps Proposed step size: 0.0000049023 New energy: -10089.8745315876 LBFGS step = 0.000004902 Function value and RMS = -10089.8745315876 0.0000215557 after 6048 LBFGS steps Proposed step size: 0.0000066117 New energy: -10089.8745316081 LBFGS step = 0.000006612 Function value and RMS = -10089.8745316081 0.0000138371 after 6049 LBFGS steps Proposed step size: 0.0000213829 New energy: -10089.8745316202 LBFGS step = 0.000021383 Function value and RMS = -10089.8745316202 0.0000187576 after 6050 LBFGS steps Proposed step size: 0.0000486608 New energy: -10089.8745315857 LBFGS step = 0.000048661 Function value and RMS = -10089.8745315857 0.0000229844 after 6051 LBFGS steps Proposed step size: 0.0001426892 New energy: -10089.8745316025 LBFGS step = 0.000142689 Function value and RMS = -10089.8745316025 0.0000812713 after 6052 LBFGS steps Proposed step size: 0.0000059427 New energy: -10089.8745315094 LBFGS step = 0.000005943 Function value and RMS = -10089.8745315094 0.0000171755 after 6053 LBFGS steps Proposed step size: 0.0000074535 New energy: -10089.8745315997 LBFGS step = 0.000007454 Function value and RMS = -10089.8745315997 0.0000146724 after 6054 LBFGS steps Proposed step size: 0.0000373963 New energy: -10089.8745316220 LBFGS step = 0.000037396 Function value and RMS = -10089.8745316220 0.0000194163 after 6055 LBFGS steps Proposed step size: 0.0000638261 New energy: -10089.8745316053 LBFGS step = 0.000063826 Function value and RMS = -10089.8745316053 0.0000486161 after 6056 LBFGS steps Proposed step size: 0.0000304375 New energy: -10089.8745316062 LBFGS step = 0.000030437 Function value and RMS = -10089.8745316062 0.0000220277 after 6057 LBFGS steps Proposed step size: 0.0000296265 New energy: -10089.8745315643 LBFGS step = 0.000029627 Function value and RMS = -10089.8745315643 0.0000165922 after 6058 LBFGS steps Proposed step size: 0.0000337363 New energy: -10089.8745316165 LBFGS step = 0.000033736 Function value and RMS = -10089.8745316165 0.0000194049 after 6059 LBFGS steps Proposed step size: 0.0000633869 New energy: -10089.8745315121 LBFGS step = 0.000063387 Function value and RMS = -10089.8745315121 0.0000297838 after 6060 LBFGS steps Proposed step size: 0.0000975002 New energy: -10089.8745315745 LBFGS step = 0.000097500 Function value and RMS = -10089.8745315745 0.0000311387 after 6061 LBFGS steps Proposed step size: 0.0000051888 New energy: -10089.8745315978 LBFGS step = 0.000005189 Function value and RMS = -10089.8745315978 0.0000169905 after 6062 LBFGS steps Proposed step size: 0.0000108459 New energy: -10089.8745315243 LBFGS step = 0.000010846 Function value and RMS = -10089.8745315243 0.0000193911 after 6063 LBFGS steps Proposed step size: 0.0000286435 New energy: -10089.8745316891 LBFGS step = 0.000028643 Function value and RMS = -10089.8745316891 0.0000246193 after 6064 LBFGS steps Proposed step size: 0.0000762886 New energy: -10089.8745316481 LBFGS step = 0.000076289 Function value and RMS = -10089.8745316481 0.0000252915 after 6065 LBFGS steps Proposed step size: 0.0000516922 New energy: -10089.8745315941 LBFGS step = 0.000051692 Function value and RMS = -10089.8745315941 0.0000241491 after 6066 LBFGS steps Proposed step size: 0.0000402037 New energy: -10089.8745315187 LBFGS step = 0.000040204 Function value and RMS = -10089.8745315187 0.0000211597 after 6067 LBFGS steps Proposed step size: 0.0000379465 New energy: -10089.8745315531 LBFGS step = 0.000037947 Function value and RMS = -10089.8745315531 0.0000220686 after 6068 LBFGS steps Proposed step size: 0.0000652600 New energy: -10089.8745316640 LBFGS step = 0.000065260 Function value and RMS = -10089.8745316640 0.0000415709 after 6069 LBFGS steps Proposed step size: 0.0000244201 New energy: -10089.8745315606 LBFGS step = 0.000024420 Function value and RMS = -10089.8745315606 0.0000188410 after 6070 LBFGS steps Proposed step size: 0.0000106008 New energy: -10089.8745315438 LBFGS step = 0.000010601 Function value and RMS = -10089.8745315438 0.0000161038 after 6071 LBFGS steps Proposed step size: 0.0000255805 New energy: -10089.8745316379 LBFGS step = 0.000025581 Function value and RMS = -10089.8745316379 0.0000191574 after 6072 LBFGS steps Proposed step size: 0.0000650493 New energy: -10089.8745316816 LBFGS step = 0.000065049 Function value and RMS = -10089.8745316816 0.0000441896 after 6073 LBFGS steps Proposed step size: 0.0000244246 New energy: -10089.8745316463 LBFGS step = 0.000024425 Function value and RMS = -10089.8745316463 0.0000199434 after 6074 LBFGS steps Proposed step size: 0.0000281685 New energy: -10089.8745316071 LBFGS step = 0.000028168 Function value and RMS = -10089.8745316071 0.0000160661 after 6075 LBFGS steps Proposed step size: 0.0000335750 New energy: -10089.8745316612 LBFGS step = 0.000033575 Function value and RMS = -10089.8745316612 0.0000197865 after 6076 LBFGS steps Proposed step size: 0.0000553779 New energy: -10089.8745316118 LBFGS step = 0.000055378 Function value and RMS = -10089.8745316118 0.0000286130 after 6077 LBFGS steps Proposed step size: 0.0000894527 New energy: -10089.8745315652 LBFGS step = 0.000089453 Function value and RMS = -10089.8745315652 0.0000330273 after 6078 LBFGS steps Proposed step size: 0.0000042138 New energy: -10089.8745315997 LBFGS step = 0.000004214 Function value and RMS = -10089.8745315997 0.0000160292 after 6079 LBFGS steps Proposed step size: 0.0000029184 New energy: -10089.8745316351 LBFGS step = 0.000002918 Function value and RMS = -10089.8745316351 0.0000188269 after 6080 LBFGS steps Proposed step size: 0.0000229667 New energy: -10089.8745316491 LBFGS step = 0.000022967 Function value and RMS = -10089.8745316491 0.0000224203 after 6081 LBFGS steps Proposed step size: 0.0000812803 New energy: -10089.8745316137 LBFGS step = 0.000081280 Function value and RMS = -10089.8745316137 0.0000569699 after 6082 LBFGS steps Proposed step size: 0.0000341329 New energy: -10089.8745315839 LBFGS step = 0.000034133 Function value and RMS = -10089.8745315839 0.0000186728 after 6083 LBFGS steps Proposed step size: 0.0000234920 New energy: -10089.8745316565 LBFGS step = 0.000023492 Function value and RMS = -10089.8745316565 0.0000158430 after 6084 LBFGS steps Proposed step size: 0.0000463706 New energy: -10089.8745315922 LBFGS step = 0.000046371 Function value and RMS = -10089.8745315922 0.0000208037 after 6085 LBFGS steps Proposed step size: 0.0000624889 New energy: -10089.8745316043 LBFGS step = 0.000062489 Function value and RMS = -10089.8745316043 0.0000356458 after 6086 LBFGS steps Proposed step size: 0.0000554059 New energy: -10089.8745316369 LBFGS step = 0.000055406 Function value and RMS = -10089.8745316369 0.0000216200 after 6087 LBFGS steps Proposed step size: 0.0000218021 New energy: -10089.8745316975 LBFGS step = 0.000021802 Function value and RMS = -10089.8745316975 0.0000171893 after 6088 LBFGS steps Proposed step size: 0.0000340502 New energy: -10089.8745316062 LBFGS step = 0.000034050 Function value and RMS = -10089.8745316062 0.0000303468 after 6089 LBFGS steps Proposed step size: 0.0000311370 New energy: -10089.8745316807 LBFGS step = 0.000031137 Function value and RMS = -10089.8745316807 0.0000270507 after 6090 LBFGS steps Proposed step size: 0.0000271610 New energy: -10089.8745316314 LBFGS step = 0.000027161 Function value and RMS = -10089.8745316314 0.0000210289 after 6091 LBFGS steps Proposed step size: 0.0000822840 New energy: -10089.8745316556 LBFGS step = 0.000082284 Function value and RMS = -10089.8745316556 0.0000298261 after 6092 LBFGS steps Proposed step size: 0.0000465194 New energy: -10089.8745316369 LBFGS step = 0.000046519 Function value and RMS = -10089.8745316369 0.0000308170 after 6093 LBFGS steps Proposed step size: 0.0000016494 New energy: -10089.8745316537 LBFGS step = 0.000001649 Function value and RMS = -10089.8745316537 0.0000208056 after 6094 LBFGS steps Proposed step size: 0.0000311398 New energy: -10089.8745317077 LBFGS step = 0.000031140 Function value and RMS = -10089.8745317077 0.0000169136 after 6095 LBFGS steps Proposed step size: 0.0000276038 New energy: -10089.8745316127 LBFGS step = 0.000027604 Function value and RMS = -10089.8745316127 0.0000197896 after 6096 LBFGS steps Proposed step size: 0.0000970226 New energy: -10089.8745316071 LBFGS step = 0.000097023 Function value and RMS = -10089.8745316071 0.0000511918 after 6097 LBFGS steps Proposed step size: 0.0000164269 New energy: -10089.8745316528 LBFGS step = 0.000016427 Function value and RMS = -10089.8745316528 0.0000165223 after 6098 LBFGS steps Proposed step size: 0.0000040943 New energy: -10089.8745316835 LBFGS step = 0.000004094 Function value and RMS = -10089.8745316835 0.0000155591 after 6099 LBFGS steps Proposed step size: 0.0000262837 New energy: -10089.8745316407 LBFGS step = 0.000026284 Function value and RMS = -10089.8745316407 0.0000190612 after 6100 LBFGS steps Proposed step size: 0.0000651537 New energy: -10089.8745316286 LBFGS step = 0.000065154 Function value and RMS = -10089.8745316286 0.0000610619 after 6101 LBFGS steps Proposed step size: 0.0000044594 New energy: -10089.8745316099 LBFGS step = 0.000004459 Function value and RMS = -10089.8745316099 0.0000195280 after 6102 LBFGS steps Proposed step size: 0.0000143805 New energy: -10089.8745315885 LBFGS step = 0.000014381 Function value and RMS = -10089.8745315885 0.0000133057 after 6103 LBFGS steps Proposed step size: 0.0000327104 New energy: -10089.8745315922 LBFGS step = 0.000032710 Function value and RMS = -10089.8745315922 0.0000170813 after 6104 LBFGS steps Proposed step size: 0.0000371917 New energy: -10089.8745317226 LBFGS step = 0.000037192 Function value and RMS = -10089.8745317226 0.0000184284 after 6105 LBFGS steps Proposed step size: 0.0001057513 New energy: -10089.8745316919 LBFGS step = 0.000105751 Function value and RMS = -10089.8745316919 0.0000826875 after 6106 LBFGS steps Proposed step size: 0.0000155013 New energy: -10089.8745315596 LBFGS step = 0.000015501 Function value and RMS = -10089.8745315596 0.0000173267 after 6107 LBFGS steps Proposed step size: 0.0000019681 New energy: -10089.8745316062 LBFGS step = 0.000001968 Function value and RMS = -10089.8745316062 0.0000126878 after 6108 LBFGS steps Proposed step size: 0.0000241708 New energy: -10089.8745315978 LBFGS step = 0.000024171 Function value and RMS = -10089.8745315978 0.0000167871 after 6109 LBFGS steps Proposed step size: 0.0000430832 New energy: -10089.8745316416 LBFGS step = 0.000043083 Function value and RMS = -10089.8745316416 0.0000218228 after 6110 LBFGS steps Proposed step size: 0.0001140734 New energy: -10089.8745315857 LBFGS step = 0.000114073 Function value and RMS = -10089.8745315857 0.0000500091 after 6111 LBFGS steps Proposed step size: 0.0000055189 New energy: -10089.8745316910 LBFGS step = 0.000005519 Function value and RMS = -10089.8745316910 0.0000158943 after 6112 LBFGS steps Proposed step size: 0.0000049257 New energy: -10089.8745316612 LBFGS step = 0.000004926 Function value and RMS = -10089.8745316612 0.0000152465 after 6113 LBFGS steps Proposed step size: 0.0000289113 New energy: -10089.8745316779 LBFGS step = 0.000028911 Function value and RMS = -10089.8745316779 0.0000213504 after 6114 LBFGS steps Proposed step size: 0.0000546704 New energy: -10089.8745316705 LBFGS step = 0.000054670 Function value and RMS = -10089.8745316705 0.0000490523 after 6115 LBFGS steps Proposed step size: 0.0000275627 New energy: -10089.8745316649 LBFGS step = 0.000027563 Function value and RMS = -10089.8745316649 0.0000208200 after 6116 LBFGS steps Proposed step size: 0.0000287299 New energy: -10089.8745316649 LBFGS step = 0.000028730 Function value and RMS = -10089.8745316649 0.0000154005 after 6117 LBFGS steps Proposed step size: 0.0000332931 New energy: -10089.8745316695 LBFGS step = 0.000033293 Function value and RMS = -10089.8745316695 0.0000188712 after 6118 LBFGS steps Proposed step size: 0.0000544422 New energy: -10089.8745317301 LBFGS step = 0.000054442 Function value and RMS = -10089.8745317301 0.0000220174 after 6119 LBFGS steps Proposed step size: 0.0001046061 New energy: -10089.8745316789 LBFGS step = 0.000104606 Function value and RMS = -10089.8745316789 0.0000758829 after 6120 LBFGS steps Proposed step size: 0.0000174456 New energy: -10089.8745317068 LBFGS step = 0.000017446 Function value and RMS = -10089.8745317068 0.0000167781 after 6121 LBFGS steps Proposed step size: 0.0000026052 New energy: -10089.8745317291 LBFGS step = 0.000002605 Function value and RMS = -10089.8745317291 0.0000136184 after 6122 LBFGS steps Proposed step size: 0.0000183218 New energy: -10089.8745316584 LBFGS step = 0.000018322 Function value and RMS = -10089.8745316584 0.0000184774 after 6123 LBFGS steps Proposed step size: 0.0000422988 New energy: -10089.8745316770 LBFGS step = 0.000042299 Function value and RMS = -10089.8745316770 0.0000240530 after 6124 LBFGS steps Proposed step size: 0.0001006016 New energy: -10089.8745316248 LBFGS step = 0.000100602 Function value and RMS = -10089.8745316248 0.0000437478 after 6125 LBFGS steps Proposed step size: 0.0000022444 New energy: -10089.8745316816 LBFGS step = 0.000002244 Function value and RMS = -10089.8745316816 0.0000146450 after 6126 LBFGS steps Proposed step size: 0.0000092940 New energy: -10089.8745316574 LBFGS step = 0.000009294 Function value and RMS = -10089.8745316574 0.0000149434 after 6127 LBFGS steps Proposed step size: 0.0000274035 New energy: -10089.8745316276 LBFGS step = 0.000027403 Function value and RMS = -10089.8745316276 0.0000195204 after 6128 LBFGS steps Proposed step size: 0.0000536625 New energy: -10089.8745316546 LBFGS step = 0.000053662 Function value and RMS = -10089.8745316546 0.0000372095 after 6129 LBFGS steps Proposed step size: 0.0000476413 New energy: -10089.8745316584 LBFGS step = 0.000047641 Function value and RMS = -10089.8745316584 0.0000187464 after 6130 LBFGS steps Proposed step size: 0.0000227887 New energy: -10089.8745317040 LBFGS step = 0.000022789 Function value and RMS = -10089.8745317040 0.0000147426 after 6131 LBFGS steps Proposed step size: 0.0000322462 New energy: -10089.8745317310 LBFGS step = 0.000032246 Function value and RMS = -10089.8745317310 0.0000211111 after 6132 LBFGS steps Proposed step size: 0.0000467945 New energy: -10089.8745317077 LBFGS step = 0.000046795 Function value and RMS = -10089.8745317077 0.0000320136 after 6133 LBFGS steps Proposed step size: 0.0000257688 New energy: -10089.8745316360 LBFGS step = 0.000025769 Function value and RMS = -10089.8745316360 0.0000208529 after 6134 LBFGS steps Proposed step size: 0.0000510272 New energy: -10089.8745317077 LBFGS step = 0.000051027 Function value and RMS = -10089.8745317077 0.0000180581 after 6135 LBFGS steps Proposed step size: 0.0000367557 New energy: -10089.8745316928 LBFGS step = 0.000036756 Function value and RMS = -10089.8745316928 0.0000262944 after 6136 LBFGS steps Proposed step size: 0.0000555176 New energy: -10089.8745316835 LBFGS step = 0.000055518 Function value and RMS = -10089.8745316835 0.0000233433 after 6137 LBFGS steps Proposed step size: 0.0000570995 New energy: -10089.8745316751 LBFGS step = 0.000057100 Function value and RMS = -10089.8745316751 0.0000246453 after 6138 LBFGS steps Proposed step size: 0.0000658607 New energy: -10089.8745316695 LBFGS step = 0.000065861 Function value and RMS = -10089.8745316695 0.0000336855 after 6139 LBFGS steps Proposed step size: 0.0000052562 New energy: -10089.8745317766 LBFGS step = 0.000005256 Function value and RMS = -10089.8745317766 0.0000175286 after 6140 LBFGS steps Proposed step size: 0.0000021436 New energy: -10089.8745317021 LBFGS step = 0.000002144 Function value and RMS = -10089.8745317021 0.0000179691 after 6141 LBFGS steps Proposed step size: 0.0000294439 New energy: -10089.8745317059 LBFGS step = 0.000029444 Function value and RMS = -10089.8745317059 0.0000213660 after 6142 LBFGS steps Proposed step size: 0.0000725017 New energy: -10089.8745317208 LBFGS step = 0.000072502 Function value and RMS = -10089.8745317208 0.0000513104 after 6143 LBFGS steps Proposed step size: 0.0000281257 New energy: -10089.8745316938 LBFGS step = 0.000028126 Function value and RMS = -10089.8745316938 0.0000192016 after 6144 LBFGS steps Proposed step size: 0.0000273274 New energy: -10089.8745317208 LBFGS step = 0.000027327 Function value and RMS = -10089.8745317208 0.0000152188 after 6145 LBFGS steps Proposed step size: 0.0000428097 New energy: -10089.8745317357 LBFGS step = 0.000042810 Function value and RMS = -10089.8745317357 0.0000192949 after 6146 LBFGS steps Proposed step size: 0.0000486608 New energy: -10089.8745317170 LBFGS step = 0.000048661 Function value and RMS = -10089.8745317170 0.0000221715 after 6147 LBFGS steps Proposed step size: 0.0001068083 New energy: -10089.8745316630 LBFGS step = 0.000106808 Function value and RMS = -10089.8745316630 0.0000687895 after 6148 LBFGS steps Proposed step size: 0.0000317166 New energy: -10089.8745317012 LBFGS step = 0.000031717 Function value and RMS = -10089.8745317012 0.0000155704 after 6149 LBFGS steps Proposed step size: 0.0000071599 New energy: -10089.8745316723 LBFGS step = 0.000007160 Function value and RMS = -10089.8745316723 0.0000133893 after 6150 LBFGS steps Proposed step size: 0.0000127086 New energy: -10089.8745316211 LBFGS step = 0.000012709 Function value and RMS = -10089.8745316211 0.0000176713 after 6151 LBFGS steps Proposed step size: 0.0000397762 New energy: -10089.8745317422 LBFGS step = 0.000039776 Function value and RMS = -10089.8745317422 0.0000269346 after 6152 LBFGS steps Proposed step size: 0.0000836604 New energy: -10089.8745317245 LBFGS step = 0.000083660 Function value and RMS = -10089.8745317245 0.0000221275 after 6153 LBFGS steps Proposed step size: 0.0000348403 New energy: -10089.8745317413 LBFGS step = 0.000034840 Function value and RMS = -10089.8745317413 0.0000155319 after 6154 LBFGS steps Proposed step size: 0.0000532741 New energy: -10089.8745317664 LBFGS step = 0.000053274 Function value and RMS = -10089.8745317664 0.0000216539 after 6155 LBFGS steps Proposed step size: 0.0000348454 New energy: -10089.8745316677 LBFGS step = 0.000034845 Function value and RMS = -10089.8745316677 0.0000280520 after 6156 LBFGS steps Proposed step size: 0.0000217584 New energy: -10089.8745317031 LBFGS step = 0.000021758 Function value and RMS = -10089.8745317031 0.0000209983 after 6157 LBFGS steps Proposed step size: 0.0000522794 New energy: -10089.8745316938 LBFGS step = 0.000052279 Function value and RMS = -10089.8745316938 0.0000303030 after 6158 LBFGS steps Proposed step size: 0.0000329954 New energy: -10089.8745317645 LBFGS step = 0.000032995 Function value and RMS = -10089.8745317645 0.0000280321 after 6159 LBFGS steps Proposed step size: 0.0000060302 New energy: -10089.8745317841 LBFGS step = 0.000006030 Function value and RMS = -10089.8745317841 0.0000192249 after 6160 LBFGS steps Proposed step size: 0.0000530577 New energy: -10089.8745316956 LBFGS step = 0.000053058 Function value and RMS = -10089.8745316956 0.0000161059 after 6161 LBFGS steps Proposed step size: 0.0000402712 New energy: -10089.8745316640 LBFGS step = 0.000040271 Function value and RMS = -10089.8745316640 0.0000194801 after 6162 LBFGS steps Proposed step size: 0.0001160300 New energy: -10089.8745317291 LBFGS step = 0.000116030 Function value and RMS = -10089.8745317291 0.0000416726 after 6163 LBFGS steps Proposed step size: 0.0000098773 New energy: -10089.8745317170 LBFGS step = 0.000009877 Function value and RMS = -10089.8745317170 0.0000166023 after 6164 LBFGS steps Proposed step size: 0.0000093212 New energy: -10089.8745317031 LBFGS step = 0.000009321 Function value and RMS = -10089.8745317031 0.0000162316 after 6165 LBFGS steps Proposed step size: 0.0000079040 New energy: -10089.8745316574 LBFGS step = 0.000007904 Function value and RMS = -10089.8745316574 0.0000196185 after 6166 LBFGS steps Proposed step size: 0.0000583669 New energy: -10089.8745317459 LBFGS step = 0.000058367 Function value and RMS = -10089.8745317459 0.0000597346 after 6167 LBFGS steps Proposed step size: 0.0000040784 New energy: -10089.8745317394 LBFGS step = 0.000004078 Function value and RMS = -10089.8745317394 0.0000198214 after 6168 LBFGS steps Proposed step size: 0.0000240431 New energy: -10089.8745317394 LBFGS step = 0.000024043 Function value and RMS = -10089.8745317394 0.0000132896 after 6169 LBFGS steps Proposed step size: 0.0000514237 New energy: -10089.8745317180 LBFGS step = 0.000051424 Function value and RMS = -10089.8745317180 0.0000187227 after 6170 LBFGS steps Proposed step size: 0.0000513809 New energy: -10089.8745317422 LBFGS step = 0.000051381 Function value and RMS = -10089.8745317422 0.0000212680 after 6171 LBFGS steps Proposed step size: 0.0001532335 New energy: -10089.8745317431 LBFGS step = 0.000153234 Function value and RMS = -10089.8745317431 0.0000795726 after 6172 LBFGS steps Proposed step size: 0.0000336118 New energy: -10089.8745316807 LBFGS step = 0.000033612 Function value and RMS = -10089.8745316807 0.0000173994 after 6173 LBFGS steps Proposed step size: 0.0000107345 New energy: -10089.8745316966 LBFGS step = 0.000010735 Function value and RMS = -10089.8745316966 0.0000138245 after 6174 LBFGS steps Proposed step size: 0.0000142545 New energy: -10089.8745317701 LBFGS step = 0.000014254 Function value and RMS = -10089.8745317701 0.0000183609 after 6175 LBFGS steps Proposed step size: 0.0000522387 New energy: -10089.8745317198 LBFGS step = 0.000052239 Function value and RMS = -10089.8745317198 0.0000353599 after 6176 LBFGS steps Proposed step size: 0.0000686904 New energy: -10089.8745316928 LBFGS step = 0.000068690 Function value and RMS = -10089.8745316928 0.0000215350 after 6177 LBFGS steps Proposed step size: 0.0000649705 New energy: -10089.8745317124 LBFGS step = 0.000064971 Function value and RMS = -10089.8745317124 0.0000160297 after 6178 LBFGS steps Proposed step size: 0.0000777206 New energy: -10089.8745317506 LBFGS step = 0.000077721 Function value and RMS = -10089.8745317506 0.0000245019 after 6179 LBFGS steps Proposed step size: 0.0000683971 New energy: -10089.8745317431 LBFGS step = 0.000068397 Function value and RMS = -10089.8745317431 0.0000290483 after 6180 LBFGS steps Proposed step size: 0.0000075748 New energy: -10089.8745317664 LBFGS step = 0.000007575 Function value and RMS = -10089.8745317664 0.0000193785 after 6181 LBFGS steps Proposed step size: 0.0000106077 New energy: -10089.8745317347 LBFGS step = 0.000010608 Function value and RMS = -10089.8745317347 0.0000193662 after 6182 LBFGS steps Proposed step size: 0.0000283693 New energy: -10089.8745317440 LBFGS step = 0.000028369 Function value and RMS = -10089.8745317440 0.0000235312 after 6183 LBFGS steps Proposed step size: 0.0000445950 New energy: -10089.8745317822 LBFGS step = 0.000044595 Function value and RMS = -10089.8745317822 0.0000220487 after 6184 LBFGS steps Proposed step size: 0.0001331660 New energy: -10089.8745317794 LBFGS step = 0.000133166 Function value and RMS = -10089.8745317794 0.0000771543 after 6185 LBFGS steps Proposed step size: 0.0000038066 New energy: -10089.8745317999 LBFGS step = 0.000003807 Function value and RMS = -10089.8745317999 0.0000175050 after 6186 LBFGS steps Proposed step size: 0.0000045379 New energy: -10089.8745317115 LBFGS step = 0.000004538 Function value and RMS = -10089.8745317115 0.0000136749 after 6187 LBFGS steps Proposed step size: 0.0000207047 New energy: -10089.8745317813 LBFGS step = 0.000020705 Function value and RMS = -10089.8745317813 0.0000182838 after 6188 LBFGS steps Proposed step size: 0.0000425205 New energy: -10089.8745317347 LBFGS step = 0.000042520 Function value and RMS = -10089.8745317347 0.0000339588 after 6189 LBFGS steps Proposed step size: 0.0000450457 New energy: -10089.8745317254 LBFGS step = 0.000045046 Function value and RMS = -10089.8745317254 0.0000204801 after 6190 LBFGS steps Proposed step size: 0.0000487343 New energy: -10089.8745318661 LBFGS step = 0.000048734 Function value and RMS = -10089.8745318661 0.0000167521 after 6191 LBFGS steps Proposed step size: 0.0000488559 New energy: -10089.8745317198 LBFGS step = 0.000048856 Function value and RMS = -10089.8745317198 0.0000230493 after 6192 LBFGS steps Proposed step size: 0.0000363034 New energy: -10089.8745317850 LBFGS step = 0.000036303 Function value and RMS = -10089.8745317850 0.0000219505 after 6193 LBFGS steps Proposed step size: 0.0000364585 New energy: -10089.8745317450 LBFGS step = 0.000036458 Function value and RMS = -10089.8745317450 0.0000196438 after 6194 LBFGS steps Proposed step size: 0.0000475006 New energy: -10089.8745317580 LBFGS step = 0.000047501 Function value and RMS = -10089.8745317580 0.0000382843 after 6195 LBFGS steps Proposed step size: 0.0000077166 New energy: -10089.8745318279 LBFGS step = 0.000007717 Function value and RMS = -10089.8745318279 0.0000203753 after 6196 LBFGS steps Proposed step size: 0.0000209821 New energy: -10089.8745317338 LBFGS step = 0.000020982 Function value and RMS = -10089.8745317338 0.0000190088 after 6197 LBFGS steps Proposed step size: 0.0000451316 New energy: -10089.8745317245 LBFGS step = 0.000045132 Function value and RMS = -10089.8745317245 0.0000222899 after 6198 LBFGS steps Proposed step size: 0.0000980694 New energy: -10089.8745318241 LBFGS step = 0.000098069 Function value and RMS = -10089.8745318241 0.0000530216 after 6199 LBFGS steps Proposed step size: 0.0000226882 New energy: -10089.8745317655 LBFGS step = 0.000022688 Function value and RMS = -10089.8745317655 0.0000199907 after 6200 LBFGS steps Proposed step size: 0.0000188420 New energy: -10089.8745318418 LBFGS step = 0.000018842 Function value and RMS = -10089.8745318418 0.0000153527 after 6201 LBFGS steps Proposed step size: 0.0000325333 New energy: -10089.8745317273 LBFGS step = 0.000032533 Function value and RMS = -10089.8745317273 0.0000186943 after 6202 LBFGS steps Proposed step size: 0.0000458307 New energy: -10089.8745317394 LBFGS step = 0.000045831 Function value and RMS = -10089.8745317394 0.0000217663 after 6203 LBFGS steps Proposed step size: 0.0001267508 New energy: -10089.8745318055 LBFGS step = 0.000126751 Function value and RMS = -10089.8745318055 0.0000683488 after 6204 LBFGS steps Proposed step size: 0.0000311824 New energy: -10089.8745318092 LBFGS step = 0.000031182 Function value and RMS = -10089.8745318092 0.0000154780 after 6205 LBFGS steps Proposed step size: 0.0000025310 New energy: -10089.8745317152 LBFGS step = 0.000002531 Function value and RMS = -10089.8745317152 0.0000132915 after 6206 LBFGS steps Proposed step size: 0.0000234446 New energy: -10089.8745317897 LBFGS step = 0.000023445 Function value and RMS = -10089.8745317897 0.0000174487 after 6207 LBFGS steps Proposed step size: 0.0000510422 New energy: -10089.8745317645 LBFGS step = 0.000051042 Function value and RMS = -10089.8745317645 0.0000325112 after 6208 LBFGS steps Proposed step size: 0.0000658739 New energy: -10089.8745317785 LBFGS step = 0.000065874 Function value and RMS = -10089.8745317785 0.0000195954 after 6209 LBFGS steps Proposed step size: 0.0000417900 New energy: -10089.8745316882 LBFGS step = 0.000041790 Function value and RMS = -10089.8745316882 0.0000152447 after 6210 LBFGS steps Proposed step size: 0.0000687455 New energy: -10089.8745317347 LBFGS step = 0.000068745 Function value and RMS = -10089.8745317347 0.0000267952 after 6211 LBFGS steps Proposed step size: 0.0000451924 New energy: -10089.8745317208 LBFGS step = 0.000045192 Function value and RMS = -10089.8745317208 0.0000274097 after 6212 LBFGS steps Proposed step size: 0.0000083351 New energy: -10089.8745317943 LBFGS step = 0.000008335 Function value and RMS = -10089.8745317943 0.0000193435 after 6213 LBFGS steps Proposed step size: 0.0000317388 New energy: -10089.8745317524 LBFGS step = 0.000031739 Function value and RMS = -10089.8745317524 0.0000216578 after 6214 LBFGS steps Proposed step size: 0.0000297488 New energy: -10089.8745318195 LBFGS step = 0.000029749 Function value and RMS = -10089.8745318195 0.0000277361 after 6215 LBFGS steps Proposed step size: 0.0000247130 New energy: -10089.8745318046 LBFGS step = 0.000024713 Function value and RMS = -10089.8745318046 0.0000236023 after 6216 LBFGS steps Proposed step size: 0.0001159887 New energy: -10089.8745317878 LBFGS step = 0.000115989 Function value and RMS = -10089.8745317878 0.0000417286 after 6217 LBFGS steps Proposed step size: 0.0000388938 New energy: -10089.8745318335 LBFGS step = 0.000038894 Function value and RMS = -10089.8745318335 0.0000289699 after 6218 LBFGS steps Proposed step size: 0.0000177819 New energy: -10089.8745318223 LBFGS step = 0.000017782 Function value and RMS = -10089.8745318223 0.0000163500 after 6219 LBFGS steps Proposed step size: 0.0000026217 New energy: -10089.8745318046 LBFGS step = 0.000002622 Function value and RMS = -10089.8745318046 0.0000128477 after 6220 LBFGS steps Proposed step size: 0.0000314174 New energy: -10089.8745317794 LBFGS step = 0.000031417 Function value and RMS = -10089.8745317794 0.0000194030 after 6221 LBFGS steps Proposed step size: 0.0000558191 New energy: -10089.8745318046 LBFGS step = 0.000055819 Function value and RMS = -10089.8745318046 0.0000288538 after 6222 LBFGS steps Proposed step size: 0.0001065808 New energy: -10089.8745318120 LBFGS step = 0.000106581 Function value and RMS = -10089.8745318120 0.0000245516 after 6223 LBFGS steps Proposed step size: 0.0000098815 New energy: -10089.8745317813 LBFGS step = 0.000009882 Function value and RMS = -10089.8745317813 0.0000133117 after 6224 LBFGS steps Proposed step size: 0.0000166769 New energy: -10089.8745318083 LBFGS step = 0.000016677 Function value and RMS = -10089.8745318083 0.0000172244 after 6225 LBFGS steps Proposed step size: 0.0000272094 New energy: -10089.8745318055 LBFGS step = 0.000027209 Function value and RMS = -10089.8745318055 0.0000214012 after 6226 LBFGS steps Proposed step size: 0.0000529093 New energy: -10089.8745318139 LBFGS step = 0.000052909 Function value and RMS = -10089.8745318139 0.0000281147 after 6227 LBFGS steps Proposed step size: 0.0000237956 New energy: -10089.8745318437 LBFGS step = 0.000023796 Function value and RMS = -10089.8745318437 0.0000179362 after 6228 LBFGS steps Proposed step size: 0.0000162415 New energy: -10089.8745318428 LBFGS step = 0.000016242 Function value and RMS = -10089.8745318428 0.0000165162 after 6229 LBFGS steps Proposed step size: 0.0000245164 New energy: -10089.8745317981 LBFGS step = 0.000024516 Function value and RMS = -10089.8745317981 0.0000188769 after 6230 LBFGS steps Proposed step size: 0.0000512861 New energy: -10089.8745317636 LBFGS step = 0.000051286 Function value and RMS = -10089.8745317636 0.0000346585 after 6231 LBFGS steps Proposed step size: 0.0000283998 New energy: -10089.8745317804 LBFGS step = 0.000028400 Function value and RMS = -10089.8745317804 0.0000174552 after 6232 LBFGS steps Proposed step size: 0.0000212113 New energy: -10089.8745317915 LBFGS step = 0.000021211 Function value and RMS = -10089.8745317915 0.0000139301 after 6233 LBFGS steps Proposed step size: 0.0000197832 New energy: -10089.8745317869 LBFGS step = 0.000019783 Function value and RMS = -10089.8745317869 0.0000175206 after 6234 LBFGS steps Proposed step size: 0.0000491994 New energy: -10089.8745317804 LBFGS step = 0.000049199 Function value and RMS = -10089.8745317804 0.0000319539 after 6235 LBFGS steps Proposed step size: 0.0000176627 New energy: -10089.8745318335 LBFGS step = 0.000017663 Function value and RMS = -10089.8745318335 0.0000165240 after 6236 LBFGS steps Proposed step size: 0.0000114178 New energy: -10089.8745318456 LBFGS step = 0.000011418 Function value and RMS = -10089.8745318456 0.0000136059 after 6237 LBFGS steps Proposed step size: 0.0000194863 New energy: -10089.8745318521 LBFGS step = 0.000019486 Function value and RMS = -10089.8745318521 0.0000170878 after 6238 LBFGS steps Proposed step size: 0.0000321307 New energy: -10089.8745318716 LBFGS step = 0.000032131 Function value and RMS = -10089.8745318716 0.0000276642 after 6239 LBFGS steps Proposed step size: 0.0000243543 New energy: -10089.8745318241 LBFGS step = 0.000024354 Function value and RMS = -10089.8745318241 0.0000161285 after 6240 LBFGS steps Proposed step size: 0.0000261067 New energy: -10089.8745318167 LBFGS step = 0.000026107 Function value and RMS = -10089.8745318167 0.0000135017 after 6241 LBFGS steps Proposed step size: 0.0000219882 New energy: -10089.8745318316 LBFGS step = 0.000021988 Function value and RMS = -10089.8745318316 0.0000165808 after 6242 LBFGS steps Proposed step size: 0.0000429755 New energy: -10089.8745318372 LBFGS step = 0.000042976 Function value and RMS = -10089.8745318372 0.0000261661 after 6243 LBFGS steps Proposed step size: 0.0000171665 New energy: -10089.8745318502 LBFGS step = 0.000017167 Function value and RMS = -10089.8745318502 0.0000157095 after 6244 LBFGS steps Proposed step size: 0.0000125553 New energy: -10089.8745318213 LBFGS step = 0.000012555 Function value and RMS = -10089.8745318213 0.0000141907 after 6245 LBFGS steps Proposed step size: 0.0000170874 New energy: -10089.8745318800 LBFGS step = 0.000017087 Function value and RMS = -10089.8745318800 0.0000176042 after 6246 LBFGS steps Proposed step size: 0.0000345761 New energy: -10089.8745318009 LBFGS step = 0.000034576 Function value and RMS = -10089.8745318009 0.0000268886 after 6247 LBFGS steps Proposed step size: 0.0000165729 New energy: -10089.8745318484 LBFGS step = 0.000016573 Function value and RMS = -10089.8745318484 0.0000158321 after 6248 LBFGS steps Proposed step size: 0.0000226908 New energy: -10089.8745318139 LBFGS step = 0.000022691 Function value and RMS = -10089.8745318139 0.0000146493 after 6249 LBFGS steps Proposed step size: 0.0000195475 New energy: -10089.8745318633 LBFGS step = 0.000019548 Function value and RMS = -10089.8745318633 0.0000182018 after 6250 LBFGS steps Proposed step size: 0.0000392873 New energy: -10089.8745318158 LBFGS step = 0.000039287 Function value and RMS = -10089.8745318158 0.0000226064 after 6251 LBFGS steps Proposed step size: 0.0000188148 New energy: -10089.8745317739 LBFGS step = 0.000018815 Function value and RMS = -10089.8745317739 0.0000162623 after 6252 LBFGS steps Proposed step size: 0.0000131656 New energy: -10089.8745318595 LBFGS step = 0.000013166 Function value and RMS = -10089.8745318595 0.0000150310 after 6253 LBFGS steps Proposed step size: 0.0000149518 New energy: -10089.8745318484 LBFGS step = 0.000014952 Function value and RMS = -10089.8745318484 0.0000176458 after 6254 LBFGS steps Proposed step size: 0.0000297218 New energy: -10089.8745318381 LBFGS step = 0.000029722 Function value and RMS = -10089.8745318381 0.0000212792 after 6255 LBFGS steps Proposed step size: 0.0000365667 New energy: -10089.8745318232 LBFGS step = 0.000036567 Function value and RMS = -10089.8745318232 0.0000206422 after 6256 LBFGS steps Proposed step size: 0.0000246606 New energy: -10089.8745317925 LBFGS step = 0.000024661 Function value and RMS = -10089.8745317925 0.0000149458 after 6257 LBFGS steps Proposed step size: 0.0000256479 New energy: -10089.8745318390 LBFGS step = 0.000025648 Function value and RMS = -10089.8745318390 0.0000167889 after 6258 LBFGS steps Proposed step size: 0.0000412709 New energy: -10089.8745319685 LBFGS step = 0.000041271 Function value and RMS = -10089.8745319685 0.0000292099 after 6259 LBFGS steps Proposed step size: 0.0000213906 New energy: -10089.8745317953 LBFGS step = 0.000021391 Function value and RMS = -10089.8745317953 0.0000166172 after 6260 LBFGS steps Proposed step size: 0.0000208345 New energy: -10089.8745318186 LBFGS step = 0.000020835 Function value and RMS = -10089.8745318186 0.0000154562 after 6261 LBFGS steps Proposed step size: 0.0000248446 New energy: -10089.8745318484 LBFGS step = 0.000024845 Function value and RMS = -10089.8745318484 0.0000202941 after 6262 LBFGS steps Proposed step size: 0.0000469595 New energy: -10089.8745318037 LBFGS step = 0.000046960 Function value and RMS = -10089.8745318037 0.0000226998 after 6263 LBFGS steps Proposed step size: 0.0000278260 New energy: -10089.8745318092 LBFGS step = 0.000027826 Function value and RMS = -10089.8745318092 0.0000169748 after 6264 LBFGS steps Proposed step size: 0.0000292965 New energy: -10089.8745318139 LBFGS step = 0.000029296 Function value and RMS = -10089.8745318139 0.0000172072 after 6265 LBFGS steps Proposed step size: 0.0000211434 New energy: -10089.8745318251 LBFGS step = 0.000021143 Function value and RMS = -10089.8745318251 0.0000188852 after 6266 LBFGS steps Proposed step size: 0.0000270497 New energy: -10089.8745318521 LBFGS step = 0.000027050 Function value and RMS = -10089.8745318521 0.0000163762 after 6267 LBFGS steps Proposed step size: 0.0000493981 New energy: -10089.8745318986 LBFGS step = 0.000049398 Function value and RMS = -10089.8745318986 0.0000347198 after 6268 LBFGS steps Proposed step size: 0.0000077900 New energy: -10089.8745318577 LBFGS step = 0.000007790 Function value and RMS = -10089.8745318577 0.0000147902 after 6269 LBFGS steps Proposed step size: 0.0000047893 New energy: -10089.8745318623 LBFGS step = 0.000004789 Function value and RMS = -10089.8745318623 0.0000144660 after 6270 LBFGS steps Proposed step size: 0.0000220796 New energy: -10089.8745318782 LBFGS step = 0.000022080 Function value and RMS = -10089.8745318782 0.0000176053 after 6271 LBFGS steps Proposed step size: 0.0000400730 New energy: -10089.8745318819 LBFGS step = 0.000040073 Function value and RMS = -10089.8745318819 0.0000309306 after 6272 LBFGS steps Proposed step size: 0.0000387147 New energy: -10089.8745318390 LBFGS step = 0.000038715 Function value and RMS = -10089.8745318390 0.0000160784 after 6273 LBFGS steps Proposed step size: 0.0000225350 New energy: -10089.8745318362 LBFGS step = 0.000022535 Function value and RMS = -10089.8745318362 0.0000130914 after 6274 LBFGS steps Proposed step size: 0.0000308368 New energy: -10089.8745318335 LBFGS step = 0.000030837 Function value and RMS = -10089.8745318335 0.0000209010 after 6275 LBFGS steps Proposed step size: 0.0000289425 New energy: -10089.8745318819 LBFGS step = 0.000028942 Function value and RMS = -10089.8745318819 0.0000223780 after 6276 LBFGS steps Proposed step size: 0.0000146427 New energy: -10089.8745318623 LBFGS step = 0.000014643 Function value and RMS = -10089.8745318623 0.0000158045 after 6277 LBFGS steps Proposed step size: 0.0000315434 New energy: -10089.8745317413 LBFGS step = 0.000031543 Function value and RMS = -10089.8745317413 0.0000185235 after 6278 LBFGS steps Proposed step size: 0.0000241472 New energy: -10089.8745318586 LBFGS step = 0.000024147 Function value and RMS = -10089.8745318586 0.0000239091 after 6279 LBFGS steps Proposed step size: 0.0000126108 New energy: -10089.8745318428 LBFGS step = 0.000012611 Function value and RMS = -10089.8745318428 0.0000180715 after 6280 LBFGS steps Proposed step size: 0.0000536004 New energy: -10089.8745318810 LBFGS step = 0.000053600 Function value and RMS = -10089.8745318810 0.0000168175 after 6281 LBFGS steps Proposed step size: 0.0000251144 New energy: -10089.8745317673 LBFGS step = 0.000025114 Function value and RMS = -10089.8745317673 0.0000237424 after 6282 LBFGS steps Proposed step size: 0.0000161495 New energy: -10089.8745318474 LBFGS step = 0.000016150 Function value and RMS = -10089.8745318474 0.0000186746 after 6283 LBFGS steps Proposed step size: 0.0000485743 New energy: -10089.8745318763 LBFGS step = 0.000048574 Function value and RMS = -10089.8745318763 0.0000229826 after 6284 LBFGS steps Proposed step size: 0.0000247974 New energy: -10089.8745319201 LBFGS step = 0.000024797 Function value and RMS = -10089.8745319201 0.0000260648 after 6285 LBFGS steps Proposed step size: 0.0000011721 New energy: -10089.8745318614 LBFGS step = 0.000001172 Function value and RMS = -10089.8745318614 0.0000162175 after 6286 LBFGS steps Proposed step size: 0.0000173531 New energy: -10089.8745317943 LBFGS step = 0.000017353 Function value and RMS = -10089.8745317943 0.0000136869 after 6287 LBFGS steps Proposed step size: 0.0000248488 New energy: -10089.8745318670 LBFGS step = 0.000024849 Function value and RMS = -10089.8745318670 0.0000161970 after 6288 LBFGS steps Proposed step size: 0.0000555550 New energy: -10089.8745318595 LBFGS step = 0.000055555 Function value and RMS = -10089.8745318595 0.0000356077 after 6289 LBFGS steps Proposed step size: 0.0000597769 New energy: -10089.8745318381 LBFGS step = 0.000059777 Function value and RMS = -10089.8745318381 0.0000176989 after 6290 LBFGS steps Proposed step size: 0.0000068306 New energy: -10089.8745318567 LBFGS step = 0.000006831 Function value and RMS = -10089.8745318567 0.0000134806 after 6291 LBFGS steps Proposed step size: 0.0000250233 New energy: -10089.8745318828 LBFGS step = 0.000025023 Function value and RMS = -10089.8745318828 0.0000203699 after 6292 LBFGS steps Proposed step size: 0.0000428649 New energy: -10089.8745318661 LBFGS step = 0.000042865 Function value and RMS = -10089.8745318661 0.0000343975 after 6293 LBFGS steps Proposed step size: 0.0000158136 New energy: -10089.8745317860 LBFGS step = 0.000015814 Function value and RMS = -10089.8745317860 0.0000210119 after 6294 LBFGS steps Proposed step size: 0.0000490758 New energy: -10089.8745319089 LBFGS step = 0.000049076 Function value and RMS = -10089.8745319089 0.0000159455 after 6295 LBFGS steps Proposed step size: 0.0000282837 New energy: -10089.8745318875 LBFGS step = 0.000028284 Function value and RMS = -10089.8745318875 0.0000175598 after 6296 LBFGS steps Proposed step size: 0.0000961787 New energy: -10089.8745318316 LBFGS step = 0.000096179 Function value and RMS = -10089.8745318316 0.0000553443 after 6297 LBFGS steps Proposed step size: 0.0000075094 New energy: -10089.8745319145 LBFGS step = 0.000007509 Function value and RMS = -10089.8745319145 0.0000152911 after 6298 LBFGS steps Proposed step size: 0.0000060572 New energy: -10089.8745318400 LBFGS step = 0.000006057 Function value and RMS = -10089.8745318400 0.0000127474 after 6299 LBFGS steps Proposed step size: 0.0000118985 New energy: -10089.8745318288 LBFGS step = 0.000011899 Function value and RMS = -10089.8745318288 0.0000162355 after 6300 LBFGS steps Proposed step size: 0.0000425776 New energy: -10089.8745319126 LBFGS step = 0.000042578 Function value and RMS = -10089.8745319126 0.0000390958 after 6301 LBFGS steps Proposed step size: 0.0000181067 New energy: -10089.8745318800 LBFGS step = 0.000018107 Function value and RMS = -10089.8745318800 0.0000177978 after 6302 LBFGS steps Proposed step size: 0.0000300474 New energy: -10089.8745318642 LBFGS step = 0.000030047 Function value and RMS = -10089.8745318642 0.0000132828 after 6303 LBFGS steps Proposed step size: 0.0000317444 New energy: -10089.8745318642 LBFGS step = 0.000031744 Function value and RMS = -10089.8745318642 0.0000163915 after 6304 LBFGS steps Proposed step size: 0.0000455296 New energy: -10089.8745318493 LBFGS step = 0.000045530 Function value and RMS = -10089.8745318493 0.0000202009 after 6305 LBFGS steps Proposed step size: 0.0000937766 New energy: -10089.8745318912 LBFGS step = 0.000093777 Function value and RMS = -10089.8745318912 0.0000606311 after 6306 LBFGS steps Proposed step size: 0.0000252350 New energy: -10089.8745318437 LBFGS step = 0.000025235 Function value and RMS = -10089.8745318437 0.0000153241 after 6307 LBFGS steps Proposed step size: 0.0000078045 New energy: -10089.8745318456 LBFGS step = 0.000007805 Function value and RMS = -10089.8745318456 0.0000126522 after 6308 LBFGS steps Proposed step size: 0.0000093755 New energy: -10089.8745318409 LBFGS step = 0.000009376 Function value and RMS = -10089.8745318409 0.0000174775 after 6309 LBFGS steps Proposed step size: 0.0000363862 New energy: -10089.8745318679 LBFGS step = 0.000036386 Function value and RMS = -10089.8745318679 0.0000229487 after 6310 LBFGS steps Proposed step size: 0.0000959669 New energy: -10089.8745318837 LBFGS step = 0.000095967 Function value and RMS = -10089.8745318837 0.0000378216 after 6311 LBFGS steps Proposed step size: 0.0000116728 New energy: -10089.8745319052 LBFGS step = 0.000011673 Function value and RMS = -10089.8745319052 0.0000142490 after 6312 LBFGS steps Proposed step size: 0.0000178145 New energy: -10089.8745319126 LBFGS step = 0.000017814 Function value and RMS = -10089.8745319126 0.0000144972 after 6313 LBFGS steps Proposed step size: 0.0000280674 New energy: -10089.8745318577 LBFGS step = 0.000028067 Function value and RMS = -10089.8745318577 0.0000181603 after 6314 LBFGS steps Proposed step size: 0.0000527411 New energy: -10089.8745318716 LBFGS step = 0.000052741 Function value and RMS = -10089.8745318716 0.0000382540 after 6315 LBFGS steps Proposed step size: 0.0000335912 New energy: -10089.8745318698 LBFGS step = 0.000033591 Function value and RMS = -10089.8745318698 0.0000178976 after 6316 LBFGS steps Proposed step size: 0.0000146130 New energy: -10089.8745319126 LBFGS step = 0.000014613 Function value and RMS = -10089.8745319126 0.0000142071 after 6317 LBFGS steps Proposed step size: 0.0000215512 New energy: -10089.8745318921 LBFGS step = 0.000021551 Function value and RMS = -10089.8745318921 0.0000180237 after 6318 LBFGS steps Proposed step size: 0.0000449455 New energy: -10089.8745318782 LBFGS step = 0.000044946 Function value and RMS = -10089.8745318782 0.0000280289 after 6319 LBFGS steps Proposed step size: 0.0000491003 New energy: -10089.8745319415 LBFGS step = 0.000049100 Function value and RMS = -10089.8745319415 0.0000187984 after 6320 LBFGS steps Proposed step size: 0.0000381344 New energy: -10089.8745318716 LBFGS step = 0.000038134 Function value and RMS = -10089.8745318716 0.0000152718 after 6321 LBFGS steps Proposed step size: 0.0000621005 New energy: -10089.8745319061 LBFGS step = 0.000062100 Function value and RMS = -10089.8745319061 0.0000288985 after 6322 LBFGS steps Proposed step size: 0.0000287405 New energy: -10089.8745318791 LBFGS step = 0.000028741 Function value and RMS = -10089.8745318791 0.0000231478 after 6323 LBFGS steps Proposed step size: 0.0000135971 New energy: -10089.8745319527 LBFGS step = 0.000013597 Function value and RMS = -10089.8745319527 0.0000188940 after 6324 LBFGS steps Proposed step size: 0.0000504077 New energy: -10089.8745319378 LBFGS step = 0.000050408 Function value and RMS = -10089.8745319378 0.0000243610 after 6325 LBFGS steps Proposed step size: 0.0000453895 New energy: -10089.8745319545 LBFGS step = 0.000045390 Function value and RMS = -10089.8745319545 0.0000320211 after 6326 LBFGS steps Proposed step size: 0.0000109396 New energy: -10089.8745318260 LBFGS step = 0.000010940 Function value and RMS = -10089.8745318260 0.0000207676 after 6327 LBFGS steps Proposed step size: 0.0000512016 New energy: -10089.8745319284 LBFGS step = 0.000051202 Function value and RMS = -10089.8745319284 0.0000165008 after 6328 LBFGS steps Proposed step size: 0.0000345036 New energy: -10089.8745318893 LBFGS step = 0.000034504 Function value and RMS = -10089.8745318893 0.0000183897 after 6329 LBFGS steps Proposed step size: 0.0000904356 New energy: -10089.8745318837 LBFGS step = 0.000090436 Function value and RMS = -10089.8745318837 0.0000562177 after 6330 LBFGS steps Proposed step size: 0.0000327189 New energy: -10089.8745318931 LBFGS step = 0.000032719 Function value and RMS = -10089.8745318931 0.0000171648 after 6331 LBFGS steps Proposed step size: 0.0000017688 New energy: -10089.8745319201 LBFGS step = 0.000001769 Function value and RMS = -10089.8745319201 0.0000133565 after 6332 LBFGS steps Proposed step size: 0.0000175588 New energy: -10089.8745318921 LBFGS step = 0.000017559 Function value and RMS = -10089.8745318921 0.0000167893 after 6333 LBFGS steps Proposed step size: 0.0000362979 New energy: -10089.8745318903 LBFGS step = 0.000036298 Function value and RMS = -10089.8745318903 0.0000223657 after 6334 LBFGS steps Proposed step size: 0.0000867678 New energy: -10089.8745319424 LBFGS step = 0.000086768 Function value and RMS = -10089.8745319424 0.0000377958 after 6335 LBFGS steps Proposed step size: 0.0000092841 New energy: -10089.8745319080 LBFGS step = 0.000009284 Function value and RMS = -10089.8745319080 0.0000145039 after 6336 LBFGS steps Proposed step size: 0.0000123211 New energy: -10089.8745318819 LBFGS step = 0.000012321 Function value and RMS = -10089.8745318819 0.0000154614 after 6337 LBFGS steps Proposed step size: 0.0000276747 New energy: -10089.8745319210 LBFGS step = 0.000027675 Function value and RMS = -10089.8745319210 0.0000191174 after 6338 LBFGS steps Proposed step size: 0.0000696928 New energy: -10089.8745319461 LBFGS step = 0.000069693 Function value and RMS = -10089.8745319461 0.0000472508 after 6339 LBFGS steps Proposed step size: 0.0000320722 New energy: -10089.8745319257 LBFGS step = 0.000032072 Function value and RMS = -10089.8745319257 0.0000190867 after 6340 LBFGS steps Proposed step size: 0.0000200102 New energy: -10089.8745319219 LBFGS step = 0.000020010 Function value and RMS = -10089.8745319219 0.0000145145 after 6341 LBFGS steps Proposed step size: 0.0000319077 New energy: -10089.8745318791 LBFGS step = 0.000031908 Function value and RMS = -10089.8745318791 0.0000182795 after 6342 LBFGS steps Proposed step size: 0.0000482883 New energy: -10089.8745319620 LBFGS step = 0.000048288 Function value and RMS = -10089.8745319620 0.0000221036 after 6343 LBFGS steps Proposed step size: 0.0001086055 New energy: -10089.8745319322 LBFGS step = 0.000108606 Function value and RMS = -10089.8745319322 0.0000562140 after 6344 LBFGS steps Proposed step size: 0.0000158133 New energy: -10089.8745318735 LBFGS step = 0.000015813 Function value and RMS = -10089.8745318735 0.0000151080 after 6345 LBFGS steps Proposed step size: 0.0000023695 New energy: -10089.8745319908 LBFGS step = 0.000002369 Function value and RMS = -10089.8745319908 0.0000130526 after 6346 LBFGS steps Proposed step size: 0.0000177161 New energy: -10089.8745318977 LBFGS step = 0.000017716 Function value and RMS = -10089.8745318977 0.0000173654 after 6347 LBFGS steps Proposed step size: 0.0000424067 New energy: -10089.8745318502 LBFGS step = 0.000042407 Function value and RMS = -10089.8745318502 0.0000265357 after 6348 LBFGS steps Proposed step size: 0.0000741993 New energy: -10089.8745318400 LBFGS step = 0.000074199 Function value and RMS = -10089.8745318400 0.0000228010 after 6349 LBFGS steps Proposed step size: 0.0000326123 New energy: -10089.8745319359 LBFGS step = 0.000032612 Function value and RMS = -10089.8745319359 0.0000152171 after 6350 LBFGS steps Proposed step size: 0.0000518428 New energy: -10089.8745319452 LBFGS step = 0.000051843 Function value and RMS = -10089.8745319452 0.0000209387 after 6351 LBFGS steps Proposed step size: 0.0000364262 New energy: -10089.8745320048 LBFGS step = 0.000036426 Function value and RMS = -10089.8745320048 0.0000274511 after 6352 LBFGS steps Proposed step size: 0.0000264539 New energy: -10089.8745318847 LBFGS step = 0.000026454 Function value and RMS = -10089.8745318847 0.0000206859 after 6353 LBFGS steps Proposed step size: 0.0000640716 New energy: -10089.8745320234 LBFGS step = 0.000064072 Function value and RMS = -10089.8745320234 0.0000266821 after 6354 LBFGS steps Proposed step size: 0.0000388184 New energy: -10089.8745318865 LBFGS step = 0.000038818 Function value and RMS = -10089.8745318865 0.0000286955 after 6355 LBFGS steps Proposed step size: 0.0000028296 New energy: -10089.8745319853 LBFGS step = 0.000002830 Function value and RMS = -10089.8745319853 0.0000191624 after 6356 LBFGS steps Proposed step size: 0.0000397005 New energy: -10089.8745319024 LBFGS step = 0.000039701 Function value and RMS = -10089.8745319024 0.0000152550 after 6357 LBFGS steps Proposed step size: 0.0000376568 New energy: -10089.8745319443 LBFGS step = 0.000037657 Function value and RMS = -10089.8745319443 0.0000175330 after 6358 LBFGS steps Proposed step size: 0.0000984025 New energy: -10089.8745318651 LBFGS step = 0.000098402 Function value and RMS = -10089.8745318651 0.0000524257 after 6359 LBFGS steps Proposed step size: 0.0000279046 New energy: -10089.8745319759 LBFGS step = 0.000027905 Function value and RMS = -10089.8745319759 0.0000163730 after 6360 LBFGS steps Proposed step size: 0.0000017188 New energy: -10089.8745319601 LBFGS step = 0.000001719 Function value and RMS = -10089.8745319601 0.0000130034 after 6361 LBFGS steps Proposed step size: 0.0000180633 New energy: -10089.8745319759 LBFGS step = 0.000018063 Function value and RMS = -10089.8745319759 0.0000170033 after 6362 LBFGS steps Proposed step size: 0.0000399950 New energy: -10089.8745319908 LBFGS step = 0.000039995 Function value and RMS = -10089.8745319908 0.0000257544 after 6363 LBFGS steps Proposed step size: 0.0000720633 New energy: -10089.8745319294 LBFGS step = 0.000072063 Function value and RMS = -10089.8745319294 0.0000220539 after 6364 LBFGS steps Proposed step size: 0.0000321758 New energy: -10089.8745319657 LBFGS step = 0.000032176 Function value and RMS = -10089.8745319657 0.0000152602 after 6365 LBFGS steps Proposed step size: 0.0000506305 New energy: -10089.8745320207 LBFGS step = 0.000050630 Function value and RMS = -10089.8745320207 0.0000201997 after 6366 LBFGS steps Proposed step size: 0.0000360012 New energy: -10089.8745319340 LBFGS step = 0.000036001 Function value and RMS = -10089.8745319340 0.0000262668 after 6367 LBFGS steps Proposed step size: 0.0000320814 New energy: -10089.8745318959 LBFGS step = 0.000032081 Function value and RMS = -10089.8745318959 0.0000195156 after 6368 LBFGS steps Proposed step size: 0.0000702056 New energy: -10089.8745319601 LBFGS step = 0.000070206 Function value and RMS = -10089.8745319601 0.0000272577 after 6369 LBFGS steps Proposed step size: 0.0000210689 New energy: -10089.8745319135 LBFGS step = 0.000021069 Function value and RMS = -10089.8745319135 0.0000200336 after 6370 LBFGS steps Proposed step size: 0.0000053432 New energy: -10089.8745319117 LBFGS step = 0.000005343 Function value and RMS = -10089.8745319117 0.0000169654 after 6371 LBFGS steps Proposed step size: 0.0000655357 New energy: -10089.8745319080 LBFGS step = 0.000065536 Function value and RMS = -10089.8745319080 0.0000340966 after 6372 LBFGS steps Proposed step size: 0.0000467925 New energy: -10089.8745319499 LBFGS step = 0.000046792 Function value and RMS = -10089.8745319499 0.0000276609 after 6373 LBFGS steps Proposed step size: 0.0000030737 New energy: -10089.8745319443 LBFGS step = 0.000003074 Function value and RMS = -10089.8745319443 0.0000163872 after 6374 LBFGS steps Proposed step size: 0.0000274506 New energy: -10089.8745319378 LBFGS step = 0.000027451 Function value and RMS = -10089.8745319378 0.0000113912 after 6375 LBFGS steps Proposed step size: 0.0000386874 New energy: -10089.8745318837 LBFGS step = 0.000038687 Function value and RMS = -10089.8745318837 0.0000172167 after 6376 LBFGS steps Proposed step size: 0.0000634127 New energy: -10089.8745319741 LBFGS step = 0.000063413 Function value and RMS = -10089.8745319741 0.0000413738 after 6377 LBFGS steps Proposed step size: 0.0000201622 New energy: -10089.8745319052 LBFGS step = 0.000020162 Function value and RMS = -10089.8745319052 0.0000166703 after 6378 LBFGS steps Proposed step size: 0.0000097891 New energy: -10089.8745320057 LBFGS step = 0.000009789 Function value and RMS = -10089.8745320057 0.0000128022 after 6379 LBFGS steps Proposed step size: 0.0000208478 New energy: -10089.8745319610 LBFGS step = 0.000020848 Function value and RMS = -10089.8745319610 0.0000166576 after 6380 LBFGS steps Proposed step size: 0.0000379735 New energy: -10089.8745319881 LBFGS step = 0.000037973 Function value and RMS = -10089.8745319881 0.0000194069 after 6381 LBFGS steps Proposed step size: 0.0000890741 New energy: -10089.8745319135 LBFGS step = 0.000089074 Function value and RMS = -10089.8745319135 0.0000657927 after 6382 LBFGS steps Proposed step size: 0.0000119875 New energy: -10089.8745319117 LBFGS step = 0.000011987 Function value and RMS = -10089.8745319117 0.0000141837 after 6383 LBFGS steps Proposed step size: 0.0000037742 New energy: -10089.8745319145 LBFGS step = 0.000003774 Function value and RMS = -10089.8745319145 0.0000119635 after 6384 LBFGS steps Proposed step size: 0.0000273553 New energy: -10089.8745319815 LBFGS step = 0.000027355 Function value and RMS = -10089.8745319815 0.0000165347 after 6385 LBFGS steps Proposed step size: 0.0000460025 New energy: -10089.8745320076 LBFGS step = 0.000046002 Function value and RMS = -10089.8745320076 0.0000290370 after 6386 LBFGS steps Proposed step size: 0.0000540431 New energy: -10089.8745319685 LBFGS step = 0.000054043 Function value and RMS = -10089.8745319685 0.0000178547 after 6387 LBFGS steps Proposed step size: 0.0000344971 New energy: -10089.8745320113 LBFGS step = 0.000034497 Function value and RMS = -10089.8745320113 0.0000139881 after 6388 LBFGS steps Proposed step size: 0.0000511972 New energy: -10089.8745319629 LBFGS step = 0.000051197 Function value and RMS = -10089.8745319629 0.0000256661 after 6389 LBFGS steps Proposed step size: 0.0000240500 New energy: -10089.8745320151 LBFGS step = 0.000024050 Function value and RMS = -10089.8745320151 0.0000198615 after 6390 LBFGS steps Proposed step size: 0.0000184881 New energy: -10089.8745319387 LBFGS step = 0.000018488 Function value and RMS = -10089.8745319387 0.0000176489 after 6391 LBFGS steps Proposed step size: 0.0000469840 New energy: -10089.8745320337 LBFGS step = 0.000046984 Function value and RMS = -10089.8745320337 0.0000230753 after 6392 LBFGS steps Proposed step size: 0.0000534593 New energy: -10089.8745319899 LBFGS step = 0.000053459 Function value and RMS = -10089.8745319899 0.0000296807 after 6393 LBFGS steps Proposed step size: 0.0000061683 New energy: -10089.8745319843 LBFGS step = 0.000006168 Function value and RMS = -10089.8745319843 0.0000165192 after 6394 LBFGS steps Proposed step size: 0.0000284255 New energy: -10089.8745320039 LBFGS step = 0.000028426 Function value and RMS = -10089.8745320039 0.0000148345 after 6395 LBFGS steps Proposed step size: 0.0000327942 New energy: -10089.8745319806 LBFGS step = 0.000032794 Function value and RMS = -10089.8745319806 0.0000170676 after 6396 LBFGS steps Proposed step size: 0.0000638958 New energy: -10089.8745319275 LBFGS step = 0.000063896 Function value and RMS = -10089.8745319275 0.0000248848 after 6397 LBFGS steps Proposed step size: 0.0001036956 New energy: -10089.8745319638 LBFGS step = 0.000103696 Function value and RMS = -10089.8745319638 0.0000349341 after 6398 LBFGS steps Proposed step size: 0.0000197414 New energy: -10089.8745319871 LBFGS step = 0.000019741 Function value and RMS = -10089.8745319871 0.0000133599 after 6399 LBFGS steps Proposed step size: 0.0000059009 New energy: -10089.8745319191 LBFGS step = 0.000005901 Function value and RMS = -10089.8745319191 0.0000141737 after 6400 LBFGS steps Proposed step size: 0.0000167783 New energy: -10089.8745319927 LBFGS step = 0.000016778 Function value and RMS = -10089.8745319927 0.0000185092 after 6401 LBFGS steps Proposed step size: 0.0000579230 New energy: -10089.8745319890 LBFGS step = 0.000057923 Function value and RMS = -10089.8745319890 0.0000479092 after 6402 LBFGS steps Proposed step size: 0.0000314066 New energy: -10089.8745319936 LBFGS step = 0.000031407 Function value and RMS = -10089.8745319936 0.0000175030 after 6403 LBFGS steps Proposed step size: 0.0000306519 New energy: -10089.8745319499 LBFGS step = 0.000030652 Function value and RMS = -10089.8745319499 0.0000135638 after 6404 LBFGS steps Proposed step size: 0.0000437834 New energy: -10089.8745319946 LBFGS step = 0.000043783 Function value and RMS = -10089.8745319946 0.0000169016 after 6405 LBFGS steps Proposed step size: 0.0000534865 New energy: -10089.8745320393 LBFGS step = 0.000053486 Function value and RMS = -10089.8745320393 0.0000216260 after 6406 LBFGS steps Proposed step size: 0.0001045499 New energy: -10089.8745320151 LBFGS step = 0.000104550 Function value and RMS = -10089.8745320151 0.0000448225 after 6407 LBFGS steps Proposed step size: 0.0000182148 New energy: -10089.8745319983 LBFGS step = 0.000018215 Function value and RMS = -10089.8745319983 0.0000150965 after 6408 LBFGS steps Proposed step size: 0.0000121424 New energy: -10089.8745320337 LBFGS step = 0.000012142 Function value and RMS = -10089.8745320337 0.0000143952 after 6409 LBFGS steps Proposed step size: 0.0000090547 New energy: -10089.8745319704 LBFGS step = 0.000009055 Function value and RMS = -10089.8745319704 0.0000182015 after 6410 LBFGS steps Proposed step size: 0.0000533069 New energy: -10089.8745320132 LBFGS step = 0.000053307 Function value and RMS = -10089.8745320132 0.0000372497 after 6411 LBFGS steps Proposed step size: 0.0000469069 New energy: -10089.8745319843 LBFGS step = 0.000046907 Function value and RMS = -10089.8745319843 0.0000181109 after 6412 LBFGS steps Proposed step size: 0.0000446729 New energy: -10089.8745319974 LBFGS step = 0.000044673 Function value and RMS = -10089.8745319974 0.0000140473 after 6413 LBFGS steps Proposed step size: 0.0000540868 New energy: -10089.8745320290 LBFGS step = 0.000054087 Function value and RMS = -10089.8745320290 0.0000175226 after 6414 LBFGS steps Proposed step size: 0.0000548130 New energy: -10089.8745319340 LBFGS step = 0.000054813 Function value and RMS = -10089.8745319340 0.0000295957 after 6415 LBFGS steps Proposed step size: 0.0000350615 New energy: -10089.8745319908 LBFGS step = 0.000035061 Function value and RMS = -10089.8745319908 0.0000184891 after 6416 LBFGS steps Proposed step size: 0.0000099743 New energy: -10089.8745319694 LBFGS step = 0.000009974 Function value and RMS = -10089.8745319694 0.0000144281 after 6417 LBFGS steps Proposed step size: 0.0000132617 New energy: -10089.8745320691 LBFGS step = 0.000013262 Function value and RMS = -10089.8745320691 0.0000225845 after 6418 LBFGS steps Proposed step size: 0.0000237904 New energy: -10089.8745320579 LBFGS step = 0.000023790 Function value and RMS = -10089.8745320579 0.0000204636 after 6419 LBFGS steps Proposed step size: 0.0000334742 New energy: -10089.8745319629 LBFGS step = 0.000033474 Function value and RMS = -10089.8745319629 0.0000165387 after 6420 LBFGS steps Proposed step size: 0.0000879787 New energy: -10089.8745320896 LBFGS step = 0.000087979 Function value and RMS = -10089.8745320896 0.0000324115 after 6421 LBFGS steps Proposed step size: 0.0000367261 New energy: -10089.8745319704 LBFGS step = 0.000036726 Function value and RMS = -10089.8745319704 0.0000193705 after 6422 LBFGS steps Proposed step size: 0.0000047620 New energy: -10089.8745319489 LBFGS step = 0.000004762 Function value and RMS = -10089.8745319489 0.0000169227 after 6423 LBFGS steps Proposed step size: 0.0000377354 New energy: -10089.8745320998 LBFGS step = 0.000037735 Function value and RMS = -10089.8745320998 0.0000226217 after 6424 LBFGS steps Proposed step size: 0.0000453781 New energy: -10089.8745321166 LBFGS step = 0.000045378 Function value and RMS = -10089.8745321166 0.0000400157 after 6425 LBFGS steps Proposed step size: 0.0000048355 New energy: -10089.8745320430 LBFGS step = 0.000004835 Function value and RMS = -10089.8745320430 0.0000169733 after 6426 LBFGS steps Proposed step size: 0.0000115334 New energy: -10089.8745320151 LBFGS step = 0.000011533 Function value and RMS = -10089.8745320151 0.0000123898 after 6427 LBFGS steps Proposed step size: 0.0000352244 New energy: -10089.8745320272 LBFGS step = 0.000035224 Function value and RMS = -10089.8745320272 0.0000176203 after 6428 LBFGS steps Proposed step size: 0.0000484109 New energy: -10089.8745320477 LBFGS step = 0.000048411 Function value and RMS = -10089.8745320477 0.0000188259 after 6429 LBFGS steps Proposed step size: 0.0000935538 New energy: -10089.8745319825 LBFGS step = 0.000093554 Function value and RMS = -10089.8745319825 0.0000757476 after 6430 LBFGS steps Proposed step size: 0.0000127011 New energy: -10089.8745320104 LBFGS step = 0.000012701 Function value and RMS = -10089.8745320104 0.0000185283 after 6431 LBFGS steps Proposed step size: 0.0000038757 New energy: -10089.8745319545 LBFGS step = 0.000003876 Function value and RMS = -10089.8745319545 0.0000122250 after 6432 LBFGS steps Proposed step size: 0.0000264141 New energy: -10089.8745320244 LBFGS step = 0.000026414 Function value and RMS = -10089.8745320244 0.0000163120 after 6433 LBFGS steps Proposed step size: 0.0000422444 New energy: -10089.8745320840 LBFGS step = 0.000042244 Function value and RMS = -10089.8745320840 0.0000183168 after 6434 LBFGS steps Proposed step size: 0.0001074257 New energy: -10089.8745320439 LBFGS step = 0.000107426 Function value and RMS = -10089.8745320439 0.0000648106 after 6435 LBFGS steps Proposed step size: 0.0000071716 New energy: -10089.8745320346 LBFGS step = 0.000007172 Function value and RMS = -10089.8745320346 0.0000145626 after 6436 LBFGS steps Proposed step size: 0.0000032718 New energy: -10089.8745319936 LBFGS step = 0.000003272 Function value and RMS = -10089.8745319936 0.0000131008 after 6437 LBFGS steps Proposed step size: 0.0000335528 New energy: -10089.8745320700 LBFGS step = 0.000033553 Function value and RMS = -10089.8745320700 0.0000178134 after 6438 LBFGS steps Proposed step size: 0.0000772562 New energy: -10089.8745320253 LBFGS step = 0.000077256 Function value and RMS = -10089.8745320253 0.0000538804 after 6439 LBFGS steps Proposed step size: 0.0000111360 New energy: -10089.8745320477 LBFGS step = 0.000011136 Function value and RMS = -10089.8745320477 0.0000182737 after 6440 LBFGS steps Proposed step size: 0.0000200714 New energy: -10089.8745320328 LBFGS step = 0.000020071 Function value and RMS = -10089.8745320328 0.0000136661 after 6441 LBFGS steps Proposed step size: 0.0000431666 New energy: -10089.8745320411 LBFGS step = 0.000043167 Function value and RMS = -10089.8745320411 0.0000174804 after 6442 LBFGS steps Proposed step size: 0.0000604768 New energy: -10089.8745321622 LBFGS step = 0.000060477 Function value and RMS = -10089.8745321622 0.0000197054 after 6443 LBFGS steps Proposed step size: 0.0001491073 New energy: -10089.8745320495 LBFGS step = 0.000149107 Function value and RMS = -10089.8745320495 0.0000897826 after 6444 LBFGS steps Proposed step size: 0.0000294690 New energy: -10089.8745320458 LBFGS step = 0.000029469 Function value and RMS = -10089.8745320458 0.0000173683 after 6445 LBFGS steps Proposed step size: 0.0000023002 New energy: -10089.8745320421 LBFGS step = 0.000002300 Function value and RMS = -10089.8745320421 0.0000125911 after 6446 LBFGS steps Proposed step size: 0.0000285925 New energy: -10089.8745320383 LBFGS step = 0.000028593 Function value and RMS = -10089.8745320383 0.0000160275 after 6447 LBFGS steps Proposed step size: 0.0000496282 New energy: -10089.8745320877 LBFGS step = 0.000049628 Function value and RMS = -10089.8745320877 0.0000202089 after 6448 LBFGS steps Proposed step size: 0.0001355391 New energy: -10089.8745320607 LBFGS step = 0.000135539 Function value and RMS = -10089.8745320607 0.0000488970 after 6449 LBFGS steps Proposed step size: 0.0000123225 New energy: -10089.8745320356 LBFGS step = 0.000012322 Function value and RMS = -10089.8745320356 0.0000144834 after 6450 LBFGS steps Proposed step size: 0.0000042539 New energy: -10089.8745320430 LBFGS step = 0.000004254 Function value and RMS = -10089.8745320430 0.0000140441 after 6451 LBFGS steps Proposed step size: 0.0000299166 New energy: -10089.8745319303 LBFGS step = 0.000029917 Function value and RMS = -10089.8745319303 0.0000190113 after 6452 LBFGS steps Proposed step size: 0.0000636897 New energy: -10089.8745320216 LBFGS step = 0.000063690 Function value and RMS = -10089.8745320216 0.0000446158 after 6453 LBFGS steps Proposed step size: 0.0000316501 New energy: -10089.8745320514 LBFGS step = 0.000031650 Function value and RMS = -10089.8745320514 0.0000189928 after 6454 LBFGS steps Proposed step size: 0.0000298979 New energy: -10089.8745320560 LBFGS step = 0.000029898 Function value and RMS = -10089.8745320560 0.0000141853 after 6455 LBFGS steps Proposed step size: 0.0000374594 New energy: -10089.8745320830 LBFGS step = 0.000037459 Function value and RMS = -10089.8745320830 0.0000176002 after 6456 LBFGS steps Proposed step size: 0.0000576165 New energy: -10089.8745320626 LBFGS step = 0.000057617 Function value and RMS = -10089.8745320626 0.0000223374 after 6457 LBFGS steps Proposed step size: 0.0001066234 New energy: -10089.8745320570 LBFGS step = 0.000106623 Function value and RMS = -10089.8745320570 0.0000438140 after 6458 LBFGS steps Proposed step size: 0.0000111582 New energy: -10089.8745320681 LBFGS step = 0.000011158 Function value and RMS = -10089.8745320681 0.0000153300 after 6459 LBFGS steps Proposed step size: 0.0000045320 New energy: -10089.8745319908 LBFGS step = 0.000004532 Function value and RMS = -10089.8745319908 0.0000154238 after 6460 LBFGS steps Proposed step size: 0.0000177037 New energy: -10089.8745320737 LBFGS step = 0.000017704 Function value and RMS = -10089.8745320737 0.0000196523 after 6461 LBFGS steps Proposed step size: 0.0000590689 New energy: -10089.8745320365 LBFGS step = 0.000059069 Function value and RMS = -10089.8745320365 0.0000381273 after 6462 LBFGS steps Proposed step size: 0.0000664540 New energy: -10089.8745320337 LBFGS step = 0.000066454 Function value and RMS = -10089.8745320337 0.0000193312 after 6463 LBFGS steps Proposed step size: 0.0000435685 New energy: -10089.8745320560 LBFGS step = 0.000043568 Function value and RMS = -10089.8745320560 0.0000149445 after 6464 LBFGS steps Proposed step size: 0.0000637210 New energy: -10089.8745320681 LBFGS step = 0.000063721 Function value and RMS = -10089.8745320681 0.0000223774 after 6465 LBFGS steps Proposed step size: 0.0000551805 New energy: -10089.8745320830 LBFGS step = 0.000055180 Function value and RMS = -10089.8745320830 0.0000310926 after 6466 LBFGS steps Proposed step size: 0.0000145358 New energy: -10089.8745320253 LBFGS step = 0.000014536 Function value and RMS = -10089.8745320253 0.0000193581 after 6467 LBFGS steps Proposed step size: 0.0000249120 New energy: -10089.8745320169 LBFGS step = 0.000024912 Function value and RMS = -10089.8745320169 0.0000162146 after 6468 LBFGS steps Proposed step size: 0.0000206958 New energy: -10089.8745320812 LBFGS step = 0.000020696 Function value and RMS = -10089.8745320812 0.0000212390 after 6469 LBFGS steps Proposed step size: 0.0000547761 New energy: -10089.8745320803 LBFGS step = 0.000054776 Function value and RMS = -10089.8745320803 0.0000199379 after 6470 LBFGS steps Proposed step size: 0.0000758641 New energy: -10089.8745320691 LBFGS step = 0.000075864 Function value and RMS = -10089.8745320691 0.0000349259 after 6471 LBFGS steps Proposed step size: 0.0000501075 New energy: -10089.8745320952 LBFGS step = 0.000050107 Function value and RMS = -10089.8745320952 0.0000174857 after 6472 LBFGS steps Proposed step size: 0.0000182284 New energy: -10089.8745320588 LBFGS step = 0.000018228 Function value and RMS = -10089.8745320588 0.0000144252 after 6473 LBFGS steps Proposed step size: 0.0000234028 New energy: -10089.8745321082 LBFGS step = 0.000023403 Function value and RMS = -10089.8745321082 0.0000174476 after 6474 LBFGS steps Proposed step size: 0.0000613128 New energy: -10089.8745319601 LBFGS step = 0.000061313 Function value and RMS = -10089.8745319601 0.0000411543 after 6475 LBFGS steps Proposed step size: 0.0000115887 New energy: -10089.8745321203 LBFGS step = 0.000011589 Function value and RMS = -10089.8745321203 0.0000167599 after 6476 LBFGS steps Proposed step size: 0.0000192665 New energy: -10089.8745321343 LBFGS step = 0.000019266 Function value and RMS = -10089.8745321343 0.0000137344 after 6477 LBFGS steps Proposed step size: 0.0000319404 New energy: -10089.8745320635 LBFGS step = 0.000031940 Function value and RMS = -10089.8745320635 0.0000170878 after 6478 LBFGS steps Proposed step size: 0.0000592975 New energy: -10089.8745320365 LBFGS step = 0.000059297 Function value and RMS = -10089.8745320365 0.0000257110 after 6479 LBFGS steps Proposed step size: 0.0001047112 New energy: -10089.8745321138 LBFGS step = 0.000104711 Function value and RMS = -10089.8745321138 0.0000298166 after 6480 LBFGS steps Proposed step size: 0.0000026537 New energy: -10089.8745320896 LBFGS step = 0.000002654 Function value and RMS = -10089.8745320896 0.0000148621 after 6481 LBFGS steps Proposed step size: 0.0000076462 New energy: -10089.8745320830 LBFGS step = 0.000007646 Function value and RMS = -10089.8745320830 0.0000173307 after 6482 LBFGS steps Proposed step size: 0.0000262892 New energy: -10089.8745321129 LBFGS step = 0.000026289 Function value and RMS = -10089.8745321129 0.0000208520 after 6483 LBFGS steps Proposed step size: 0.0000906270 New energy: -10089.8745320253 LBFGS step = 0.000090627 Function value and RMS = -10089.8745320253 0.0000436645 after 6484 LBFGS steps Proposed step size: 0.0000195750 New energy: -10089.8745321129 LBFGS step = 0.000019575 Function value and RMS = -10089.8745321129 0.0000151284 after 6485 LBFGS steps Proposed step size: 0.0000164166 New energy: -10089.8745321147 LBFGS step = 0.000016417 Function value and RMS = -10089.8745321147 0.0000145147 after 6486 LBFGS steps Proposed step size: 0.0000373882 New energy: -10089.8745320709 LBFGS step = 0.000037388 Function value and RMS = -10089.8745320709 0.0000182564 after 6487 LBFGS steps Proposed step size: 0.0000621439 New energy: -10089.8745320616 LBFGS step = 0.000062144 Function value and RMS = -10089.8745320616 0.0000380499 after 6488 LBFGS steps Proposed step size: 0.0000383430 New energy: -10089.8745321110 LBFGS step = 0.000038343 Function value and RMS = -10089.8745321110 0.0000183366 after 6489 LBFGS steps Proposed step size: 0.0000184044 New energy: -10089.8745320747 LBFGS step = 0.000018404 Function value and RMS = -10089.8745320747 0.0000143440 after 6490 LBFGS steps Proposed step size: 0.0000241253 New energy: -10089.8745321110 LBFGS step = 0.000024125 Function value and RMS = -10089.8745321110 0.0000188572 after 6491 LBFGS steps Proposed step size: 0.0000470018 New energy: -10089.8745320756 LBFGS step = 0.000047002 Function value and RMS = -10089.8745320756 0.0000327320 after 6492 LBFGS steps Proposed step size: 0.0000266817 New energy: -10089.8745321156 LBFGS step = 0.000026682 Function value and RMS = -10089.8745321156 0.0000181683 after 6493 LBFGS steps Proposed step size: 0.0000322622 New energy: -10089.8745320942 LBFGS step = 0.000032262 Function value and RMS = -10089.8745320942 0.0000144125 after 6494 LBFGS steps Proposed step size: 0.0000312266 New energy: -10089.8745321520 LBFGS step = 0.000031227 Function value and RMS = -10089.8745321520 0.0000184165 after 6495 LBFGS steps Proposed step size: 0.0000572382 New energy: -10089.8745321091 LBFGS step = 0.000057238 Function value and RMS = -10089.8745321091 0.0000257795 after 6496 LBFGS steps Proposed step size: 0.0000278885 New energy: -10089.8745321613 LBFGS step = 0.000027888 Function value and RMS = -10089.8745321613 0.0000166169 after 6497 LBFGS steps Proposed step size: 0.0000277138 New energy: -10089.8745320886 LBFGS step = 0.000027714 Function value and RMS = -10089.8745320886 0.0000155567 after 6498 LBFGS steps Proposed step size: 0.0000290198 New energy: -10089.8745320905 LBFGS step = 0.000029020 Function value and RMS = -10089.8745320905 0.0000224531 after 6499 LBFGS steps Proposed step size: 0.0000396012 New energy: -10089.8745320840 LBFGS step = 0.000039601 Function value and RMS = -10089.8745320840 0.0000186050 after 6500 LBFGS steps Proposed step size: 0.0000415539 New energy: -10089.8745321380 LBFGS step = 0.000041554 Function value and RMS = -10089.8745321380 0.0000185849 after 6501 LBFGS steps Proposed step size: 0.0000678711 New energy: -10089.8745321417 LBFGS step = 0.000067871 Function value and RMS = -10089.8745321417 0.0000308052 after 6502 LBFGS steps Proposed step size: 0.0000068087 New energy: -10089.8745321399 LBFGS step = 0.000006809 Function value and RMS = -10089.8745321399 0.0000168739 after 6503 LBFGS steps Proposed step size: 0.0000133096 New energy: -10089.8745320849 LBFGS step = 0.000013310 Function value and RMS = -10089.8745320849 0.0000173573 after 6504 LBFGS steps Proposed step size: 0.0000364071 New energy: -10089.8745320346 LBFGS step = 0.000036407 Function value and RMS = -10089.8745320346 0.0000209809 after 6505 LBFGS steps Proposed step size: 0.0000709075 New energy: -10089.8745321371 LBFGS step = 0.000070908 Function value and RMS = -10089.8745321371 0.0000468221 after 6506 LBFGS steps Proposed step size: 0.0000277235 New energy: -10089.8745321566 LBFGS step = 0.000027724 Function value and RMS = -10089.8745321566 0.0000189665 after 6507 LBFGS steps Proposed step size: 0.0000233971 New energy: -10089.8745321250 LBFGS step = 0.000023397 Function value and RMS = -10089.8745321250 0.0000144929 after 6508 LBFGS steps Proposed step size: 0.0000365571 New energy: -10089.8745321399 LBFGS step = 0.000036557 Function value and RMS = -10089.8745321399 0.0000194010 after 6509 LBFGS steps Proposed step size: 0.0000505040 New energy: -10089.8745321278 LBFGS step = 0.000050504 Function value and RMS = -10089.8745321278 0.0000222170 after 6510 LBFGS steps Proposed step size: 0.0001210414 New energy: -10089.8745321361 LBFGS step = 0.000121041 Function value and RMS = -10089.8745321361 0.0000659270 after 6511 LBFGS steps Proposed step size: 0.0000201236 New energy: -10089.8745320942 LBFGS step = 0.000020124 Function value and RMS = -10089.8745320942 0.0000162658 after 6512 LBFGS steps Proposed step size: 0.0000021885 New energy: -10089.8745321175 LBFGS step = 0.000002189 Function value and RMS = -10089.8745321175 0.0000137571 after 6513 LBFGS steps Proposed step size: 0.0000236514 New energy: -10089.8745320588 LBFGS step = 0.000023651 Function value and RMS = -10089.8745320588 0.0000180542 after 6514 LBFGS steps Proposed step size: 0.0000491711 New energy: -10089.8745321706 LBFGS step = 0.000049171 Function value and RMS = -10089.8745321706 0.0000274189 after 6515 LBFGS steps Proposed step size: 0.0000872251 New energy: -10089.8745321184 LBFGS step = 0.000087225 Function value and RMS = -10089.8745321184 0.0000204031 after 6516 LBFGS steps Proposed step size: 0.0000323832 New energy: -10089.8745321501 LBFGS step = 0.000032383 Function value and RMS = -10089.8745321501 0.0000147570 after 6517 LBFGS steps Proposed step size: 0.0000479285 New energy: -10089.8745321529 LBFGS step = 0.000047928 Function value and RMS = -10089.8745321529 0.0000216235 after 6518 LBFGS steps Proposed step size: 0.0000311099 New energy: -10089.8745321427 LBFGS step = 0.000031110 Function value and RMS = -10089.8745321427 0.0000268917 after 6519 LBFGS steps Proposed step size: 0.0000116769 New energy: -10089.8745320560 LBFGS step = 0.000011677 Function value and RMS = -10089.8745320560 0.0000183595 after 6520 LBFGS steps Proposed step size: 0.0000388393 New energy: -10089.8745321389 LBFGS step = 0.000038839 Function value and RMS = -10089.8745321389 0.0000178631 after 6521 LBFGS steps Proposed step size: 0.0000283782 New energy: -10089.8745321175 LBFGS step = 0.000028378 Function value and RMS = -10089.8745321175 0.0000235881 after 6522 LBFGS steps Proposed step size: 0.0000282325 New energy: -10089.8745321371 LBFGS step = 0.000028232 Function value and RMS = -10089.8745321371 0.0000205616 after 6523 LBFGS steps Proposed step size: 0.0000939035 New energy: -10089.8745321035 LBFGS step = 0.000093904 Function value and RMS = -10089.8745321035 0.0000387070 after 6524 LBFGS steps Proposed step size: 0.0000542347 New energy: -10089.8745321138 LBFGS step = 0.000054235 Function value and RMS = -10089.8745321138 0.0000221556 after 6525 LBFGS steps Proposed step size: 0.0000181393 New energy: -10089.8745321054 LBFGS step = 0.000018139 Function value and RMS = -10089.8745321054 0.0000144556 after 6526 LBFGS steps Proposed step size: 0.0000064313 New energy: -10089.8745321836 LBFGS step = 0.000006431 Function value and RMS = -10089.8745321836 0.0000127663 after 6527 LBFGS steps Proposed step size: 0.0000372454 New energy: -10089.8745321501 LBFGS step = 0.000037245 Function value and RMS = -10089.8745321501 0.0000261140 after 6528 LBFGS steps Proposed step size: 0.0000512510 New energy: -10089.8745321156 LBFGS step = 0.000051251 Function value and RMS = -10089.8745321156 0.0000181655 after 6529 LBFGS steps Proposed step size: 0.0000614713 New energy: -10089.8745321194 LBFGS step = 0.000061471 Function value and RMS = -10089.8745321194 0.0000147236 after 6530 LBFGS steps Proposed step size: 0.0000953290 New energy: -10089.8745320775 LBFGS step = 0.000095329 Function value and RMS = -10089.8745320775 0.0000310809 after 6531 LBFGS steps Proposed step size: 0.0000312754 New energy: -10089.8745321902 LBFGS step = 0.000031275 Function value and RMS = -10089.8745321902 0.0000195042 after 6532 LBFGS steps Proposed step size: 0.0000069949 New energy: -10089.8745320756 LBFGS step = 0.000006995 Function value and RMS = -10089.8745320756 0.0000163293 after 6533 LBFGS steps Proposed step size: 0.0000086081 New energy: -10089.8745320942 LBFGS step = 0.000008608 Function value and RMS = -10089.8745320942 0.0000203687 after 6534 LBFGS steps Proposed step size: 0.0000370075 New energy: -10089.8745321082 LBFGS step = 0.000037008 Function value and RMS = -10089.8745321082 0.0000327444 after 6535 LBFGS steps Proposed step size: 0.0000162268 New energy: -10089.8745321278 LBFGS step = 0.000016227 Function value and RMS = -10089.8745321278 0.0000173579 after 6536 LBFGS steps Proposed step size: 0.0000485627 New energy: -10089.8745321371 LBFGS step = 0.000048563 Function value and RMS = -10089.8745321371 0.0000142594 after 6537 LBFGS steps Proposed step size: 0.0000401932 New energy: -10089.8745321771 LBFGS step = 0.000040193 Function value and RMS = -10089.8745321771 0.0000165477 after 6538 LBFGS steps Proposed step size: 0.0000775840 New energy: -10089.8745321296 LBFGS step = 0.000077584 Function value and RMS = -10089.8745321296 0.0000214019 after 6539 LBFGS steps Proposed step size: 0.0000825214 New energy: -10089.8745321585 LBFGS step = 0.000082521 Function value and RMS = -10089.8745321585 0.0000733314 after 6540 LBFGS steps Proposed step size: 0.0000266241 New energy: -10089.8745321259 LBFGS step = 0.000026624 Function value and RMS = -10089.8745321259 0.0000145181 after 6541 LBFGS steps Proposed step size: 0.0000094756 New energy: -10089.8745320700 LBFGS step = 0.000009476 Function value and RMS = -10089.8745320700 0.0000115781 after 6542 LBFGS steps Proposed step size: 0.0000056411 New energy: -10089.8745322069 LBFGS step = 0.000005641 Function value and RMS = -10089.8745322069 0.0000156881 after 6543 LBFGS steps Proposed step size: 0.0000333734 New energy: -10089.8745321808 LBFGS step = 0.000033373 Function value and RMS = -10089.8745321808 0.0000310928 after 6544 LBFGS steps Proposed step size: 0.0000285001 New energy: -10089.8745321473 LBFGS step = 0.000028500 Function value and RMS = -10089.8745321473 0.0000175837 after 6545 LBFGS steps Proposed step size: 0.0000480265 New energy: -10089.8745321315 LBFGS step = 0.000048026 Function value and RMS = -10089.8745321315 0.0000131851 after 6546 LBFGS steps Proposed step size: 0.0000442251 New energy: -10089.8745321352 LBFGS step = 0.000044225 Function value and RMS = -10089.8745321352 0.0000169200 after 6547 LBFGS steps Proposed step size: 0.0000558485 New energy: -10089.8745320952 LBFGS step = 0.000055848 Function value and RMS = -10089.8745320952 0.0000355708 after 6548 LBFGS steps Proposed step size: 0.0000273036 New energy: -10089.8745321296 LBFGS step = 0.000027304 Function value and RMS = -10089.8745321296 0.0000179349 after 6549 LBFGS steps Proposed step size: 0.0000029760 New energy: -10089.8745321576 LBFGS step = 0.000002976 Function value and RMS = -10089.8745321576 0.0000142830 after 6550 LBFGS steps Proposed step size: 0.0000094593 New energy: -10089.8745321473 LBFGS step = 0.000009459 Function value and RMS = -10089.8745321473 0.0000168099 after 6551 LBFGS steps Proposed step size: 0.0000367869 New energy: -10089.8745321454 LBFGS step = 0.000036787 Function value and RMS = -10089.8745321454 0.0000270715 after 6552 LBFGS steps Proposed step size: 0.0000493150 New energy: -10089.8745321259 LBFGS step = 0.000049315 Function value and RMS = -10089.8745321259 0.0000185686 after 6553 LBFGS steps Proposed step size: 0.0000453565 New energy: -10089.8745321678 LBFGS step = 0.000045357 Function value and RMS = -10089.8745321678 0.0000142263 after 6554 LBFGS steps Proposed step size: 0.0000670202 New energy: -10089.8745321631 LBFGS step = 0.000067020 Function value and RMS = -10089.8745321631 0.0000249894 after 6555 LBFGS steps Proposed step size: 0.0000355280 New energy: -10089.8745321659 LBFGS step = 0.000035528 Function value and RMS = -10089.8745321659 0.0000186999 after 6556 LBFGS steps Proposed step size: 0.0000158492 New energy: -10089.8745320886 LBFGS step = 0.000015849 Function value and RMS = -10089.8745320886 0.0000166302 after 6557 LBFGS steps Proposed step size: 0.0000397370 New energy: -10089.8745321492 LBFGS step = 0.000039737 Function value and RMS = -10089.8745321492 0.0000236607 after 6558 LBFGS steps Proposed step size: 0.0000403544 New energy: -10089.8745322246 LBFGS step = 0.000040354 Function value and RMS = -10089.8745322246 0.0000322368 after 6559 LBFGS steps Proposed step size: 0.0000026654 New energy: -10089.8745321501 LBFGS step = 0.000002665 Function value and RMS = -10089.8745321501 0.0000173024 after 6560 LBFGS steps Proposed step size: 0.0000176740 New energy: -10089.8745321268 LBFGS step = 0.000017674 Function value and RMS = -10089.8745321268 0.0000141850 after 6561 LBFGS steps Proposed step size: 0.0000358380 New energy: -10089.8745321715 LBFGS step = 0.000035838 Function value and RMS = -10089.8745321715 0.0000175633 after 6562 LBFGS steps Proposed step size: 0.0000681955 New energy: -10089.8745322162 LBFGS step = 0.000068195 Function value and RMS = -10089.8745322162 0.0000220459 after 6563 LBFGS steps Proposed step size: 0.0001531377 New energy: -10089.8745321408 LBFGS step = 0.000153138 Function value and RMS = -10089.8745321408 0.0000704821 after 6564 LBFGS steps Proposed step size: 0.0000426468 New energy: -10089.8745321678 LBFGS step = 0.000042647 Function value and RMS = -10089.8745321678 0.0000142018 after 6565 LBFGS steps Proposed step size: 0.0000015653 New energy: -10089.8745321818 LBFGS step = 0.000001565 Function value and RMS = -10089.8745321818 0.0000119894 after 6566 LBFGS steps Proposed step size: 0.0000239816 New energy: -10089.8745321622 LBFGS step = 0.000023982 Function value and RMS = -10089.8745321622 0.0000158304 after 6567 LBFGS steps Proposed step size: 0.0000473714 New energy: -10089.8745321948 LBFGS step = 0.000047371 Function value and RMS = -10089.8745321948 0.0000267401 after 6568 LBFGS steps Proposed step size: 0.0000736948 New energy: -10089.8745321762 LBFGS step = 0.000073695 Function value and RMS = -10089.8745321762 0.0000198033 after 6569 LBFGS steps Proposed step size: 0.0000301840 New energy: -10089.8745321771 LBFGS step = 0.000030184 Function value and RMS = -10089.8745321771 0.0000141039 after 6570 LBFGS steps Proposed step size: 0.0000552084 New energy: -10089.8745321566 LBFGS step = 0.000055208 Function value and RMS = -10089.8745321566 0.0000214634 after 6571 LBFGS steps Proposed step size: 0.0000275859 New energy: -10089.8745321846 LBFGS step = 0.000027586 Function value and RMS = -10089.8745321846 0.0000223141 after 6572 LBFGS steps Proposed step size: 0.0000233363 New energy: -10089.8745321725 LBFGS step = 0.000023336 Function value and RMS = -10089.8745321725 0.0000191521 after 6573 LBFGS steps Proposed step size: 0.0000748950 New energy: -10089.8745322013 LBFGS step = 0.000074895 Function value and RMS = -10089.8745322013 0.0000336355 after 6574 LBFGS steps Proposed step size: 0.0000256407 New energy: -10089.8745321929 LBFGS step = 0.000025641 Function value and RMS = -10089.8745321929 0.0000207013 after 6575 LBFGS steps Proposed step size: 0.0000045358 New energy: -10089.8745321902 LBFGS step = 0.000004536 Function value and RMS = -10089.8745321902 0.0000170189 after 6576 LBFGS steps Proposed step size: 0.0000669865 New energy: -10089.8745321603 LBFGS step = 0.000066987 Function value and RMS = -10089.8745321603 0.0000212215 after 6577 LBFGS steps Proposed step size: 0.0000412180 New energy: -10089.8745322404 LBFGS step = 0.000041218 Function value and RMS = -10089.8745322404 0.0000406534 after 6578 LBFGS steps Proposed step size: 0.0000074981 New energy: -10089.8745322004 LBFGS step = 0.000007498 Function value and RMS = -10089.8745322004 0.0000200471 after 6579 LBFGS steps Proposed step size: 0.0000235562 New energy: -10089.8745322376 LBFGS step = 0.000023556 Function value and RMS = -10089.8745322376 0.0000131355 after 6580 LBFGS steps Proposed step size: 0.0000313483 New energy: -10089.8745321427 LBFGS step = 0.000031348 Function value and RMS = -10089.8745321427 0.0000186986 after 6581 LBFGS steps Proposed step size: 0.0000399875 New energy: -10089.8745321808 LBFGS step = 0.000039987 Function value and RMS = -10089.8745321808 0.0000201473 after 6582 LBFGS steps Proposed step size: 0.0001030088 New energy: -10089.8745321697 LBFGS step = 0.000103009 Function value and RMS = -10089.8745321697 0.0000910384 after 6583 LBFGS steps Proposed step size: 0.0000212910 New energy: -10089.8745321985 LBFGS step = 0.000021291 Function value and RMS = -10089.8745321985 0.0000177345 after 6584 LBFGS steps Proposed step size: 0.0000021879 New energy: -10089.8745321864 LBFGS step = 0.000002188 Function value and RMS = -10089.8745321864 0.0000121198 after 6585 LBFGS steps Proposed step size: 0.0000301022 New energy: -10089.8745321743 LBFGS step = 0.000030102 Function value and RMS = -10089.8745321743 0.0000158692 after 6586 LBFGS steps Proposed step size: 0.0000438720 New energy: -10089.8745322023 LBFGS step = 0.000043872 Function value and RMS = -10089.8745322023 0.0000192403 after 6587 LBFGS steps Proposed step size: 0.0001247687 New energy: -10089.8745322330 LBFGS step = 0.000124769 Function value and RMS = -10089.8745322330 0.0000619267 after 6588 LBFGS steps Proposed step size: 0.0000063477 New energy: -10089.8745321082 LBFGS step = 0.000006348 Function value and RMS = -10089.8745321082 0.0000150516 after 6589 LBFGS steps Proposed step size: 0.0000039276 New energy: -10089.8745322293 LBFGS step = 0.000003928 Function value and RMS = -10089.8745322293 0.0000132586 after 6590 LBFGS steps Proposed step size: 0.0000334363 New energy: -10089.8745322200 LBFGS step = 0.000033436 Function value and RMS = -10089.8745322200 0.0000177577 after 6591 LBFGS steps Proposed step size: 0.0000619398 New energy: -10089.8745322283 LBFGS step = 0.000061940 Function value and RMS = -10089.8745322283 0.0000283994 after 6592 LBFGS steps Proposed step size: 0.0000941985 New energy: -10089.8745321855 LBFGS step = 0.000094198 Function value and RMS = -10089.8745321855 0.0000243427 after 6593 LBFGS steps Proposed step size: 0.0000199650 New energy: -10089.8745321715 LBFGS step = 0.000019965 Function value and RMS = -10089.8745321715 0.0000148045 after 6594 LBFGS steps Proposed step size: 0.0000351421 New energy: -10089.8745322730 LBFGS step = 0.000035142 Function value and RMS = -10089.8745322730 0.0000186057 after 6595 LBFGS steps Proposed step size: 0.0000401180 New energy: -10089.8745321846 LBFGS step = 0.000040118 Function value and RMS = -10089.8745321846 0.0000242180 after 6596 LBFGS steps Proposed step size: 0.0000687874 New energy: -10089.8745322255 LBFGS step = 0.000068787 Function value and RMS = -10089.8745322255 0.0000188981 after 6597 LBFGS steps Proposed step size: 0.0000731840 New energy: -10089.8745321566 LBFGS step = 0.000073184 Function value and RMS = -10089.8745321566 0.0000328375 after 6598 LBFGS steps Proposed step size: 0.0000278458 New energy: -10089.8745321576 LBFGS step = 0.000027846 Function value and RMS = -10089.8745321576 0.0000176723 after 6599 LBFGS steps Proposed step size: 0.0000190274 New energy: -10089.8745322442 LBFGS step = 0.000019027 Function value and RMS = -10089.8745322442 0.0000171589 after 6600 LBFGS steps Proposed step size: 0.0000434835 New energy: -10089.8745322032 LBFGS step = 0.000043483 Function value and RMS = -10089.8745322032 0.0000201038 after 6601 LBFGS steps Proposed step size: 0.0000899995 New energy: -10089.8745322693 LBFGS step = 0.000090000 Function value and RMS = -10089.8745322693 0.0000476372 after 6602 LBFGS steps Proposed step size: 0.0000074844 New energy: -10089.8745322432 LBFGS step = 0.000007484 Function value and RMS = -10089.8745322432 0.0000173833 after 6603 LBFGS steps Proposed step size: 0.0000148224 New energy: -10089.8745322917 LBFGS step = 0.000014822 Function value and RMS = -10089.8745322917 0.0000141474 after 6604 LBFGS steps Proposed step size: 0.0000373951 New energy: -10089.8745322302 LBFGS step = 0.000037395 Function value and RMS = -10089.8745322302 0.0000179715 after 6605 LBFGS steps Proposed step size: 0.0000547663 New energy: -10089.8745321287 LBFGS step = 0.000054766 Function value and RMS = -10089.8745321287 0.0000199811 after 6606 LBFGS steps Proposed step size: 0.0001437409 New energy: -10089.8745321510 LBFGS step = 0.000143741 Function value and RMS = -10089.8745321510 0.0000751585 after 6607 LBFGS steps Proposed step size: 0.0000232777 New energy: -10089.8745321967 LBFGS step = 0.000023278 Function value and RMS = -10089.8745321967 0.0000166086 after 6608 LBFGS steps Proposed step size: 0.0000009794 New energy: -10089.8745322227 LBFGS step = 0.000000979 Function value and RMS = -10089.8745322227 0.0000128310 after 6609 LBFGS steps Proposed step size: 0.0000330689 New energy: -10089.8745321780 LBFGS step = 0.000033069 Function value and RMS = -10089.8745321780 0.0000171188 after 6610 LBFGS steps Proposed step size: 0.0000510295 New energy: -10089.8745322451 LBFGS step = 0.000051029 Function value and RMS = -10089.8745322451 0.0000259589 after 6611 LBFGS steps Proposed step size: 0.0000920999 New energy: -10089.8745321995 LBFGS step = 0.000092100 Function value and RMS = -10089.8745321995 0.0000191589 after 6612 LBFGS steps Proposed step size: 0.0000385191 New energy: -10089.8745321967 LBFGS step = 0.000038519 Function value and RMS = -10089.8745321967 0.0000156487 after 6613 LBFGS steps Proposed step size: 0.0000605868 New energy: -10089.8745322498 LBFGS step = 0.000060587 Function value and RMS = -10089.8745322498 0.0000242388 after 6614 LBFGS steps Proposed step size: 0.0000390155 New energy: -10089.8745322181 LBFGS step = 0.000039016 Function value and RMS = -10089.8745322181 0.0000254572 after 6615 LBFGS steps Proposed step size: 0.0000229170 New energy: -10089.8745321529 LBFGS step = 0.000022917 Function value and RMS = -10089.8745321529 0.0000196097 after 6616 LBFGS steps Proposed step size: 0.0000690322 New energy: -10089.8745322200 LBFGS step = 0.000069032 Function value and RMS = -10089.8745322200 0.0000277662 after 6617 LBFGS steps Proposed step size: 0.0000444402 New energy: -10089.8745322153 LBFGS step = 0.000044440 Function value and RMS = -10089.8745322153 0.0000264411 after 6618 LBFGS steps Proposed step size: 0.0000131375 New energy: -10089.8745322404 LBFGS step = 0.000013138 Function value and RMS = -10089.8745322404 0.0000200850 after 6619 LBFGS steps Proposed step size: 0.0000817703 New energy: -10089.8745322470 LBFGS step = 0.000081770 Function value and RMS = -10089.8745322470 0.0000191324 after 6620 LBFGS steps Proposed step size: 0.0000431898 New energy: -10089.8745321669 LBFGS step = 0.000043190 Function value and RMS = -10089.8745321669 0.0000272173 after 6621 LBFGS steps Proposed step size: 0.0000244689 New energy: -10089.8745322572 LBFGS step = 0.000024469 Function value and RMS = -10089.8745322572 0.0000205179 after 6622 LBFGS steps Proposed step size: 0.0000709802 New energy: -10089.8745322553 LBFGS step = 0.000070980 Function value and RMS = -10089.8745322553 0.0000201279 after 6623 LBFGS steps Proposed step size: 0.0000336258 New energy: -10089.8745322209 LBFGS step = 0.000033626 Function value and RMS = -10089.8745322209 0.0000258226 after 6624 LBFGS steps Proposed step size: 0.0000039099 New energy: -10089.8745321883 LBFGS step = 0.000003910 Function value and RMS = -10089.8745321883 0.0000175830 after 6625 LBFGS steps Proposed step size: 0.0000347276 New energy: -10089.8745322181 LBFGS step = 0.000034728 Function value and RMS = -10089.8745322181 0.0000157603 after 6626 LBFGS steps Proposed step size: 0.0000316607 New energy: -10089.8745322274 LBFGS step = 0.000031661 Function value and RMS = -10089.8745322274 0.0000172971 after 6627 LBFGS steps Proposed step size: 0.0000960040 New energy: -10089.8745322060 LBFGS step = 0.000096004 Function value and RMS = -10089.8745322060 0.0000535870 after 6628 LBFGS steps Proposed step size: 0.0000370870 New energy: -10089.8745322088 LBFGS step = 0.000037087 Function value and RMS = -10089.8745322088 0.0000155680 after 6629 LBFGS steps Proposed step size: 0.0000068668 New energy: -10089.8745322162 LBFGS step = 0.000006867 Function value and RMS = -10089.8745322162 0.0000121303 after 6630 LBFGS steps Proposed step size: 0.0000299379 New energy: -10089.8745321715 LBFGS step = 0.000029938 Function value and RMS = -10089.8745321715 0.0000160594 after 6631 LBFGS steps Proposed step size: 0.0000576813 New energy: -10089.8745322749 LBFGS step = 0.000057681 Function value and RMS = -10089.8745322749 0.0000349417 after 6632 LBFGS steps Proposed step size: 0.0000416478 New energy: -10089.8745322581 LBFGS step = 0.000041648 Function value and RMS = -10089.8745322581 0.0000189861 after 6633 LBFGS steps Proposed step size: 0.0000470026 New energy: -10089.8745322367 LBFGS step = 0.000047003 Function value and RMS = -10089.8745322367 0.0000144043 after 6634 LBFGS steps Proposed step size: 0.0000436991 New energy: -10089.8745322190 LBFGS step = 0.000043699 Function value and RMS = -10089.8745322190 0.0000197236 after 6635 LBFGS steps Proposed step size: 0.0000751273 New energy: -10089.8745322805 LBFGS step = 0.000075127 Function value and RMS = -10089.8745322805 0.0000283005 after 6636 LBFGS steps Proposed step size: 0.0000433574 New energy: -10089.8745322358 LBFGS step = 0.000043357 Function value and RMS = -10089.8745322358 0.0000193967 after 6637 LBFGS steps Proposed step size: 0.0000354658 New energy: -10089.8745322544 LBFGS step = 0.000035466 Function value and RMS = -10089.8745322544 0.0000173066 after 6638 LBFGS steps Proposed step size: 0.0000417669 New energy: -10089.8745322470 LBFGS step = 0.000041767 Function value and RMS = -10089.8745322470 0.0000247177 after 6639 LBFGS steps Proposed step size: 0.0000478072 New energy: -10089.8745322237 LBFGS step = 0.000047807 Function value and RMS = -10089.8745322237 0.0000202976 after 6640 LBFGS steps Proposed step size: 0.0000631673 New energy: -10089.8745322274 LBFGS step = 0.000063167 Function value and RMS = -10089.8745322274 0.0000215085 after 6641 LBFGS steps Proposed step size: 0.0000925215 New energy: -10089.8745322526 LBFGS step = 0.000092521 Function value and RMS = -10089.8745322526 0.0000279281 after 6642 LBFGS steps Proposed step size: 0.0000366426 New energy: -10089.8745323224 LBFGS step = 0.000036643 Function value and RMS = -10089.8745323224 0.0000204604 after 6643 LBFGS steps Proposed step size: 0.0000444378 New energy: -10089.8745322553 LBFGS step = 0.000044438 Function value and RMS = -10089.8745322553 0.0000200826 after 6644 LBFGS steps Proposed step size: 0.0000642322 New energy: -10089.8745322404 LBFGS step = 0.000064232 Function value and RMS = -10089.8745322404 0.0000261048 after 6645 LBFGS steps Proposed step size: 0.0000966976 New energy: -10089.8745322805 LBFGS step = 0.000096698 Function value and RMS = -10089.8745322805 0.0000286748 after 6646 LBFGS steps Proposed step size: 0.0000384579 New energy: -10089.8745322246 LBFGS step = 0.000038458 Function value and RMS = -10089.8745322246 0.0000196810 after 6647 LBFGS steps Proposed step size: 0.0000314150 New energy: -10089.8745322758 LBFGS step = 0.000031415 Function value and RMS = -10089.8745322758 0.0000194022 after 6648 LBFGS steps Proposed step size: 0.0000519125 New energy: -10089.8745323308 LBFGS step = 0.000051912 Function value and RMS = -10089.8745323308 0.0000235910 after 6649 LBFGS steps Proposed step size: 0.0000976801 New energy: -10089.8745322730 LBFGS step = 0.000097680 Function value and RMS = -10089.8745322730 0.0000383846 after 6650 LBFGS steps Proposed step size: 0.0000023870 New energy: -10089.8745322879 LBFGS step = 0.000002387 Function value and RMS = -10089.8745322879 0.0000162675 after 6651 LBFGS steps Proposed step size: 0.0000156270 New energy: -10089.8745322013 LBFGS step = 0.000015627 Function value and RMS = -10089.8745322013 0.0000168535 after 6652 LBFGS steps Proposed step size: 0.0000375151 New energy: -10089.8745322675 LBFGS step = 0.000037515 Function value and RMS = -10089.8745322675 0.0000203737 after 6653 LBFGS steps Proposed step size: 0.0000800700 New energy: -10089.8745322693 LBFGS step = 0.000080070 Function value and RMS = -10089.8745322693 0.0000346114 after 6654 LBFGS steps Proposed step size: 0.0001071671 New energy: -10089.8745323028 LBFGS step = 0.000107167 Function value and RMS = -10089.8745323028 0.0000240667 after 6655 LBFGS steps Proposed step size: 0.0000064718 New energy: -10089.8745322628 LBFGS step = 0.000006472 Function value and RMS = -10089.8745322628 0.0000147838 after 6656 LBFGS steps Proposed step size: 0.0000208055 New energy: -10089.8745322470 LBFGS step = 0.000020805 Function value and RMS = -10089.8745322470 0.0000190367 after 6657 LBFGS steps Proposed step size: 0.0000426327 New energy: -10089.8745323541 LBFGS step = 0.000042633 Function value and RMS = -10089.8745323541 0.0000265891 after 6658 LBFGS steps Proposed step size: 0.0000647701 New energy: -10089.8745323000 LBFGS step = 0.000064770 Function value and RMS = -10089.8745323000 0.0000204824 after 6659 LBFGS steps Proposed step size: 0.0000812420 New energy: -10089.8745323131 LBFGS step = 0.000081242 Function value and RMS = -10089.8745323131 0.0000324843 after 6660 LBFGS steps Proposed step size: 0.0000490826 New energy: -10089.8745322339 LBFGS step = 0.000049083 Function value and RMS = -10089.8745322339 0.0000177917 after 6661 LBFGS steps Proposed step size: 0.0000102791 New energy: -10089.8745322404 LBFGS step = 0.000010279 Function value and RMS = -10089.8745322404 0.0000171632 after 6662 LBFGS steps Proposed step size: 0.0000434610 New energy: -10089.8745322600 LBFGS step = 0.000043461 Function value and RMS = -10089.8745322600 0.0000252271 after 6663 LBFGS steps Proposed step size: 0.0000718621 New energy: -10089.8745322609 LBFGS step = 0.000071862 Function value and RMS = -10089.8745322609 0.0000375409 after 6664 LBFGS steps Proposed step size: 0.0000027700 New energy: -10089.8745323010 LBFGS step = 0.000002770 Function value and RMS = -10089.8745323010 0.0000158781 after 6665 LBFGS steps Proposed step size: 0.0000181590 New energy: -10089.8745323466 LBFGS step = 0.000018159 Function value and RMS = -10089.8745323466 0.0000139166 after 6666 LBFGS steps Proposed step size: 0.0000401427 New energy: -10089.8745323280 LBFGS step = 0.000040143 Function value and RMS = -10089.8745323280 0.0000180251 after 6667 LBFGS steps Proposed step size: 0.0000650131 New energy: -10089.8745322665 LBFGS step = 0.000065013 Function value and RMS = -10089.8745322665 0.0000317816 after 6668 LBFGS steps Proposed step size: 0.0000748378 New energy: -10089.8745322684 LBFGS step = 0.000074838 Function value and RMS = -10089.8745322684 0.0000181093 after 6669 LBFGS steps Proposed step size: 0.0000225763 New energy: -10089.8745322553 LBFGS step = 0.000022576 Function value and RMS = -10089.8745322553 0.0000140034 after 6670 LBFGS steps Proposed step size: 0.0000379936 New energy: -10089.8745322619 LBFGS step = 0.000037994 Function value and RMS = -10089.8745322619 0.0000255008 after 6671 LBFGS steps Proposed step size: 0.0000314690 New energy: -10089.8745323271 LBFGS step = 0.000031469 Function value and RMS = -10089.8745323271 0.0000238875 after 6672 LBFGS steps Proposed step size: 0.0000196142 New energy: -10089.8745323149 LBFGS step = 0.000019614 Function value and RMS = -10089.8745323149 0.0000184330 after 6673 LBFGS steps Proposed step size: 0.0000673938 New energy: -10089.8745323326 LBFGS step = 0.000067394 Function value and RMS = -10089.8745323326 0.0000228958 after 6674 LBFGS steps Proposed step size: 0.0000467577 New energy: -10089.8745322051 LBFGS step = 0.000046758 Function value and RMS = -10089.8745322051 0.0000285203 after 6675 LBFGS steps Proposed step size: 0.0000110876 New energy: -10089.8745322786 LBFGS step = 0.000011088 Function value and RMS = -10089.8745322786 0.0000198363 after 6676 LBFGS steps Proposed step size: 0.0000571309 New energy: -10089.8745322609 LBFGS step = 0.000057131 Function value and RMS = -10089.8745322609 0.0000167931 after 6677 LBFGS steps Proposed step size: 0.0000282244 New energy: -10089.8745323466 LBFGS step = 0.000028224 Function value and RMS = -10089.8745323466 0.0000180866 after 6678 LBFGS steps Proposed step size: 0.0000996055 New energy: -10089.8745323252 LBFGS step = 0.000099606 Function value and RMS = -10089.8745323252 0.0000389755 after 6679 LBFGS steps Proposed step size: 0.0000164643 New energy: -10089.8745322181 LBFGS step = 0.000016464 Function value and RMS = -10089.8745322181 0.0000167029 after 6680 LBFGS steps Proposed step size: 0.0000024215 New energy: -10089.8745323643 LBFGS step = 0.000002421 Function value and RMS = -10089.8745323643 0.0000159453 after 6681 LBFGS steps Proposed step size: 0.0000254897 New energy: -10089.8745323569 LBFGS step = 0.000025490 Function value and RMS = -10089.8745323569 0.0000220407 after 6682 LBFGS steps Proposed step size: 0.0000926146 New energy: -10089.8745322451 LBFGS step = 0.000092615 Function value and RMS = -10089.8745322451 0.0000463578 after 6683 LBFGS steps Proposed step size: 0.0000049490 New energy: -10089.8745323410 LBFGS step = 0.000004949 Function value and RMS = -10089.8745323410 0.0000173650 after 6684 LBFGS steps Proposed step size: 0.0000271718 New energy: -10089.8745323708 LBFGS step = 0.000027172 Function value and RMS = -10089.8745323708 0.0000135069 after 6685 LBFGS steps Proposed step size: 0.0000420979 New energy: -10089.8745323597 LBFGS step = 0.000042098 Function value and RMS = -10089.8745323597 0.0000173808 after 6686 LBFGS steps Proposed step size: 0.0000611955 New energy: -10089.8745322786 LBFGS step = 0.000061196 Function value and RMS = -10089.8745322786 0.0000238163 after 6687 LBFGS steps Proposed step size: 0.0001226106 New energy: -10089.8745322982 LBFGS step = 0.000122611 Function value and RMS = -10089.8745322982 0.0000458407 after 6688 LBFGS steps Proposed step size: 0.0000306885 New energy: -10089.8745323233 LBFGS step = 0.000030688 Function value and RMS = -10089.8745323233 0.0000144733 after 6689 LBFGS steps Proposed step size: 0.0000108290 New energy: -10089.8745322954 LBFGS step = 0.000010829 Function value and RMS = -10089.8745322954 0.0000138965 after 6690 LBFGS steps Proposed step size: 0.0000141619 New energy: -10089.8745323354 LBFGS step = 0.000014162 Function value and RMS = -10089.8745323354 0.0000183709 after 6691 LBFGS steps Proposed step size: 0.0000568077 New energy: -10089.8745322730 LBFGS step = 0.000056808 Function value and RMS = -10089.8745322730 0.0000334787 after 6692 LBFGS steps Proposed step size: 0.0000717700 New energy: -10089.8745323475 LBFGS step = 0.000071770 Function value and RMS = -10089.8745323475 0.0000182938 after 6693 LBFGS steps Proposed step size: 0.0000480117 New energy: -10089.8745323280 LBFGS step = 0.000048012 Function value and RMS = -10089.8745323280 0.0000141816 after 6694 LBFGS steps Proposed step size: 0.0000728458 New energy: -10089.8745323038 LBFGS step = 0.000072846 Function value and RMS = -10089.8745323038 0.0000203914 after 6695 LBFGS steps Proposed step size: 0.0000660509 New energy: -10089.8745322879 LBFGS step = 0.000066051 Function value and RMS = -10089.8745322879 0.0000303118 after 6696 LBFGS steps Proposed step size: 0.0000148791 New energy: -10089.8745323485 LBFGS step = 0.000014879 Function value and RMS = -10089.8745323485 0.0000191157 after 6697 LBFGS steps Proposed step size: 0.0000164641 New energy: -10089.8745323252 LBFGS step = 0.000016464 Function value and RMS = -10089.8745323252 0.0000156336 after 6698 LBFGS steps Proposed step size: 0.0000224711 New energy: -10089.8745323457 LBFGS step = 0.000022471 Function value and RMS = -10089.8745323457 0.0000201117 after 6699 LBFGS steps Proposed step size: 0.0000615593 New energy: -10089.8745322758 LBFGS step = 0.000061559 Function value and RMS = -10089.8745322758 0.0000205260 after 6700 LBFGS steps Proposed step size: 0.0000775879 New energy: -10089.8745323522 LBFGS step = 0.000077588 Function value and RMS = -10089.8745323522 0.0000267230 after 6701 LBFGS steps Proposed step size: 0.0000744126 New energy: -10089.8745323094 LBFGS step = 0.000074413 Function value and RMS = -10089.8745323094 0.0000193551 after 6702 LBFGS steps Proposed step size: 0.0000371242 New energy: -10089.8745323066 LBFGS step = 0.000037124 Function value and RMS = -10089.8745323066 0.0000172219 after 6703 LBFGS steps Proposed step size: 0.0000304269 New energy: -10089.8745323215 LBFGS step = 0.000030427 Function value and RMS = -10089.8745323215 0.0000201292 after 6704 LBFGS steps Proposed step size: 0.0000620172 New energy: -10089.8745323410 LBFGS step = 0.000062017 Function value and RMS = -10089.8745323410 0.0000294383 after 6705 LBFGS steps Proposed step size: 0.0000261272 New energy: -10089.8745322898 LBFGS step = 0.000026127 Function value and RMS = -10089.8745322898 0.0000161730 after 6706 LBFGS steps Proposed step size: 0.0000304416 New energy: -10089.8745323783 LBFGS step = 0.000030442 Function value and RMS = -10089.8745323783 0.0000163377 after 6707 LBFGS steps Proposed step size: 0.0000427249 New energy: -10089.8745323587 LBFGS step = 0.000042725 Function value and RMS = -10089.8745323587 0.0000213242 after 6708 LBFGS steps Proposed step size: 0.0000741419 New energy: -10089.8745323177 LBFGS step = 0.000074142 Function value and RMS = -10089.8745323177 0.0000216773 after 6709 LBFGS steps Proposed step size: 0.0000369213 New energy: -10089.8745322963 LBFGS step = 0.000036921 Function value and RMS = -10089.8745322963 0.0000163296 after 6710 LBFGS steps Proposed step size: 0.0000410438 New energy: -10089.8745323215 LBFGS step = 0.000041044 Function value and RMS = -10089.8745323215 0.0000176467 after 6711 LBFGS steps Proposed step size: 0.0000332059 New energy: -10089.8745323904 LBFGS step = 0.000033206 Function value and RMS = -10089.8745323904 0.0000207984 after 6712 LBFGS steps Proposed step size: 0.0000434277 New energy: -10089.8745323438 LBFGS step = 0.000043428 Function value and RMS = -10089.8745323438 0.0000192668 after 6713 LBFGS steps Proposed step size: 0.0000521925 New energy: -10089.8745323317 LBFGS step = 0.000052193 Function value and RMS = -10089.8745323317 0.0000201246 after 6714 LBFGS steps Proposed step size: 0.0000222037 New energy: -10089.8745323708 LBFGS step = 0.000022204 Function value and RMS = -10089.8745323708 0.0000169448 after 6715 LBFGS steps Proposed step size: 0.0000375194 New energy: -10089.8745323298 LBFGS step = 0.000037519 Function value and RMS = -10089.8745323298 0.0000188848 after 6716 LBFGS steps Proposed step size: 0.0000584449 New energy: -10089.8745324109 LBFGS step = 0.000058445 Function value and RMS = -10089.8745324109 0.0000246180 after 6717 LBFGS steps Proposed step size: 0.0000249795 New energy: -10089.8745324239 LBFGS step = 0.000024980 Function value and RMS = -10089.8745324239 0.0000163404 after 6718 LBFGS steps Proposed step size: 0.0000469172 New energy: -10089.8745322879 LBFGS step = 0.000046917 Function value and RMS = -10089.8745322879 0.0000172893 after 6719 LBFGS steps Proposed step size: 0.0000379704 New energy: -10089.8745322544 LBFGS step = 0.000037970 Function value and RMS = -10089.8745322544 0.0000206075 after 6720 LBFGS steps Proposed step size: 0.0000628257 New energy: -10089.8745323401 LBFGS step = 0.000062826 Function value and RMS = -10089.8745323401 0.0000195020 after 6721 LBFGS steps Proposed step size: 0.0000849314 New energy: -10089.8745323615 LBFGS step = 0.000084931 Function value and RMS = -10089.8745323615 0.0000449057 after 6722 LBFGS steps Proposed step size: 0.0000080717 New energy: -10089.8745323317 LBFGS step = 0.000008072 Function value and RMS = -10089.8745323317 0.0000177552 after 6723 LBFGS steps Proposed step size: 0.0000034107 New energy: -10089.8745323857 LBFGS step = 0.000003411 Function value and RMS = -10089.8745323857 0.0000147475 after 6724 LBFGS steps Proposed step size: 0.0000327358 New energy: -10089.8745323122 LBFGS step = 0.000032736 Function value and RMS = -10089.8745323122 0.0000192173 after 6725 LBFGS steps Proposed step size: 0.0000637691 New energy: -10089.8745323448 LBFGS step = 0.000063769 Function value and RMS = -10089.8745323448 0.0000220492 after 6726 LBFGS steps Proposed step size: 0.0001619535 New energy: -10089.8745323243 LBFGS step = 0.000161953 Function value and RMS = -10089.8745323243 0.0000812918 after 6727 LBFGS steps Proposed step size: 0.0000333944 New energy: -10089.8745324137 LBFGS step = 0.000033394 Function value and RMS = -10089.8745324137 0.0000158005 after 6728 LBFGS steps Proposed step size: 0.0000051884 New energy: -10089.8745324016 LBFGS step = 0.000005188 Function value and RMS = -10089.8745324016 0.0000123384 after 6729 LBFGS steps Proposed step size: 0.0000371453 New energy: -10089.8745323727 LBFGS step = 0.000037145 Function value and RMS = -10089.8745323727 0.0000165481 after 6730 LBFGS steps Proposed step size: 0.0000495358 New energy: -10089.8745323755 LBFGS step = 0.000049536 Function value and RMS = -10089.8745323755 0.0000208411 after 6731 LBFGS steps Proposed step size: 0.0001336426 New energy: -10089.8745323932 LBFGS step = 0.000133643 Function value and RMS = -10089.8745323932 0.0000512829 after 6732 LBFGS steps Proposed step size: 0.0000157332 New energy: -10089.8745323643 LBFGS step = 0.000015733 Function value and RMS = -10089.8745323643 0.0000144249 after 6733 LBFGS steps Proposed step size: 0.0000013034 New energy: -10089.8745323773 LBFGS step = 0.000001303 Function value and RMS = -10089.8745323773 0.0000132652 after 6734 LBFGS steps Proposed step size: 0.0000252421 New energy: -10089.8745324388 LBFGS step = 0.000025242 Function value and RMS = -10089.8745324388 0.0000177395 after 6735 LBFGS steps Proposed step size: 0.0000612583 New energy: -10089.8745323503 LBFGS step = 0.000061258 Function value and RMS = -10089.8745323503 0.0000381803 after 6736 LBFGS steps Proposed step size: 0.0000436754 New energy: -10089.8745323503 LBFGS step = 0.000043675 Function value and RMS = -10089.8745323503 0.0000182122 after 6737 LBFGS steps Proposed step size: 0.0000418072 New energy: -10089.8745323373 LBFGS step = 0.000041807 Function value and RMS = -10089.8745323373 0.0000137406 after 6738 LBFGS steps Proposed step size: 0.0000429407 New energy: -10089.8745323662 LBFGS step = 0.000042941 Function value and RMS = -10089.8745323662 0.0000165797 after 6739 LBFGS steps Proposed step size: 0.0000654435 New energy: -10089.8745323373 LBFGS step = 0.000065444 Function value and RMS = -10089.8745323373 0.0000288867 after 6740 LBFGS steps Proposed step size: 0.0000434987 New energy: -10089.8745324202 LBFGS step = 0.000043499 Function value and RMS = -10089.8745324202 0.0000174960 after 6741 LBFGS steps Proposed step size: 0.0000152120 New energy: -10089.8745323457 LBFGS step = 0.000015212 Function value and RMS = -10089.8745323457 0.0000137646 after 6742 LBFGS steps Proposed step size: 0.0000256048 New energy: -10089.8745323792 LBFGS step = 0.000025605 Function value and RMS = -10089.8745323792 0.0000202253 after 6743 LBFGS steps Proposed step size: 0.0000373634 New energy: -10089.8745324165 LBFGS step = 0.000037363 Function value and RMS = -10089.8745324165 0.0000248122 after 6744 LBFGS steps Proposed step size: 0.0000286635 New energy: -10089.8745324071 LBFGS step = 0.000028664 Function value and RMS = -10089.8745324071 0.0000174794 after 6745 LBFGS steps Proposed step size: 0.0000796701 New energy: -10089.8745324025 LBFGS step = 0.000079670 Function value and RMS = -10089.8745324025 0.0000170412 after 6746 LBFGS steps Proposed step size: 0.0000476077 New energy: -10089.8745323485 LBFGS step = 0.000047608 Function value and RMS = -10089.8745323485 0.0000260114 after 6747 LBFGS steps Proposed step size: 0.0000250264 New energy: -10089.8745323354 LBFGS step = 0.000025026 Function value and RMS = -10089.8745323354 0.0000199151 after 6748 LBFGS steps Proposed step size: 0.0000745577 New energy: -10089.8745324304 LBFGS step = 0.000074558 Function value and RMS = -10089.8745324304 0.0000170706 after 6749 LBFGS steps Proposed step size: 0.0000374021 New energy: -10089.8745324416 LBFGS step = 0.000037402 Function value and RMS = -10089.8745324416 0.0000287589 after 6750 LBFGS steps Proposed step size: 0.0000138278 New energy: -10089.8745324425 LBFGS step = 0.000013828 Function value and RMS = -10089.8745324425 0.0000189905 after 6751 LBFGS steps Proposed step size: 0.0000515448 New energy: -10089.8745323960 LBFGS step = 0.000051545 Function value and RMS = -10089.8745323960 0.0000160615 after 6752 LBFGS steps Proposed step size: 0.0000434440 New energy: -10089.8745324165 LBFGS step = 0.000043444 Function value and RMS = -10089.8745324165 0.0000179138 after 6753 LBFGS steps Proposed step size: 0.0001235310 New energy: -10089.8745323988 LBFGS step = 0.000123531 Function value and RMS = -10089.8745323988 0.0000534327 after 6754 LBFGS steps Proposed step size: 0.0000119654 New energy: -10089.8745324071 LBFGS step = 0.000011965 Function value and RMS = -10089.8745324071 0.0000158382 after 6755 LBFGS steps Proposed step size: 0.0000043649 New energy: -10089.8745323578 LBFGS step = 0.000004365 Function value and RMS = -10089.8745323578 0.0000130327 after 6756 LBFGS steps Proposed step size: 0.0000315284 New energy: -10089.8745323448 LBFGS step = 0.000031528 Function value and RMS = -10089.8745323448 0.0000168291 after 6757 LBFGS steps Proposed step size: 0.0000530279 New energy: -10089.8745323094 LBFGS step = 0.000053028 Function value and RMS = -10089.8745323094 0.0000217789 after 6758 LBFGS steps Proposed step size: 0.0001277170 New energy: -10089.8745324146 LBFGS step = 0.000127717 Function value and RMS = -10089.8745324146 0.0000339244 after 6759 LBFGS steps Proposed step size: 0.0000044934 New energy: -10089.8745323885 LBFGS step = 0.000004493 Function value and RMS = -10089.8745323885 0.0000140257 after 6760 LBFGS steps Proposed step size: 0.0000059369 New energy: -10089.8745324183 LBFGS step = 0.000005937 Function value and RMS = -10089.8745324183 0.0000147025 after 6761 LBFGS steps Proposed step size: 0.0000333539 New energy: -10089.8745324044 LBFGS step = 0.000033354 Function value and RMS = -10089.8745324044 0.0000191890 after 6762 LBFGS steps Proposed step size: 0.0000797901 New energy: -10089.8745323569 LBFGS step = 0.000079790 Function value and RMS = -10089.8745323569 0.0000415088 after 6763 LBFGS steps Proposed step size: 0.0000220682 New energy: -10089.8745323755 LBFGS step = 0.000022068 Function value and RMS = -10089.8745323755 0.0000154869 after 6764 LBFGS steps Proposed step size: 0.0000236939 New energy: -10089.8745324574 LBFGS step = 0.000023694 Function value and RMS = -10089.8745324574 0.0000128902 after 6765 LBFGS steps Proposed step size: 0.0000336469 New energy: -10089.8745323792 LBFGS step = 0.000033647 Function value and RMS = -10089.8745323792 0.0000159562 after 6766 LBFGS steps Proposed step size: 0.0000618342 New energy: -10089.8745324388 LBFGS step = 0.000061834 Function value and RMS = -10089.8745324388 0.0000250517 after 6767 LBFGS steps Proposed step size: 0.0000870330 New energy: -10089.8745323801 LBFGS step = 0.000087033 Function value and RMS = -10089.8745323801 0.0000236573 after 6768 LBFGS steps Proposed step size: 0.0000054600 New energy: -10089.8745324006 LBFGS step = 0.000005460 Function value and RMS = -10089.8745324006 0.0000139849 after 6769 LBFGS steps Proposed step size: 0.0000118085 New energy: -10089.8745323829 LBFGS step = 0.000011808 Function value and RMS = -10089.8745323829 0.0000177427 after 6770 LBFGS steps Proposed step size: 0.0000338694 New energy: -10089.8745324053 LBFGS step = 0.000033869 Function value and RMS = -10089.8745324053 0.0000227585 after 6771 LBFGS steps Proposed step size: 0.0000894113 New energy: -10089.8745324304 LBFGS step = 0.000089411 Function value and RMS = -10089.8745324304 0.0000221843 after 6772 LBFGS steps Proposed step size: 0.0000681696 New energy: -10089.8745325366 LBFGS step = 0.000068170 Function value and RMS = -10089.8745325366 0.0000229672 after 6773 LBFGS steps Proposed step size: 0.0000490938 New energy: -10089.8745324435 LBFGS step = 0.000049094 Function value and RMS = -10089.8745324435 0.0000184957 after 6774 LBFGS steps Proposed step size: 0.0000427091 New energy: -10089.8745324379 LBFGS step = 0.000042709 Function value and RMS = -10089.8745324379 0.0000194085 after 6775 LBFGS steps Proposed step size: 0.0000588599 New energy: -10089.8745324379 LBFGS step = 0.000058860 Function value and RMS = -10089.8745324379 0.0000292023 after 6776 LBFGS steps Proposed step size: 0.0000387002 New energy: -10089.8745323643 LBFGS step = 0.000038700 Function value and RMS = -10089.8745323643 0.0000176412 after 6777 LBFGS steps Proposed step size: 0.0000263490 New energy: -10089.8745324044 LBFGS step = 0.000026349 Function value and RMS = -10089.8745324044 0.0000160166 after 6778 LBFGS steps Proposed step size: 0.0000417479 New energy: -10089.8745324584 LBFGS step = 0.000041748 Function value and RMS = -10089.8745324584 0.0000221258 after 6779 LBFGS steps Proposed step size: 0.0000659377 New energy: -10089.8745324211 LBFGS step = 0.000065938 Function value and RMS = -10089.8745324211 0.0000265295 after 6780 LBFGS steps Proposed step size: 0.0000320482 New energy: -10089.8745323848 LBFGS step = 0.000032048 Function value and RMS = -10089.8745323848 0.0000161247 after 6781 LBFGS steps Proposed step size: 0.0000511442 New energy: -10089.8745324146 LBFGS step = 0.000051144 Function value and RMS = -10089.8745324146 0.0000166101 after 6782 LBFGS steps Proposed step size: 0.0000342749 New energy: -10089.8745323988 LBFGS step = 0.000034275 Function value and RMS = -10089.8745323988 0.0000207343 after 6783 LBFGS steps Proposed step size: 0.0000623918 New energy: -10089.8745323950 LBFGS step = 0.000062392 Function value and RMS = -10089.8745323950 0.0000189511 after 6784 LBFGS steps Proposed step size: 0.0000604567 New energy: -10089.8745324351 LBFGS step = 0.000060457 Function value and RMS = -10089.8745324351 0.0000289484 after 6785 LBFGS steps Proposed step size: 0.0000264722 New energy: -10089.8745323708 LBFGS step = 0.000026472 Function value and RMS = -10089.8745323708 0.0000164721 after 6786 LBFGS steps Proposed step size: 0.0000158456 New energy: -10089.8745324370 LBFGS step = 0.000015846 Function value and RMS = -10089.8745324370 0.0000154096 after 6787 LBFGS steps Proposed step size: 0.0000376866 New energy: -10089.8745323932 LBFGS step = 0.000037687 Function value and RMS = -10089.8745323932 0.0000213983 after 6788 LBFGS steps Proposed step size: 0.0000621402 New energy: -10089.8745324239 LBFGS step = 0.000062140 Function value and RMS = -10089.8745324239 0.0000215395 after 6789 LBFGS steps Proposed step size: 0.0000375310 New energy: -10089.8745323624 LBFGS step = 0.000037531 Function value and RMS = -10089.8745323624 0.0000160601 after 6790 LBFGS steps Proposed step size: 0.0000644813 New energy: -10089.8745324342 LBFGS step = 0.000064481 Function value and RMS = -10089.8745324342 0.0000188504 after 6791 LBFGS steps Proposed step size: 0.0000407632 New energy: -10089.8745324304 LBFGS step = 0.000040763 Function value and RMS = -10089.8745324304 0.0000227179 after 6792 LBFGS steps Proposed step size: 0.0000364911 New energy: -10089.8745324211 LBFGS step = 0.000036491 Function value and RMS = -10089.8745324211 0.0000185917 after 6793 LBFGS steps Proposed step size: 0.0000778066 New energy: -10089.8745323513 LBFGS step = 0.000077807 Function value and RMS = -10089.8745323513 0.0000360798 after 6794 LBFGS steps Proposed step size: 0.0000226306 New energy: -10089.8745324304 LBFGS step = 0.000022631 Function value and RMS = -10089.8745324304 0.0000176076 after 6795 LBFGS steps Proposed step size: 0.0000104505 New energy: -10089.8745324342 LBFGS step = 0.000010451 Function value and RMS = -10089.8745324342 0.0000158874 after 6796 LBFGS steps Proposed step size: 0.0000643269 New energy: -10089.8745324332 LBFGS step = 0.000064327 Function value and RMS = -10089.8745324332 0.0000205131 after 6797 LBFGS steps Proposed step size: 0.0000895033 New energy: -10089.8745324118 LBFGS step = 0.000089503 Function value and RMS = -10089.8745324118 0.0000496330 after 6798 LBFGS steps Proposed step size: 0.0000043704 New energy: -10089.8745324342 LBFGS step = 0.000004370 Function value and RMS = -10089.8745324342 0.0000196682 after 6799 LBFGS steps Proposed step size: 0.0000232449 New energy: -10089.8745324528 LBFGS step = 0.000023245 Function value and RMS = -10089.8745324528 0.0000134628 after 6800 LBFGS steps Proposed step size: 0.0000476208 New energy: -10089.8745324286 LBFGS step = 0.000047621 Function value and RMS = -10089.8745324286 0.0000178776 after 6801 LBFGS steps Proposed step size: 0.0000562059 New energy: -10089.8745324630 LBFGS step = 0.000056206 Function value and RMS = -10089.8745324630 0.0000191506 after 6802 LBFGS steps Proposed step size: 0.0001321728 New energy: -10089.8745324109 LBFGS step = 0.000132173 Function value and RMS = -10089.8745324109 0.0000550119 after 6803 LBFGS steps Proposed step size: 0.0000566909 New energy: -10089.8745323829 LBFGS step = 0.000056691 Function value and RMS = -10089.8745323829 0.0000156236 after 6804 LBFGS steps Proposed step size: 0.0000015731 New energy: -10089.8745323876 LBFGS step = 0.000001573 Function value and RMS = -10089.8745323876 0.0000120129 after 6805 LBFGS steps Proposed step size: 0.0000260057 New energy: -10089.8745324407 LBFGS step = 0.000026006 Function value and RMS = -10089.8745324407 0.0000157806 after 6806 LBFGS steps Proposed step size: 0.0000633030 New energy: -10089.8745324146 LBFGS step = 0.000063303 Function value and RMS = -10089.8745324146 0.0000464742 after 6807 LBFGS steps Proposed step size: 0.0000213112 New energy: -10089.8745324910 LBFGS step = 0.000021311 Function value and RMS = -10089.8745324910 0.0000193481 after 6808 LBFGS steps Proposed step size: 0.0000424964 New energy: -10089.8745324649 LBFGS step = 0.000042496 Function value and RMS = -10089.8745324649 0.0000133393 after 6809 LBFGS steps Proposed step size: 0.0000569998 New energy: -10089.8745324379 LBFGS step = 0.000057000 Function value and RMS = -10089.8745324379 0.0000169088 after 6810 LBFGS steps Proposed step size: 0.0000700598 New energy: -10089.8745324686 LBFGS step = 0.000070060 Function value and RMS = -10089.8745324686 0.0000186826 after 6811 LBFGS steps Proposed step size: 0.0001991908 New energy: -10089.8745323932 LBFGS step = 0.000199191 Function value and RMS = -10089.8745323932 0.0001003538 after 6812 LBFGS steps Proposed step size: 0.0000567055 New energy: -10089.8745324146 LBFGS step = 0.000056706 Function value and RMS = -10089.8745324146 0.0000170609 after 6813 LBFGS steps Proposed step size: 0.0000051602 New energy: -10089.8745324621 LBFGS step = 0.000005160 Function value and RMS = -10089.8745324621 0.0000130968 after 6814 LBFGS steps Proposed step size: 0.0000383970 New energy: -10089.8745324463 LBFGS step = 0.000038397 Function value and RMS = -10089.8745324463 0.0000163597 after 6815 LBFGS steps Proposed step size: 0.0000741308 New energy: -10089.8745324695 LBFGS step = 0.000074131 Function value and RMS = -10089.8745324695 0.0000269062 after 6816 LBFGS steps Proposed step size: 0.0001330001 New energy: -10089.8745324016 LBFGS step = 0.000133000 Function value and RMS = -10089.8745324016 0.0000219560 after 6817 LBFGS steps Proposed step size: 0.0000373943 New energy: -10089.8745324509 LBFGS step = 0.000037394 Function value and RMS = -10089.8745324509 0.0000148723 after 6818 LBFGS steps Proposed step size: 0.0000582764 New energy: -10089.8745324826 LBFGS step = 0.000058276 Function value and RMS = -10089.8745324826 0.0000199906 after 6819 LBFGS steps Proposed step size: 0.0000517123 New energy: -10089.8745324695 LBFGS step = 0.000051712 Function value and RMS = -10089.8745324695 0.0000287842 after 6820 LBFGS steps Proposed step size: 0.0000396970 New energy: -10089.8745324034 LBFGS step = 0.000039697 Function value and RMS = -10089.8745324034 0.0000205377 after 6821 LBFGS steps Proposed step size: 0.0000850365 New energy: -10089.8745325338 LBFGS step = 0.000085036 Function value and RMS = -10089.8745325338 0.0000218628 after 6822 LBFGS steps Proposed step size: 0.0000612609 New energy: -10089.8745324127 LBFGS step = 0.000061261 Function value and RMS = -10089.8745324127 0.0000286335 after 6823 LBFGS steps Proposed step size: 0.0000162442 New energy: -10089.8745324295 LBFGS step = 0.000016244 Function value and RMS = -10089.8745324295 0.0000201871 after 6824 LBFGS steps Proposed step size: 0.0000780030 New energy: -10089.8745324556 LBFGS step = 0.000078003 Function value and RMS = -10089.8745324556 0.0000159256 after 6825 LBFGS steps Proposed step size: 0.0000481680 New energy: -10089.8745324379 LBFGS step = 0.000048168 Function value and RMS = -10089.8745324379 0.0000216362 after 6826 LBFGS steps Proposed step size: 0.0000816081 New energy: -10089.8745324733 LBFGS step = 0.000081608 Function value and RMS = -10089.8745324733 0.0000195566 after 6827 LBFGS steps Proposed step size: 0.0001285990 New energy: -10089.8745324453 LBFGS step = 0.000128599 Function value and RMS = -10089.8745324453 0.0000528051 after 6828 LBFGS steps Proposed step size: 0.0000174190 New energy: -10089.8745324668 LBFGS step = 0.000017419 Function value and RMS = -10089.8745324668 0.0000168894 after 6829 LBFGS steps Proposed step size: 0.0000049477 New energy: -10089.8745324966 LBFGS step = 0.000004948 Function value and RMS = -10089.8745324966 0.0000136215 after 6830 LBFGS steps Proposed step size: 0.0000282141 New energy: -10089.8745324835 LBFGS step = 0.000028214 Function value and RMS = -10089.8745324835 0.0000179549 after 6831 LBFGS steps Proposed step size: 0.0000789299 New energy: -10089.8745325226 LBFGS step = 0.000078930 Function value and RMS = -10089.8745325226 0.0000353982 after 6832 LBFGS steps Proposed step size: 0.0000699610 New energy: -10089.8745324453 LBFGS step = 0.000069961 Function value and RMS = -10089.8745324453 0.0000181489 after 6833 LBFGS steps Proposed step size: 0.0000613816 New energy: -10089.8745325226 LBFGS step = 0.000061382 Function value and RMS = -10089.8745325226 0.0000140858 after 6834 LBFGS steps Proposed step size: 0.0000709306 New energy: -10089.8745324742 LBFGS step = 0.000070931 Function value and RMS = -10089.8745324742 0.0000190865 after 6835 LBFGS steps Proposed step size: 0.0000914094 New energy: -10089.8745325068 LBFGS step = 0.000091409 Function value and RMS = -10089.8745325068 0.0000372187 after 6836 LBFGS steps Proposed step size: 0.0000167406 New energy: -10089.8745324621 LBFGS step = 0.000016741 Function value and RMS = -10089.8745324621 0.0000186841 after 6837 LBFGS steps Proposed step size: 0.0000112302 New energy: -10089.8745325115 LBFGS step = 0.000011230 Function value and RMS = -10089.8745325115 0.0000153366 after 6838 LBFGS steps Proposed step size: 0.0000268577 New energy: -10089.8745324975 LBFGS step = 0.000026858 Function value and RMS = -10089.8745324975 0.0000181418 after 6839 LBFGS steps Proposed step size: 0.0000839473 New energy: -10089.8745325096 LBFGS step = 0.000083947 Function value and RMS = -10089.8745325096 0.0000319430 after 6840 LBFGS steps Proposed step size: 0.0000866879 New energy: -10089.8745325124 LBFGS step = 0.000086688 Function value and RMS = -10089.8745325124 0.0000189988 after 6841 LBFGS steps Proposed step size: 0.0000334176 New energy: -10089.8745324463 LBFGS step = 0.000033418 Function value and RMS = -10089.8745324463 0.0000143637 after 6842 LBFGS steps Proposed step size: 0.0000663479 New energy: -10089.8745324630 LBFGS step = 0.000066348 Function value and RMS = -10089.8745324630 0.0000230218 after 6843 LBFGS steps Proposed step size: 0.0000498856 New energy: -10089.8745324891 LBFGS step = 0.000049886 Function value and RMS = -10089.8745324891 0.0000263854 after 6844 LBFGS steps Proposed step size: 0.0000217197 New energy: -10089.8745325683 LBFGS step = 0.000021720 Function value and RMS = -10089.8745325683 0.0000200188 after 6845 LBFGS steps Proposed step size: 0.0000758842 New energy: -10089.8745324416 LBFGS step = 0.000075884 Function value and RMS = -10089.8745324416 0.0000249991 after 6846 LBFGS steps Proposed step size: 0.0000457283 New energy: -10089.8745324593 LBFGS step = 0.000045728 Function value and RMS = -10089.8745324593 0.0000278838 after 6847 LBFGS steps Proposed step size: 0.0000123864 New energy: -10089.8745325301 LBFGS step = 0.000012386 Function value and RMS = -10089.8745325301 0.0000204483 after 6848 LBFGS steps Proposed step size: 0.0001024813 New energy: -10089.8745324733 LBFGS step = 0.000102481 Function value and RMS = -10089.8745324733 0.0000168787 after 6849 LBFGS steps Proposed step size: 0.0000450815 New energy: -10089.8745325105 LBFGS step = 0.000045081 Function value and RMS = -10089.8745325105 0.0000195094 after 6850 LBFGS steps Proposed step size: 0.0001207867 New energy: -10089.8745325152 LBFGS step = 0.000120787 Function value and RMS = -10089.8745325152 0.0000177808 after 6851 LBFGS steps Proposed step size: 0.0000705560 New energy: -10089.8745324602 LBFGS step = 0.000070556 Function value and RMS = -10089.8745324602 0.0000341127 after 6852 LBFGS steps Proposed step size: 0.0000076212 New energy: -10089.8745324938 LBFGS step = 0.000007621 Function value and RMS = -10089.8745324938 0.0000193081 after 6853 LBFGS steps Proposed step size: 0.0000251479 New energy: -10089.8745325226 LBFGS step = 0.000025148 Function value and RMS = -10089.8745325226 0.0000139685 after 6854 LBFGS steps Proposed step size: 0.0000475392 New energy: -10089.8745324966 LBFGS step = 0.000047539 Function value and RMS = -10089.8745324966 0.0000166395 after 6855 LBFGS steps Proposed step size: 0.0001225049 New energy: -10089.8745325347 LBFGS step = 0.000122505 Function value and RMS = -10089.8745325347 0.0000419553 after 6856 LBFGS steps Proposed step size: 0.0000350431 New energy: -10089.8745325012 LBFGS step = 0.000035043 Function value and RMS = -10089.8745325012 0.0000162569 after 6857 LBFGS steps Proposed step size: 0.0000178710 New energy: -10089.8745325236 LBFGS step = 0.000017871 Function value and RMS = -10089.8745325236 0.0000137875 after 6858 LBFGS steps Proposed step size: 0.0000356209 New energy: -10089.8745325012 LBFGS step = 0.000035621 Function value and RMS = -10089.8745325012 0.0000176053 after 6859 LBFGS steps Proposed step size: 0.0000649185 New energy: -10089.8745325189 LBFGS step = 0.000064918 Function value and RMS = -10089.8745325189 0.0000303031 after 6860 LBFGS steps Proposed step size: 0.0000678798 New energy: -10089.8745324835 LBFGS step = 0.000067880 Function value and RMS = -10089.8745324835 0.0000190049 after 6861 LBFGS steps Proposed step size: 0.0000454360 New energy: -10089.8745324854 LBFGS step = 0.000045436 Function value and RMS = -10089.8745324854 0.0000157985 after 6862 LBFGS steps Proposed step size: 0.0000724395 New energy: -10089.8745324947 LBFGS step = 0.000072439 Function value and RMS = -10089.8745324947 0.0000306702 after 6863 LBFGS steps Proposed step size: 0.0000325325 New energy: -10089.8745324994 LBFGS step = 0.000032532 Function value and RMS = -10089.8745324994 0.0000202886 after 6864 LBFGS steps Proposed step size: 0.0000347905 New energy: -10089.8745325012 LBFGS step = 0.000034790 Function value and RMS = -10089.8745325012 0.0000189902 after 6865 LBFGS steps Proposed step size: 0.0000744399 New energy: -10089.8745325292 LBFGS step = 0.000074440 Function value and RMS = -10089.8745325292 0.0000217782 after 6866 LBFGS steps Proposed step size: 0.0000993545 New energy: -10089.8745326176 LBFGS step = 0.000099355 Function value and RMS = -10089.8745326176 0.0000436987 after 6867 LBFGS steps Proposed step size: 0.0000153875 New energy: -10089.8745326148 LBFGS step = 0.000015387 Function value and RMS = -10089.8745326148 0.0000200406 after 6868 LBFGS steps Proposed step size: 0.0000256362 New energy: -10089.8745326130 LBFGS step = 0.000025636 Function value and RMS = -10089.8745326130 0.0000158790 after 6869 LBFGS steps Proposed step size: 0.0000427370 New energy: -10089.8745326661 LBFGS step = 0.000042737 Function value and RMS = -10089.8745326661 0.0000192211 after 6870 LBFGS steps Proposed step size: 0.0000744104 New energy: -10089.8745326083 LBFGS step = 0.000074410 Function value and RMS = -10089.8745326083 0.0000200852 after 6871 LBFGS steps Proposed step size: 0.0001783518 New energy: -10089.8745326782 LBFGS step = 0.000178352 Function value and RMS = -10089.8745326782 0.0000854292 after 6872 LBFGS steps Proposed step size: 0.0000072490 New energy: -10089.8745326055 LBFGS step = 0.000007249 Function value and RMS = -10089.8745326055 0.0000188917 after 6873 LBFGS steps Proposed step size: 0.0000071527 New energy: -10089.8745326502 LBFGS step = 0.000007153 Function value and RMS = -10089.8745326502 0.0000130210 after 6874 LBFGS steps Proposed step size: 0.0000566746 New energy: -10089.8745326186 LBFGS step = 0.000056675 Function value and RMS = -10089.8745326186 0.0000170346 after 6875 LBFGS steps Proposed step size: 0.0000797650 New energy: -10089.8745326772 LBFGS step = 0.000079765 Function value and RMS = -10089.8745326772 0.0000204080 after 6876 LBFGS steps Proposed step size: 0.0002478180 New energy: -10089.8745326474 LBFGS step = 0.000247818 Function value and RMS = -10089.8745326474 0.0000879687 after 6877 LBFGS steps Proposed step size: 0.0000586675 New energy: -10089.8745326586 LBFGS step = 0.000058668 Function value and RMS = -10089.8745326586 0.0000164531 after 6878 LBFGS steps Proposed step size: 0.0000019724 New energy: -10089.8745327173 LBFGS step = 0.000001972 Function value and RMS = -10089.8745327173 0.0000139092 after 6879 LBFGS steps Proposed step size: 0.0000518438 New energy: -10089.8745326474 LBFGS step = 0.000051844 Function value and RMS = -10089.8745326474 0.0000192022 after 6880 LBFGS steps Proposed step size: 0.0001007021 New energy: -10089.8745325739 LBFGS step = 0.000100702 Function value and RMS = -10089.8745325739 0.0000501227 after 6881 LBFGS steps Proposed step size: 0.0000481784 New energy: -10089.8745326428 LBFGS step = 0.000048178 Function value and RMS = -10089.8745326428 0.0000217162 after 6882 LBFGS steps Proposed step size: 0.0000641774 New energy: -10089.8745326055 LBFGS step = 0.000064177 Function value and RMS = -10089.8745326055 0.0000162157 after 6883 LBFGS steps Proposed step size: 0.0000757638 New energy: -10089.8745326987 LBFGS step = 0.000075764 Function value and RMS = -10089.8745326987 0.0000195593 after 6884 LBFGS steps Proposed step size: 0.0001158800 New energy: -10089.8745326390 LBFGS step = 0.000115880 Function value and RMS = -10089.8745326390 0.0000242557 after 6885 LBFGS steps Proposed step size: 0.0002464968 New energy: -10089.8745326670 LBFGS step = 0.000246497 Function value and RMS = -10089.8745326670 0.0000798776 after 6886 LBFGS steps Proposed step size: 0.0000776670 New energy: -10089.8745326297 LBFGS step = 0.000077667 Function value and RMS = -10089.8745326297 0.0000166628 after 6887 LBFGS steps Proposed step size: 0.0000139092 New energy: -10089.8745327312 LBFGS step = 0.000013909 Function value and RMS = -10089.8745327312 0.0000140367 after 6888 LBFGS steps Proposed step size: 0.0000210901 New energy: -10089.8745327042 LBFGS step = 0.000021090 Function value and RMS = -10089.8745327042 0.0000180572 after 6889 LBFGS steps Proposed step size: 0.0000771451 New energy: -10089.8745327182 LBFGS step = 0.000077145 Function value and RMS = -10089.8745327182 0.0000294065 after 6890 LBFGS steps Proposed step size: 0.0001442887 New energy: -10089.8745327657 LBFGS step = 0.000144289 Function value and RMS = -10089.8745327657 0.0000251816 after 6891 LBFGS steps Proposed step size: 0.0000551932 New energy: -10089.8745326763 LBFGS step = 0.000055193 Function value and RMS = -10089.8745326763 0.0000157684 after 6892 LBFGS steps Proposed step size: 0.0000936325 New energy: -10089.8745326763 LBFGS step = 0.000093633 Function value and RMS = -10089.8745326763 0.0000204987 after 6893 LBFGS steps Proposed step size: 0.0000676327 New energy: -10089.8745327136 LBFGS step = 0.000067633 Function value and RMS = -10089.8745327136 0.0000280469 after 6894 LBFGS steps Proposed step size: 0.0000821231 New energy: -10089.8745327080 LBFGS step = 0.000082123 Function value and RMS = -10089.8745327080 0.0000227493 after 6895 LBFGS steps Proposed step size: 0.0001414897 New energy: -10089.8745327024 LBFGS step = 0.000141490 Function value and RMS = -10089.8745327024 0.0000488860 after 6896 LBFGS steps Proposed step size: 0.0000285326 New energy: -10089.8745326968 LBFGS step = 0.000028533 Function value and RMS = -10089.8745326968 0.0000187014 after 6897 LBFGS steps Proposed step size: 0.0000015469 New energy: -10089.8745326968 LBFGS step = 0.000001547 Function value and RMS = -10089.8745326968 0.0000180221 after 6898 LBFGS steps Proposed step size: 0.0000746150 New energy: -10089.8745326120 LBFGS step = 0.000074615 Function value and RMS = -10089.8745326120 0.0000223007 after 6899 LBFGS steps Proposed step size: 0.0001591469 New energy: -10089.8745326288 LBFGS step = 0.000159147 Function value and RMS = -10089.8745326288 0.0000761356 after 6900 LBFGS steps Proposed step size: 0.0000027272 New energy: -10089.8745326810 LBFGS step = 0.000002727 Function value and RMS = -10089.8745326810 0.0000205421 after 6901 LBFGS steps Proposed step size: 0.0000361409 New energy: -10089.8745327117 LBFGS step = 0.000036141 Function value and RMS = -10089.8745327117 0.0000144972 after 6902 LBFGS steps Proposed step size: 0.0001069255 New energy: -10089.8745327070 LBFGS step = 0.000106925 Function value and RMS = -10089.8745327070 0.0000190047 after 6903 LBFGS steps Proposed step size: 0.0000806464 New energy: -10089.8745326456 LBFGS step = 0.000080646 Function value and RMS = -10089.8745326456 0.0000215674 after 6904 LBFGS steps Proposed step size: 0.0002185447 New energy: -10089.8745326530 LBFGS step = 0.000218545 Function value and RMS = -10089.8745326530 0.0000813337 after 6905 LBFGS steps Proposed step size: 0.0000742939 New energy: -10089.8745326167 LBFGS step = 0.000074294 Function value and RMS = -10089.8745326167 0.0000167696 after 6906 LBFGS steps Proposed step size: 0.0000165896 New energy: -10089.8745326893 LBFGS step = 0.000016590 Function value and RMS = -10089.8745326893 0.0000138864 after 6907 LBFGS steps Proposed step size: 0.0000246019 New energy: -10089.8745327182 LBFGS step = 0.000024602 Function value and RMS = -10089.8745327182 0.0000190855 after 6908 LBFGS steps Proposed step size: 0.0000833458 New energy: -10089.8745326651 LBFGS step = 0.000083346 Function value and RMS = -10089.8745326651 0.0000366441 after 6909 LBFGS steps Proposed step size: 0.0000997343 New energy: -10089.8745326968 LBFGS step = 0.000099734 Function value and RMS = -10089.8745326968 0.0000195370 after 6910 LBFGS steps Proposed step size: 0.0001017562 New energy: -10089.8745326474 LBFGS step = 0.000101756 Function value and RMS = -10089.8745326474 0.0000150230 after 6911 LBFGS steps Proposed step size: 0.0000946351 New energy: -10089.8745326549 LBFGS step = 0.000094635 Function value and RMS = -10089.8745326549 0.0000196719 after 6912 LBFGS steps Proposed step size: 0.0001170995 New energy: -10089.8745326754 LBFGS step = 0.000117100 Function value and RMS = -10089.8745326754 0.0000422415 after 6913 LBFGS steps Proposed step size: 0.0000027870 New energy: -10089.8745326540 LBFGS step = 0.000002787 Function value and RMS = -10089.8745326540 0.0000189261 after 6914 LBFGS steps Proposed step size: 0.0000165149 New energy: -10089.8745326949 LBFGS step = 0.000016515 Function value and RMS = -10089.8745326949 0.0000158244 after 6915 LBFGS steps Proposed step size: 0.0000134376 New energy: -10089.8745326819 LBFGS step = 0.000013438 Function value and RMS = -10089.8745326819 0.0000192152 after 6916 LBFGS steps Proposed step size: 0.0000766247 New energy: -10089.8745326893 LBFGS step = 0.000076625 Function value and RMS = -10089.8745326893 0.0000231919 after 6917 LBFGS steps Proposed step size: 0.0002019461 New energy: -10089.8745326120 LBFGS step = 0.000201946 Function value and RMS = -10089.8745326120 0.0000662746 after 6918 LBFGS steps Proposed step size: 0.0000176016 New energy: -10089.8745327303 LBFGS step = 0.000017602 Function value and RMS = -10089.8745327303 0.0000156438 after 6919 LBFGS steps Proposed step size: 0.0000195654 New energy: -10089.8745327294 LBFGS step = 0.000019565 Function value and RMS = -10089.8745327294 0.0000135207 after 6920 LBFGS steps Proposed step size: 0.0000678461 New energy: -10089.8745326409 LBFGS step = 0.000067846 Function value and RMS = -10089.8745326409 0.0000178670 after 6921 LBFGS steps Proposed step size: 0.0000857593 New energy: -10089.8745327191 LBFGS step = 0.000085759 Function value and RMS = -10089.8745327191 0.0000280801 after 6922 LBFGS steps Proposed step size: 0.0001238072 New energy: -10089.8745327210 LBFGS step = 0.000123807 Function value and RMS = -10089.8745327210 0.0000232355 after 6923 LBFGS steps Proposed step size: 0.0000106570 New energy: -10089.8745327312 LBFGS step = 0.000010657 Function value and RMS = -10089.8745327312 0.0000150060 after 6924 LBFGS steps Proposed step size: 0.0000164249 New energy: -10089.8745326772 LBFGS step = 0.000016425 Function value and RMS = -10089.8745326772 0.0000205773 after 6925 LBFGS steps Proposed step size: 0.0000487982 New energy: -10089.8745326838 LBFGS step = 0.000048798 Function value and RMS = -10089.8745326838 0.0000292254 after 6926 LBFGS steps Proposed step size: 0.0000629280 New energy: -10089.8745327713 LBFGS step = 0.000062928 Function value and RMS = -10089.8745327713 0.0000226819 after 6927 LBFGS steps Proposed step size: 0.0001512635 New energy: -10089.8745326949 LBFGS step = 0.000151264 Function value and RMS = -10089.8745326949 0.0000295153 after 6928 LBFGS steps Proposed step size: 0.0001145223 New energy: -10089.8745327089 LBFGS step = 0.000114522 Function value and RMS = -10089.8745327089 0.0000306671 after 6929 LBFGS steps Proposed step size: 0.0000186043 New energy: -10089.8745327042 LBFGS step = 0.000018604 Function value and RMS = -10089.8745327042 0.0000179152 after 6930 LBFGS steps Proposed step size: 0.0000036011 New energy: -10089.8745326800 LBFGS step = 0.000003601 Function value and RMS = -10089.8745326800 0.0000150780 after 6931 LBFGS steps Proposed step size: 0.0000375083 New energy: -10089.8745327545 LBFGS step = 0.000037508 Function value and RMS = -10089.8745327545 0.0000183751 after 6932 LBFGS steps Proposed step size: 0.0000971699 New energy: -10089.8745327406 LBFGS step = 0.000097170 Function value and RMS = -10089.8745327406 0.0000418361 after 6933 LBFGS steps Proposed step size: 0.0000796351 New energy: -10089.8745326921 LBFGS step = 0.000079635 Function value and RMS = -10089.8745326921 0.0000180814 after 6934 LBFGS steps Proposed step size: 0.0000503121 New energy: -10089.8745327443 LBFGS step = 0.000050312 Function value and RMS = -10089.8745327443 0.0000146536 after 6935 LBFGS steps Proposed step size: 0.0000678357 New energy: -10089.8745326810 LBFGS step = 0.000067836 Function value and RMS = -10089.8745326810 0.0000188365 after 6936 LBFGS steps Proposed step size: 0.0000942837 New energy: -10089.8745327042 LBFGS step = 0.000094284 Function value and RMS = -10089.8745327042 0.0000418691 after 6937 LBFGS steps Proposed step size: 0.0000062912 New energy: -10089.8745326921 LBFGS step = 0.000006291 Function value and RMS = -10089.8745326921 0.0000188478 after 6938 LBFGS steps Proposed step size: 0.0000127708 New energy: -10089.8745326512 LBFGS step = 0.000012771 Function value and RMS = -10089.8745326512 0.0000143393 after 6939 LBFGS steps Proposed step size: 0.0000323715 New energy: -10089.8745327545 LBFGS step = 0.000032371 Function value and RMS = -10089.8745327545 0.0000175730 after 6940 LBFGS steps Proposed step size: 0.0000650916 New energy: -10089.8745326968 LBFGS step = 0.000065092 Function value and RMS = -10089.8745326968 0.0000198173 after 6941 LBFGS steps Proposed step size: 0.0001925277 New energy: -10089.8745327042 LBFGS step = 0.000192528 Function value and RMS = -10089.8745327042 0.0000871506 after 6942 LBFGS steps Proposed step size: 0.0000525132 New energy: -10089.8745327052 LBFGS step = 0.000052513 Function value and RMS = -10089.8745327052 0.0000155067 after 6943 LBFGS steps Proposed step size: 0.0000038605 New energy: -10089.8745327154 LBFGS step = 0.000003860 Function value and RMS = -10089.8745327154 0.0000125962 after 6944 LBFGS steps Proposed step size: 0.0000438579 New energy: -10089.8745327080 LBFGS step = 0.000043858 Function value and RMS = -10089.8745327080 0.0000163799 after 6945 LBFGS steps Proposed step size: 0.0000616224 New energy: -10089.8745327126 LBFGS step = 0.000061622 Function value and RMS = -10089.8745327126 0.0000262267 after 6946 LBFGS steps Proposed step size: 0.0001064753 New energy: -10089.8745327462 LBFGS step = 0.000106475 Function value and RMS = -10089.8745327462 0.0000221944 after 6947 LBFGS steps Proposed step size: 0.0000255882 New energy: -10089.8745327331 LBFGS step = 0.000025588 Function value and RMS = -10089.8745327331 0.0000139998 after 6948 LBFGS steps Proposed step size: 0.0000350412 New energy: -10089.8745326726 LBFGS step = 0.000035041 Function value and RMS = -10089.8745326726 0.0000176868 after 6949 LBFGS steps Proposed step size: 0.0000533486 New energy: -10089.8745326838 LBFGS step = 0.000053349 Function value and RMS = -10089.8745326838 0.0000291103 after 6950 LBFGS steps Proposed step size: 0.0000378468 New energy: -10089.8745326838 LBFGS step = 0.000037847 Function value and RMS = -10089.8745326838 0.0000191098 after 6951 LBFGS steps Proposed step size: 0.0000649318 New energy: -10089.8745327983 LBFGS step = 0.000064932 Function value and RMS = -10089.8745327983 0.0000156147 after 6952 LBFGS steps Proposed step size: 0.0000641334 New energy: -10089.8745327415 LBFGS step = 0.000064133 Function value and RMS = -10089.8745327415 0.0000213185 after 6953 LBFGS steps Proposed step size: 0.0000730521 New energy: -10089.8745327359 LBFGS step = 0.000073052 Function value and RMS = -10089.8745327359 0.0000200252 after 6954 LBFGS steps Proposed step size: 0.0000735368 New energy: -10089.8745327396 LBFGS step = 0.000073537 Function value and RMS = -10089.8745327396 0.0000217484 after 6955 LBFGS steps Proposed step size: 0.0000881202 New energy: -10089.8745326744 LBFGS step = 0.000088120 Function value and RMS = -10089.8745326744 0.0000352692 after 6956 LBFGS steps Proposed step size: 0.0000191898 New energy: -10089.8745327294 LBFGS step = 0.000019190 Function value and RMS = -10089.8745327294 0.0000172338 after 6957 LBFGS steps Proposed step size: 0.0000077626 New energy: -10089.8745327312 LBFGS step = 0.000007763 Function value and RMS = -10089.8745327312 0.0000164192 after 6958 LBFGS steps Proposed step size: 0.0000355638 New energy: -10089.8745327545 LBFGS step = 0.000035564 Function value and RMS = -10089.8745327545 0.0000195588 after 6959 LBFGS steps Proposed step size: 0.0000908815 New energy: -10089.8745327676 LBFGS step = 0.000090882 Function value and RMS = -10089.8745327676 0.0000428800 after 6960 LBFGS steps Proposed step size: 0.0000705294 New energy: -10089.8745328235 LBFGS step = 0.000070529 Function value and RMS = -10089.8745328235 0.0000186753 after 6961 LBFGS steps Proposed step size: 0.0000547469 New energy: -10089.8745327378 LBFGS step = 0.000054747 Function value and RMS = -10089.8745327378 0.0000151455 after 6962 LBFGS steps Proposed step size: 0.0000685121 New energy: -10089.8745327033 LBFGS step = 0.000068512 Function value and RMS = -10089.8745327033 0.0000188737 after 6963 LBFGS steps Proposed step size: 0.0000800402 New energy: -10089.8745327629 LBFGS step = 0.000080040 Function value and RMS = -10089.8745327629 0.0000299446 after 6964 LBFGS steps Proposed step size: 0.0000719722 New energy: -10089.8745328020 LBFGS step = 0.000071972 Function value and RMS = -10089.8745328020 0.0000189219 after 6965 LBFGS steps Proposed step size: 0.0000189065 New energy: -10089.8745327806 LBFGS step = 0.000018907 Function value and RMS = -10089.8745327806 0.0000144514 after 6966 LBFGS steps Proposed step size: 0.0000253861 New energy: -10089.8745327564 LBFGS step = 0.000025386 Function value and RMS = -10089.8745327564 0.0000254849 after 6967 LBFGS steps Proposed step size: 0.0000479247 New energy: -10089.8745327545 LBFGS step = 0.000047925 Function value and RMS = -10089.8745327545 0.0000242124 after 6968 LBFGS steps Proposed step size: 0.0000481552 New energy: -10089.8745327564 LBFGS step = 0.000048155 Function value and RMS = -10089.8745327564 0.0000198151 after 6969 LBFGS steps Proposed step size: 0.0001539115 New energy: -10089.8745327601 LBFGS step = 0.000153911 Function value and RMS = -10089.8745327601 0.0000282647 after 6970 LBFGS steps Proposed step size: 0.0000746016 New energy: -10089.8745327722 LBFGS step = 0.000074602 Function value and RMS = -10089.8745327722 0.0000305127 after 6971 LBFGS steps Proposed step size: 0.0000061984 New energy: -10089.8745327573 LBFGS step = 0.000006198 Function value and RMS = -10089.8745327573 0.0000201461 after 6972 LBFGS steps Proposed step size: 0.0000257057 New energy: -10089.8745328104 LBFGS step = 0.000025706 Function value and RMS = -10089.8745328104 0.0000158270 after 6973 LBFGS steps Proposed step size: 0.0000421323 New energy: -10089.8745327927 LBFGS step = 0.000042132 Function value and RMS = -10089.8745327927 0.0000178883 after 6974 LBFGS steps Proposed step size: 0.0001665385 New energy: -10089.8745327583 LBFGS step = 0.000166538 Function value and RMS = -10089.8745327583 0.0000620527 after 6975 LBFGS steps Proposed step size: 0.0000283158 New energy: -10089.8745327936 LBFGS step = 0.000028316 Function value and RMS = -10089.8745327936 0.0000162787 after 6976 LBFGS steps Proposed step size: 0.0000152306 New energy: -10089.8745327862 LBFGS step = 0.000015231 Function value and RMS = -10089.8745327862 0.0000139745 after 6977 LBFGS steps Proposed step size: 0.0000585579 New energy: -10089.8745327312 LBFGS step = 0.000058558 Function value and RMS = -10089.8745327312 0.0000184194 after 6978 LBFGS steps Proposed step size: 0.0000943917 New energy: -10089.8745327666 LBFGS step = 0.000094392 Function value and RMS = -10089.8745327666 0.0000304262 after 6979 LBFGS steps Proposed step size: 0.0001208595 New energy: -10089.8745328020 LBFGS step = 0.000120859 Function value and RMS = -10089.8745328020 0.0000216098 after 6980 LBFGS steps Proposed step size: 0.0000331872 New energy: -10089.8745328058 LBFGS step = 0.000033187 Function value and RMS = -10089.8745328058 0.0000158227 after 6981 LBFGS steps Proposed step size: 0.0000604274 New energy: -10089.8745327508 LBFGS step = 0.000060427 Function value and RMS = -10089.8745327508 0.0000234837 after 6982 LBFGS steps Proposed step size: 0.0000530302 New energy: -10089.8745327806 LBFGS step = 0.000053030 Function value and RMS = -10089.8745327806 0.0000299136 after 6983 LBFGS steps Proposed step size: 0.0000355763 New energy: -10089.8745328188 LBFGS step = 0.000035576 Function value and RMS = -10089.8745328188 0.0000202451 after 6984 LBFGS steps Proposed step size: 0.0001100259 New energy: -10089.8745327741 LBFGS step = 0.000110026 Function value and RMS = -10089.8745327741 0.0000195608 after 6985 LBFGS steps Proposed step size: 0.0000522738 New energy: -10089.8745327350 LBFGS step = 0.000052274 Function value and RMS = -10089.8745327350 0.0000236305 after 6986 LBFGS steps Proposed step size: 0.0000617284 New energy: -10089.8745327583 LBFGS step = 0.000061728 Function value and RMS = -10089.8745327583 0.0000225281 after 6987 LBFGS steps Proposed step size: 0.0001724363 New energy: -10089.8745327825 LBFGS step = 0.000172436 Function value and RMS = -10089.8745327825 0.0000545415 after 6988 LBFGS steps Proposed step size: 0.0000328230 New energy: -10089.8745327918 LBFGS step = 0.000032823 Function value and RMS = -10089.8745327918 0.0000182192 after 6989 LBFGS steps Proposed step size: 0.0000134948 New energy: -10089.8745327555 LBFGS step = 0.000013495 Function value and RMS = -10089.8745327555 0.0000161257 after 6990 LBFGS steps Proposed step size: 0.0000389442 New energy: -10089.8745327778 LBFGS step = 0.000038944 Function value and RMS = -10089.8745327778 0.0000225781 after 6991 LBFGS steps Proposed step size: 0.0001225135 New energy: -10089.8745327434 LBFGS step = 0.000122513 Function value and RMS = -10089.8745327434 0.0000622813 after 6992 LBFGS steps Proposed step size: 0.0000044786 New energy: -10089.8745327750 LBFGS step = 0.000004479 Function value and RMS = -10089.8745327750 0.0000207132 after 6993 LBFGS steps Proposed step size: 0.0000422946 New energy: -10089.8745327340 LBFGS step = 0.000042295 Function value and RMS = -10089.8745327340 0.0000141750 after 6994 LBFGS steps Proposed step size: 0.0000929684 New energy: -10089.8745327685 LBFGS step = 0.000092968 Function value and RMS = -10089.8745327685 0.0000194444 after 6995 LBFGS steps Proposed step size: 0.0000795964 New energy: -10089.8745327368 LBFGS step = 0.000079596 Function value and RMS = -10089.8745327368 0.0000210256 after 6996 LBFGS steps Proposed step size: 0.0002226743 New energy: -10089.8745327825 LBFGS step = 0.000222674 Function value and RMS = -10089.8745327825 0.0000892608 after 6997 LBFGS steps Proposed step size: 0.0000701862 New energy: -10089.8745328663 LBFGS step = 0.000070186 Function value and RMS = -10089.8745328663 0.0000169546 after 6998 LBFGS steps Proposed step size: 0.0000122824 New energy: -10089.8745328337 LBFGS step = 0.000012282 Function value and RMS = -10089.8745328337 0.0000133363 after 6999 LBFGS steps Proposed step size: 0.0000299634 New energy: -10089.8745328169 LBFGS step = 0.000029963 Function value and RMS = -10089.8745328169 0.0000178366 after 7000 LBFGS steps Proposed step size: 0.0000792638 New energy: -10089.8745327694 LBFGS step = 0.000079264 Function value and RMS = -10089.8745327694 0.0000245863 after 7001 LBFGS steps Proposed step size: 0.0001992674 New energy: -10089.8745328449 LBFGS step = 0.000199267 Function value and RMS = -10089.8745328449 0.0000376745 after 7002 LBFGS steps Proposed step size: 0.0000241480 New energy: -10089.8745328207 LBFGS step = 0.000024148 Function value and RMS = -10089.8745328207 0.0000162600 after 7003 LBFGS steps Proposed step size: 0.0000286666 New energy: -10089.8745328207 LBFGS step = 0.000028667 Function value and RMS = -10089.8745328207 0.0000179501 after 7004 LBFGS steps Proposed step size: 0.0000566104 New energy: -10089.8745328886 LBFGS step = 0.000056610 Function value and RMS = -10089.8745328886 0.0000226109 after 7005 LBFGS steps Proposed step size: 0.0001285311 New energy: -10089.8745328430 LBFGS step = 0.000128531 Function value and RMS = -10089.8745328430 0.0000593878 after 7006 LBFGS steps Proposed step size: 0.0000193799 New energy: -10089.8745327806 LBFGS step = 0.000019380 Function value and RMS = -10089.8745327806 0.0000195957 after 7007 LBFGS steps Proposed step size: 0.0000170319 New energy: -10089.8745328495 LBFGS step = 0.000017032 Function value and RMS = -10089.8745328495 0.0000149767 after 7008 LBFGS steps Proposed step size: 0.0000470007 New energy: -10089.8745328169 LBFGS step = 0.000047001 Function value and RMS = -10089.8745328169 0.0000197396 after 7009 LBFGS steps Proposed step size: 0.0000835997 New energy: -10089.8745328533 LBFGS step = 0.000083600 Function value and RMS = -10089.8745328533 0.0000242680 after 7010 LBFGS steps Proposed step size: 0.0001871166 New energy: -10089.8745328253 LBFGS step = 0.000187117 Function value and RMS = -10089.8745328253 0.0000627893 after 7011 LBFGS steps Proposed step size: 0.0000150212 New energy: -10089.8745328477 LBFGS step = 0.000015021 Function value and RMS = -10089.8745328477 0.0000169923 after 7012 LBFGS steps Proposed step size: 0.0000017284 New energy: -10089.8745327899 LBFGS step = 0.000001728 Function value and RMS = -10089.8745327899 0.0000141975 after 7013 LBFGS steps Proposed step size: 0.0000332151 New energy: -10089.8745328169 LBFGS step = 0.000033215 Function value and RMS = -10089.8745328169 0.0000185054 after 7014 LBFGS steps Proposed step size: 0.0000670383 New energy: -10089.8745328551 LBFGS step = 0.000067038 Function value and RMS = -10089.8745328551 0.0000275487 after 7015 LBFGS steps Proposed step size: 0.0001147156 New energy: -10089.8745327918 LBFGS step = 0.000114716 Function value and RMS = -10089.8745327918 0.0000272685 after 7016 LBFGS steps Proposed step size: 0.0000264846 New energy: -10089.8745328421 LBFGS step = 0.000026485 Function value and RMS = -10089.8745328421 0.0000155043 after 7017 LBFGS steps Proposed step size: 0.0000437816 New energy: -10089.8745327964 LBFGS step = 0.000043782 Function value and RMS = -10089.8745327964 0.0000197694 after 7018 LBFGS steps Proposed step size: 0.0000449914 New energy: -10089.8745328002 LBFGS step = 0.000044991 Function value and RMS = -10089.8745328002 0.0000236917 after 7019 LBFGS steps Proposed step size: 0.0001403563 New energy: -10089.8745328020 LBFGS step = 0.000140356 Function value and RMS = -10089.8745328020 0.0000434183 after 7020 LBFGS steps Proposed step size: 0.0000298902 New energy: -10089.8745328682 LBFGS step = 0.000029890 Function value and RMS = -10089.8745328682 0.0000181014 after 7021 LBFGS steps Proposed step size: 0.0000108196 New energy: -10089.8745328421 LBFGS step = 0.000010820 Function value and RMS = -10089.8745328421 0.0000178145 after 7022 LBFGS steps Proposed step size: 0.0000441722 New energy: -10089.8745328542 LBFGS step = 0.000044172 Function value and RMS = -10089.8745328542 0.0000220504 after 7023 LBFGS steps Proposed step size: 0.0001035257 New energy: -10089.8745328216 LBFGS step = 0.000103526 Function value and RMS = -10089.8745328216 0.0000356472 after 7024 LBFGS steps Proposed step size: 0.0000965748 New energy: -10089.8745328486 LBFGS step = 0.000096575 Function value and RMS = -10089.8745328486 0.0000211120 after 7025 LBFGS steps Proposed step size: 0.0000588121 New energy: -10089.8745328467 LBFGS step = 0.000058812 Function value and RMS = -10089.8745328467 0.0000165371 after 7026 LBFGS steps Proposed step size: 0.0000747614 New energy: -10089.8745328868 LBFGS step = 0.000074761 Function value and RMS = -10089.8745328868 0.0000248415 after 7027 LBFGS steps Proposed step size: 0.0000468996 New energy: -10089.8745328728 LBFGS step = 0.000046900 Function value and RMS = -10089.8745328728 0.0000238399 after 7028 LBFGS steps Proposed step size: 0.0000598215 New energy: -10089.8745327685 LBFGS step = 0.000059821 Function value and RMS = -10089.8745327685 0.0000207145 after 7029 LBFGS steps Proposed step size: 0.0001036546 New energy: -10089.8745328560 LBFGS step = 0.000103655 Function value and RMS = -10089.8745328560 0.0000442025 after 7030 LBFGS steps Proposed step size: 0.0000209353 New energy: -10089.8745328253 LBFGS step = 0.000020935 Function value and RMS = -10089.8745328253 0.0000196736 after 7031 LBFGS steps Proposed step size: 0.0000138278 New energy: -10089.8745328644 LBFGS step = 0.000013828 Function value and RMS = -10089.8745328644 0.0000179735 after 7032 LBFGS steps Proposed step size: 0.0000610981 New energy: -10089.8745328505 LBFGS step = 0.000061098 Function value and RMS = -10089.8745328505 0.0000206634 after 7033 LBFGS steps Proposed step size: 0.0000818375 New energy: -10089.8745328346 LBFGS step = 0.000081837 Function value and RMS = -10089.8745328346 0.0000281933 after 7034 LBFGS steps Proposed step size: 0.0001189301 New energy: -10089.8745327536 LBFGS step = 0.000118930 Function value and RMS = -10089.8745327536 0.0000196649 after 7035 LBFGS steps Proposed step size: 0.0000420127 New energy: -10089.8745328067 LBFGS step = 0.000042013 Function value and RMS = -10089.8745328067 0.0000159955 after 7036 LBFGS steps Proposed step size: 0.0000631109 New energy: -10089.8745328411 LBFGS step = 0.000063111 Function value and RMS = -10089.8745328411 0.0000244174 after 7037 LBFGS steps Proposed step size: 0.0000479988 New energy: -10089.8745327778 LBFGS step = 0.000047999 Function value and RMS = -10089.8745327778 0.0000280436 after 7038 LBFGS steps Proposed step size: 0.0000252071 New energy: -10089.8745328384 LBFGS step = 0.000025207 Function value and RMS = -10089.8745328384 0.0000201543 after 7039 LBFGS steps Proposed step size: 0.0000925928 New energy: -10089.8745328654 LBFGS step = 0.000092593 Function value and RMS = -10089.8745328654 0.0000214097 after 7040 LBFGS steps Proposed step size: 0.0000617510 New energy: -10089.8745328411 LBFGS step = 0.000061751 Function value and RMS = -10089.8745328411 0.0000269493 after 7041 LBFGS steps Proposed step size: 0.0000601098 New energy: -10089.8745328682 LBFGS step = 0.000060110 Function value and RMS = -10089.8745328682 0.0000229093 after 7042 LBFGS steps Proposed step size: 0.0001623342 New energy: -10089.8745328588 LBFGS step = 0.000162334 Function value and RMS = -10089.8745328588 0.0000442646 after 7043 LBFGS steps Proposed step size: 0.0000420065 New energy: -10089.8745327871 LBFGS step = 0.000042007 Function value and RMS = -10089.8745327871 0.0000225067 after 7044 LBFGS steps Proposed step size: 0.0000124362 New energy: -10089.8745328663 LBFGS step = 0.000012436 Function value and RMS = -10089.8745328663 0.0000179577 after 7045 LBFGS steps Proposed step size: 0.0000275011 New energy: -10089.8745328281 LBFGS step = 0.000027501 Function value and RMS = -10089.8745328281 0.0000216315 after 7046 LBFGS steps Proposed step size: 0.0000933282 New energy: -10089.8745328123 LBFGS step = 0.000093328 Function value and RMS = -10089.8745328123 0.0000437539 after 7047 LBFGS steps Proposed step size: 0.0000165761 New energy: -10089.8745328523 LBFGS step = 0.000016576 Function value and RMS = -10089.8745328523 0.0000205270 after 7048 LBFGS steps Proposed step size: 0.0000531417 New energy: -10089.8745328281 LBFGS step = 0.000053142 Function value and RMS = -10089.8745328281 0.0000148417 after 7049 LBFGS steps Proposed step size: 0.0000754059 New energy: -10089.8745328169 LBFGS step = 0.000075406 Function value and RMS = -10089.8745328169 0.0000198352 after 7050 LBFGS steps Proposed step size: 0.0000818675 New energy: -10089.8745329147 LBFGS step = 0.000081867 Function value and RMS = -10089.8745329147 0.0000218565 after 7051 LBFGS steps Proposed step size: 0.0001899390 New energy: -10089.8745328309 LBFGS step = 0.000189939 Function value and RMS = -10089.8745328309 0.0000899933 after 7052 LBFGS steps Proposed step size: 0.0000451404 New energy: -10089.8745328747 LBFGS step = 0.000045140 Function value and RMS = -10089.8745328747 0.0000186430 after 7053 LBFGS steps Proposed step size: 0.0000109531 New energy: -10089.8745329212 LBFGS step = 0.000010953 Function value and RMS = -10089.8745329212 0.0000130244 after 7054 LBFGS steps Proposed step size: 0.0000252289 New energy: -10089.8745328905 LBFGS step = 0.000025229 Function value and RMS = -10089.8745328905 0.0000172951 after 7055 LBFGS steps Proposed step size: 0.0000682634 New energy: -10089.8745329035 LBFGS step = 0.000068263 Function value and RMS = -10089.8745329035 0.0000209729 after 7056 LBFGS steps Proposed step size: 0.0002078152 New energy: -10089.8745329892 LBFGS step = 0.000207815 Function value and RMS = -10089.8745329892 0.0000720751 after 7057 LBFGS steps Proposed step size: 0.0000080795 New energy: -10089.8745329129 LBFGS step = 0.000008080 Function value and RMS = -10089.8745329129 0.0000160741 after 7058 LBFGS steps Proposed step size: 0.0000116726 New energy: -10089.8745328616 LBFGS step = 0.000011673 Function value and RMS = -10089.8745328616 0.0000138549 after 7059 LBFGS steps Proposed step size: 0.0000627691 New energy: -10089.8745328691 LBFGS step = 0.000062769 Function value and RMS = -10089.8745328691 0.0000182983 after 7060 LBFGS steps Proposed step size: 0.0000811158 New energy: -10089.8745328579 LBFGS step = 0.000081116 Function value and RMS = -10089.8745328579 0.0000417699 after 7061 LBFGS steps Proposed step size: 0.0000538213 New energy: -10089.8745329091 LBFGS step = 0.000053821 Function value and RMS = -10089.8745329091 0.0000193980 after 7062 LBFGS steps Proposed step size: 0.0000416355 New energy: -10089.8745329035 LBFGS step = 0.000041635 Function value and RMS = -10089.8745329035 0.0000144842 after 7063 LBFGS steps Proposed step size: 0.0000381127 New energy: -10089.8745329250 LBFGS step = 0.000038113 Function value and RMS = -10089.8745329250 0.0000174103 after 7064 LBFGS steps Proposed step size: 0.0000951958 New energy: -10089.8745328495 LBFGS step = 0.000095196 Function value and RMS = -10089.8745328495 0.0000347329 after 7065 LBFGS steps Proposed step size: 0.0000445585 New energy: -10089.8745328980 LBFGS step = 0.000044559 Function value and RMS = -10089.8745328980 0.0000199157 after 7066 LBFGS steps Proposed step size: 0.0000456065 New energy: -10089.8745329250 LBFGS step = 0.000045606 Function value and RMS = -10089.8745329250 0.0000164686 after 7067 LBFGS steps Proposed step size: 0.0000664621 New energy: -10089.8745328728 LBFGS step = 0.000066462 Function value and RMS = -10089.8745328728 0.0000248008 after 7068 LBFGS steps Proposed step size: 0.0000935219 New energy: -10089.8745328719 LBFGS step = 0.000093522 Function value and RMS = -10089.8745328719 0.0000294205 after 7069 LBFGS steps Proposed step size: 0.0000533687 New energy: -10089.8745329343 LBFGS step = 0.000053369 Function value and RMS = -10089.8745329343 0.0000199072 after 7070 LBFGS steps Proposed step size: 0.0001011811 New energy: -10089.8745328747 LBFGS step = 0.000101181 Function value and RMS = -10089.8745328747 0.0000205556 after 7071 LBFGS steps Proposed step size: 0.0000682354 New energy: -10089.8745328765 LBFGS step = 0.000068235 Function value and RMS = -10089.8745328765 0.0000279680 after 7072 LBFGS steps Proposed step size: 0.0000473987 New energy: -10089.8745329380 LBFGS step = 0.000047399 Function value and RMS = -10089.8745329380 0.0000225910 after 7073 LBFGS steps Proposed step size: 0.0001281457 New energy: -10089.8745329697 LBFGS step = 0.000128146 Function value and RMS = -10089.8745329697 0.0000323055 after 7074 LBFGS steps Proposed step size: 0.0000535011 New energy: -10089.8745328747 LBFGS step = 0.000053501 Function value and RMS = -10089.8745328747 0.0000264320 after 7075 LBFGS steps Proposed step size: 0.0000051031 New energy: -10089.8745329259 LBFGS step = 0.000005103 Function value and RMS = -10089.8745329259 0.0000179616 after 7076 LBFGS steps Proposed step size: 0.0000370995 New energy: -10089.8745328989 LBFGS step = 0.000037099 Function value and RMS = -10089.8745328989 0.0000154558 after 7077 LBFGS steps Proposed step size: 0.0000631739 New energy: -10089.8745328737 LBFGS step = 0.000063174 Function value and RMS = -10089.8745328737 0.0000214544 after 7078 LBFGS steps Proposed step size: 0.0001500866 New energy: -10089.8745329604 LBFGS step = 0.000150087 Function value and RMS = -10089.8745329604 0.0000373349 after 7079 LBFGS steps Proposed step size: 0.0000368282 New energy: -10089.8745328831 LBFGS step = 0.000036828 Function value and RMS = -10089.8745328831 0.0000169827 after 7080 LBFGS steps Proposed step size: 0.0000221789 New energy: -10089.8745329166 LBFGS step = 0.000022179 Function value and RMS = -10089.8745329166 0.0000164060 after 7081 LBFGS steps Proposed step size: 0.0000419028 New energy: -10089.8745328980 LBFGS step = 0.000041903 Function value and RMS = -10089.8745328980 0.0000216442 after 7082 LBFGS steps Proposed step size: 0.0000866002 New energy: -10089.8745329296 LBFGS step = 0.000086600 Function value and RMS = -10089.8745329296 0.0000459653 after 7083 LBFGS steps Proposed step size: 0.0000096655 New energy: -10089.8745328691 LBFGS step = 0.000009665 Function value and RMS = -10089.8745328691 0.0000186041 after 7084 LBFGS steps Proposed step size: 0.0000201430 New energy: -10089.8745328924 LBFGS step = 0.000020143 Function value and RMS = -10089.8745328924 0.0000142311 after 7085 LBFGS steps Proposed step size: 0.0000426104 New energy: -10089.8745328700 LBFGS step = 0.000042610 Function value and RMS = -10089.8745328700 0.0000185402 after 7086 LBFGS steps Proposed step size: 0.0000688001 New energy: -10089.8745329203 LBFGS step = 0.000068800 Function value and RMS = -10089.8745329203 0.0000229884 after 7087 LBFGS steps Proposed step size: 0.0001540709 New energy: -10089.8745329427 LBFGS step = 0.000154071 Function value and RMS = -10089.8745329427 0.0000549756 after 7088 LBFGS steps Proposed step size: 0.0000304209 New energy: -10089.8745329669 LBFGS step = 0.000030421 Function value and RMS = -10089.8745329669 0.0000148739 after 7089 LBFGS steps Proposed step size: 0.0000042688 New energy: -10089.8745328886 LBFGS step = 0.000004269 Function value and RMS = -10089.8745328886 0.0000135494 after 7090 LBFGS steps Proposed step size: 0.0000224353 New energy: -10089.8745328877 LBFGS step = 0.000022435 Function value and RMS = -10089.8745328877 0.0000181399 after 7091 LBFGS steps Proposed step size: 0.0000571396 New energy: -10089.8745329333 LBFGS step = 0.000057140 Function value and RMS = -10089.8745329333 0.0000298780 after 7092 LBFGS steps Proposed step size: 0.0000772252 New energy: -10089.8745329445 LBFGS step = 0.000077225 Function value and RMS = -10089.8745329445 0.0000182272 after 7093 LBFGS steps Proposed step size: 0.0000407480 New energy: -10089.8745329203 LBFGS step = 0.000040748 Function value and RMS = -10089.8745329203 0.0000141616 after 7094 LBFGS steps Proposed step size: 0.0000658145 New energy: -10089.8745329520 LBFGS step = 0.000065814 Function value and RMS = -10089.8745329520 0.0000228547 after 7095 LBFGS steps Proposed step size: 0.0000395359 New energy: -10089.8745329445 LBFGS step = 0.000039536 Function value and RMS = -10089.8745329445 0.0000232625 after 7096 LBFGS steps Proposed step size: 0.0000260558 New energy: -10089.8745328728 LBFGS step = 0.000026056 Function value and RMS = -10089.8745328728 0.0000189107 after 7097 LBFGS steps Proposed step size: 0.0000702346 New energy: -10089.8745329445 LBFGS step = 0.000070235 Function value and RMS = -10089.8745329445 0.0000282584 after 7098 LBFGS steps Proposed step size: 0.0000231228 New energy: -10089.8745329259 LBFGS step = 0.000023123 Function value and RMS = -10089.8745329259 0.0000213500 after 7099 LBFGS steps Proposed step size: 0.0000123942 New energy: -10089.8745329203 LBFGS step = 0.000012394 Function value and RMS = -10089.8745329203 0.0000181496 after 7100 LBFGS steps Proposed step size: 0.0000879998 New energy: -10089.8745329781 LBFGS step = 0.000088000 Function value and RMS = -10089.8745329781 0.0000263479 after 7101 LBFGS steps Proposed step size: 0.0000633341 New energy: -10089.8745329566 LBFGS step = 0.000063334 Function value and RMS = -10089.8745329566 0.0000290692 after 7102 LBFGS steps Proposed step size: 0.0000097686 New energy: -10089.8745329268 LBFGS step = 0.000009769 Function value and RMS = -10089.8745329268 0.0000189025 after 7103 LBFGS steps Proposed step size: 0.0000588758 New energy: -10089.8745329231 LBFGS step = 0.000058876 Function value and RMS = -10089.8745329231 0.0000148207 after 7104 LBFGS steps Proposed step size: 0.0000422505 New energy: -10089.8745329138 LBFGS step = 0.000042250 Function value and RMS = -10089.8745329138 0.0000167893 after 7105 LBFGS steps Proposed step size: 0.0001212801 New energy: -10089.8745329380 LBFGS step = 0.000121280 Function value and RMS = -10089.8745329380 0.0000605828 after 7106 LBFGS steps Proposed step size: 0.0000101060 New energy: -10089.8745329482 LBFGS step = 0.000010106 Function value and RMS = -10089.8745329482 0.0000164356 after 7107 LBFGS steps Proposed step size: 0.0000055910 New energy: -10089.8745329017 LBFGS step = 0.000005591 Function value and RMS = -10089.8745329017 0.0000124580 after 7108 LBFGS steps Proposed step size: 0.0000396084 New energy: -10089.8745329548 LBFGS step = 0.000039608 Function value and RMS = -10089.8745329548 0.0000167829 after 7109 LBFGS steps Proposed step size: 0.0000618018 New energy: -10089.8745329306 LBFGS step = 0.000061802 Function value and RMS = -10089.8745329306 0.0000214388 after 7110 LBFGS steps Proposed step size: 0.0001512949 New energy: -10089.8745329240 LBFGS step = 0.000151295 Function value and RMS = -10089.8745329240 0.0000428114 after 7111 LBFGS steps Proposed step size: 0.0000033182 New energy: -10089.8745329333 LBFGS step = 0.000003318 Function value and RMS = -10089.8745329333 0.0000143821 after 7112 LBFGS steps Proposed step size: 0.0000015259 New energy: -10089.8745328560 LBFGS step = 0.000001526 Function value and RMS = -10089.8745328560 0.0000148059 after 7113 LBFGS steps Proposed step size: 0.0000325856 New energy: -10089.8745329333 LBFGS step = 0.000032586 Function value and RMS = -10089.8745329333 0.0000193715 after 7114 LBFGS steps Proposed step size: 0.0001021669 New energy: -10089.8745329622 LBFGS step = 0.000102167 Function value and RMS = -10089.8745329622 0.0000529995 after 7115 LBFGS steps Proposed step size: 0.0000266164 New energy: -10089.8745329799 LBFGS step = 0.000026616 Function value and RMS = -10089.8745329799 0.0000186623 after 7116 LBFGS steps Proposed step size: 0.0000347671 New energy: -10089.8745329976 LBFGS step = 0.000034767 Function value and RMS = -10089.8745329976 0.0000140304 after 7117 LBFGS steps Proposed step size: 0.0000591281 New energy: -10089.8745329194 LBFGS step = 0.000059128 Function value and RMS = -10089.8745329194 0.0000170543 after 7118 LBFGS steps Proposed step size: 0.0000767167 New energy: -10089.8745329343 LBFGS step = 0.000076717 Function value and RMS = -10089.8745329343 0.0000205575 after 7119 LBFGS steps Proposed step size: 0.0001643401 New energy: -10089.8745329594 LBFGS step = 0.000164340 Function value and RMS = -10089.8745329594 0.0000585885 after 7120 LBFGS steps Proposed step size: 0.0000413493 New energy: -10089.8745329734 LBFGS step = 0.000041349 Function value and RMS = -10089.8745329734 0.0000146634 after 7121 LBFGS steps Proposed step size: 0.0000113501 New energy: -10089.8745329473 LBFGS step = 0.000011350 Function value and RMS = -10089.8745329473 0.0000129023 after 7122 LBFGS steps Proposed step size: 0.0000161611 New energy: -10089.8745329259 LBFGS step = 0.000016161 Function value and RMS = -10089.8745329259 0.0000175399 after 7123 LBFGS steps Proposed step size: 0.0000644210 New energy: -10089.8745329417 LBFGS step = 0.000064421 Function value and RMS = -10089.8745329417 0.0000272319 after 7124 LBFGS steps Proposed step size: 0.0001266757 New energy: -10089.8745329147 LBFGS step = 0.000126676 Function value and RMS = -10089.8745329147 0.0000264849 after 7125 LBFGS steps Proposed step size: 0.0000436638 New energy: -10089.8745329557 LBFGS step = 0.000043664 Function value and RMS = -10089.8745329557 0.0000148161 after 7126 LBFGS steps Proposed step size: 0.0000668299 New energy: -10089.8745329687 LBFGS step = 0.000066830 Function value and RMS = -10089.8745329687 0.0000177431 after 7127 LBFGS steps Proposed step size: 0.0000471969 New energy: -10089.8745329762 LBFGS step = 0.000047197 Function value and RMS = -10089.8745329762 0.0000221785 after 7128 LBFGS steps Proposed step size: 0.0000917495 New energy: -10089.8745330358 LBFGS step = 0.000091750 Function value and RMS = -10089.8745330358 0.0000214448 after 7129 LBFGS steps Proposed step size: 0.0000474018 New energy: -10089.8745329613 LBFGS step = 0.000047402 Function value and RMS = -10089.8745329613 0.0000232601 after 7130 LBFGS steps Proposed step size: 0.0000242295 New energy: -10089.8745329445 LBFGS step = 0.000024229 Function value and RMS = -10089.8745329445 0.0000186510 after 7131 LBFGS steps Proposed step size: 0.0000293530 New energy: -10089.8745329762 LBFGS step = 0.000029353 Function value and RMS = -10089.8745329762 0.0000191143 after 7132 LBFGS steps Proposed step size: 0.0000690562 New energy: -10089.8745329352 LBFGS step = 0.000069056 Function value and RMS = -10089.8745329352 0.0000272270 after 7133 LBFGS steps Proposed step size: 0.0000747789 New energy: -10089.8745330116 LBFGS step = 0.000074779 Function value and RMS = -10089.8745330116 0.0000177807 after 7134 LBFGS steps Proposed step size: 0.0000667294 New energy: -10089.8745329315 LBFGS step = 0.000066729 Function value and RMS = -10089.8745329315 0.0000167318 after 7135 LBFGS steps Proposed step size: 0.0000696191 New energy: -10089.8745329622 LBFGS step = 0.000069619 Function value and RMS = -10089.8745329622 0.0000246095 after 7136 LBFGS steps Proposed step size: 0.0000476583 New energy: -10089.8745329622 LBFGS step = 0.000047658 Function value and RMS = -10089.8745329622 0.0000192132 after 7137 LBFGS steps Proposed step size: 0.0000218324 New energy: -10089.8745329455 LBFGS step = 0.000021832 Function value and RMS = -10089.8745329455 0.0000167655 after 7138 LBFGS steps Proposed step size: 0.0000382242 New energy: -10089.8745329836 LBFGS step = 0.000038224 Function value and RMS = -10089.8745329836 0.0000278523 after 7139 LBFGS steps Proposed step size: 0.0000333937 New energy: -10089.8745329911 LBFGS step = 0.000033394 Function value and RMS = -10089.8745329911 0.0000211408 after 7140 LBFGS steps Proposed step size: 0.0000399695 New energy: -10089.8745329659 LBFGS step = 0.000039970 Function value and RMS = -10089.8745329659 0.0000179206 after 7141 LBFGS steps Proposed step size: 0.0000951667 New energy: -10089.8745329725 LBFGS step = 0.000095167 Function value and RMS = -10089.8745329725 0.0000213398 after 7142 LBFGS steps Proposed step size: 0.0000822011 New energy: -10089.8745330079 LBFGS step = 0.000082201 Function value and RMS = -10089.8745330079 0.0000317961 after 7143 LBFGS steps Proposed step size: 0.0000166039 New energy: -10089.8745329995 LBFGS step = 0.000016604 Function value and RMS = -10089.8745329995 0.0000196979 after 7144 LBFGS steps Proposed step size: 0.0000393021 New energy: -10089.8745330032 LBFGS step = 0.000039302 Function value and RMS = -10089.8745330032 0.0000152297 after 7145 LBFGS steps Proposed step size: 0.0000283217 New energy: -10089.8745329734 LBFGS step = 0.000028322 Function value and RMS = -10089.8745329734 0.0000166552 after 7146 LBFGS steps Proposed step size: 0.0000959978 New energy: -10089.8745329622 LBFGS step = 0.000095998 Function value and RMS = -10089.8745329622 0.0000446636 after 7147 LBFGS steps Proposed step size: 0.0000256500 New energy: -10089.8745330125 LBFGS step = 0.000025650 Function value and RMS = -10089.8745330125 0.0000162915 after 7148 LBFGS steps Proposed step size: 0.0000155712 New energy: -10089.8745330051 LBFGS step = 0.000015571 Function value and RMS = -10089.8745330051 0.0000138071 after 7149 LBFGS steps Proposed step size: 0.0000455234 New energy: -10089.8745329957 LBFGS step = 0.000045523 Function value and RMS = -10089.8745329957 0.0000162671 after 7150 LBFGS steps Proposed step size: 0.0000677969 New energy: -10089.8745329855 LBFGS step = 0.000067797 Function value and RMS = -10089.8745329855 0.0000298960 after 7151 LBFGS steps Proposed step size: 0.0000721565 New energy: -10089.8745330134 LBFGS step = 0.000072156 Function value and RMS = -10089.8745330134 0.0000168184 after 7152 LBFGS steps Proposed step size: 0.0000378839 New energy: -10089.8745329948 LBFGS step = 0.000037884 Function value and RMS = -10089.8745329948 0.0000136233 after 7153 LBFGS steps Proposed step size: 0.0000526420 New energy: -10089.8745329576 LBFGS step = 0.000052642 Function value and RMS = -10089.8745329576 0.0000226086 after 7154 LBFGS steps Proposed step size: 0.0000382159 New energy: -10089.8745329333 LBFGS step = 0.000038216 Function value and RMS = -10089.8745329333 0.0000207669 after 7155 LBFGS steps Proposed step size: 0.0000343984 New energy: -10089.8745330349 LBFGS step = 0.000034398 Function value and RMS = -10089.8745330349 0.0000180400 after 7156 LBFGS steps Proposed step size: 0.0000809141 New energy: -10089.8745329427 LBFGS step = 0.000080914 Function value and RMS = -10089.8745329427 0.0000298703 after 7157 LBFGS steps Proposed step size: 0.0000639549 New energy: -10089.8745330218 LBFGS step = 0.000063955 Function value and RMS = -10089.8745330218 0.0000215179 after 7158 LBFGS steps Proposed step size: 0.0000115008 New energy: -10089.8745330097 LBFGS step = 0.000011501 Function value and RMS = -10089.8745330097 0.0000161472 after 7159 LBFGS steps Proposed step size: 0.0000719799 New energy: -10089.8745329939 LBFGS step = 0.000071980 Function value and RMS = -10089.8745329939 0.0000193869 after 7160 LBFGS steps Proposed step size: 0.0000638458 New energy: -10089.8745330246 LBFGS step = 0.000063846 Function value and RMS = -10089.8745330246 0.0000340190 after 7161 LBFGS steps Proposed step size: 0.0000115842 New energy: -10089.8745330507 LBFGS step = 0.000011584 Function value and RMS = -10089.8745330507 0.0000198398 after 7162 LBFGS steps Proposed step size: 0.0000492779 New energy: -10089.8745329697 LBFGS step = 0.000049278 Function value and RMS = -10089.8745329697 0.0000153307 after 7163 LBFGS steps Proposed step size: 0.0000427771 New energy: -10089.8745330339 LBFGS step = 0.000042777 Function value and RMS = -10089.8745330339 0.0000178026 after 7164 LBFGS steps Proposed step size: 0.0000953217 New energy: -10089.8745329911 LBFGS step = 0.000095322 Function value and RMS = -10089.8745329911 0.0000219041 after 7165 LBFGS steps Proposed step size: 0.0001462166 New energy: -10089.8745329790 LBFGS step = 0.000146217 Function value and RMS = -10089.8745329790 0.0000890566 after 7166 LBFGS steps Proposed step size: 0.0000420567 New energy: -10089.8745329715 LBFGS step = 0.000042057 Function value and RMS = -10089.8745329715 0.0000150989 after 7167 LBFGS steps Proposed step size: 0.0000029006 New energy: -10089.8745330069 LBFGS step = 0.000002901 Function value and RMS = -10089.8745330069 0.0000122279 after 7168 LBFGS steps Proposed step size: 0.0000192264 New energy: -10089.8745329669 LBFGS step = 0.000019226 Function value and RMS = -10089.8745329669 0.0000170346 after 7169 LBFGS steps Proposed step size: 0.0000526013 New energy: -10089.8745329399 LBFGS step = 0.000052601 Function value and RMS = -10089.8745329399 0.0000362556 after 7170 LBFGS steps Proposed step size: 0.0000318218 New energy: -10089.8745329864 LBFGS step = 0.000031822 Function value and RMS = -10089.8745329864 0.0000190258 after 7171 LBFGS steps Proposed step size: 0.0000546554 New energy: -10089.8745330134 LBFGS step = 0.000054655 Function value and RMS = -10089.8745330134 0.0000137701 after 7172 LBFGS steps Proposed step size: 0.0000430922 New energy: -10089.8745330106 LBFGS step = 0.000043092 Function value and RMS = -10089.8745330106 0.0000162196 after 7173 LBFGS steps Proposed step size: 0.0000686355 New energy: -10089.8745330283 LBFGS step = 0.000068636 Function value and RMS = -10089.8745330283 0.0000251652 after 7174 LBFGS steps Proposed step size: 0.0000866394 New energy: -10089.8745330516 LBFGS step = 0.000086639 Function value and RMS = -10089.8745330516 0.0000302389 after 7175 LBFGS steps Proposed step size: 0.0000192049 New energy: -10089.8745329706 LBFGS step = 0.000019205 Function value and RMS = -10089.8745329706 0.0000139175 after 7176 LBFGS steps Proposed step size: 0.0000107548 New energy: -10089.8745329985 LBFGS step = 0.000010755 Function value and RMS = -10089.8745329985 0.0000151883 after 7177 LBFGS steps Proposed step size: 0.0000186952 New energy: -10089.8745330600 LBFGS step = 0.000018695 Function value and RMS = -10089.8745330600 0.0000186966 after 7178 LBFGS steps Proposed step size: 0.0000819927 New energy: -10089.8745330274 LBFGS step = 0.000081993 Function value and RMS = -10089.8745330274 0.0000406213 after 7179 LBFGS steps Proposed step size: 0.0000684384 New energy: -10089.8745330311 LBFGS step = 0.000068438 Function value and RMS = -10089.8745330311 0.0000172777 after 7180 LBFGS steps Proposed step size: 0.0000416880 New energy: -10089.8745329892 LBFGS step = 0.000041688 Function value and RMS = -10089.8745329892 0.0000138786 after 7181 LBFGS steps Proposed step size: 0.0000688916 New energy: -10089.8745330572 LBFGS step = 0.000068892 Function value and RMS = -10089.8745330572 0.0000184789 after 7182 LBFGS steps Proposed step size: 0.0000633071 New energy: -10089.8745330675 LBFGS step = 0.000063307 Function value and RMS = -10089.8745330675 0.0000294725 after 7183 LBFGS steps Proposed step size: 0.0000447026 New energy: -10089.8745329930 LBFGS step = 0.000044703 Function value and RMS = -10089.8745329930 0.0000182582 after 7184 LBFGS steps Proposed step size: 0.0000299315 New energy: -10089.8745329622 LBFGS step = 0.000029932 Function value and RMS = -10089.8745329622 0.0000145657 after 7185 LBFGS steps Proposed step size: 0.0000328640 New energy: -10089.8745330274 LBFGS step = 0.000032864 Function value and RMS = -10089.8745330274 0.0000239746 after 7186 LBFGS steps Proposed step size: 0.0000373520 New energy: -10089.8745330209 LBFGS step = 0.000037352 Function value and RMS = -10089.8745330209 0.0000209160 after 7187 LBFGS steps Proposed step size: 0.0000559024 New energy: -10089.8745330591 LBFGS step = 0.000055902 Function value and RMS = -10089.8745330591 0.0000170638 after 7188 LBFGS steps Proposed step size: 0.0001111254 New energy: -10089.8745330023 LBFGS step = 0.000111125 Function value and RMS = -10089.8745330023 0.0000376397 after 7189 LBFGS steps Proposed step size: 0.0000285667 New energy: -10089.8745330786 LBFGS step = 0.000028567 Function value and RMS = -10089.8745330786 0.0000174898 after 7190 LBFGS steps Proposed step size: 0.0000100629 New energy: -10089.8745330321 LBFGS step = 0.000010063 Function value and RMS = -10089.8745330321 0.0000159911 after 7191 LBFGS steps Proposed step size: 0.0000409674 New energy: -10089.8745330283 LBFGS step = 0.000040967 Function value and RMS = -10089.8745330283 0.0000180694 after 7192 LBFGS steps Proposed step size: 0.0000621111 New energy: -10089.8745330088 LBFGS step = 0.000062111 Function value and RMS = -10089.8745330088 0.0000367185 after 7193 LBFGS steps Proposed step size: 0.0000290936 New energy: -10089.8745329715 LBFGS step = 0.000029094 Function value and RMS = -10089.8745329715 0.0000182173 after 7194 LBFGS steps Proposed step size: 0.0000404488 New energy: -10089.8745330228 LBFGS step = 0.000040449 Function value and RMS = -10089.8745330228 0.0000144077 after 7195 LBFGS steps Proposed step size: 0.0000457868 New energy: -10089.8745330703 LBFGS step = 0.000045787 Function value and RMS = -10089.8745330703 0.0000175874 after 7196 LBFGS steps Proposed step size: 0.0000772393 New energy: -10089.8745330963 LBFGS step = 0.000077239 Function value and RMS = -10089.8745330963 0.0000268490 after 7197 LBFGS steps Proposed step size: 0.0001090259 New energy: -10089.8745330311 LBFGS step = 0.000109026 Function value and RMS = -10089.8745330311 0.0000243126 after 7198 LBFGS steps Proposed step size: 0.0000015950 New energy: -10089.8745330749 LBFGS step = 0.000001595 Function value and RMS = -10089.8745330749 0.0000137773 after 7199 LBFGS steps Proposed step size: 0.0000068788 New energy: -10089.8745329883 LBFGS step = 0.000006879 Function value and RMS = -10089.8745329883 0.0000166958 after 7200 LBFGS steps Proposed step size: 0.0000319125 New energy: -10089.8745330684 LBFGS step = 0.000031912 Function value and RMS = -10089.8745330684 0.0000219380 after 7201 LBFGS steps Proposed step size: 0.0000749547 New energy: -10089.8745331056 LBFGS step = 0.000074955 Function value and RMS = -10089.8745331056 0.0000175855 after 7202 LBFGS steps Proposed step size: 0.0000730731 New energy: -10089.8745330367 LBFGS step = 0.000073073 Function value and RMS = -10089.8745330367 0.0000230453 after 7203 LBFGS steps Proposed step size: 0.0000597512 New energy: -10089.8745330423 LBFGS step = 0.000059751 Function value and RMS = -10089.8745330423 0.0000165867 after 7204 LBFGS steps Proposed step size: 0.0000285232 New energy: -10089.8745330442 LBFGS step = 0.000028523 Function value and RMS = -10089.8745330442 0.0000157890 after 7205 LBFGS steps Proposed step size: 0.0000509832 New energy: -10089.8745330367 LBFGS step = 0.000050983 Function value and RMS = -10089.8745330367 0.0000275481 after 7206 LBFGS steps Proposed step size: 0.0000302469 New energy: -10089.8745330786 LBFGS step = 0.000030247 Function value and RMS = -10089.8745330786 0.0000161868 after 7207 LBFGS steps Proposed step size: 0.0000155296 New energy: -10089.8745330479 LBFGS step = 0.000015530 Function value and RMS = -10089.8745330479 0.0000151750 after 7208 LBFGS steps Proposed step size: 0.0000545032 New energy: -10089.8745330693 LBFGS step = 0.000054503 Function value and RMS = -10089.8745330693 0.0000228520 after 7209 LBFGS steps Proposed step size: 0.0000761798 New energy: -10089.8745331140 LBFGS step = 0.000076180 Function value and RMS = -10089.8745331140 0.0000308869 after 7210 LBFGS steps Proposed step size: 0.0000136128 New energy: -10089.8745330246 LBFGS step = 0.000013613 Function value and RMS = -10089.8745330246 0.0000164762 after 7211 LBFGS steps Proposed step size: 0.0000428673 New energy: -10089.8745330330 LBFGS step = 0.000042867 Function value and RMS = -10089.8745330330 0.0000148954 after 7212 LBFGS steps Proposed step size: 0.0000342343 New energy: -10089.8745330600 LBFGS step = 0.000034234 Function value and RMS = -10089.8745330600 0.0000173795 after 7213 LBFGS steps Proposed step size: 0.0001031605 New energy: -10089.8745330311 LBFGS step = 0.000103160 Function value and RMS = -10089.8745330311 0.0000454373 after 7214 LBFGS steps Proposed step size: 0.0000503117 New energy: -10089.8745330358 LBFGS step = 0.000050312 Function value and RMS = -10089.8745330358 0.0000168883 after 7215 LBFGS steps Proposed step size: 0.0000044088 New energy: -10089.8745330209 LBFGS step = 0.000004409 Function value and RMS = -10089.8745330209 0.0000137067 after 7216 LBFGS steps Proposed step size: 0.0000294506 New energy: -10089.8745330302 LBFGS step = 0.000029451 Function value and RMS = -10089.8745330302 0.0000179975 after 7217 LBFGS steps Proposed step size: 0.0000700737 New energy: -10089.8745330656 LBFGS step = 0.000070074 Function value and RMS = -10089.8745330656 0.0000374853 after 7218 LBFGS steps Proposed step size: 0.0000304787 New energy: -10089.8745330209 LBFGS step = 0.000030479 Function value and RMS = -10089.8745330209 0.0000194499 after 7219 LBFGS steps Proposed step size: 0.0000554426 New energy: -10089.8745330255 LBFGS step = 0.000055443 Function value and RMS = -10089.8745330255 0.0000144677 after 7220 LBFGS steps Proposed step size: 0.0000471869 New energy: -10089.8745330879 LBFGS step = 0.000047187 Function value and RMS = -10089.8745330879 0.0000171424 after 7221 LBFGS steps Proposed step size: 0.0000823260 New energy: -10089.8745330563 LBFGS step = 0.000082326 Function value and RMS = -10089.8745330563 0.0000258938 after 7222 LBFGS steps Proposed step size: 0.0001300783 New energy: -10089.8745330777 LBFGS step = 0.000130078 Function value and RMS = -10089.8745330777 0.0000369732 after 7223 LBFGS steps Proposed step size: 0.0000282508 New energy: -10089.8745331131 LBFGS step = 0.000028251 Function value and RMS = -10089.8745331131 0.0000141646 after 7224 LBFGS steps Proposed step size: 0.0000123390 New energy: -10089.8745330395 LBFGS step = 0.000012339 Function value and RMS = -10089.8745330395 0.0000143558 after 7225 LBFGS steps Proposed step size: 0.0000174465 New energy: -10089.8745330833 LBFGS step = 0.000017447 Function value and RMS = -10089.8745330833 0.0000179448 after 7226 LBFGS steps Proposed step size: 0.0000746464 New energy: -10089.8745330861 LBFGS step = 0.000074646 Function value and RMS = -10089.8745330861 0.0000427425 after 7227 LBFGS steps Proposed step size: 0.0000588150 New energy: -10089.8745330870 LBFGS step = 0.000058815 Function value and RMS = -10089.8745330870 0.0000175940 after 7228 LBFGS steps Proposed step size: 0.0000455284 New energy: -10089.8745330656 LBFGS step = 0.000045528 Function value and RMS = -10089.8745330656 0.0000136075 after 7229 LBFGS steps Proposed step size: 0.0000607918 New energy: -10089.8745330675 LBFGS step = 0.000060792 Function value and RMS = -10089.8745330675 0.0000169010 after 7230 LBFGS steps Proposed step size: 0.0000671033 New energy: -10089.8745330647 LBFGS step = 0.000067103 Function value and RMS = -10089.8745330647 0.0000235547 after 7231 LBFGS steps Proposed step size: 0.0000920043 New energy: -10089.8745330786 LBFGS step = 0.000092004 Function value and RMS = -10089.8745330786 0.0000243141 after 7232 LBFGS steps Proposed step size: 0.0000086505 New energy: -10089.8745329985 LBFGS step = 0.000008650 Function value and RMS = -10089.8745329985 0.0000163516 after 7233 LBFGS steps Proposed step size: 0.0000043512 New energy: -10089.8745330982 LBFGS step = 0.000004351 Function value and RMS = -10089.8745330982 0.0000189668 after 7234 LBFGS steps Proposed step size: 0.0000248401 New energy: -10089.8745331159 LBFGS step = 0.000024840 Function value and RMS = -10089.8745331159 0.0000231805 after 7235 LBFGS steps Proposed step size: 0.0000782497 New energy: -10089.8745330088 LBFGS step = 0.000078250 Function value and RMS = -10089.8745330088 0.0000196985 after 7236 LBFGS steps Proposed step size: 0.0001125772 New energy: -10089.8745331308 LBFGS step = 0.000112577 Function value and RMS = -10089.8745331308 0.0000310504 after 7237 LBFGS steps Proposed step size: 0.0000575243 New energy: -10089.8745330442 LBFGS step = 0.000057524 Function value and RMS = -10089.8745330442 0.0000172239 after 7238 LBFGS steps Proposed step size: 0.0000321514 New energy: -10089.8745331028 LBFGS step = 0.000032151 Function value and RMS = -10089.8745331028 0.0000169770 after 7239 LBFGS steps Proposed step size: 0.0000499472 New energy: -10089.8745331122 LBFGS step = 0.000049947 Function value and RMS = -10089.8745331122 0.0000235736 after 7240 LBFGS steps Proposed step size: 0.0000678778 New energy: -10089.8745331224 LBFGS step = 0.000067878 Function value and RMS = -10089.8745331224 0.0000298517 after 7241 LBFGS steps Proposed step size: 0.0000075950 New energy: -10089.8745330535 LBFGS step = 0.000007595 Function value and RMS = -10089.8745330535 0.0000163072 after 7242 LBFGS steps Proposed step size: 0.0000229659 New energy: -10089.8745331196 LBFGS step = 0.000022966 Function value and RMS = -10089.8745331196 0.0000164690 after 7243 LBFGS steps Proposed step size: 0.0000411490 New energy: -10089.8745331233 LBFGS step = 0.000041149 Function value and RMS = -10089.8745331233 0.0000193846 after 7244 LBFGS steps Proposed step size: 0.0001280516 New energy: -10089.8745331485 LBFGS step = 0.000128052 Function value and RMS = -10089.8745331485 0.0000408380 after 7245 LBFGS steps Proposed step size: 0.0000342161 New energy: -10089.8745330824 LBFGS step = 0.000034216 Function value and RMS = -10089.8745330824 0.0000160781 after 7246 LBFGS steps Proposed step size: 0.0000188018 New energy: -10089.8745330647 LBFGS step = 0.000018802 Function value and RMS = -10089.8745330647 0.0000154090 after 7247 LBFGS steps Proposed step size: 0.0000427108 New energy: -10089.8745331261 LBFGS step = 0.000042711 Function value and RMS = -10089.8745331261 0.0000191405 after 7248 LBFGS steps Proposed step size: 0.0000754275 New energy: -10089.8745330842 LBFGS step = 0.000075427 Function value and RMS = -10089.8745330842 0.0000328647 after 7249 LBFGS steps Proposed step size: 0.0000636013 New energy: -10089.8745331168 LBFGS step = 0.000063601 Function value and RMS = -10089.8745331168 0.0000178939 after 7250 LBFGS steps Proposed step size: 0.0000329530 New energy: -10089.8745330581 LBFGS step = 0.000032953 Function value and RMS = -10089.8745330581 0.0000144696 after 7251 LBFGS steps Proposed step size: 0.0000521182 New energy: -10089.8745331289 LBFGS step = 0.000052118 Function value and RMS = -10089.8745331289 0.0000224536 after 7252 LBFGS steps Proposed step size: 0.0000565123 New energy: -10089.8745330907 LBFGS step = 0.000056512 Function value and RMS = -10089.8745330907 0.0000254210 after 7253 LBFGS steps Proposed step size: 0.0000437211 New energy: -10089.8745330060 LBFGS step = 0.000043721 Function value and RMS = -10089.8745330060 0.0000186814 after 7254 LBFGS steps Proposed step size: 0.0000926330 New energy: -10089.8745330879 LBFGS step = 0.000092633 Function value and RMS = -10089.8745330879 0.0000252978 after 7255 LBFGS steps Proposed step size: 0.0000392090 New energy: -10089.8745331038 LBFGS step = 0.000039209 Function value and RMS = -10089.8745331038 0.0000224968 after 7256 LBFGS steps Proposed step size: 0.0000247512 New energy: -10089.8745331625 LBFGS step = 0.000024751 Function value and RMS = -10089.8745331625 0.0000210099 after 7257 LBFGS steps Proposed step size: 0.0001123433 New energy: -10089.8745331261 LBFGS step = 0.000112343 Function value and RMS = -10089.8745331261 0.0000295870 after 7258 LBFGS steps Proposed step size: 0.0000984443 New energy: -10089.8745330777 LBFGS step = 0.000098444 Function value and RMS = -10089.8745330777 0.0000394037 after 7259 LBFGS steps Proposed step size: 0.0000169356 New energy: -10089.8745331010 LBFGS step = 0.000016936 Function value and RMS = -10089.8745331010 0.0000166814 after 7260 LBFGS steps Proposed step size: 0.0000147634 New energy: -10089.8745330693 LBFGS step = 0.000014763 Function value and RMS = -10089.8745330693 0.0000136870 after 7261 LBFGS steps Proposed step size: 0.0000545666 New energy: -10089.8745330721 LBFGS step = 0.000054567 Function value and RMS = -10089.8745330721 0.0000187204 after 7262 LBFGS steps Proposed step size: 0.0000829038 New energy: -10089.8745331150 LBFGS step = 0.000082904 Function value and RMS = -10089.8745331150 0.0000241323 after 7263 LBFGS steps Proposed step size: 0.0001808220 New energy: -10089.8745330824 LBFGS step = 0.000180822 Function value and RMS = -10089.8745330824 0.0000393545 after 7264 LBFGS steps Proposed step size: 0.0000097950 New energy: -10089.8745331503 LBFGS step = 0.000009795 Function value and RMS = -10089.8745331503 0.0000148777 after 7265 LBFGS steps Proposed step size: 0.0000017650 New energy: -10089.8745330684 LBFGS step = 0.000001765 Function value and RMS = -10089.8745330684 0.0000162353 after 7266 LBFGS steps Proposed step size: 0.0000299473 New energy: -10089.8745331550 LBFGS step = 0.000029947 Function value and RMS = -10089.8745331550 0.0000201240 after 7267 LBFGS steps Proposed step size: 0.0000921516 New energy: -10089.8745331904 LBFGS step = 0.000092152 Function value and RMS = -10089.8745331904 0.0000581468 after 7268 LBFGS steps Proposed step size: 0.0000316262 New energy: -10089.8745331271 LBFGS step = 0.000031626 Function value and RMS = -10089.8745331271 0.0000193560 after 7269 LBFGS steps Proposed step size: 0.0000376259 New energy: -10089.8745330973 LBFGS step = 0.000037626 Function value and RMS = -10089.8745330973 0.0000141096 after 7270 LBFGS steps Proposed step size: 0.0000675981 New energy: -10089.8745331177 LBFGS step = 0.000067598 Function value and RMS = -10089.8745331177 0.0000187924 after 7271 LBFGS steps Proposed step size: 0.0000799173 New energy: -10089.8745330544 LBFGS step = 0.000079917 Function value and RMS = -10089.8745330544 0.0000214312 after 7272 LBFGS steps Proposed step size: 0.0002134214 New energy: -10089.8745331885 LBFGS step = 0.000213421 Function value and RMS = -10089.8745331885 0.0000950482 after 7273 LBFGS steps Proposed step size: 0.0000584855 New energy: -10089.8745330749 LBFGS step = 0.000058485 Function value and RMS = -10089.8745330749 0.0000174363 after 7274 LBFGS steps Proposed step size: 0.0000090901 New energy: -10089.8745330442 LBFGS step = 0.000009090 Function value and RMS = -10089.8745330442 0.0000133131 after 7275 LBFGS steps Proposed step size: 0.0000247599 New energy: -10089.8745331131 LBFGS step = 0.000024760 Function value and RMS = -10089.8745331131 0.0000166907 after 7276 LBFGS steps Proposed step size: 0.0000650741 New energy: -10089.8745331457 LBFGS step = 0.000065074 Function value and RMS = -10089.8745331457 0.0000206959 after 7277 LBFGS steps Proposed step size: 0.0001761129 New energy: -10089.8745330712 LBFGS step = 0.000176113 Function value and RMS = -10089.8745330712 0.0000673606 after 7278 LBFGS steps Proposed step size: 0.0000135497 New energy: -10089.8745331122 LBFGS step = 0.000013550 Function value and RMS = -10089.8745331122 0.0000151334 after 7279 LBFGS steps Proposed step size: 0.0000118101 New energy: -10089.8745331503 LBFGS step = 0.000011810 Function value and RMS = -10089.8745331503 0.0000130429 after 7280 LBFGS steps Proposed step size: 0.0000520871 New energy: -10089.8745331122 LBFGS step = 0.000052087 Function value and RMS = -10089.8745331122 0.0000176256 after 7281 LBFGS steps Proposed step size: 0.0000732053 New energy: -10089.8745331326 LBFGS step = 0.000073205 Function value and RMS = -10089.8745331326 0.0000297540 after 7282 LBFGS steps Proposed step size: 0.0000878777 New energy: -10089.8745331494 LBFGS step = 0.000087878 Function value and RMS = -10089.8745331494 0.0000204118 after 7283 LBFGS steps Proposed step size: 0.0000250861 New energy: -10089.8745331150 LBFGS step = 0.000025086 Function value and RMS = -10089.8745331150 0.0000144211 after 7284 LBFGS steps Proposed step size: 0.0000447800 New energy: -10089.8745331243 LBFGS step = 0.000044780 Function value and RMS = -10089.8745331243 0.0000234721 after 7285 LBFGS steps Proposed step size: 0.0000438974 New energy: -10089.8745331047 LBFGS step = 0.000043897 Function value and RMS = -10089.8745331047 0.0000254368 after 7286 LBFGS steps Proposed step size: 0.0000418808 New energy: -10089.8745330749 LBFGS step = 0.000041881 Function value and RMS = -10089.8745330749 0.0000209807 after 7287 LBFGS steps Proposed step size: 0.0001494526 New energy: -10089.8745330814 LBFGS step = 0.000149453 Function value and RMS = -10089.8745330814 0.0000352118 after 7288 LBFGS steps Proposed step size: 0.0000737381 New energy: -10089.8745331196 LBFGS step = 0.000073738 Function value and RMS = -10089.8745331196 0.0000291059 after 7289 LBFGS steps Proposed step size: 0.0000141795 New energy: -10089.8745331056 LBFGS step = 0.000014179 Function value and RMS = -10089.8745331056 0.0000178156 after 7290 LBFGS steps Proposed step size: 0.0000146885 New energy: -10089.8745331438 LBFGS step = 0.000014689 Function value and RMS = -10089.8745331438 0.0000139439 after 7291 LBFGS steps Proposed step size: 0.0000459861 New energy: -10089.8745331801 LBFGS step = 0.000045986 Function value and RMS = -10089.8745331801 0.0000180288 after 7292 LBFGS steps Proposed step size: 0.0001082357 New energy: -10089.8745331848 LBFGS step = 0.000108236 Function value and RMS = -10089.8745331848 0.0000433971 after 7293 LBFGS steps Proposed step size: 0.0000827936 New energy: -10089.8745331420 LBFGS step = 0.000082794 Function value and RMS = -10089.8745331420 0.0000177651 after 7294 LBFGS steps Proposed step size: 0.0000367482 New energy: -10089.8745331718 LBFGS step = 0.000036748 Function value and RMS = -10089.8745331718 0.0000142973 after 7295 LBFGS steps Proposed step size: 0.0000519931 New energy: -10089.8745331522 LBFGS step = 0.000051993 Function value and RMS = -10089.8745331522 0.0000183085 after 7296 LBFGS steps Proposed step size: 0.0000815765 New energy: -10089.8745331429 LBFGS step = 0.000081577 Function value and RMS = -10089.8745331429 0.0000339682 after 7297 LBFGS steps Proposed step size: 0.0000656789 New energy: -10089.8745331662 LBFGS step = 0.000065679 Function value and RMS = -10089.8745331662 0.0000200914 after 7298 LBFGS steps Proposed step size: 0.0000462045 New energy: -10089.8745331699 LBFGS step = 0.000046205 Function value and RMS = -10089.8745331699 0.0000157821 after 7299 LBFGS steps Proposed step size: 0.0000616333 New energy: -10089.8745331056 LBFGS step = 0.000061633 Function value and RMS = -10089.8745331056 0.0000276001 after 7300 LBFGS steps Proposed step size: 0.0000417538 New energy: -10089.8745331438 LBFGS step = 0.000041754 Function value and RMS = -10089.8745331438 0.0000205252 after 7301 LBFGS steps Proposed step size: 0.0000489890 New energy: -10089.8745331317 LBFGS step = 0.000048989 Function value and RMS = -10089.8745331317 0.0000189096 after 7302 LBFGS steps Proposed step size: 0.0001019415 New energy: -10089.8745331345 LBFGS step = 0.000101941 Function value and RMS = -10089.8745331345 0.0000277330 after 7303 LBFGS steps Proposed step size: 0.0000935107 New energy: -10089.8745331019 LBFGS step = 0.000093511 Function value and RMS = -10089.8745331019 0.0000294559 after 7304 LBFGS steps Proposed step size: 0.0000083371 New energy: -10089.8745331643 LBFGS step = 0.000008337 Function value and RMS = -10089.8745331643 0.0000184911 after 7305 LBFGS steps Proposed step size: 0.0000426133 New energy: -10089.8745331299 LBFGS step = 0.000042613 Function value and RMS = -10089.8745331299 0.0000182037 after 7306 LBFGS steps Proposed step size: 0.0000505630 New energy: -10089.8745332072 LBFGS step = 0.000050563 Function value and RMS = -10089.8745332072 0.0000207603 after 7307 LBFGS steps Proposed step size: 0.0001653031 New energy: -10089.8745332072 LBFGS step = 0.000165303 Function value and RMS = -10089.8745332072 0.0000470629 after 7308 LBFGS steps Proposed step size: 0.0000329883 New energy: -10089.8745330870 LBFGS step = 0.000032988 Function value and RMS = -10089.8745330870 0.0000177999 after 7309 LBFGS steps Proposed step size: 0.0000104154 New energy: -10089.8745331764 LBFGS step = 0.000010415 Function value and RMS = -10089.8745331764 0.0000162873 after 7310 LBFGS steps Proposed step size: 0.0000500977 New energy: -10089.8745331774 LBFGS step = 0.000050098 Function value and RMS = -10089.8745331774 0.0000206268 after 7311 LBFGS steps Proposed step size: 0.0000981715 New energy: -10089.8745332221 LBFGS step = 0.000098171 Function value and RMS = -10089.8745332221 0.0000487218 after 7312 LBFGS steps Proposed step size: 0.0000320934 New energy: -10089.8745331774 LBFGS step = 0.000032093 Function value and RMS = -10089.8745331774 0.0000213790 after 7313 LBFGS steps Proposed step size: 0.0000463312 New energy: -10089.8745332183 LBFGS step = 0.000046331 Function value and RMS = -10089.8745332183 0.0000152463 after 7314 LBFGS steps Proposed step size: 0.0000550470 New energy: -10089.8745331988 LBFGS step = 0.000055047 Function value and RMS = -10089.8745331988 0.0000191803 after 7315 LBFGS steps Proposed step size: 0.0000907287 New energy: -10089.8745331308 LBFGS step = 0.000090729 Function value and RMS = -10089.8745331308 0.0000251788 after 7316 LBFGS steps Proposed step size: 0.0001965474 New energy: -10089.8745331867 LBFGS step = 0.000196547 Function value and RMS = -10089.8745331867 0.0000546284 after 7317 LBFGS steps Proposed step size: 0.0000368297 New energy: -10089.8745330991 LBFGS step = 0.000036830 Function value and RMS = -10089.8745330991 0.0000157090 after 7318 LBFGS steps Proposed step size: 0.0000085426 New energy: -10089.8745332304 LBFGS step = 0.000008543 Function value and RMS = -10089.8745332304 0.0000144359 after 7319 LBFGS steps Proposed step size: 0.0000281280 New energy: -10089.8745331839 LBFGS step = 0.000028128 Function value and RMS = -10089.8745331839 0.0000176720 after 7320 LBFGS steps Proposed step size: 0.0000822604 New energy: -10089.8745331792 LBFGS step = 0.000082260 Function value and RMS = -10089.8745331792 0.0000317717 after 7321 LBFGS steps Proposed step size: 0.0001174471 New energy: -10089.8745331923 LBFGS step = 0.000117447 Function value and RMS = -10089.8745331923 0.0000210114 after 7322 LBFGS steps Proposed step size: 0.0000549173 New energy: -10089.8745332845 LBFGS step = 0.000054917 Function value and RMS = -10089.8745332845 0.0000155186 after 7323 LBFGS steps Proposed step size: 0.0001065870 New energy: -10089.8745331801 LBFGS step = 0.000106587 Function value and RMS = -10089.8745331801 0.0000239916 after 7324 LBFGS steps Proposed step size: 0.0000744811 New energy: -10089.8745332109 LBFGS step = 0.000074481 Function value and RMS = -10089.8745332109 0.0000303282 after 7325 LBFGS steps Proposed step size: 0.0000267711 New energy: -10089.8745331597 LBFGS step = 0.000026771 Function value and RMS = -10089.8745331597 0.0000217498 after 7326 LBFGS steps Proposed step size: 0.0000690172 New energy: -10089.8745331746 LBFGS step = 0.000069017 Function value and RMS = -10089.8745331746 0.0000215180 after 7327 LBFGS steps Proposed step size: 0.0000517646 New energy: -10089.8745331848 LBFGS step = 0.000051765 Function value and RMS = -10089.8745331848 0.0000245437 after 7328 LBFGS steps Proposed step size: 0.0000480824 New energy: -10089.8745331923 LBFGS step = 0.000048082 Function value and RMS = -10089.8745331923 0.0000223331 after 7329 LBFGS steps Proposed step size: 0.0002155589 New energy: -10089.8745331625 LBFGS step = 0.000215559 Function value and RMS = -10089.8745331625 0.0000554073 after 7330 LBFGS steps Proposed step size: 0.0000318373 New energy: -10089.8745332183 LBFGS step = 0.000031837 Function value and RMS = -10089.8745332183 0.0000199311 after 7331 LBFGS steps Proposed step size: 0.0000176812 New energy: -10089.8745332677 LBFGS step = 0.000017681 Function value and RMS = -10089.8745332677 0.0000158082 after 7332 LBFGS steps Proposed step size: 0.0000314037 New energy: -10089.8745331783 LBFGS step = 0.000031404 Function value and RMS = -10089.8745331783 0.0000221017 after 7333 LBFGS steps Proposed step size: 0.0001385955 New energy: -10089.8745331904 LBFGS step = 0.000138596 Function value and RMS = -10089.8745331904 0.0000461017 after 7334 LBFGS steps Proposed step size: 0.0000044082 New energy: -10089.8745332398 LBFGS step = 0.000004408 Function value and RMS = -10089.8745332398 0.0000172289 after 7335 LBFGS steps Proposed step size: 0.0000412660 New energy: -10089.8745332276 LBFGS step = 0.000041266 Function value and RMS = -10089.8745332276 0.0000129219 after 7336 LBFGS steps Proposed step size: 0.0000811175 New energy: -10089.8745332547 LBFGS step = 0.000081117 Function value and RMS = -10089.8745332547 0.0000183064 after 7337 LBFGS steps Proposed step size: 0.0000814362 New energy: -10089.8745331615 LBFGS step = 0.000081436 Function value and RMS = -10089.8745331615 0.0000208576 after 7338 LBFGS steps Proposed step size: 0.0001696727 New energy: -10089.8745331895 LBFGS step = 0.000169673 Function value and RMS = -10089.8745331895 0.0000691317 after 7339 LBFGS steps Proposed step size: 0.0000165668 New energy: -10089.8745331420 LBFGS step = 0.000016567 Function value and RMS = -10089.8745331420 0.0000187482 after 7340 LBFGS steps Proposed step size: 0.0000141850 New energy: -10089.8745332286 LBFGS step = 0.000014185 Function value and RMS = -10089.8745332286 0.0000120153 after 7341 LBFGS steps Proposed step size: 0.0000157939 New energy: -10089.8745332528 LBFGS step = 0.000015794 Function value and RMS = -10089.8745332528 0.0000167826 after 7342 LBFGS steps Proposed step size: 0.0000554599 New energy: -10089.8745331727 LBFGS step = 0.000055460 Function value and RMS = -10089.8745331727 0.0000184165 after 7343 LBFGS steps Proposed step size: 0.0001781338 New energy: -10089.8745331699 LBFGS step = 0.000178134 Function value and RMS = -10089.8745331699 0.0001030577 after 7344 LBFGS steps Proposed step size: 0.0000132132 New energy: -10089.8745332602 LBFGS step = 0.000013213 Function value and RMS = -10089.8745332602 0.0000171078 after 7345 LBFGS steps Proposed step size: 0.0000191820 New energy: -10089.8745332947 LBFGS step = 0.000019182 Function value and RMS = -10089.8745332947 0.0000122076 after 7346 LBFGS steps Proposed step size: 0.0000730938 New energy: -10089.8745332388 LBFGS step = 0.000073094 Function value and RMS = -10089.8745332388 0.0000149867 after 7347 LBFGS steps Proposed step size: 0.0000678032 New energy: -10089.8745332034 LBFGS step = 0.000067803 Function value and RMS = -10089.8745332034 0.0000194559 after 7348 LBFGS steps Proposed step size: 0.0001963235 New energy: -10089.8745331578 LBFGS step = 0.000196324 Function value and RMS = -10089.8745331578 0.0000521115 after 7349 LBFGS steps Proposed step size: 0.0000524280 New energy: -10089.8745332453 LBFGS step = 0.000052428 Function value and RMS = -10089.8745332453 0.0000143689 after 7350 LBFGS steps Proposed step size: 0.0000137612 New energy: -10089.8745332398 LBFGS step = 0.000013761 Function value and RMS = -10089.8745332398 0.0000132436 after 7351 LBFGS steps Proposed step size: 0.0000219703 New energy: -10089.8745332910 LBFGS step = 0.000021970 Function value and RMS = -10089.8745332910 0.0000178438 after 7352 LBFGS steps Proposed step size: 0.0000804001 New energy: -10089.8745332304 LBFGS step = 0.000080400 Function value and RMS = -10089.8745332304 0.0000454445 after 7353 LBFGS steps Proposed step size: 0.0000470534 New energy: -10089.8745332174 LBFGS step = 0.000047053 Function value and RMS = -10089.8745332174 0.0000177672 after 7354 LBFGS steps Proposed step size: 0.0000578525 New energy: -10089.8745332174 LBFGS step = 0.000057852 Function value and RMS = -10089.8745332174 0.0000133450 after 7355 LBFGS steps Proposed step size: 0.0000743327 New energy: -10089.8745332556 LBFGS step = 0.000074333 Function value and RMS = -10089.8745332556 0.0000164787 after 7356 LBFGS steps Proposed step size: 0.0000876472 New energy: -10089.8745332155 LBFGS step = 0.000087647 Function value and RMS = -10089.8745332155 0.0000211239 after 7357 LBFGS steps Proposed step size: 0.0001597962 New energy: -10089.8745332221 LBFGS step = 0.000159796 Function value and RMS = -10089.8745332221 0.0000520056 after 7358 LBFGS steps Proposed step size: 0.0000518423 New energy: -10089.8745332547 LBFGS step = 0.000051842 Function value and RMS = -10089.8745332547 0.0000143635 after 7359 LBFGS steps Proposed step size: 0.0000248723 New energy: -10089.8745332388 LBFGS step = 0.000024872 Function value and RMS = -10089.8745332388 0.0000126621 after 7360 LBFGS steps Proposed step size: 0.0000065001 New energy: -10089.8745332854 LBFGS step = 0.000006500 Function value and RMS = -10089.8745332854 0.0000166307 after 7361 LBFGS steps Proposed step size: 0.0000506282 New energy: -10089.8745331522 LBFGS step = 0.000050628 Function value and RMS = -10089.8745331522 0.0000218029 after 7362 LBFGS steps Proposed step size: 0.0001535699 New energy: -10089.8745331848 LBFGS step = 0.000153570 Function value and RMS = -10089.8745331848 0.0000500381 after 7363 LBFGS steps Proposed step size: 0.0000133804 New energy: -10089.8745332696 LBFGS step = 0.000013380 Function value and RMS = -10089.8745332696 0.0000142596 after 7364 LBFGS steps Proposed step size: 0.0000322155 New energy: -10089.8745332733 LBFGS step = 0.000032216 Function value and RMS = -10089.8745332733 0.0000126622 after 7365 LBFGS steps Proposed step size: 0.0000649290 New energy: -10089.8745332407 LBFGS step = 0.000064929 Function value and RMS = -10089.8745332407 0.0000169927 after 7366 LBFGS steps Proposed step size: 0.0000754715 New energy: -10089.8745332658 LBFGS step = 0.000075471 Function value and RMS = -10089.8745332658 0.0000228067 after 7367 LBFGS steps Proposed step size: 0.0001358486 New energy: -10089.8745332127 LBFGS step = 0.000135849 Function value and RMS = -10089.8745332127 0.0000386221 after 7368 LBFGS steps Proposed step size: 0.0000326826 New energy: -10089.8745332472 LBFGS step = 0.000032683 Function value and RMS = -10089.8745332472 0.0000142064 after 7369 LBFGS steps Proposed step size: 0.0000225597 New energy: -10089.8745331774 LBFGS step = 0.000022560 Function value and RMS = -10089.8745331774 0.0000144971 after 7370 LBFGS steps Proposed step size: 0.0000113002 New energy: -10089.8745331950 LBFGS step = 0.000011300 Function value and RMS = -10089.8745331950 0.0000182288 after 7371 LBFGS steps Proposed step size: 0.0000723285 New energy: -10089.8745332370 LBFGS step = 0.000072329 Function value and RMS = -10089.8745332370 0.0000323352 after 7372 LBFGS steps Proposed step size: 0.0001039233 New energy: -10089.8745332677 LBFGS step = 0.000103923 Function value and RMS = -10089.8745332677 0.0000183839 after 7373 LBFGS steps Proposed step size: 0.0000647473 New energy: -10089.8745332845 LBFGS step = 0.000064747 Function value and RMS = -10089.8745332845 0.0000140647 after 7374 LBFGS steps Proposed step size: 0.0001061977 New energy: -10089.8745332938 LBFGS step = 0.000106198 Function value and RMS = -10089.8745332938 0.0000229607 after 7375 LBFGS steps Proposed step size: 0.0000653443 New energy: -10089.8745332193 LBFGS step = 0.000065344 Function value and RMS = -10089.8745332193 0.0000266647 after 7376 LBFGS steps Proposed step size: 0.0000102652 New energy: -10089.8745332751 LBFGS step = 0.000010265 Function value and RMS = -10089.8745332751 0.0000193656 after 7377 LBFGS steps Proposed step size: 0.0000227701 New energy: -10089.8745332416 LBFGS step = 0.000022770 Function value and RMS = -10089.8745332416 0.0000189999 after 7378 LBFGS steps Proposed step size: 0.0000343902 New energy: -10089.8745332249 LBFGS step = 0.000034390 Function value and RMS = -10089.8745332249 0.0000288143 after 7379 LBFGS steps Proposed step size: 0.0000147555 New energy: -10089.8745332751 LBFGS step = 0.000014756 Function value and RMS = -10089.8745332751 0.0000190142 after 7380 LBFGS steps Proposed step size: 0.0000846090 New energy: -10089.8745332453 LBFGS step = 0.000084609 Function value and RMS = -10089.8745332453 0.0000147647 after 7381 LBFGS steps Proposed step size: 0.0000544568 New energy: -10089.8745331997 LBFGS step = 0.000054457 Function value and RMS = -10089.8745331997 0.0000160430 after 7382 LBFGS steps Proposed step size: 0.0000906614 New energy: -10089.8745332193 LBFGS step = 0.000090661 Function value and RMS = -10089.8745332193 0.0000311717 after 7383 LBFGS steps Proposed step size: 0.0001293550 New energy: -10089.8745332407 LBFGS step = 0.000129355 Function value and RMS = -10089.8745332407 0.0000256626 after 7384 LBFGS steps Proposed step size: 0.0000387263 New energy: -10089.8745333059 LBFGS step = 0.000038726 Function value and RMS = -10089.8745333059 0.0000123057 after 7385 LBFGS steps Proposed step size: 0.0000229535 New energy: -10089.8745332938 LBFGS step = 0.000022953 Function value and RMS = -10089.8745332938 0.0000129767 after 7386 LBFGS steps Proposed step size: 0.0000227775 New energy: -10089.8745332388 LBFGS step = 0.000022778 Function value and RMS = -10089.8745332388 0.0000189125 after 7387 LBFGS steps Proposed step size: 0.0000659953 New energy: -10089.8745332528 LBFGS step = 0.000065995 Function value and RMS = -10089.8745332528 0.0000283763 after 7388 LBFGS steps Proposed step size: 0.0000764243 New energy: -10089.8745332612 LBFGS step = 0.000076424 Function value and RMS = -10089.8745332612 0.0000150359 after 7389 LBFGS steps Proposed step size: 0.0000641725 New energy: -10089.8745332435 LBFGS step = 0.000064172 Function value and RMS = -10089.8745332435 0.0000135915 after 7390 LBFGS steps Proposed step size: 0.0000674876 New energy: -10089.8745333217 LBFGS step = 0.000067488 Function value and RMS = -10089.8745333217 0.0000181166 after 7391 LBFGS steps Proposed step size: 0.0000779750 New energy: -10089.8745332370 LBFGS step = 0.000077975 Function value and RMS = -10089.8745332370 0.0000247569 after 7392 LBFGS steps Proposed step size: 0.0000220958 New energy: -10089.8745332062 LBFGS step = 0.000022096 Function value and RMS = -10089.8745332062 0.0000159420 after 7393 LBFGS steps Proposed step size: 0.0000055365 New energy: -10089.8745332789 LBFGS step = 0.000005536 Function value and RMS = -10089.8745332789 0.0000146970 after 7394 LBFGS steps Proposed step size: 0.0000187473 New energy: -10089.8745332314 LBFGS step = 0.000018747 Function value and RMS = -10089.8745332314 0.0000188654 after 7395 LBFGS steps Proposed step size: 0.0000586078 New energy: -10089.8745332891 LBFGS step = 0.000058608 Function value and RMS = -10089.8745332891 0.0000186353 after 7396 LBFGS steps Proposed step size: 0.0000981083 New energy: -10089.8745332779 LBFGS step = 0.000098108 Function value and RMS = -10089.8745332779 0.0000314690 after 7397 LBFGS steps Proposed step size: 0.0000446421 New energy: -10089.8745333171 LBFGS step = 0.000044642 Function value and RMS = -10089.8745333171 0.0000146436 after 7398 LBFGS steps Proposed step size: 0.0000425687 New energy: -10089.8745333059 LBFGS step = 0.000042569 Function value and RMS = -10089.8745333059 0.0000142574 after 7399 LBFGS steps Proposed step size: 0.0000539828 New energy: -10089.8745332882 LBFGS step = 0.000053983 Function value and RMS = -10089.8745332882 0.0000176246 after 7400 LBFGS steps Proposed step size: 0.0000875669 New energy: -10089.8745332994 LBFGS step = 0.000087567 Function value and RMS = -10089.8745332994 0.0000395146 after 7401 LBFGS steps Proposed step size: 0.0000196979 New energy: -10089.8745332453 LBFGS step = 0.000019698 Function value and RMS = -10089.8745332453 0.0000154558 after 7402 LBFGS steps Proposed step size: 0.0000048535 New energy: -10089.8745333459 LBFGS step = 0.000004853 Function value and RMS = -10089.8745333459 0.0000120532 after 7403 LBFGS steps Proposed step size: 0.0000226297 New energy: -10089.8745332621 LBFGS step = 0.000022630 Function value and RMS = -10089.8745332621 0.0000157123 after 7404 LBFGS steps Proposed step size: 0.0000589329 New energy: -10089.8745332425 LBFGS step = 0.000058933 Function value and RMS = -10089.8745332425 0.0000208700 after 7405 LBFGS steps Proposed step size: 0.0001075900 New energy: -10089.8745332770 LBFGS step = 0.000107590 Function value and RMS = -10089.8745332770 0.0000263351 after 7406 LBFGS steps Proposed step size: 0.0000204480 New energy: -10089.8745333115 LBFGS step = 0.000020448 Function value and RMS = -10089.8745333115 0.0000126930 after 7407 LBFGS steps Proposed step size: 0.0000268288 New energy: -10089.8745332975 LBFGS step = 0.000026829 Function value and RMS = -10089.8745332975 0.0000149979 after 7408 LBFGS steps Proposed step size: 0.0000357950 New energy: -10089.8745332155 LBFGS step = 0.000035795 Function value and RMS = -10089.8745332155 0.0000180811 after 7409 LBFGS steps Proposed step size: 0.0000945314 New energy: -10089.8745332547 LBFGS step = 0.000094531 Function value and RMS = -10089.8745332547 0.0000469847 after 7410 LBFGS steps Proposed step size: 0.0000184950 New energy: -10089.8745333133 LBFGS step = 0.000018495 Function value and RMS = -10089.8745333133 0.0000154992 after 7411 LBFGS steps Proposed step size: 0.0000127631 New energy: -10089.8745332565 LBFGS step = 0.000012763 Function value and RMS = -10089.8745332565 0.0000122386 after 7412 LBFGS steps Proposed step size: 0.0000356810 New energy: -10089.8745333096 LBFGS step = 0.000035681 Function value and RMS = -10089.8745333096 0.0000163250 after 7413 LBFGS steps Proposed step size: 0.0000649664 New energy: -10089.8745332928 LBFGS step = 0.000064966 Function value and RMS = -10089.8745332928 0.0000185286 after 7414 LBFGS steps Proposed step size: 0.0001422430 New energy: -10089.8745332453 LBFGS step = 0.000142243 Function value and RMS = -10089.8745332453 0.0000651279 after 7415 LBFGS steps Proposed step size: 0.0000186500 New energy: -10089.8745332677 LBFGS step = 0.000018650 Function value and RMS = -10089.8745332677 0.0000133532 after 7416 LBFGS steps Proposed step size: 0.0000033329 New energy: -10089.8745332789 LBFGS step = 0.000003333 Function value and RMS = -10089.8745332789 0.0000105660 after 7417 LBFGS steps Proposed step size: 0.0000339860 New energy: -10089.8745332938 LBFGS step = 0.000033986 Function value and RMS = -10089.8745332938 0.0000148167 after 7418 LBFGS steps Proposed step size: 0.0000538920 New energy: -10089.8745332882 LBFGS step = 0.000053892 Function value and RMS = -10089.8745332882 0.0000202378 after 7419 LBFGS steps Proposed step size: 0.0000906080 New energy: -10089.8745332304 LBFGS step = 0.000090608 Function value and RMS = -10089.8745332304 0.0000190528 after 7420 LBFGS steps Proposed step size: 0.0000210778 New energy: -10089.8745332574 LBFGS step = 0.000021078 Function value and RMS = -10089.8745332574 0.0000125047 after 7421 LBFGS steps Proposed step size: 0.0000292072 New energy: -10089.8745333496 LBFGS step = 0.000029207 Function value and RMS = -10089.8745333496 0.0000165019 after 7422 LBFGS steps Proposed step size: 0.0000281521 New energy: -10089.8745333441 LBFGS step = 0.000028152 Function value and RMS = -10089.8745333441 0.0000196736 after 7423 LBFGS steps Proposed step size: 0.0000481583 New energy: -10089.8745332155 LBFGS step = 0.000048158 Function value and RMS = -10089.8745332155 0.0000147522 after 7424 LBFGS steps Proposed step size: 0.0000740308 New energy: -10089.8745333068 LBFGS step = 0.000074031 Function value and RMS = -10089.8745333068 0.0000243702 after 7425 LBFGS steps Proposed step size: 0.0000594218 New energy: -10089.8745333087 LBFGS step = 0.000059422 Function value and RMS = -10089.8745333087 0.0000171014 after 7426 LBFGS steps Proposed step size: 0.0000106109 New energy: -10089.8745332891 LBFGS step = 0.000010611 Function value and RMS = -10089.8745332891 0.0000145800 after 7427 LBFGS steps Proposed step size: 0.0000527291 New energy: -10089.8745333329 LBFGS step = 0.000052729 Function value and RMS = -10089.8745333329 0.0000257436 after 7428 LBFGS steps Proposed step size: 0.0000510626 New energy: -10089.8745333115 LBFGS step = 0.000051063 Function value and RMS = -10089.8745333115 0.0000224219 after 7429 LBFGS steps Proposed step size: 0.0000085761 New energy: -10089.8745333450 LBFGS step = 0.000008576 Function value and RMS = -10089.8745333450 0.0000142946 after 7430 LBFGS steps Proposed step size: 0.0000433158 New energy: -10089.8745333338 LBFGS step = 0.000043316 Function value and RMS = -10089.8745333338 0.0000117833 after 7431 LBFGS steps Proposed step size: 0.0000479114 New energy: -10089.8745333366 LBFGS step = 0.000047911 Function value and RMS = -10089.8745333366 0.0000180959 after 7432 LBFGS steps Proposed step size: 0.0000742585 New energy: -10089.8745333273 LBFGS step = 0.000074259 Function value and RMS = -10089.8745333273 0.0000177722 after 7433 LBFGS steps Proposed step size: 0.0000410894 New energy: -10089.8745332994 LBFGS step = 0.000041089 Function value and RMS = -10089.8745332994 0.0000175451 after 7434 LBFGS steps Proposed step size: 0.0000301773 New energy: -10089.8745332863 LBFGS step = 0.000030177 Function value and RMS = -10089.8745332863 0.0000141741 after 7435 LBFGS steps Proposed step size: 0.0000169867 New energy: -10089.8745332770 LBFGS step = 0.000016987 Function value and RMS = -10089.8745332770 0.0000149995 after 7436 LBFGS steps Proposed step size: 0.0000349976 New energy: -10089.8745332584 LBFGS step = 0.000034998 Function value and RMS = -10089.8745332584 0.0000199252 after 7437 LBFGS steps Proposed step size: 0.0000478112 New energy: -10089.8745332649 LBFGS step = 0.000047811 Function value and RMS = -10089.8745332649 0.0000150393 after 7438 LBFGS steps Proposed step size: 0.0000359816 New energy: -10089.8745333143 LBFGS step = 0.000035982 Function value and RMS = -10089.8745333143 0.0000133856 after 7439 LBFGS steps Proposed step size: 0.0000623610 New energy: -10089.8745332919 LBFGS step = 0.000062361 Function value and RMS = -10089.8745332919 0.0000202563 after 7440 LBFGS steps Proposed step size: 0.0000465080 New energy: -10089.8745333115 LBFGS step = 0.000046508 Function value and RMS = -10089.8745333115 0.0000194406 after 7441 LBFGS steps Proposed step size: 0.0000170076 New energy: -10089.8745332165 LBFGS step = 0.000017008 Function value and RMS = -10089.8745332165 0.0000156684 after 7442 LBFGS steps Proposed step size: 0.0000396537 New energy: -10089.8745332928 LBFGS step = 0.000039654 Function value and RMS = -10089.8745332928 0.0000221779 after 7443 LBFGS steps Proposed step size: 0.0000302501 New energy: -10089.8745333543 LBFGS step = 0.000030250 Function value and RMS = -10089.8745333543 0.0000188344 after 7444 LBFGS steps Proposed step size: 0.0000232368 New energy: -10089.8745333180 LBFGS step = 0.000023237 Function value and RMS = -10089.8745333180 0.0000164687 after 7445 LBFGS steps Proposed step size: 0.0000974986 New energy: -10089.8745333785 LBFGS step = 0.000097499 Function value and RMS = -10089.8745333785 0.0000235413 after 7446 LBFGS steps Proposed step size: 0.0000597469 New energy: -10089.8745333832 LBFGS step = 0.000059747 Function value and RMS = -10089.8745333832 0.0000299973 after 7447 LBFGS steps Proposed step size: 0.0000113958 New energy: -10089.8745333077 LBFGS step = 0.000011396 Function value and RMS = -10089.8745333077 0.0000143883 after 7448 LBFGS steps Proposed step size: 0.0000066793 New energy: -10089.8745332463 LBFGS step = 0.000006679 Function value and RMS = -10089.8745332463 0.0000112651 after 7449 LBFGS steps Proposed step size: 0.0000243674 New energy: -10089.8745333059 LBFGS step = 0.000024367 Function value and RMS = -10089.8745333059 0.0000149467 after 7450 LBFGS steps Proposed step size: 0.0000527402 New energy: -10089.8745332770 LBFGS step = 0.000052740 Function value and RMS = -10089.8745332770 0.0000185348 after 7451 LBFGS steps Proposed step size: 0.0001275104 New energy: -10089.8745333198 LBFGS step = 0.000127510 Function value and RMS = -10089.8745333198 0.0000529025 after 7452 LBFGS steps Proposed step size: 0.0000245848 New energy: -10089.8745332891 LBFGS step = 0.000024585 Function value and RMS = -10089.8745332891 0.0000120966 after 7453 LBFGS steps Proposed step size: 0.0000037093 New energy: -10089.8745333077 LBFGS step = 0.000003709 Function value and RMS = -10089.8745333077 0.0000106429 after 7454 LBFGS steps Proposed step size: 0.0000352946 New energy: -10089.8745333301 LBFGS step = 0.000035295 Function value and RMS = -10089.8745333301 0.0000147611 after 7455 LBFGS steps Proposed step size: 0.0000590255 New energy: -10089.8745333441 LBFGS step = 0.000059026 Function value and RMS = -10089.8745333441 0.0000239199 after 7456 LBFGS steps Proposed step size: 0.0000808626 New energy: -10089.8745333143 LBFGS step = 0.000080863 Function value and RMS = -10089.8745333143 0.0000175619 after 7457 LBFGS steps Proposed step size: 0.0000199715 New energy: -10089.8745332966 LBFGS step = 0.000019972 Function value and RMS = -10089.8745332966 0.0000116380 after 7458 LBFGS steps Proposed step size: 0.0000365816 New energy: -10089.8745332826 LBFGS step = 0.000036582 Function value and RMS = -10089.8745332826 0.0000167530 after 7459 LBFGS steps Proposed step size: 0.0000355242 New energy: -10089.8745333385 LBFGS step = 0.000035524 Function value and RMS = -10089.8745333385 0.0000215263 after 7460 LBFGS steps Proposed step size: 0.0000320137 New energy: -10089.8745333832 LBFGS step = 0.000032014 Function value and RMS = -10089.8745333832 0.0000164831 after 7461 LBFGS steps Proposed step size: 0.0000842274 New energy: -10089.8745332723 LBFGS step = 0.000084227 Function value and RMS = -10089.8745332723 0.0000228748 after 7462 LBFGS steps Proposed step size: 0.0000349410 New energy: -10089.8745333618 LBFGS step = 0.000034941 Function value and RMS = -10089.8745333618 0.0000201646 after 7463 LBFGS steps Proposed step size: 0.0000010447 New energy: -10089.8745333487 LBFGS step = 0.000001045 Function value and RMS = -10089.8745333487 0.0000147430 after 7464 LBFGS steps Proposed step size: 0.0000328295 New energy: -10089.8745333180 LBFGS step = 0.000032829 Function value and RMS = -10089.8745333180 0.0000122645 after 7465 LBFGS steps Proposed step size: 0.0000446742 New energy: -10089.8745332891 LBFGS step = 0.000044674 Function value and RMS = -10089.8745332891 0.0000178811 after 7466 LBFGS steps Proposed step size: 0.0000637579 New energy: -10089.8745332900 LBFGS step = 0.000063758 Function value and RMS = -10089.8745332900 0.0000155146 after 7467 LBFGS steps Proposed step size: 0.0001345917 New energy: -10089.8745332975 LBFGS step = 0.000134592 Function value and RMS = -10089.8745332975 0.0000469176 after 7468 LBFGS steps Proposed step size: 0.0000041612 New energy: -10089.8745332910 LBFGS step = 0.000004161 Function value and RMS = -10089.8745332910 0.0000133211 after 7469 LBFGS steps Proposed step size: 0.0000097243 New energy: -10089.8745332444 LBFGS step = 0.000009724 Function value and RMS = -10089.8745332444 0.0000108220 after 7470 LBFGS steps Proposed step size: 0.0000194073 New energy: -10089.8745333012 LBFGS step = 0.000019407 Function value and RMS = -10089.8745333012 0.0000139551 after 7471 LBFGS steps Proposed step size: 0.0000590399 New energy: -10089.8745332835 LBFGS step = 0.000059040 Function value and RMS = -10089.8745332835 0.0000338182 after 7472 LBFGS steps Proposed step size: 0.0000368931 New energy: -10089.8745333171 LBFGS step = 0.000036893 Function value and RMS = -10089.8745333171 0.0000151365 after 7473 LBFGS steps Proposed step size: 0.0000488770 New energy: -10089.8745333022 LBFGS step = 0.000048877 Function value and RMS = -10089.8745333022 0.0000109334 after 7474 LBFGS steps Proposed step size: 0.0000459972 New energy: -10089.8745333469 LBFGS step = 0.000045997 Function value and RMS = -10089.8745333469 0.0000135738 after 7475 LBFGS steps Proposed step size: 0.0000629465 New energy: -10089.8745333394 LBFGS step = 0.000062946 Function value and RMS = -10089.8745333394 0.0000228910 after 7476 LBFGS steps Proposed step size: 0.0000674635 New energy: -10089.8745333357 LBFGS step = 0.000067464 Function value and RMS = -10089.8745333357 0.0000171679 after 7477 LBFGS steps Proposed step size: 0.0000073971 New energy: -10089.8745333375 LBFGS step = 0.000007397 Function value and RMS = -10089.8745333375 0.0000109118 after 7478 LBFGS steps Proposed step size: 0.0000067681 New energy: -10089.8745333673 LBFGS step = 0.000006768 Function value and RMS = -10089.8745333673 0.0000141631 after 7479 LBFGS steps Proposed step size: 0.0000249331 New energy: -10089.8745333636 LBFGS step = 0.000024933 Function value and RMS = -10089.8745333636 0.0000205829 after 7480 LBFGS steps Proposed step size: 0.0000439544 New energy: -10089.8745333347 LBFGS step = 0.000043954 Function value and RMS = -10089.8745333347 0.0000165353 after 7481 LBFGS steps Proposed step size: 0.0001150178 New energy: -10089.8745333403 LBFGS step = 0.000115018 Function value and RMS = -10089.8745333403 0.0000302785 after 7482 LBFGS steps Proposed step size: 0.0000610717 New energy: -10089.8745334027 LBFGS step = 0.000061072 Function value and RMS = -10089.8745334027 0.0000159229 after 7483 LBFGS steps Proposed step size: 0.0000028668 New energy: -10089.8745333366 LBFGS step = 0.000002867 Function value and RMS = -10089.8745333366 0.0000132725 after 7484 LBFGS steps Proposed step size: 0.0000210645 New energy: -10089.8745333683 LBFGS step = 0.000021064 Function value and RMS = -10089.8745333683 0.0000275014 after 7485 LBFGS steps Proposed step size: 0.0000591398 New energy: -10089.8745333981 LBFGS step = 0.000059140 Function value and RMS = -10089.8745333981 0.0000224229 after 7486 LBFGS steps Proposed step size: 0.0000090256 New energy: -10089.8745333273 LBFGS step = 0.000009026 Function value and RMS = -10089.8745333273 0.0000125002 after 7487 LBFGS steps Proposed step size: 0.0000391629 New energy: -10089.8745333189 LBFGS step = 0.000039163 Function value and RMS = -10089.8745333189 0.0000102139 after 7488 LBFGS steps Proposed step size: 0.0000489045 New energy: -10089.8745333357 LBFGS step = 0.000048905 Function value and RMS = -10089.8745333357 0.0000140470 after 7489 LBFGS steps Proposed step size: 0.0000885370 New energy: -10089.8745333180 LBFGS step = 0.000088537 Function value and RMS = -10089.8745333180 0.0000353411 after 7490 LBFGS steps Proposed step size: 0.0000017736 New energy: -10089.8745332696 LBFGS step = 0.000001774 Function value and RMS = -10089.8745332696 0.0000118607 after 7491 LBFGS steps Proposed step size: 0.0000025012 New energy: -10089.8745332882 LBFGS step = 0.000002501 Function value and RMS = -10089.8745332882 0.0000098120 after 7492 LBFGS steps Proposed step size: 0.0000125944 New energy: -10089.8745333469 LBFGS step = 0.000012594 Function value and RMS = -10089.8745333469 0.0000132393 after 7493 LBFGS steps Proposed step size: 0.0000372056 New energy: -10089.8745333422 LBFGS step = 0.000037206 Function value and RMS = -10089.8745333422 0.0000175167 after 7494 LBFGS steps Proposed step size: 0.0000834007 New energy: -10089.8745333627 LBFGS step = 0.000083401 Function value and RMS = -10089.8745333627 0.0000323988 after 7495 LBFGS steps Proposed step size: 0.0000069292 New energy: -10089.8745334158 LBFGS step = 0.000006929 Function value and RMS = -10089.8745334158 0.0000114688 after 7496 LBFGS steps Proposed step size: 0.0000134244 New energy: -10089.8745333860 LBFGS step = 0.000013424 Function value and RMS = -10089.8745333860 0.0000115736 after 7497 LBFGS steps Proposed step size: 0.0000306618 New energy: -10089.8745333767 LBFGS step = 0.000030662 Function value and RMS = -10089.8745333767 0.0000149200 after 7498 LBFGS steps Proposed step size: 0.0000528311 New energy: -10089.8745333413 LBFGS step = 0.000052831 Function value and RMS = -10089.8745333413 0.0000274125 after 7499 LBFGS steps Proposed step size: 0.0000517737 New energy: -10089.8745332705 LBFGS step = 0.000051774 Function value and RMS = -10089.8745332705 0.0000138483 after 7500 LBFGS steps Proposed step size: 0.0000163162 New energy: -10089.8745333236 LBFGS step = 0.000016316 Function value and RMS = -10089.8745333236 0.0000106959 after 7501 LBFGS steps Proposed step size: 0.0000262875 New energy: -10089.8745333701 LBFGS step = 0.000026288 Function value and RMS = -10089.8745333701 0.0000155809 after 7502 LBFGS steps Proposed step size: 0.0000437456 New energy: -10089.8745333301 LBFGS step = 0.000043746 Function value and RMS = -10089.8745333301 0.0000248504 after 7503 LBFGS steps Proposed step size: 0.0000258412 New energy: -10089.8745332882 LBFGS step = 0.000025841 Function value and RMS = -10089.8745332882 0.0000165546 after 7504 LBFGS steps Proposed step size: 0.0000575179 New energy: -10089.8745333236 LBFGS step = 0.000057518 Function value and RMS = -10089.8745333236 0.0000127207 after 7505 LBFGS steps Proposed step size: 0.0000362229 New energy: -10089.8745332854 LBFGS step = 0.000036223 Function value and RMS = -10089.8745332854 0.0000170760 after 7506 LBFGS steps Proposed step size: 0.0000561859 New energy: -10089.8745334139 LBFGS step = 0.000056186 Function value and RMS = -10089.8745334139 0.0000167493 after 7507 LBFGS steps Proposed step size: 0.0000646007 New energy: -10089.8745333888 LBFGS step = 0.000064601 Function value and RMS = -10089.8745333888 0.0000225485 after 7508 LBFGS steps Proposed step size: 0.0000540045 New energy: -10089.8745333003 LBFGS step = 0.000054005 Function value and RMS = -10089.8745333003 0.0000176464 after 7509 LBFGS steps Proposed step size: 0.0000049105 New energy: -10089.8745333599 LBFGS step = 0.000004910 Function value and RMS = -10089.8745333599 0.0000121735 after 7510 LBFGS steps Proposed step size: 0.0000048011 New energy: -10089.8745333841 LBFGS step = 0.000004801 Function value and RMS = -10089.8745333841 0.0000137647 after 7511 LBFGS steps Proposed step size: 0.0000410214 New energy: -10089.8745333571 LBFGS step = 0.000041021 Function value and RMS = -10089.8745333571 0.0000231301 after 7512 LBFGS steps Proposed step size: 0.0000553251 New energy: -10089.8745334027 LBFGS step = 0.000055325 Function value and RMS = -10089.8745334027 0.0000142756 after 7513 LBFGS steps Proposed step size: 0.0000635092 New energy: -10089.8745333748 LBFGS step = 0.000063509 Function value and RMS = -10089.8745333748 0.0000125419 after 7514 LBFGS steps Proposed step size: 0.0000770424 New energy: -10089.8745333478 LBFGS step = 0.000077042 Function value and RMS = -10089.8745333478 0.0000207575 after 7515 LBFGS steps Proposed step size: 0.0000460470 New energy: -10089.8745333171 LBFGS step = 0.000046047 Function value and RMS = -10089.8745333171 0.0000173166 after 7516 LBFGS steps Proposed step size: 0.0000153440 New energy: -10089.8745333645 LBFGS step = 0.000015344 Function value and RMS = -10089.8745333645 0.0000141702 after 7517 LBFGS steps Proposed step size: 0.0000309414 New energy: -10089.8745333441 LBFGS step = 0.000030941 Function value and RMS = -10089.8745333441 0.0000274043 after 7518 LBFGS steps Proposed step size: 0.0000152464 New energy: -10089.8745333301 LBFGS step = 0.000015246 Function value and RMS = -10089.8745333301 0.0000154549 after 7519 LBFGS steps Proposed step size: 0.0000209678 New energy: -10089.8745333208 LBFGS step = 0.000020968 Function value and RMS = -10089.8745333208 0.0000145339 after 7520 LBFGS steps Proposed step size: 0.0000784906 New energy: -10089.8745333860 LBFGS step = 0.000078491 Function value and RMS = -10089.8745333860 0.0000158511 after 7521 LBFGS steps Proposed step size: 0.0000769091 New energy: -10089.8745333739 LBFGS step = 0.000076909 Function value and RMS = -10089.8745333739 0.0000405814 after 7522 LBFGS steps Proposed step size: 0.0000048113 New energy: -10089.8745333543 LBFGS step = 0.000004811 Function value and RMS = -10089.8745333543 0.0000152791 after 7523 LBFGS steps Proposed step size: 0.0000128312 New energy: -10089.8745333543 LBFGS step = 0.000012831 Function value and RMS = -10089.8745333543 0.0000103233 after 7524 LBFGS steps Proposed step size: 0.0000335387 New energy: -10089.8745334046 LBFGS step = 0.000033539 Function value and RMS = -10089.8745334046 0.0000148494 after 7525 LBFGS steps Proposed step size: 0.0000419385 New energy: -10089.8745333506 LBFGS step = 0.000041939 Function value and RMS = -10089.8745333506 0.0000156084 after 7526 LBFGS steps Proposed step size: 0.0001153172 New energy: -10089.8745334269 LBFGS step = 0.000115317 Function value and RMS = -10089.8745334269 0.0000558878 after 7527 LBFGS steps Proposed step size: 0.0000098730 New energy: -10089.8745333552 LBFGS step = 0.000009873 Function value and RMS = -10089.8745333552 0.0000154623 after 7528 LBFGS steps Proposed step size: 0.0000076829 New energy: -10089.8745333971 LBFGS step = 0.000007683 Function value and RMS = -10089.8745333971 0.0000098387 after 7529 LBFGS steps Proposed step size: 0.0000343924 New energy: -10089.8745333776 LBFGS step = 0.000034392 Function value and RMS = -10089.8745333776 0.0000129277 after 7530 LBFGS steps Proposed step size: 0.0000487395 New energy: -10089.8745333049 LBFGS step = 0.000048739 Function value and RMS = -10089.8745333049 0.0000160002 after 7531 LBFGS steps Proposed step size: 0.0001479203 New energy: -10089.8745333934 LBFGS step = 0.000147920 Function value and RMS = -10089.8745333934 0.0000523250 after 7532 LBFGS steps Proposed step size: 0.0000274700 New energy: -10089.8745333804 LBFGS step = 0.000027470 Function value and RMS = -10089.8745333804 0.0000119546 after 7533 LBFGS steps Proposed step size: 0.0000008259 New energy: -10089.8745333860 LBFGS step = 0.000000826 Function value and RMS = -10089.8745333860 0.0000104021 after 7534 LBFGS steps Proposed step size: 0.0000285694 New energy: -10089.8745333515 LBFGS step = 0.000028569 Function value and RMS = -10089.8745333515 0.0000135855 after 7535 LBFGS steps Proposed step size: 0.0000626010 New energy: -10089.8745333627 LBFGS step = 0.000062601 Function value and RMS = -10089.8745333627 0.0000284082 after 7536 LBFGS steps Proposed step size: 0.0000599967 New energy: -10089.8745333757 LBFGS step = 0.000059997 Function value and RMS = -10089.8745333757 0.0000150780 after 7537 LBFGS steps Proposed step size: 0.0000402909 New energy: -10089.8745334307 LBFGS step = 0.000040291 Function value and RMS = -10089.8745334307 0.0000113146 after 7538 LBFGS steps Proposed step size: 0.0000490054 New energy: -10089.8745333795 LBFGS step = 0.000049005 Function value and RMS = -10089.8745333795 0.0000143894 after 7539 LBFGS steps Proposed step size: 0.0000615096 New energy: -10089.8745333171 LBFGS step = 0.000061510 Function value and RMS = -10089.8745333171 0.0000295014 after 7540 LBFGS steps Proposed step size: 0.0000091204 New energy: -10089.8745333571 LBFGS step = 0.000009120 Function value and RMS = -10089.8745333571 0.0000149859 after 7541 LBFGS steps Proposed step size: 0.0000128616 New energy: -10089.8745334102 LBFGS step = 0.000012862 Function value and RMS = -10089.8745334102 0.0000117972 after 7542 LBFGS steps Proposed step size: 0.0000214686 New energy: -10089.8745333534 LBFGS step = 0.000021469 Function value and RMS = -10089.8745333534 0.0000137585 after 7543 LBFGS steps Proposed step size: 0.0000545370 New energy: -10089.8745333869 LBFGS step = 0.000054537 Function value and RMS = -10089.8745333869 0.0000165461 after 7544 LBFGS steps Proposed step size: 0.0001119504 New energy: -10089.8745333971 LBFGS step = 0.000111950 Function value and RMS = -10089.8745333971 0.0000476495 after 7545 LBFGS steps Proposed step size: 0.0000223280 New energy: -10089.8745333878 LBFGS step = 0.000022328 Function value and RMS = -10089.8745333878 0.0000107443 after 7546 LBFGS steps Proposed step size: 0.0000029722 New energy: -10089.8745333720 LBFGS step = 0.000002972 Function value and RMS = -10089.8745333720 0.0000091370 after 7547 LBFGS steps Proposed step size: 0.0000268948 New energy: -10089.8745333934 LBFGS step = 0.000026895 Function value and RMS = -10089.8745333934 0.0000127785 after 7548 LBFGS steps Proposed step size: 0.0000434639 New energy: -10089.8745333403 LBFGS step = 0.000043464 Function value and RMS = -10089.8745333403 0.0000224640 after 7549 LBFGS steps Proposed step size: 0.0000556332 New energy: -10089.8745333683 LBFGS step = 0.000055633 Function value and RMS = -10089.8745333683 0.0000145527 after 7550 LBFGS steps Proposed step size: 0.0000380255 New energy: -10089.8745334446 LBFGS step = 0.000038026 Function value and RMS = -10089.8745334446 0.0000108739 after 7551 LBFGS steps Proposed step size: 0.0000462523 New energy: -10089.8745333934 LBFGS step = 0.000046252 Function value and RMS = -10089.8745333934 0.0000183201 after 7552 LBFGS steps Proposed step size: 0.0000419225 New energy: -10089.8745333878 LBFGS step = 0.000041923 Function value and RMS = -10089.8745333878 0.0000190556 after 7553 LBFGS steps Proposed step size: 0.0000096018 New energy: -10089.8745333673 LBFGS step = 0.000009602 Function value and RMS = -10089.8745333673 0.0000135887 after 7554 LBFGS steps Proposed step size: 0.0000369917 New energy: -10089.8745334186 LBFGS step = 0.000036992 Function value and RMS = -10089.8745334186 0.0000150109 after 7555 LBFGS steps Proposed step size: 0.0000328643 New energy: -10089.8745334018 LBFGS step = 0.000032864 Function value and RMS = -10089.8745334018 0.0000180021 after 7556 LBFGS steps Proposed step size: 0.0000219010 New energy: -10089.8745334465 LBFGS step = 0.000021901 Function value and RMS = -10089.8745334465 0.0000153397 after 7557 LBFGS steps Proposed step size: 0.0000938922 New energy: -10089.8745333934 LBFGS step = 0.000093892 Function value and RMS = -10089.8745333934 0.0000316334 after 7558 LBFGS steps Proposed step size: 0.0000202262 New energy: -10089.8745333580 LBFGS step = 0.000020226 Function value and RMS = -10089.8745333580 0.0000171197 after 7559 LBFGS steps Proposed step size: 0.0000106767 New energy: -10089.8745333208 LBFGS step = 0.000010677 Function value and RMS = -10089.8745333208 0.0000122996 after 7560 LBFGS steps Proposed step size: 0.0000056285 New energy: -10089.8745333822 LBFGS step = 0.000005628 Function value and RMS = -10089.8745333822 0.0000100394 after 7561 LBFGS steps Proposed step size: 0.0000497504 New energy: -10089.8745333562 LBFGS step = 0.000049750 Function value and RMS = -10089.8745333562 0.0000189159 after 7562 LBFGS steps Proposed step size: 0.0000724096 New energy: -10089.8745334074 LBFGS step = 0.000072410 Function value and RMS = -10089.8745334074 0.0000163445 after 7563 LBFGS steps Proposed step size: 0.0000663048 New energy: -10089.8745333971 LBFGS step = 0.000066305 Function value and RMS = -10089.8745333971 0.0000141937 after 7564 LBFGS steps Proposed step size: 0.0000959927 New energy: -10089.8745334120 LBFGS step = 0.000095993 Function value and RMS = -10089.8745334120 0.0000190268 after 7565 LBFGS steps Proposed step size: 0.0000032318 New energy: -10089.8745334186 LBFGS step = 0.000003232 Function value and RMS = -10089.8745334186 0.0000148378 after 7566 LBFGS steps Proposed step size: 0.0000098896 New energy: -10089.8745334409 LBFGS step = 0.000009890 Function value and RMS = -10089.8745334409 0.0000143741 after 7567 LBFGS steps Proposed step size: 0.0000287121 New energy: -10089.8745333850 LBFGS step = 0.000028712 Function value and RMS = -10089.8745333850 0.0000239138 after 7568 LBFGS steps Proposed step size: 0.0000440080 New energy: -10089.8745334521 LBFGS step = 0.000044008 Function value and RMS = -10089.8745334521 0.0000145338 after 7569 LBFGS steps Proposed step size: 0.0000428228 New energy: -10089.8745333776 LBFGS step = 0.000042823 Function value and RMS = -10089.8745333776 0.0000120867 after 7570 LBFGS steps Proposed step size: 0.0000836460 New energy: -10089.8745333832 LBFGS step = 0.000083646 Function value and RMS = -10089.8745333832 0.0000149777 after 7571 LBFGS steps Proposed step size: 0.0000423388 New energy: -10089.8745334502 LBFGS step = 0.000042339 Function value and RMS = -10089.8745334502 0.0000201292 after 7572 LBFGS steps Proposed step size: 0.0000078888 New energy: -10089.8745334009 LBFGS step = 0.000007889 Function value and RMS = -10089.8745334009 0.0000138150 after 7573 LBFGS steps Proposed step size: 0.0000083301 New energy: -10089.8745333888 LBFGS step = 0.000008330 Function value and RMS = -10089.8745333888 0.0000141881 after 7574 LBFGS steps Proposed step size: 0.0000150941 New energy: -10089.8745334521 LBFGS step = 0.000015094 Function value and RMS = -10089.8745334521 0.0000155694 after 7575 LBFGS steps Proposed step size: 0.0000270123 New energy: -10089.8745333841 LBFGS step = 0.000027012 Function value and RMS = -10089.8745333841 0.0000142402 after 7576 LBFGS steps Proposed step size: 0.0000904760 New energy: -10089.8745333850 LBFGS step = 0.000090476 Function value and RMS = -10089.8745333850 0.0000306455 after 7577 LBFGS steps Proposed step size: 0.0000257864 New energy: -10089.8745333254 LBFGS step = 0.000025786 Function value and RMS = -10089.8745333254 0.0000123290 after 7578 LBFGS steps Proposed step size: 0.0000011452 New energy: -10089.8745333627 LBFGS step = 0.000001145 Function value and RMS = -10089.8745333627 0.0000109431 after 7579 LBFGS steps Proposed step size: 0.0000305323 New energy: -10089.8745334335 LBFGS step = 0.000030532 Function value and RMS = -10089.8745334335 0.0000167612 after 7580 LBFGS steps Proposed step size: 0.0000533793 New energy: -10089.8745334074 LBFGS step = 0.000053379 Function value and RMS = -10089.8745334074 0.0000358664 after 7581 LBFGS steps Proposed step size: 0.0000039553 New energy: -10089.8745334204 LBFGS step = 0.000003955 Function value and RMS = -10089.8745334204 0.0000130831 after 7582 LBFGS steps Proposed step size: 0.0000135975 New energy: -10089.8745334595 LBFGS step = 0.000013597 Function value and RMS = -10089.8745334595 0.0000091353 after 7583 LBFGS steps Proposed step size: 0.0000392803 New energy: -10089.8745334130 LBFGS step = 0.000039280 Function value and RMS = -10089.8745334130 0.0000135826 after 7584 LBFGS steps Proposed step size: 0.0000480785 New energy: -10089.8745334120 LBFGS step = 0.000048078 Function value and RMS = -10089.8745334120 0.0000147302 after 7585 LBFGS steps Proposed step size: 0.0000716102 New energy: -10089.8745334102 LBFGS step = 0.000071610 Function value and RMS = -10089.8745334102 0.0000388880 after 7586 LBFGS steps Proposed step size: 0.0000582037 New energy: -10089.8745333394 LBFGS step = 0.000058204 Function value and RMS = -10089.8745333394 0.0000116268 after 7587 LBFGS steps Proposed step size: 0.0000031458 New energy: -10089.8745333860 LBFGS step = 0.000003146 Function value and RMS = -10089.8745333860 0.0000087829 after 7588 LBFGS steps Proposed step size: 0.0000058337 New energy: -10089.8745334074 LBFGS step = 0.000005834 Function value and RMS = -10089.8745334074 0.0000115736 after 7589 LBFGS steps Proposed step size: 0.0000483165 New energy: -10089.8745334577 LBFGS step = 0.000048316 Function value and RMS = -10089.8745334577 0.0000277995 after 7590 LBFGS steps Proposed step size: 0.0000168579 New energy: -10089.8745334055 LBFGS step = 0.000016858 Function value and RMS = -10089.8745334055 0.0000134530 after 7591 LBFGS steps Proposed step size: 0.0000381925 New energy: -10089.8745333962 LBFGS step = 0.000038193 Function value and RMS = -10089.8745333962 0.0000095704 after 7592 LBFGS steps Proposed step size: 0.0000342873 New energy: -10089.8745334540 LBFGS step = 0.000034287 Function value and RMS = -10089.8745334540 0.0000110715 after 7593 LBFGS steps Proposed step size: 0.0000527770 New energy: -10089.8745334633 LBFGS step = 0.000052777 Function value and RMS = -10089.8745334633 0.0000183043 after 7594 LBFGS steps Proposed step size: 0.0000584504 New energy: -10089.8745334437 LBFGS step = 0.000058450 Function value and RMS = -10089.8745334437 0.0000149828 after 7595 LBFGS steps Proposed step size: 0.0000100838 New energy: -10089.8745334288 LBFGS step = 0.000010084 Function value and RMS = -10089.8745334288 0.0000094194 after 7596 LBFGS steps Proposed step size: 0.0000161742 New energy: -10089.8745334707 LBFGS step = 0.000016174 Function value and RMS = -10089.8745334707 0.0000115616 after 7597 LBFGS steps Proposed step size: 0.0000110033 New energy: -10089.8745333590 LBFGS step = 0.000011003 Function value and RMS = -10089.8745333590 0.0000157687 after 7598 LBFGS steps Proposed step size: 0.0000261695 New energy: -10089.8745334120 LBFGS step = 0.000026169 Function value and RMS = -10089.8745334120 0.0000124400 after 7599 LBFGS steps Proposed step size: 0.0000618503 New energy: -10089.8745334195 LBFGS step = 0.000061850 Function value and RMS = -10089.8745334195 0.0000225515 after 7600 LBFGS steps Proposed step size: 0.0000346785 New energy: -10089.8745333655 LBFGS step = 0.000034679 Function value and RMS = -10089.8745333655 0.0000110045 after 7601 LBFGS steps Proposed step size: 0.0000036830 New energy: -10089.8745334139 LBFGS step = 0.000003683 Function value and RMS = -10089.8745334139 0.0000099891 after 7602 LBFGS steps Proposed step size: 0.0000189866 New energy: -10089.8745333888 LBFGS step = 0.000018987 Function value and RMS = -10089.8745333888 0.0000190822 after 7603 LBFGS steps Proposed step size: 0.0000260951 New energy: -10089.8745334400 LBFGS step = 0.000026095 Function value and RMS = -10089.8745334400 0.0000178436 after 7604 LBFGS steps Proposed step size: 0.0000029744 New energy: -10089.8745334409 LBFGS step = 0.000002974 Function value and RMS = -10089.8745334409 0.0000094536 after 7605 LBFGS steps Proposed step size: 0.0000094098 New energy: -10089.8745334353 LBFGS step = 0.000009410 Function value and RMS = -10089.8745334353 0.0000080263 after 7606 LBFGS steps Proposed step size: 0.0000235300 New energy: -10089.8745333655 LBFGS step = 0.000023530 Function value and RMS = -10089.8745333655 0.0000107105 after 7607 LBFGS steps Proposed step size: 0.0000410805 New energy: -10089.8745333580 LBFGS step = 0.000041081 Function value and RMS = -10089.8745333580 0.0000184320 after 7608 LBFGS steps Proposed step size: 0.0000565572 New energy: -10089.8745334623 LBFGS step = 0.000056557 Function value and RMS = -10089.8745334623 0.0000110936 after 7609 LBFGS steps Proposed step size: 0.0000109578 New energy: -10089.8745334037 LBFGS step = 0.000010958 Function value and RMS = -10089.8745334037 0.0000079893 after 7610 LBFGS steps Proposed step size: 0.0000205409 New energy: -10089.8745333897 LBFGS step = 0.000020541 Function value and RMS = -10089.8745333897 0.0000139203 after 7611 LBFGS steps Proposed step size: 0.0000220685 New energy: -10089.8745333822 LBFGS step = 0.000022068 Function value and RMS = -10089.8745333822 0.0000180674 after 7612 LBFGS steps Proposed step size: 0.0000052347 New energy: -10089.8745333673 LBFGS step = 0.000005235 Function value and RMS = -10089.8745333673 0.0000111126 after 7613 LBFGS steps Proposed step size: 0.0000276272 New energy: -10089.8745334260 LBFGS step = 0.000027627 Function value and RMS = -10089.8745334260 0.0000097776 after 7614 LBFGS steps Proposed step size: 0.0000202535 New energy: -10089.8745334512 LBFGS step = 0.000020253 Function value and RMS = -10089.8745334512 0.0000108340 after 7615 LBFGS steps Proposed step size: 0.0000663884 New energy: -10089.8745333971 LBFGS step = 0.000066388 Function value and RMS = -10089.8745333971 0.0000289048 after 7616 LBFGS steps Proposed step size: 0.0000430314 New energy: -10089.8745333878 LBFGS step = 0.000043031 Function value and RMS = -10089.8745333878 0.0000094600 after 7617 LBFGS steps Proposed step size: 0.0000011932 New energy: -10089.8745333999 LBFGS step = 0.000001193 Function value and RMS = -10089.8745333999 0.0000076917 after 7618 LBFGS steps Proposed step size: 0.0000122529 New energy: -10089.8745334707 LBFGS step = 0.000012253 Function value and RMS = -10089.8745334707 0.0000111738 after 7619 LBFGS steps Proposed step size: 0.0000383940 New energy: -10089.8745333925 LBFGS step = 0.000038394 Function value and RMS = -10089.8745333925 0.0000258037 after 7620 LBFGS steps Proposed step size: 0.0000042357 New energy: -10089.8745334344 LBFGS step = 0.000004236 Function value and RMS = -10089.8745334344 0.0000111920 after 7621 LBFGS steps Proposed step size: 0.0000204893 New energy: -10089.8745334251 LBFGS step = 0.000020489 Function value and RMS = -10089.8745334251 0.0000079688 after 7622 LBFGS steps Proposed step size: 0.0000284161 New energy: -10089.8745333944 LBFGS step = 0.000028416 Function value and RMS = -10089.8745333944 0.0000103674 after 7623 LBFGS steps Proposed step size: 0.0000395278 New energy: -10089.8745334288 LBFGS step = 0.000039528 Function value and RMS = -10089.8745334288 0.0000114135 after 7624 LBFGS steps Proposed step size: 0.0000827013 New energy: -10089.8745334651 LBFGS step = 0.000082701 Function value and RMS = -10089.8745334651 0.0000553405 after 7625 LBFGS steps Proposed step size: 0.0000078821 New energy: -10089.8745334158 LBFGS step = 0.000007882 Function value and RMS = -10089.8745334158 0.0000104110 after 7626 LBFGS steps Proposed step size: 0.0000032038 New energy: -10089.8745334717 LBFGS step = 0.000003204 Function value and RMS = -10089.8745334717 0.0000073676 after 7627 LBFGS steps Proposed step size: 0.0000122425 New energy: -10089.8745334549 LBFGS step = 0.000012242 Function value and RMS = -10089.8745334549 0.0000094605 after 7628 LBFGS steps Proposed step size: 0.0000308746 New energy: -10089.8745334335 LBFGS step = 0.000030875 Function value and RMS = -10089.8745334335 0.0000152343 after 7629 LBFGS steps Proposed step size: 0.0000493508 New energy: -10089.8745334307 LBFGS step = 0.000049351 Function value and RMS = -10089.8745334307 0.0000115490 after 7630 LBFGS steps Proposed step size: 0.0000200347 New energy: -10089.8745334055 LBFGS step = 0.000020035 Function value and RMS = -10089.8745334055 0.0000090950 after 7631 LBFGS steps Proposed step size: 0.0000351037 New energy: -10089.8745334018 LBFGS step = 0.000035104 Function value and RMS = -10089.8745334018 0.0000134684 after 7632 LBFGS steps Proposed step size: 0.0000238876 New energy: -10089.8745334065 LBFGS step = 0.000023888 Function value and RMS = -10089.8745334065 0.0000154937 after 7633 LBFGS steps Proposed step size: 0.0000131617 New energy: -10089.8745334148 LBFGS step = 0.000013162 Function value and RMS = -10089.8745334148 0.0000116622 after 7634 LBFGS steps Proposed step size: 0.0000432598 New energy: -10089.8745334446 LBFGS step = 0.000043260 Function value and RMS = -10089.8745334446 0.0000155925 after 7635 LBFGS steps Proposed step size: 0.0000183126 New energy: -10089.8745334903 LBFGS step = 0.000018313 Function value and RMS = -10089.8745334903 0.0000159331 after 7636 LBFGS steps Proposed step size: 0.0000055625 New energy: -10089.8745334549 LBFGS step = 0.000005562 Function value and RMS = -10089.8745334549 0.0000120416 after 7637 LBFGS steps Proposed step size: 0.0000498990 New energy: -10089.8745333422 LBFGS step = 0.000049899 Function value and RMS = -10089.8745333422 0.0000123248 after 7638 LBFGS steps Proposed step size: 0.0000286531 New energy: -10089.8745334363 LBFGS step = 0.000028653 Function value and RMS = -10089.8745334363 0.0000181784 after 7639 LBFGS steps Proposed step size: 0.0000106555 New energy: -10089.8745334782 LBFGS step = 0.000010655 Function value and RMS = -10089.8745334782 0.0000122547 after 7640 LBFGS steps Proposed step size: 0.0000404033 New energy: -10089.8745334530 LBFGS step = 0.000040403 Function value and RMS = -10089.8745334530 0.0000091497 after 7641 LBFGS steps Proposed step size: 0.0000176668 New energy: -10089.8745334353 LBFGS step = 0.000017667 Function value and RMS = -10089.8745334353 0.0000100187 after 7642 LBFGS steps Proposed step size: 0.0000791140 New energy: -10089.8745334111 LBFGS step = 0.000079114 Function value and RMS = -10089.8745334111 0.0000328315 after 7643 LBFGS steps Proposed step size: 0.0000074136 New energy: -10089.8745334949 LBFGS step = 0.000007414 Function value and RMS = -10089.8745334949 0.0000087676 after 7644 LBFGS steps Proposed step size: 0.0000030671 New energy: -10089.8745334344 LBFGS step = 0.000003067 Function value and RMS = -10089.8745334344 0.0000081654 after 7645 LBFGS steps Proposed step size: 0.0000176389 New energy: -10089.8745334866 LBFGS step = 0.000017639 Function value and RMS = -10089.8745334866 0.0000108502 after 7646 LBFGS steps Proposed step size: 0.0000460983 New energy: -10089.8745334595 LBFGS step = 0.000046098 Function value and RMS = -10089.8745334595 0.0000350115 after 7647 LBFGS steps Proposed step size: 0.0000100343 New energy: -10089.8745334763 LBFGS step = 0.000010034 Function value and RMS = -10089.8745334763 0.0000108568 after 7648 LBFGS steps Proposed step size: 0.0000166456 New energy: -10089.8745334176 LBFGS step = 0.000016646 Function value and RMS = -10089.8745334176 0.0000076815 after 7649 LBFGS steps Proposed step size: 0.0000332183 New energy: -10089.8745333934 LBFGS step = 0.000033218 Function value and RMS = -10089.8745333934 0.0000099887 after 7650 LBFGS steps Proposed step size: 0.0000358011 New energy: -10089.8745334530 LBFGS step = 0.000035801 Function value and RMS = -10089.8745334530 0.0000121073 after 7651 LBFGS steps Proposed step size: 0.0000792065 New energy: -10089.8745334316 LBFGS step = 0.000079206 Function value and RMS = -10089.8745334316 0.0000357470 after 7652 LBFGS steps Proposed step size: 0.0000170256 New energy: -10089.8745334866 LBFGS step = 0.000017026 Function value and RMS = -10089.8745334866 0.0000091806 after 7653 LBFGS steps Proposed step size: 0.0000077703 New energy: -10089.8745334055 LBFGS step = 0.000007770 Function value and RMS = -10089.8745334055 0.0000079211 after 7654 LBFGS steps Proposed step size: 0.0000061831 New energy: -10089.8745333869 LBFGS step = 0.000006183 Function value and RMS = -10089.8745333869 0.0000106292 after 7655 LBFGS steps Proposed step size: 0.0000336447 New energy: -10089.8745335005 LBFGS step = 0.000033645 Function value and RMS = -10089.8745335005 0.0000199847 after 7656 LBFGS steps Proposed step size: 0.0000364752 New energy: -10089.8745334614 LBFGS step = 0.000036475 Function value and RMS = -10089.8745334614 0.0000107361 after 7657 LBFGS steps Proposed step size: 0.0000317188 New energy: -10089.8745334856 LBFGS step = 0.000031719 Function value and RMS = -10089.8745334856 0.0000083939 after 7658 LBFGS steps Proposed step size: 0.0000399855 New energy: -10089.8745334279 LBFGS step = 0.000039986 Function value and RMS = -10089.8745334279 0.0000127806 after 7659 LBFGS steps Proposed step size: 0.0000335143 New energy: -10089.8745335210 LBFGS step = 0.000033514 Function value and RMS = -10089.8745335210 0.0000154098 after 7660 LBFGS steps Proposed step size: 0.0000121265 New energy: -10089.8745334866 LBFGS step = 0.000012126 Function value and RMS = -10089.8745334866 0.0000112788 after 7661 LBFGS steps Proposed step size: 0.0000180050 New energy: -10089.8745333273 LBFGS step = 0.000018005 Function value and RMS = -10089.8745333273 0.0000138310 after 7662 LBFGS steps Proposed step size: 0.0000088206 New energy: -10089.8745333999 LBFGS step = 0.000008821 Function value and RMS = -10089.8745333999 0.0000145021 after 7663 LBFGS steps Proposed step size: 0.0000054601 New energy: -10089.8745334111 LBFGS step = 0.000005460 Function value and RMS = -10089.8745334111 0.0000104418 after 7664 LBFGS steps Proposed step size: 0.0000389236 New energy: -10089.8745334530 LBFGS step = 0.000038924 Function value and RMS = -10089.8745334530 0.0000089944 after 7665 LBFGS steps Proposed step size: 0.0000237506 New energy: -10089.8745334456 LBFGS step = 0.000023751 Function value and RMS = -10089.8745334456 0.0000126140 after 7666 LBFGS steps Proposed step size: 0.0000314419 New energy: -10089.8745334642 LBFGS step = 0.000031442 Function value and RMS = -10089.8745334642 0.0000112465 after 7667 LBFGS steps Proposed step size: 0.0000574227 New energy: -10089.8745333795 LBFGS step = 0.000057423 Function value and RMS = -10089.8745333795 0.0000346133 after 7668 LBFGS steps Proposed step size: 0.0000037458 New energy: -10089.8745334372 LBFGS step = 0.000003746 Function value and RMS = -10089.8745334372 0.0000091884 after 7669 LBFGS steps Proposed step size: 0.0000072602 New energy: -10089.8745334409 LBFGS step = 0.000007260 Function value and RMS = -10089.8745334409 0.0000071279 after 7670 LBFGS steps Proposed step size: 0.0000052504 New energy: -10089.8745333636 LBFGS step = 0.000005250 Function value and RMS = -10089.8745333636 0.0000092197 after 7671 LBFGS steps Proposed step size: 0.0000277478 New energy: -10089.8745334698 LBFGS step = 0.000027748 Function value and RMS = -10089.8745334698 0.0000149709 after 7672 LBFGS steps Proposed step size: 0.0000446835 New energy: -10089.8745334605 LBFGS step = 0.000044683 Function value and RMS = -10089.8745334605 0.0000109612 after 7673 LBFGS steps Proposed step size: 0.0000269219 New energy: -10089.8745334782 LBFGS step = 0.000026922 Function value and RMS = -10089.8745334782 0.0000085064 after 7674 LBFGS steps Proposed step size: 0.0000427912 New energy: -10089.8745334297 LBFGS step = 0.000042791 Function value and RMS = -10089.8745334297 0.0000123648 after 7675 LBFGS steps Proposed step size: 0.0000147787 New energy: -10089.8745335042 LBFGS step = 0.000014779 Function value and RMS = -10089.8745335042 0.0000134828 after 7676 LBFGS steps Proposed step size: 0.0000043665 New energy: -10089.8745334549 LBFGS step = 0.000004366 Function value and RMS = -10089.8745334549 0.0000107624 after 7677 LBFGS steps Proposed step size: 0.0000239820 New energy: -10089.8745334586 LBFGS step = 0.000023982 Function value and RMS = -10089.8745334586 0.0000157082 after 7678 LBFGS steps Proposed step size: 0.0000168891 New energy: -10089.8745334940 LBFGS step = 0.000016889 Function value and RMS = -10089.8745334940 0.0000131039 after 7679 LBFGS steps Proposed step size: 0.0000118045 New energy: -10089.8745334065 LBFGS step = 0.000011805 Function value and RMS = -10089.8745334065 0.0000105443 after 7680 LBFGS steps Proposed step size: 0.0000646314 New energy: -10089.8745334605 LBFGS step = 0.000064631 Function value and RMS = -10089.8745334605 0.0000135918 after 7681 LBFGS steps Proposed step size: 0.0000236675 New energy: -10089.8745334633 LBFGS step = 0.000023667 Function value and RMS = -10089.8745334633 0.0000179805 after 7682 LBFGS steps Proposed step size: 0.0000006897 New energy: -10089.8745333971 LBFGS step = 0.000000690 Function value and RMS = -10089.8745333971 0.0000114067 after 7683 LBFGS steps Proposed step size: 0.0000090786 New energy: -10089.8745335033 LBFGS step = 0.000009079 Function value and RMS = -10089.8745335033 0.0000090154 after 7684 LBFGS steps Proposed step size: 0.0000128671 New energy: -10089.8745334707 LBFGS step = 0.000012867 Function value and RMS = -10089.8745334707 0.0000103081 after 7685 LBFGS steps Proposed step size: 0.0000568618 New energy: -10089.8745334400 LBFGS step = 0.000056862 Function value and RMS = -10089.8745334400 0.0000256685 after 7686 LBFGS steps Proposed step size: 0.0000379681 New energy: -10089.8745335042 LBFGS step = 0.000037968 Function value and RMS = -10089.8745335042 0.0000107980 after 7687 LBFGS steps Proposed step size: 0.0000020267 New energy: -10089.8745334502 LBFGS step = 0.000002027 Function value and RMS = -10089.8745334502 0.0000082920 after 7688 LBFGS steps Proposed step size: 0.0000188082 New energy: -10089.8745334288 LBFGS step = 0.000018808 Function value and RMS = -10089.8745334288 0.0000122052 after 7689 LBFGS steps Proposed step size: 0.0000380078 New energy: -10089.8745335108 LBFGS step = 0.000038008 Function value and RMS = -10089.8745335108 0.0000221939 after 7690 LBFGS steps Proposed step size: 0.0000112072 New energy: -10089.8745334679 LBFGS step = 0.000011207 Function value and RMS = -10089.8745334679 0.0000117948 after 7691 LBFGS steps Proposed step size: 0.0000262120 New energy: -10089.8745334456 LBFGS step = 0.000026212 Function value and RMS = -10089.8745334456 0.0000087666 after 7692 LBFGS steps Proposed step size: 0.0000191964 New energy: -10089.8745334502 LBFGS step = 0.000019196 Function value and RMS = -10089.8745334502 0.0000098743 after 7693 LBFGS steps Proposed step size: 0.0000463265 New energy: -10089.8745334297 LBFGS step = 0.000046327 Function value and RMS = -10089.8745334297 0.0000154303 after 7694 LBFGS steps Proposed step size: 0.0000643031 New energy: -10089.8745334204 LBFGS step = 0.000064303 Function value and RMS = -10089.8745334204 0.0000247963 after 7695 LBFGS steps Proposed step size: 0.0000208952 New energy: -10089.8745334214 LBFGS step = 0.000020895 Function value and RMS = -10089.8745334214 0.0000077707 after 7696 LBFGS steps Proposed step size: 0.0000046469 New energy: -10089.8745334968 LBFGS step = 0.000004647 Function value and RMS = -10089.8745334968 0.0000072259 after 7697 LBFGS steps Proposed step size: 0.0000081639 New energy: -10089.8745334391 LBFGS step = 0.000008164 Function value and RMS = -10089.8745334391 0.0000098958 after 7698 LBFGS steps Proposed step size: 0.0000284182 New energy: -10089.8745333944 LBFGS step = 0.000028418 Function value and RMS = -10089.8745333944 0.0000160700 after 7699 LBFGS steps Proposed step size: 0.0000531985 New energy: -10089.8745335080 LBFGS step = 0.000053198 Function value and RMS = -10089.8745335080 0.0000129728 after 7700 LBFGS steps Proposed step size: 0.0000232655 New energy: -10089.8745334456 LBFGS step = 0.000023265 Function value and RMS = -10089.8745334456 0.0000084140 after 7701 LBFGS steps Proposed step size: 0.0000373879 New energy: -10089.8745334456 LBFGS step = 0.000037388 Function value and RMS = -10089.8745334456 0.0000113047 after 7702 LBFGS steps Proposed step size: 0.0000224829 New energy: -10089.8745334242 LBFGS step = 0.000022483 Function value and RMS = -10089.8745334242 0.0000139249 after 7703 LBFGS steps Proposed step size: 0.0000216329 New energy: -10089.8745334623 LBFGS step = 0.000021633 Function value and RMS = -10089.8745334623 0.0000114587 after 7704 LBFGS steps Proposed step size: 0.0000346409 New energy: -10089.8745334204 LBFGS step = 0.000034641 Function value and RMS = -10089.8745334204 0.0000274430 after 7705 LBFGS steps Proposed step size: 0.0000075600 New energy: -10089.8745334521 LBFGS step = 0.000007560 Function value and RMS = -10089.8745334521 0.0000098754 after 7706 LBFGS steps Proposed step size: 0.0000022981 New energy: -10089.8745334446 LBFGS step = 0.000002298 Function value and RMS = -10089.8745334446 0.0000085388 after 7707 LBFGS steps Proposed step size: 0.0000233076 New energy: -10089.8745334530 LBFGS step = 0.000023308 Function value and RMS = -10089.8745334530 0.0000102565 after 7708 LBFGS steps Proposed step size: 0.0000329487 New energy: -10089.8745334381 LBFGS step = 0.000032949 Function value and RMS = -10089.8745334381 0.0000155286 after 7709 LBFGS steps Proposed step size: 0.0000468093 New energy: -10089.8745334931 LBFGS step = 0.000046809 Function value and RMS = -10089.8745334931 0.0000104616 after 7710 LBFGS steps Proposed step size: 0.0000259967 New energy: -10089.8745334875 LBFGS step = 0.000025997 Function value and RMS = -10089.8745334875 0.0000093193 after 7711 LBFGS steps Proposed step size: 0.0000394515 New energy: -10089.8745334772 LBFGS step = 0.000039451 Function value and RMS = -10089.8745334772 0.0000178830 after 7712 LBFGS steps Proposed step size: 0.0000020714 New energy: -10089.8745334586 LBFGS step = 0.000002071 Function value and RMS = -10089.8745334586 0.0000104566 after 7713 LBFGS steps Proposed step size: 0.0000012337 New energy: -10089.8745334269 LBFGS step = 0.000001234 Function value and RMS = -10089.8745334269 0.0000093689 after 7714 LBFGS steps Proposed step size: 0.0000170796 New energy: -10089.8745335117 LBFGS step = 0.000017080 Function value and RMS = -10089.8745335117 0.0000109539 after 7715 LBFGS steps Proposed step size: 0.0000295551 New energy: -10089.8745334595 LBFGS step = 0.000029555 Function value and RMS = -10089.8745334595 0.0000185476 after 7716 LBFGS steps Proposed step size: 0.0000190147 New energy: -10089.8745334409 LBFGS step = 0.000019015 Function value and RMS = -10089.8745334409 0.0000104016 after 7717 LBFGS steps Proposed step size: 0.0000312032 New energy: -10089.8745334717 LBFGS step = 0.000031203 Function value and RMS = -10089.8745334717 0.0000084122 after 7718 LBFGS steps Proposed step size: 0.0000203358 New energy: -10089.8745334819 LBFGS step = 0.000020336 Function value and RMS = -10089.8745334819 0.0000099274 after 7719 LBFGS steps Proposed step size: 0.0000337908 New energy: -10089.8745334316 LBFGS step = 0.000033791 Function value and RMS = -10089.8745334316 0.0000186022 after 7720 LBFGS steps Proposed step size: 0.0000167957 New energy: -10089.8745334717 LBFGS step = 0.000016796 Function value and RMS = -10089.8745334717 0.0000088214 after 7721 LBFGS steps Proposed step size: 0.0000012300 New energy: -10089.8745335061 LBFGS step = 0.000001230 Function value and RMS = -10089.8745335061 0.0000073287 after 7722 LBFGS steps Proposed step size: 0.0000070804 New energy: -10089.8745334214 LBFGS step = 0.000007080 Function value and RMS = -10089.8745334214 0.0000104792 after 7723 LBFGS steps Proposed step size: 0.0000223268 New energy: -10089.8745334344 LBFGS step = 0.000022327 Function value and RMS = -10089.8745334344 0.0000162698 after 7724 LBFGS steps Proposed step size: 0.0000134272 New energy: -10089.8745334158 LBFGS step = 0.000013427 Function value and RMS = -10089.8745334158 0.0000096754 after 7725 LBFGS steps Proposed step size: 0.0000340844 New energy: -10089.8745335173 LBFGS step = 0.000034084 Function value and RMS = -10089.8745335173 0.0000080950 after 7726 LBFGS steps Proposed step size: 0.0000161370 New energy: -10089.8745334521 LBFGS step = 0.000016137 Function value and RMS = -10089.8745334521 0.0000091355 after 7727 LBFGS steps Proposed step size: 0.0000458116 New energy: -10089.8745335210 LBFGS step = 0.000045812 Function value and RMS = -10089.8745335210 0.0000239194 after 7728 LBFGS steps Proposed step size: 0.0000014590 New energy: -10089.8745334726 LBFGS step = 0.000001459 Function value and RMS = -10089.8745334726 0.0000082646 after 7729 LBFGS steps Proposed step size: 0.0000039737 New energy: -10089.8745334707 LBFGS step = 0.000003974 Function value and RMS = -10089.8745334707 0.0000076222 after 7730 LBFGS steps Proposed step size: 0.0000077000 New energy: -10089.8745333888 LBFGS step = 0.000007700 Function value and RMS = -10089.8745333888 0.0000094664 after 7731 LBFGS steps Proposed step size: 0.0000341969 New energy: -10089.8745334111 LBFGS step = 0.000034197 Function value and RMS = -10089.8745334111 0.0000202974 after 7732 LBFGS steps Proposed step size: 0.0000190094 New energy: -10089.8745334689 LBFGS step = 0.000019009 Function value and RMS = -10089.8745334689 0.0000094043 after 7733 LBFGS steps Proposed step size: 0.0000231936 New energy: -10089.8745334214 LBFGS step = 0.000023194 Function value and RMS = -10089.8745334214 0.0000071667 after 7734 LBFGS steps Proposed step size: 0.0000238054 New energy: -10089.8745334344 LBFGS step = 0.000023805 Function value and RMS = -10089.8745334344 0.0000094825 after 7735 LBFGS steps Proposed step size: 0.0000312805 New energy: -10089.8745335042 LBFGS step = 0.000031281 Function value and RMS = -10089.8745335042 0.0000157015 after 7736 LBFGS steps Proposed step size: 0.0000218761 New energy: -10089.8745334884 LBFGS step = 0.000021876 Function value and RMS = -10089.8745334884 0.0000094698 after 7737 LBFGS steps Proposed step size: 0.0000068725 New energy: -10089.8745334260 LBFGS step = 0.000006872 Function value and RMS = -10089.8745334260 0.0000075369 after 7738 LBFGS steps Proposed step size: 0.0000111169 New energy: -10089.8745334717 LBFGS step = 0.000011117 Function value and RMS = -10089.8745334717 0.0000123294 after 7739 LBFGS steps Proposed step size: 0.0000170468 New energy: -10089.8745334595 LBFGS step = 0.000017047 Function value and RMS = -10089.8745334595 0.0000119413 after 7740 LBFGS steps Proposed step size: 0.0000166305 New energy: -10089.8745334931 LBFGS step = 0.000016630 Function value and RMS = -10089.8745334931 0.0000090547 after 7741 LBFGS steps Proposed step size: 0.0000472496 New energy: -10089.8745334977 LBFGS step = 0.000047250 Function value and RMS = -10089.8745334977 0.0000128877 after 7742 LBFGS steps Proposed step size: 0.0000262570 New energy: -10089.8745335164 LBFGS step = 0.000026257 Function value and RMS = -10089.8745335164 0.0000136918 after 7743 LBFGS steps Proposed step size: 0.0000046638 New energy: -10089.8745335005 LBFGS step = 0.000004664 Function value and RMS = -10089.8745335005 0.0000102501 after 7744 LBFGS steps Proposed step size: 0.0000228859 New energy: -10089.8745334465 LBFGS step = 0.000022886 Function value and RMS = -10089.8745334465 0.0000096083 after 7745 LBFGS steps Proposed step size: 0.0000164889 New energy: -10089.8745335378 LBFGS step = 0.000016489 Function value and RMS = -10089.8745335378 0.0000129824 after 7746 LBFGS steps Proposed step size: 0.0000093791 New energy: -10089.8745334409 LBFGS step = 0.000009379 Function value and RMS = -10089.8745334409 0.0000103354 after 7747 LBFGS steps Proposed step size: 0.0000414494 New energy: -10089.8745334800 LBFGS step = 0.000041449 Function value and RMS = -10089.8745334800 0.0000127527 after 7748 LBFGS steps Proposed step size: 0.0000205766 New energy: -10089.8745334428 LBFGS step = 0.000020577 Function value and RMS = -10089.8745334428 0.0000150735 after 7749 LBFGS steps Proposed step size: 0.0000010640 New energy: -10089.8745335238 LBFGS step = 0.000001064 Function value and RMS = -10089.8745335238 0.0000090884 after 7750 LBFGS steps Proposed step size: 0.0000097832 New energy: -10089.8745334782 LBFGS step = 0.000009783 Function value and RMS = -10089.8745334782 0.0000074178 after 7751 LBFGS steps Proposed step size: 0.0000160156 New energy: -10089.8745334717 LBFGS step = 0.000016016 Function value and RMS = -10089.8745334717 0.0000094465 after 7752 LBFGS steps Proposed step size: 0.0000356358 New energy: -10089.8745334679 LBFGS step = 0.000035636 Function value and RMS = -10089.8745334679 0.0000116437 after 7753 LBFGS steps Proposed step size: 0.0000782239 New energy: -10089.8745334772 LBFGS step = 0.000078224 Function value and RMS = -10089.8745334772 0.0000506459 after 7754 LBFGS steps Proposed step size: 0.0000248613 New energy: -10089.8745335015 LBFGS step = 0.000024861 Function value and RMS = -10089.8745335015 0.0000076388 after 7755 LBFGS steps Proposed step size: 0.0000019108 New energy: -10089.8745334288 LBFGS step = 0.000001911 Function value and RMS = -10089.8745334288 0.0000062918 after 7756 LBFGS steps Proposed step size: 0.0000204187 New energy: -10089.8745334381 LBFGS step = 0.000020419 Function value and RMS = -10089.8745334381 0.0000089839 after 7757 LBFGS steps Proposed step size: 0.0000291923 New energy: -10089.8745335285 LBFGS step = 0.000029192 Function value and RMS = -10089.8745335285 0.0000179060 after 7758 LBFGS steps Proposed step size: 0.0000176223 New energy: -10089.8745334633 LBFGS step = 0.000017622 Function value and RMS = -10089.8745334633 0.0000099420 after 7759 LBFGS steps Proposed step size: 0.0000216922 New energy: -10089.8745334493 LBFGS step = 0.000021692 Function value and RMS = -10089.8745334493 0.0000072680 after 7760 LBFGS steps Proposed step size: 0.0000171848 New energy: -10089.8745334484 LBFGS step = 0.000017185 Function value and RMS = -10089.8745334484 0.0000089685 after 7761 LBFGS steps Proposed step size: 0.0000344293 New energy: -10089.8745334642 LBFGS step = 0.000034429 Function value and RMS = -10089.8745334642 0.0000148038 after 7762 LBFGS steps Proposed step size: 0.0000187444 New energy: -10089.8745334996 LBFGS step = 0.000018744 Function value and RMS = -10089.8745334996 0.0000093922 after 7763 LBFGS steps Proposed step size: 0.0000112845 New energy: -10089.8745335015 LBFGS step = 0.000011285 Function value and RMS = -10089.8745335015 0.0000082245 after 7764 LBFGS steps Proposed step size: 0.0000170830 New energy: -10089.8745334586 LBFGS step = 0.000017083 Function value and RMS = -10089.8745334586 0.0000116803 after 7765 LBFGS steps Proposed step size: 0.0000259483 New energy: -10089.8745334791 LBFGS step = 0.000025948 Function value and RMS = -10089.8745334791 0.0000123228 after 7766 LBFGS steps Proposed step size: 0.0000165860 New energy: -10089.8745334446 LBFGS step = 0.000016586 Function value and RMS = -10089.8745334446 0.0000094156 after 7767 LBFGS steps Proposed step size: 0.0000382576 New energy: -10089.8745334903 LBFGS step = 0.000038258 Function value and RMS = -10089.8745334903 0.0000133574 after 7768 LBFGS steps Proposed step size: 0.0000246549 New energy: -10089.8745334642 LBFGS step = 0.000024655 Function value and RMS = -10089.8745334642 0.0000138338 after 7769 LBFGS steps Proposed step size: 0.0000023803 New energy: -10089.8745334679 LBFGS step = 0.000002380 Function value and RMS = -10089.8745334679 0.0000096111 after 7770 LBFGS steps Proposed step size: 0.0000218490 New energy: -10089.8745333953 LBFGS step = 0.000021849 Function value and RMS = -10089.8745333953 0.0000080265 after 7771 LBFGS steps Proposed step size: 0.0000179953 New energy: -10089.8745334810 LBFGS step = 0.000017995 Function value and RMS = -10089.8745334810 0.0000105097 after 7772 LBFGS steps Proposed step size: 0.0000320019 New energy: -10089.8745334344 LBFGS step = 0.000032002 Function value and RMS = -10089.8745334344 0.0000088687 after 7773 LBFGS steps Proposed step size: 0.0000431758 New energy: -10089.8745335033 LBFGS step = 0.000043176 Function value and RMS = -10089.8745335033 0.0000198405 after 7774 LBFGS steps Proposed step size: 0.0000226364 New energy: -10089.8745335238 LBFGS step = 0.000022636 Function value and RMS = -10089.8745335238 0.0000085501 after 7775 LBFGS steps Proposed step size: 0.0000054983 New energy: -10089.8745334493 LBFGS step = 0.000005498 Function value and RMS = -10089.8745334493 0.0000075802 after 7776 LBFGS steps Proposed step size: 0.0000135193 New energy: -10089.8745334717 LBFGS step = 0.000013519 Function value and RMS = -10089.8745334717 0.0000108931 after 7777 LBFGS steps Proposed step size: 0.0000325935 New energy: -10089.8745334614 LBFGS step = 0.000032593 Function value and RMS = -10089.8745334614 0.0000166199 after 7778 LBFGS steps Proposed step size: 0.0000108826 New energy: -10089.8745334726 LBFGS step = 0.000010883 Function value and RMS = -10089.8745334726 0.0000088593 after 7779 LBFGS steps Proposed step size: 0.0000256097 New energy: -10089.8745334502 LBFGS step = 0.000025610 Function value and RMS = -10089.8745334502 0.0000081842 after 7780 LBFGS steps Proposed step size: 0.0000185067 New energy: -10089.8745334577 LBFGS step = 0.000018507 Function value and RMS = -10089.8745334577 0.0000094585 after 7781 LBFGS steps Proposed step size: 0.0000501316 New energy: -10089.8745335285 LBFGS step = 0.000050132 Function value and RMS = -10089.8745335285 0.0000250728 after 7782 LBFGS steps Proposed step size: 0.0000006810 New energy: -10089.8745335015 LBFGS step = 0.000000681 Function value and RMS = -10089.8745335015 0.0000078691 after 7783 LBFGS steps Proposed step size: 0.0000020415 New energy: -10089.8745334912 LBFGS step = 0.000002041 Function value and RMS = -10089.8745334912 0.0000072429 after 7784 LBFGS steps Proposed step size: 0.0000096318 New energy: -10089.8745335229 LBFGS step = 0.000009632 Function value and RMS = -10089.8745335229 0.0000091444 after 7785 LBFGS steps Proposed step size: 0.0000272612 New energy: -10089.8745335005 LBFGS step = 0.000027261 Function value and RMS = -10089.8745335005 0.0000185084 after 7786 LBFGS steps Proposed step size: 0.0000261190 New energy: -10089.8745334391 LBFGS step = 0.000026119 Function value and RMS = -10089.8745334391 0.0000092226 after 7787 LBFGS steps Proposed step size: 0.0000211359 New energy: -10089.8745335033 LBFGS step = 0.000021136 Function value and RMS = -10089.8745335033 0.0000073510 after 7788 LBFGS steps Proposed step size: 0.0000262162 New energy: -10089.8745334987 LBFGS step = 0.000026216 Function value and RMS = -10089.8745334987 0.0000103470 after 7789 LBFGS steps Proposed step size: 0.0000285537 New energy: -10089.8745334912 LBFGS step = 0.000028554 Function value and RMS = -10089.8745334912 0.0000184693 after 7790 LBFGS steps Proposed step size: 0.0000062754 New energy: -10089.8745334372 LBFGS step = 0.000006275 Function value and RMS = -10089.8745334372 0.0000097777 after 7791 LBFGS steps Proposed step size: 0.0000051520 New energy: -10089.8745334931 LBFGS step = 0.000005152 Function value and RMS = -10089.8745334931 0.0000077826 after 7792 LBFGS steps Proposed step size: 0.0000087489 New energy: -10089.8745335666 LBFGS step = 0.000008749 Function value and RMS = -10089.8745335666 0.0000092054 after 7793 LBFGS steps Proposed step size: 0.0000316434 New energy: -10089.8745335480 LBFGS step = 0.000031643 Function value and RMS = -10089.8745335480 0.0000178022 after 7794 LBFGS steps Proposed step size: 0.0000289087 New energy: -10089.8745334819 LBFGS step = 0.000028909 Function value and RMS = -10089.8745334819 0.0000101375 after 7795 LBFGS steps Proposed step size: 0.0000178983 New energy: -10089.8745335015 LBFGS step = 0.000017898 Function value and RMS = -10089.8745335015 0.0000082453 after 7796 LBFGS steps Proposed step size: 0.0000325977 New energy: -10089.8745335089 LBFGS step = 0.000032598 Function value and RMS = -10089.8745335089 0.0000130898 after 7797 LBFGS steps Proposed step size: 0.0000274944 New energy: -10089.8745334866 LBFGS step = 0.000027494 Function value and RMS = -10089.8745334866 0.0000148590 after 7798 LBFGS steps Proposed step size: 0.0000039216 New energy: -10089.8745335015 LBFGS step = 0.000003922 Function value and RMS = -10089.8745335015 0.0000094949 after 7799 LBFGS steps Proposed step size: 0.0000163665 New energy: -10089.8745334912 LBFGS step = 0.000016367 Function value and RMS = -10089.8745334912 0.0000083422 after 7800 LBFGS steps Proposed step size: 0.0000144013 New energy: -10089.8745335247 LBFGS step = 0.000014401 Function value and RMS = -10089.8745335247 0.0000098306 after 7801 LBFGS steps Proposed step size: 0.0000478777 New energy: -10089.8745334204 LBFGS step = 0.000047878 Function value and RMS = -10089.8745334204 0.0000105446 after 7802 LBFGS steps Proposed step size: 0.0000317268 New energy: -10089.8745334465 LBFGS step = 0.000031727 Function value and RMS = -10089.8745334465 0.0000193085 after 7803 LBFGS steps Proposed step size: 0.0000065803 New energy: -10089.8745334251 LBFGS step = 0.000006580 Function value and RMS = -10089.8745334251 0.0000103623 after 7804 LBFGS steps Proposed step size: 0.0000099094 New energy: -10089.8745335303 LBFGS step = 0.000009909 Function value and RMS = -10089.8745335303 0.0000078507 after 7805 LBFGS steps Proposed step size: 0.0000151975 New energy: -10089.8745335089 LBFGS step = 0.000015197 Function value and RMS = -10089.8745335089 0.0000093631 after 7806 LBFGS steps Proposed step size: 0.0000448070 New energy: -10089.8745334540 LBFGS step = 0.000044807 Function value and RMS = -10089.8745334540 0.0000223066 after 7807 LBFGS steps Proposed step size: 0.0000237637 New energy: -10089.8745334242 LBFGS step = 0.000023764 Function value and RMS = -10089.8745334242 0.0000097725 after 7808 LBFGS steps Proposed step size: 0.0000121698 New energy: -10089.8745334791 LBFGS step = 0.000012170 Function value and RMS = -10089.8745334791 0.0000077712 after 7809 LBFGS steps Proposed step size: 0.0000235820 New energy: -10089.8745335611 LBFGS step = 0.000023582 Function value and RMS = -10089.8745335611 0.0000096793 after 7810 LBFGS steps Proposed step size: 0.0000332139 New energy: -10089.8745334996 LBFGS step = 0.000033214 Function value and RMS = -10089.8745334996 0.0000204197 after 7811 LBFGS steps Proposed step size: 0.0000108818 New energy: -10089.8745335275 LBFGS step = 0.000010882 Function value and RMS = -10089.8745335275 0.0000101577 after 7812 LBFGS steps Proposed step size: 0.0000158783 New energy: -10089.8745334912 LBFGS step = 0.000015878 Function value and RMS = -10089.8745334912 0.0000079746 after 7813 LBFGS steps Proposed step size: 0.0000179903 New energy: -10089.8745335368 LBFGS step = 0.000017990 Function value and RMS = -10089.8745335368 0.0000096930 after 7814 LBFGS steps Proposed step size: 0.0000379018 New energy: -10089.8745334791 LBFGS step = 0.000037902 Function value and RMS = -10089.8745334791 0.0000120145 after 7815 LBFGS steps Proposed step size: 0.0000830715 New energy: -10089.8745334754 LBFGS step = 0.000083071 Function value and RMS = -10089.8745334754 0.0000394212 after 7816 LBFGS steps Proposed step size: 0.0000205637 New energy: -10089.8745334633 LBFGS step = 0.000020564 Function value and RMS = -10089.8745334633 0.0000083583 after 7817 LBFGS steps Proposed step size: 0.0000004921 New energy: -10089.8745335257 LBFGS step = 0.000000492 Function value and RMS = -10089.8745335257 0.0000069374 after 7818 LBFGS steps Proposed step size: 0.0000167290 New energy: -10089.8745334893 LBFGS step = 0.000016729 Function value and RMS = -10089.8745334893 0.0000091990 after 7819 LBFGS steps Proposed step size: 0.0000292295 New energy: -10089.8745334651 LBFGS step = 0.000029229 Function value and RMS = -10089.8745334651 0.0000156731 after 7820 LBFGS steps Proposed step size: 0.0000412863 New energy: -10089.8745334456 LBFGS step = 0.000041286 Function value and RMS = -10089.8745334456 0.0000096475 after 7821 LBFGS steps Proposed step size: 0.0000203476 New energy: -10089.8745335201 LBFGS step = 0.000020348 Function value and RMS = -10089.8745335201 0.0000074934 after 7822 LBFGS steps Proposed step size: 0.0000316420 New energy: -10089.8745335303 LBFGS step = 0.000031642 Function value and RMS = -10089.8745335303 0.0000133730 after 7823 LBFGS steps Proposed step size: 0.0000170497 New energy: -10089.8745335098 LBFGS step = 0.000017050 Function value and RMS = -10089.8745335098 0.0000117379 after 7824 LBFGS steps Proposed step size: 0.0000149074 New energy: -10089.8745334959 LBFGS step = 0.000014907 Function value and RMS = -10089.8745334959 0.0000107479 after 7825 LBFGS steps Proposed step size: 0.0000381235 New energy: -10089.8745335508 LBFGS step = 0.000038124 Function value and RMS = -10089.8745335508 0.0000144045 after 7826 LBFGS steps Proposed step size: 0.0000400117 New energy: -10089.8745335024 LBFGS step = 0.000040012 Function value and RMS = -10089.8745335024 0.0000194568 after 7827 LBFGS steps Proposed step size: 0.0000025215 New energy: -10089.8745334689 LBFGS step = 0.000002521 Function value and RMS = -10089.8745334689 0.0000095931 after 7828 LBFGS steps Proposed step size: 0.0000109019 New energy: -10089.8745334670 LBFGS step = 0.000010902 Function value and RMS = -10089.8745334670 0.0000080217 after 7829 LBFGS steps Proposed step size: 0.0000231413 New energy: -10089.8745335760 LBFGS step = 0.000023141 Function value and RMS = -10089.8745335760 0.0000099473 after 7830 LBFGS steps Proposed step size: 0.0000381821 New energy: -10089.8745335033 LBFGS step = 0.000038182 Function value and RMS = -10089.8745335033 0.0000115551 after 7831 LBFGS steps Proposed step size: 0.0001026634 New energy: -10089.8745334847 LBFGS step = 0.000102663 Function value and RMS = -10089.8745334847 0.0000427000 after 7832 LBFGS steps Proposed step size: 0.0000305149 New energy: -10089.8745334968 LBFGS step = 0.000030515 Function value and RMS = -10089.8745334968 0.0000084265 after 7833 LBFGS steps Proposed step size: 0.0000022640 New energy: -10089.8745334633 LBFGS step = 0.000002264 Function value and RMS = -10089.8745334633 0.0000070649 after 7834 LBFGS steps Proposed step size: 0.0000149068 New energy: -10089.8745334130 LBFGS step = 0.000014907 Function value and RMS = -10089.8745334130 0.0000093588 after 7835 LBFGS steps Proposed step size: 0.0000323734 New energy: -10089.8745335396 LBFGS step = 0.000032373 Function value and RMS = -10089.8745335396 0.0000186690 after 7836 LBFGS steps Proposed step size: 0.0000364899 New energy: -10089.8745335815 LBFGS step = 0.000036490 Function value and RMS = -10089.8745335815 0.0000103032 after 7837 LBFGS steps Proposed step size: 0.0000309828 New energy: -10089.8745334921 LBFGS step = 0.000030983 Function value and RMS = -10089.8745334921 0.0000079556 after 7838 LBFGS steps Proposed step size: 0.0000336310 New energy: -10089.8745335350 LBFGS step = 0.000033631 Function value and RMS = -10089.8745335350 0.0000128690 after 7839 LBFGS steps Proposed step size: 0.0000283842 New energy: -10089.8745334698 LBFGS step = 0.000028384 Function value and RMS = -10089.8745334698 0.0000119480 after 7840 LBFGS steps Proposed step size: 0.0000115612 New energy: -10089.8745335471 LBFGS step = 0.000011561 Function value and RMS = -10089.8745335471 0.0000094461 after 7841 LBFGS steps Proposed step size: 0.0000301661 New energy: -10089.8745336002 LBFGS step = 0.000030166 Function value and RMS = -10089.8745336002 0.0000153247 after 7842 LBFGS steps Proposed step size: 0.0000258252 New energy: -10089.8745334875 LBFGS step = 0.000025825 Function value and RMS = -10089.8745334875 0.0000148367 after 7843 LBFGS steps Proposed step size: 0.0000049432 New energy: -10089.8745334744 LBFGS step = 0.000004943 Function value and RMS = -10089.8745334744 0.0000099276 after 7844 LBFGS steps Proposed step size: 0.0000349436 New energy: -10089.8745334605 LBFGS step = 0.000034944 Function value and RMS = -10089.8745334605 0.0000087969 after 7845 LBFGS steps Proposed step size: 0.0000264097 New energy: -10089.8745335154 LBFGS step = 0.000026410 Function value and RMS = -10089.8745335154 0.0000123003 after 7846 LBFGS steps Proposed step size: 0.0000471153 New energy: -10089.8745335396 LBFGS step = 0.000047115 Function value and RMS = -10089.8745335396 0.0000103722 after 7847 LBFGS steps Proposed step size: 0.0000520611 New energy: -10089.8745335108 LBFGS step = 0.000052061 Function value and RMS = -10089.8745335108 0.0000231507 after 7848 LBFGS steps Proposed step size: 0.0000249044 New energy: -10089.8745335173 LBFGS step = 0.000024904 Function value and RMS = -10089.8745335173 0.0000098303 after 7849 LBFGS steps Proposed step size: 0.0000036349 New energy: -10089.8745334782 LBFGS step = 0.000003635 Function value and RMS = -10089.8745334782 0.0000086829 after 7850 LBFGS steps Proposed step size: 0.0000173839 New energy: -10089.8745335042 LBFGS step = 0.000017384 Function value and RMS = -10089.8745335042 0.0000114157 after 7851 LBFGS steps Proposed step size: 0.0000579375 New energy: -10089.8745335024 LBFGS step = 0.000057937 Function value and RMS = -10089.8745335024 0.0000281057 after 7852 LBFGS steps Proposed step size: 0.0000078271 New energy: -10089.8745335536 LBFGS step = 0.000007827 Function value and RMS = -10089.8745335536 0.0000107420 after 7853 LBFGS steps Proposed step size: 0.0000219921 New energy: -10089.8745334959 LBFGS step = 0.000021992 Function value and RMS = -10089.8745334959 0.0000085854 after 7854 LBFGS steps Proposed step size: 0.0000345515 New energy: -10089.8745335713 LBFGS step = 0.000034552 Function value and RMS = -10089.8745335713 0.0000108168 after 7855 LBFGS steps Proposed step size: 0.0000476100 New energy: -10089.8745335285 LBFGS step = 0.000047610 Function value and RMS = -10089.8745335285 0.0000129045 after 7856 LBFGS steps Proposed step size: 0.0001182491 New energy: -10089.8745335108 LBFGS step = 0.000118249 Function value and RMS = -10089.8745335108 0.0000461445 after 7857 LBFGS steps Proposed step size: 0.0000399012 New energy: -10089.8745335573 LBFGS step = 0.000039901 Function value and RMS = -10089.8745335573 0.0000092296 after 7858 LBFGS steps Proposed step size: 0.0000054202 New energy: -10089.8745335033 LBFGS step = 0.000005420 Function value and RMS = -10089.8745335033 0.0000076487 after 7859 LBFGS steps Proposed step size: 0.0000143929 New energy: -10089.8745334595 LBFGS step = 0.000014393 Function value and RMS = -10089.8745334595 0.0000105476 after 7860 LBFGS steps Proposed step size: 0.0000368138 New energy: -10089.8745335042 LBFGS step = 0.000036814 Function value and RMS = -10089.8745335042 0.0000177290 after 7861 LBFGS steps Proposed step size: 0.0000642711 New energy: -10089.8745335098 LBFGS step = 0.000064271 Function value and RMS = -10089.8745335098 0.0000122639 after 7862 LBFGS steps Proposed step size: 0.0000460398 New energy: -10089.8745335350 LBFGS step = 0.000046040 Function value and RMS = -10089.8745335350 0.0000098464 after 7863 LBFGS steps Proposed step size: 0.0000704406 New energy: -10089.8745335219 LBFGS step = 0.000070441 Function value and RMS = -10089.8745335219 0.0000196419 after 7864 LBFGS steps Proposed step size: 0.0000120617 New energy: -10089.8745334847 LBFGS step = 0.000012062 Function value and RMS = -10089.8745334847 0.0000129950 after 7865 LBFGS steps Proposed step size: 0.0000040193 New energy: -10089.8745335434 LBFGS step = 0.000004019 Function value and RMS = -10089.8745335434 0.0000119693 after 7866 LBFGS steps Proposed step size: 0.0000196983 New energy: -10089.8745335331 LBFGS step = 0.000019698 Function value and RMS = -10089.8745335331 0.0000131363 after 7867 LBFGS steps Proposed step size: 0.0000441337 New energy: -10089.8745335331 LBFGS step = 0.000044134 Function value and RMS = -10089.8745335331 0.0000246589 after 7868 LBFGS steps Proposed step size: 0.0000155385 New energy: -10089.8745334558 LBFGS step = 0.000015538 Function value and RMS = -10089.8745334558 0.0000126882 after 7869 LBFGS steps Proposed step size: 0.0000336737 New energy: -10089.8745335387 LBFGS step = 0.000033674 Function value and RMS = -10089.8745335387 0.0000099524 after 7870 LBFGS steps Proposed step size: 0.0000350161 New energy: -10089.8745335247 LBFGS step = 0.000035016 Function value and RMS = -10089.8745335247 0.0000116543 after 7871 LBFGS steps Proposed step size: 0.0000500166 New energy: -10089.8745335080 LBFGS step = 0.000050017 Function value and RMS = -10089.8745335080 0.0000142022 after 7872 LBFGS steps Proposed step size: 0.0001086422 New energy: -10089.8745335331 LBFGS step = 0.000108642 Function value and RMS = -10089.8745335331 0.0000366146 after 7873 LBFGS steps Proposed step size: 0.0000259296 New energy: -10089.8745334847 LBFGS step = 0.000025930 Function value and RMS = -10089.8745334847 0.0000099759 after 7874 LBFGS steps Proposed step size: 0.0000081008 New energy: -10089.8745335340 LBFGS step = 0.000008101 Function value and RMS = -10089.8745335340 0.0000091637 after 7875 LBFGS steps Proposed step size: 0.0000127224 New energy: -10089.8745335173 LBFGS step = 0.000012722 Function value and RMS = -10089.8745335173 0.0000117334 after 7876 LBFGS steps Proposed step size: 0.0000503592 New energy: -10089.8745334437 LBFGS step = 0.000050359 Function value and RMS = -10089.8745334437 0.0000233624 after 7877 LBFGS steps Proposed step size: 0.0000559420 New energy: -10089.8745335173 LBFGS step = 0.000055942 Function value and RMS = -10089.8745335173 0.0000119705 after 7878 LBFGS steps Proposed step size: 0.0000389209 New energy: -10089.8745334810 LBFGS step = 0.000038921 Function value and RMS = -10089.8745334810 0.0000092819 after 7879 LBFGS steps Proposed step size: 0.0000595365 New energy: -10089.8745335164 LBFGS step = 0.000059537 Function value and RMS = -10089.8745335164 0.0000137390 after 7880 LBFGS steps Proposed step size: 0.0000534806 New energy: -10089.8745335331 LBFGS step = 0.000053481 Function value and RMS = -10089.8745335331 0.0000208891 after 7881 LBFGS steps Proposed step size: 0.0000120780 New energy: -10089.8745336048 LBFGS step = 0.000012078 Function value and RMS = -10089.8745336048 0.0000132237 after 7882 LBFGS steps Proposed step size: 0.0000212676 New energy: -10089.8745335490 LBFGS step = 0.000021268 Function value and RMS = -10089.8745335490 0.0000102077 after 7883 LBFGS steps Proposed step size: 0.0000201409 New energy: -10089.8745335741 LBFGS step = 0.000020141 Function value and RMS = -10089.8745335741 0.0000121719 after 7884 LBFGS steps Proposed step size: 0.0000669749 New energy: -10089.8745335378 LBFGS step = 0.000066975 Function value and RMS = -10089.8745335378 0.0000136051 after 7885 LBFGS steps Proposed step size: 0.0000519039 New energy: -10089.8745334949 LBFGS step = 0.000051904 Function value and RMS = -10089.8745334949 0.0000165351 after 7886 LBFGS steps Proposed step size: 0.0000263308 New energy: -10089.8745334977 LBFGS step = 0.000026331 Function value and RMS = -10089.8745334977 0.0000119206 after 7887 LBFGS steps Proposed step size: 0.0000353465 New energy: -10089.8745335359 LBFGS step = 0.000035347 Function value and RMS = -10089.8745335359 0.0000114348 after 7888 LBFGS steps Proposed step size: 0.0000292426 New energy: -10089.8745335117 LBFGS step = 0.000029243 Function value and RMS = -10089.8745335117 0.0000130109 after 7889 LBFGS steps Proposed step size: 0.0000413936 New energy: -10089.8745335629 LBFGS step = 0.000041394 Function value and RMS = -10089.8745335629 0.0000117608 after 7890 LBFGS steps Proposed step size: 0.0000414491 New energy: -10089.8745335024 LBFGS step = 0.000041449 Function value and RMS = -10089.8745335024 0.0000142371 after 7891 LBFGS steps Proposed step size: 0.0000201346 New energy: -10089.8745336123 LBFGS step = 0.000020135 Function value and RMS = -10089.8745336123 0.0000109871 after 7892 LBFGS steps Proposed step size: 0.0000284415 New energy: -10089.8745335862 LBFGS step = 0.000028442 Function value and RMS = -10089.8745335862 0.0000112014 after 7893 LBFGS steps Proposed step size: 0.0000364843 New energy: -10089.8745335508 LBFGS step = 0.000036484 Function value and RMS = -10089.8745335508 0.0000136325 after 7894 LBFGS steps Proposed step size: 0.0000471019 New energy: -10089.8745335313 LBFGS step = 0.000047102 Function value and RMS = -10089.8745335313 0.0000125891 after 7895 LBFGS steps Proposed step size: 0.0000439945 New energy: -10089.8745335340 LBFGS step = 0.000043995 Function value and RMS = -10089.8745335340 0.0000134558 after 7896 LBFGS steps Proposed step size: 0.0000260484 New energy: -10089.8745334893 LBFGS step = 0.000026048 Function value and RMS = -10089.8745334893 0.0000113208 after 7897 LBFGS steps Proposed step size: 0.0000335578 New energy: -10089.8745335825 LBFGS step = 0.000033558 Function value and RMS = -10089.8745335825 0.0000141325 after 7898 LBFGS steps Proposed step size: 0.0000452113 New energy: -10089.8745335806 LBFGS step = 0.000045211 Function value and RMS = -10089.8745335806 0.0000180864 after 7899 LBFGS steps Proposed step size: 0.0000078141 New energy: -10089.8745335853 LBFGS step = 0.000007814 Function value and RMS = -10089.8745335853 0.0000110019 after 7900 LBFGS steps Proposed step size: 0.0000298456 New energy: -10089.8745335834 LBFGS step = 0.000029846 Function value and RMS = -10089.8745335834 0.0000105858 after 7901 LBFGS steps Proposed step size: 0.0000345410 New energy: -10089.8745335015 LBFGS step = 0.000034541 Function value and RMS = -10089.8745335015 0.0000133737 after 7902 LBFGS steps Proposed step size: 0.0000792245 New energy: -10089.8745335434 LBFGS step = 0.000079225 Function value and RMS = -10089.8745335434 0.0000156096 after 7903 LBFGS steps Proposed step size: 0.0000324810 New energy: -10089.8745335555 LBFGS step = 0.000032481 Function value and RMS = -10089.8745335555 0.0000130004 after 7904 LBFGS steps Proposed step size: 0.0000213979 New energy: -10089.8745335648 LBFGS step = 0.000021398 Function value and RMS = -10089.8745335648 0.0000118965 after 7905 LBFGS steps Proposed step size: 0.0000261151 New energy: -10089.8745335257 LBFGS step = 0.000026115 Function value and RMS = -10089.8745335257 0.0000141837 after 7906 LBFGS steps Proposed step size: 0.0000427849 New energy: -10089.8745335210 LBFGS step = 0.000042785 Function value and RMS = -10089.8745335210 0.0000161925 after 7907 LBFGS steps Proposed step size: 0.0000348519 New energy: -10089.8745335499 LBFGS step = 0.000034852 Function value and RMS = -10089.8745335499 0.0000123291 after 7908 LBFGS steps Proposed step size: 0.0000425890 New energy: -10089.8745335145 LBFGS step = 0.000042589 Function value and RMS = -10089.8745335145 0.0000115057 after 7909 LBFGS steps Proposed step size: 0.0000366109 New energy: -10089.8745335238 LBFGS step = 0.000036611 Function value and RMS = -10089.8745335238 0.0000158705 after 7910 LBFGS steps Proposed step size: 0.0000366381 New energy: -10089.8745335406 LBFGS step = 0.000036638 Function value and RMS = -10089.8745335406 0.0000116445 after 7911 LBFGS steps Proposed step size: 0.0000396700 New energy: -10089.8745335946 LBFGS step = 0.000039670 Function value and RMS = -10089.8745335946 0.0000119260 after 7912 LBFGS steps Proposed step size: 0.0000487558 New energy: -10089.8745334772 LBFGS step = 0.000048756 Function value and RMS = -10089.8745334772 0.0000226375 after 7913 LBFGS steps Proposed step size: 0.0000060037 New energy: -10089.8745335229 LBFGS step = 0.000006004 Function value and RMS = -10089.8745335229 0.0000114358 after 7914 LBFGS steps Proposed step size: 0.0000139425 New energy: -10089.8745335322 LBFGS step = 0.000013943 Function value and RMS = -10089.8745335322 0.0000105152 after 7915 LBFGS steps Proposed step size: 0.0000308206 New energy: -10089.8745335639 LBFGS step = 0.000030821 Function value and RMS = -10089.8745335639 0.0000122870 after 7916 LBFGS steps Proposed step size: 0.0000571547 New energy: -10089.8745335294 LBFGS step = 0.000057155 Function value and RMS = -10089.8745335294 0.0000215743 after 7917 LBFGS steps Proposed step size: 0.0000617329 New energy: -10089.8745335499 LBFGS step = 0.000061733 Function value and RMS = -10089.8745335499 0.0000118902 after 7918 LBFGS steps Proposed step size: 0.0000210943 New energy: -10089.8745335313 LBFGS step = 0.000021094 Function value and RMS = -10089.8745335313 0.0000096098 after 7919 LBFGS steps Proposed step size: 0.0000350805 New energy: -10089.8745335639 LBFGS step = 0.000035081 Function value and RMS = -10089.8745335639 0.0000170259 after 7920 LBFGS steps Proposed step size: 0.0000310108 New energy: -10089.8745335005 LBFGS step = 0.000031011 Function value and RMS = -10089.8745335005 0.0000178523 after 7921 LBFGS steps Proposed step size: 0.0000126647 New energy: -10089.8745335368 LBFGS step = 0.000012665 Function value and RMS = -10089.8745335368 0.0000130186 after 7922 LBFGS steps Proposed step size: 0.0000577157 New energy: -10089.8745335797 LBFGS step = 0.000057716 Function value and RMS = -10089.8745335797 0.0000146868 after 7923 LBFGS steps Proposed step size: 0.0000392001 New energy: -10089.8745335266 LBFGS step = 0.000039200 Function value and RMS = -10089.8745335266 0.0000195062 after 7924 LBFGS steps Proposed step size: 0.0000165414 New energy: -10089.8745335434 LBFGS step = 0.000016541 Function value and RMS = -10089.8745335434 0.0000144515 after 7925 LBFGS steps Proposed step size: 0.0000730530 New energy: -10089.8745334670 LBFGS step = 0.000073053 Function value and RMS = -10089.8745334670 0.0000117856 after 7926 LBFGS steps Proposed step size: 0.0000278759 New energy: -10089.8745335750 LBFGS step = 0.000027876 Function value and RMS = -10089.8745335750 0.0000163202 after 7927 LBFGS steps Proposed step size: 0.0000297222 New energy: -10089.8745335601 LBFGS step = 0.000029722 Function value and RMS = -10089.8745335601 0.0000141867 after 7928 LBFGS steps Proposed step size: 0.0000935472 New energy: -10089.8745335480 LBFGS step = 0.000093547 Function value and RMS = -10089.8745335480 0.0000287624 after 7929 LBFGS steps Proposed step size: 0.0000356334 New energy: -10089.8745335322 LBFGS step = 0.000035633 Function value and RMS = -10089.8745335322 0.0000130382 after 7930 LBFGS steps Proposed step size: 0.0000083596 New energy: -10089.8745335657 LBFGS step = 0.000008360 Function value and RMS = -10089.8745335657 0.0000099078 after 7931 LBFGS steps Proposed step size: 0.0000197278 New energy: -10089.8745335750 LBFGS step = 0.000019728 Function value and RMS = -10089.8745335750 0.0000131665 after 7932 LBFGS steps Proposed step size: 0.0000676685 New energy: -10089.8745335462 LBFGS step = 0.000067668 Function value and RMS = -10089.8745335462 0.0000270709 after 7933 LBFGS steps Proposed step size: 0.0000128554 New energy: -10089.8745335871 LBFGS step = 0.000012855 Function value and RMS = -10089.8745335871 0.0000119081 after 7934 LBFGS steps Proposed step size: 0.0000349885 New energy: -10089.8745335098 LBFGS step = 0.000034988 Function value and RMS = -10089.8745335098 0.0000094832 after 7935 LBFGS steps Proposed step size: 0.0000399593 New energy: -10089.8745335983 LBFGS step = 0.000039959 Function value and RMS = -10089.8745335983 0.0000118135 after 7936 LBFGS steps Proposed step size: 0.0000591937 New energy: -10089.8745335620 LBFGS step = 0.000059194 Function value and RMS = -10089.8745335620 0.0000134749 after 7937 LBFGS steps Proposed step size: 0.0001274324 New energy: -10089.8745335350 LBFGS step = 0.000127432 Function value and RMS = -10089.8745335350 0.0000643061 after 7938 LBFGS steps Proposed step size: 0.0000400091 New energy: -10089.8745335713 LBFGS step = 0.000040009 Function value and RMS = -10089.8745335713 0.0000113414 after 7939 LBFGS steps Proposed step size: 0.0000045629 New energy: -10089.8745335350 LBFGS step = 0.000004563 Function value and RMS = -10089.8745335350 0.0000084482 after 7940 LBFGS steps Proposed step size: 0.0000221068 New energy: -10089.8745335517 LBFGS step = 0.000022107 Function value and RMS = -10089.8745335517 0.0000105624 after 7941 LBFGS steps Proposed step size: 0.0000493042 New energy: -10089.8745336197 LBFGS step = 0.000049304 Function value and RMS = -10089.8745336197 0.0000150522 after 7942 LBFGS steps Proposed step size: 0.0001079799 New energy: -10089.8745335676 LBFGS step = 0.000107980 Function value and RMS = -10089.8745335676 0.0000173283 after 7943 LBFGS steps Proposed step size: 0.0000245372 New energy: -10089.8745335527 LBFGS step = 0.000024537 Function value and RMS = -10089.8745335527 0.0000110180 after 7944 LBFGS steps Proposed step size: 0.0000243322 New energy: -10089.8745335853 LBFGS step = 0.000024332 Function value and RMS = -10089.8745335853 0.0000122571 after 7945 LBFGS steps Proposed step size: 0.0000378993 New energy: -10089.8745335909 LBFGS step = 0.000037899 Function value and RMS = -10089.8745335909 0.0000154400 after 7946 LBFGS steps Proposed step size: 0.0000651039 New energy: -10089.8745335061 LBFGS step = 0.000065104 Function value and RMS = -10089.8745335061 0.0000200261 after 7947 LBFGS steps Proposed step size: 0.0000251138 New energy: -10089.8745336002 LBFGS step = 0.000025114 Function value and RMS = -10089.8745336002 0.0000111086 after 7948 LBFGS steps Proposed step size: 0.0000257229 New energy: -10089.8745335834 LBFGS step = 0.000025723 Function value and RMS = -10089.8745335834 0.0000114489 after 7949 LBFGS steps Proposed step size: 0.0000352095 New energy: -10089.8745335573 LBFGS step = 0.000035210 Function value and RMS = -10089.8745335573 0.0000130685 after 7950 LBFGS steps Proposed step size: 0.0001080694 New energy: -10089.8745335555 LBFGS step = 0.000108069 Function value and RMS = -10089.8745335555 0.0000309180 after 7951 LBFGS steps Proposed step size: 0.0000100785 New energy: -10089.8745336235 LBFGS step = 0.000010079 Function value and RMS = -10089.8745336235 0.0000106656 after 7952 LBFGS steps Proposed step size: 0.0000060255 New energy: -10089.8745335732 LBFGS step = 0.000006025 Function value and RMS = -10089.8745335732 0.0000093293 after 7953 LBFGS steps Proposed step size: 0.0000253475 New energy: -10089.8745335555 LBFGS step = 0.000025348 Function value and RMS = -10089.8745335555 0.0000119640 after 7954 LBFGS steps Proposed step size: 0.0000535915 New energy: -10089.8745335704 LBFGS step = 0.000053592 Function value and RMS = -10089.8745335704 0.0000213088 after 7955 LBFGS steps Proposed step size: 0.0000564323 New energy: -10089.8745335927 LBFGS step = 0.000056432 Function value and RMS = -10089.8745335927 0.0000124872 after 7956 LBFGS steps Proposed step size: 0.0000379529 New energy: -10089.8745335871 LBFGS step = 0.000037953 Function value and RMS = -10089.8745335871 0.0000095250 after 7957 LBFGS steps Proposed step size: 0.0000435888 New energy: -10089.8745335462 LBFGS step = 0.000043589 Function value and RMS = -10089.8745335462 0.0000148291 after 7958 LBFGS steps Proposed step size: 0.0000334068 New energy: -10089.8745335685 LBFGS step = 0.000033407 Function value and RMS = -10089.8745335685 0.0000150027 after 7959 LBFGS steps Proposed step size: 0.0000300379 New energy: -10089.8745335080 LBFGS step = 0.000030038 Function value and RMS = -10089.8745335080 0.0000126474 after 7960 LBFGS steps Proposed step size: 0.0000680582 New energy: -10089.8745335778 LBFGS step = 0.000068058 Function value and RMS = -10089.8745335778 0.0000242956 after 7961 LBFGS steps Proposed step size: 0.0000155182 New energy: -10089.8745335797 LBFGS step = 0.000015518 Function value and RMS = -10089.8745335797 0.0000118519 after 7962 LBFGS steps Proposed step size: 0.0000072975 New energy: -10089.8745335452 LBFGS step = 0.000007297 Function value and RMS = -10089.8745335452 0.0000108800 after 7963 LBFGS steps Proposed step size: 0.0000446413 New energy: -10089.8745335964 LBFGS step = 0.000044641 Function value and RMS = -10089.8745335964 0.0000128494 after 7964 LBFGS steps Proposed step size: 0.0000650929 New energy: -10089.8745335601 LBFGS step = 0.000065093 Function value and RMS = -10089.8745335601 0.0000324389 after 7965 LBFGS steps Proposed step size: 0.0000070037 New energy: -10089.8745335788 LBFGS step = 0.000007004 Function value and RMS = -10089.8745335788 0.0000132850 after 7966 LBFGS steps Proposed step size: 0.0000191430 New energy: -10089.8745335396 LBFGS step = 0.000019143 Function value and RMS = -10089.8745335396 0.0000092348 after 7967 LBFGS steps Proposed step size: 0.0000393702 New energy: -10089.8745334912 LBFGS step = 0.000039370 Function value and RMS = -10089.8745334912 0.0000126844 after 7968 LBFGS steps Proposed step size: 0.0000475667 New energy: -10089.8745335629 LBFGS step = 0.000047567 Function value and RMS = -10089.8745335629 0.0000134250 after 7969 LBFGS steps Proposed step size: 0.0001074643 New energy: -10089.8745336169 LBFGS step = 0.000107464 Function value and RMS = -10089.8745336169 0.0000369902 after 7970 LBFGS steps Proposed step size: 0.0000407360 New energy: -10089.8745335648 LBFGS step = 0.000040736 Function value and RMS = -10089.8745335648 0.0000112994 after 7971 LBFGS steps Proposed step size: 0.0000012545 New energy: -10089.8745335257 LBFGS step = 0.000001255 Function value and RMS = -10089.8745335257 0.0000083820 after 7972 LBFGS steps Proposed step size: 0.0000179752 New energy: -10089.8745336039 LBFGS step = 0.000017975 Function value and RMS = -10089.8745336039 0.0000109140 after 7973 LBFGS steps Proposed step size: 0.0000534439 New energy: -10089.8745335834 LBFGS step = 0.000053444 Function value and RMS = -10089.8745335834 0.0000316103 after 7974 LBFGS steps Proposed step size: 0.0000130243 New energy: -10089.8745335769 LBFGS step = 0.000013024 Function value and RMS = -10089.8745335769 0.0000131026 after 7975 LBFGS steps Proposed step size: 0.0000298897 New energy: -10089.8745336542 LBFGS step = 0.000029890 Function value and RMS = -10089.8745336542 0.0000087923 after 7976 LBFGS steps Proposed step size: 0.0000398707 New energy: -10089.8745335881 LBFGS step = 0.000039871 Function value and RMS = -10089.8745335881 0.0000107963 after 7977 LBFGS steps Proposed step size: 0.0000488223 New energy: -10089.8745335536 LBFGS step = 0.000048822 Function value and RMS = -10089.8745335536 0.0000115692 after 7978 LBFGS steps Proposed step size: 0.0001228850 New energy: -10089.8745335881 LBFGS step = 0.000122885 Function value and RMS = -10089.8745335881 0.0000551469 after 7979 LBFGS steps Proposed step size: 0.0000131596 New energy: -10089.8745335992 LBFGS step = 0.000013160 Function value and RMS = -10089.8745335992 0.0000108579 after 7980 LBFGS steps Proposed step size: 0.0000057643 New energy: -10089.8745336067 LBFGS step = 0.000005764 Function value and RMS = -10089.8745336067 0.0000077015 after 7981 LBFGS steps Proposed step size: 0.0000221399 New energy: -10089.8745335694 LBFGS step = 0.000022140 Function value and RMS = -10089.8745335694 0.0000095941 after 7982 LBFGS steps Proposed step size: 0.0000412484 New energy: -10089.8745334977 LBFGS step = 0.000041248 Function value and RMS = -10089.8745334977 0.0000163558 after 7983 LBFGS steps Proposed step size: 0.0000774372 New energy: -10089.8745335517 LBFGS step = 0.000077437 Function value and RMS = -10089.8745335517 0.0000120055 after 7984 LBFGS steps Proposed step size: 0.0000246469 New energy: -10089.8745335704 LBFGS step = 0.000024647 Function value and RMS = -10089.8745335704 0.0000086090 after 7985 LBFGS steps Proposed step size: 0.0000358923 New energy: -10089.8745335909 LBFGS step = 0.000035892 Function value and RMS = -10089.8745335909 0.0000118208 after 7986 LBFGS steps Proposed step size: 0.0000268480 New energy: -10089.8745335871 LBFGS step = 0.000026848 Function value and RMS = -10089.8745335871 0.0000153528 after 7987 LBFGS steps Proposed step size: 0.0000153417 New energy: -10089.8745336039 LBFGS step = 0.000015342 Function value and RMS = -10089.8745336039 0.0000111206 after 7988 LBFGS steps Proposed step size: 0.0000421392 New energy: -10089.8745335853 LBFGS step = 0.000042139 Function value and RMS = -10089.8745335853 0.0000134735 after 7989 LBFGS steps Proposed step size: 0.0000266551 New energy: -10089.8745336225 LBFGS step = 0.000026655 Function value and RMS = -10089.8745336225 0.0000158351 after 7990 LBFGS steps Proposed step size: 0.0000060684 New energy: -10089.8745336095 LBFGS step = 0.000006068 Function value and RMS = -10089.8745336095 0.0000113499 after 7991 LBFGS steps Proposed step size: 0.0000498911 New energy: -10089.8745334875 LBFGS step = 0.000049891 Function value and RMS = -10089.8745334875 0.0000092788 after 7992 LBFGS steps Proposed step size: 0.0000238793 New energy: -10089.8745336067 LBFGS step = 0.000023879 Function value and RMS = -10089.8745336067 0.0000111967 after 7993 LBFGS steps Proposed step size: 0.0000622065 New energy: -10089.8745336477 LBFGS step = 0.000062206 Function value and RMS = -10089.8745336477 0.0000104973 after 7994 LBFGS steps Proposed step size: 0.0000461231 New energy: -10089.8745335927 LBFGS step = 0.000046123 Function value and RMS = -10089.8745335927 0.0000272386 after 7995 LBFGS steps Proposed step size: 0.0000119018 New energy: -10089.8745336151 LBFGS step = 0.000011902 Function value and RMS = -10089.8745336151 0.0000105450 after 7996 LBFGS steps Proposed step size: 0.0000013233 New energy: -10089.8745335964 LBFGS step = 0.000001323 Function value and RMS = -10089.8745335964 0.0000071060 after 7997 LBFGS steps Proposed step size: 0.0000176428 New energy: -10089.8745335722 LBFGS step = 0.000017643 Function value and RMS = -10089.8745335722 0.0000092949 after 7998 LBFGS steps Proposed step size: 0.0000356930 New energy: -10089.8745335843 LBFGS step = 0.000035693 Function value and RMS = -10089.8745335843 0.0000101749 after 7999 LBFGS steps Proposed step size: 0.0000696784 New energy: -10089.8745336048 LBFGS step = 0.000069678 Function value and RMS = -10089.8745336048 0.0000490101 after 8000 LBFGS steps Proposed step size: 0.0000048837 New energy: -10089.8745335769 LBFGS step = 0.000004884 Function value and RMS = -10089.8745335769 0.0000094666 after 8001 LBFGS steps Proposed step size: 0.0000064884 New energy: -10089.8745336076 LBFGS step = 0.000006488 Function value and RMS = -10089.8745336076 0.0000067381 after 8002 LBFGS steps Proposed step size: 0.0000264198 New energy: -10089.8745335937 LBFGS step = 0.000026420 Function value and RMS = -10089.8745335937 0.0000087310 after 8003 LBFGS steps Proposed step size: 0.0000310342 New energy: -10089.8745336086 LBFGS step = 0.000031034 Function value and RMS = -10089.8745336086 0.0000110816 after 8004 LBFGS steps Proposed step size: 0.0000689796 New energy: -10089.8745335946 LBFGS step = 0.000068980 Function value and RMS = -10089.8745335946 0.0000219280 after 8005 LBFGS steps Proposed step size: 0.0000046147 New energy: -10089.8745336104 LBFGS step = 0.000004615 Function value and RMS = -10089.8745336104 0.0000079490 after 8006 LBFGS steps Proposed step size: 0.0000015825 New energy: -10089.8745336020 LBFGS step = 0.000001583 Function value and RMS = -10089.8745336020 0.0000083507 after 8007 LBFGS steps Proposed step size: 0.0000153501 New energy: -10089.8745336141 LBFGS step = 0.000015350 Function value and RMS = -10089.8745336141 0.0000111155 after 8008 LBFGS steps Proposed step size: 0.0000577395 New energy: -10089.8745336356 LBFGS step = 0.000057739 Function value and RMS = -10089.8745336356 0.0000310197 after 8009 LBFGS steps Proposed step size: 0.0000092913 New energy: -10089.8745335853 LBFGS step = 0.000009291 Function value and RMS = -10089.8745335853 0.0000098864 after 8010 LBFGS steps Proposed step size: 0.0000178893 New energy: -10089.8745336160 LBFGS step = 0.000017889 Function value and RMS = -10089.8745336160 0.0000074187 after 8011 LBFGS steps Proposed step size: 0.0000327944 New energy: -10089.8745336346 LBFGS step = 0.000032794 Function value and RMS = -10089.8745336346 0.0000093524 after 8012 LBFGS steps Proposed step size: 0.0000401281 New energy: -10089.8745335322 LBFGS step = 0.000040128 Function value and RMS = -10089.8745335322 0.0000112973 after 8013 LBFGS steps Proposed step size: 0.0000810095 New energy: -10089.8745335676 LBFGS step = 0.000081009 Function value and RMS = -10089.8745335676 0.0000342073 after 8014 LBFGS steps Proposed step size: 0.0000214382 New energy: -10089.8745336011 LBFGS step = 0.000021438 Function value and RMS = -10089.8745336011 0.0000081295 after 8015 LBFGS steps Proposed step size: 0.0000082284 New energy: -10089.8745335331 LBFGS step = 0.000008228 Function value and RMS = -10089.8745335331 0.0000067593 after 8016 LBFGS steps Proposed step size: 0.0000024548 New energy: -10089.8745335694 LBFGS step = 0.000002455 Function value and RMS = -10089.8745335694 0.0000087485 after 8017 LBFGS steps Proposed step size: 0.0000238122 New energy: -10089.8745335545 LBFGS step = 0.000023812 Function value and RMS = -10089.8745335545 0.0000139769 after 8018 LBFGS steps Proposed step size: 0.0000447797 New energy: -10089.8745335974 LBFGS step = 0.000044780 Function value and RMS = -10089.8745335974 0.0000112095 after 8019 LBFGS steps Proposed step size: 0.0000234931 New energy: -10089.8745335629 LBFGS step = 0.000023493 Function value and RMS = -10089.8745335629 0.0000073172 after 8020 LBFGS steps Proposed step size: 0.0000402833 New energy: -10089.8745336812 LBFGS step = 0.000040283 Function value and RMS = -10089.8745336812 0.0000099976 after 8021 LBFGS steps Proposed step size: 0.0000228330 New energy: -10089.8745336132 LBFGS step = 0.000022833 Function value and RMS = -10089.8745336132 0.0000144624 after 8022 LBFGS steps Proposed step size: 0.0000103199 New energy: -10089.8745335648 LBFGS step = 0.000010320 Function value and RMS = -10089.8745335648 0.0000101746 after 8023 LBFGS steps Proposed step size: 0.0000165902 New energy: -10089.8745335974 LBFGS step = 0.000016590 Function value and RMS = -10089.8745335974 0.0000086116 after 8024 LBFGS steps Proposed step size: 0.0000149615 New energy: -10089.8745335955 LBFGS step = 0.000014962 Function value and RMS = -10089.8745335955 0.0000132757 after 8025 LBFGS steps Proposed step size: 0.0000114547 New energy: -10089.8745335825 LBFGS step = 0.000011455 Function value and RMS = -10089.8745335825 0.0000105397 after 8026 LBFGS steps Proposed step size: 0.0000430546 New energy: -10089.8745335564 LBFGS step = 0.000043055 Function value and RMS = -10089.8745335564 0.0000097231 after 8027 LBFGS steps Proposed step size: 0.0000322289 New energy: -10089.8745336188 LBFGS step = 0.000032229 Function value and RMS = -10089.8745336188 0.0000176096 after 8028 LBFGS steps Proposed step size: 0.0000012382 New energy: -10089.8745336030 LBFGS step = 0.000001238 Function value and RMS = -10089.8745336030 0.0000090265 after 8029 LBFGS steps Proposed step size: 0.0000092831 New energy: -10089.8745336235 LBFGS step = 0.000009283 Function value and RMS = -10089.8745336235 0.0000074618 after 8030 LBFGS steps Proposed step size: 0.0000177709 New energy: -10089.8745336384 LBFGS step = 0.000017771 Function value and RMS = -10089.8745336384 0.0000099225 after 8031 LBFGS steps Proposed step size: 0.0000286195 New energy: -10089.8745336263 LBFGS step = 0.000028619 Function value and RMS = -10089.8745336263 0.0000103002 after 8032 LBFGS steps Proposed step size: 0.0000754086 New energy: -10089.8745336169 LBFGS step = 0.000075409 Function value and RMS = -10089.8745336169 0.0000450161 after 8033 LBFGS steps Proposed step size: 0.0000094786 New energy: -10089.8745336104 LBFGS step = 0.000009479 Function value and RMS = -10089.8745336104 0.0000096144 after 8034 LBFGS steps Proposed step size: 0.0000027825 New energy: -10089.8745336188 LBFGS step = 0.000002782 Function value and RMS = -10089.8745336188 0.0000061682 after 8035 LBFGS steps Proposed step size: 0.0000223330 New energy: -10089.8745335005 LBFGS step = 0.000022333 Function value and RMS = -10089.8745335005 0.0000079141 after 8036 LBFGS steps Proposed step size: 0.0000274835 New energy: -10089.8745335648 LBFGS step = 0.000027483 Function value and RMS = -10089.8745335648 0.0000093752 after 8037 LBFGS steps Proposed step size: 0.0000894495 New energy: -10089.8745335471 LBFGS step = 0.000089449 Function value and RMS = -10089.8745335471 0.0000338776 after 8038 LBFGS steps Proposed step size: 0.0000168614 New energy: -10089.8745335881 LBFGS step = 0.000016861 Function value and RMS = -10089.8745335881 0.0000074201 after 8039 LBFGS steps Proposed step size: 0.0000008652 New energy: -10089.8745336160 LBFGS step = 0.000000865 Function value and RMS = -10089.8745336160 0.0000066649 after 8040 LBFGS steps Proposed step size: 0.0000189207 New energy: -10089.8745336290 LBFGS step = 0.000018921 Function value and RMS = -10089.8745336290 0.0000092105 after 8041 LBFGS steps Proposed step size: 0.0000432718 New energy: -10089.8745335834 LBFGS step = 0.000043272 Function value and RMS = -10089.8745335834 0.0000261861 after 8042 LBFGS steps Proposed step size: 0.0000114223 New energy: -10089.8745336207 LBFGS step = 0.000011422 Function value and RMS = -10089.8745336207 0.0000089823 after 8043 LBFGS steps Proposed step size: 0.0000160914 New energy: -10089.8745336309 LBFGS step = 0.000016091 Function value and RMS = -10089.8745336309 0.0000066585 after 8044 LBFGS steps Proposed step size: 0.0000295281 New energy: -10089.8745336011 LBFGS step = 0.000029528 Function value and RMS = -10089.8745336011 0.0000085398 after 8045 LBFGS steps Proposed step size: 0.0000378450 New energy: -10089.8745336533 LBFGS step = 0.000037845 Function value and RMS = -10089.8745336533 0.0000109189 after 8046 LBFGS steps Proposed step size: 0.0000806874 New energy: -10089.8745335853 LBFGS step = 0.000080687 Function value and RMS = -10089.8745335853 0.0000243347 after 8047 LBFGS steps Proposed step size: 0.0000164802 New energy: -10089.8745336086 LBFGS step = 0.000016480 Function value and RMS = -10089.8745336086 0.0000075749 after 8048 LBFGS steps Proposed step size: 0.0000072257 New energy: -10089.8745335229 LBFGS step = 0.000007226 Function value and RMS = -10089.8745335229 0.0000072825 after 8049 LBFGS steps Proposed step size: 0.0000069502 New energy: -10089.8745336384 LBFGS step = 0.000006950 Function value and RMS = -10089.8745336384 0.0000093487 after 8050 LBFGS steps Proposed step size: 0.0000343479 New energy: -10089.8745335937 LBFGS step = 0.000034348 Function value and RMS = -10089.8745335937 0.0000219181 after 8051 LBFGS steps Proposed step size: 0.0000228424 New energy: -10089.8745336188 LBFGS step = 0.000022842 Function value and RMS = -10089.8745336188 0.0000088336 after 8052 LBFGS steps Proposed step size: 0.0000245497 New energy: -10089.8745336113 LBFGS step = 0.000024550 Function value and RMS = -10089.8745336113 0.0000066109 after 8053 LBFGS steps Proposed step size: 0.0000287587 New energy: -10089.8745335806 LBFGS step = 0.000028759 Function value and RMS = -10089.8745335806 0.0000082558 after 8054 LBFGS steps Proposed step size: 0.0000321850 New energy: -10089.8745335955 LBFGS step = 0.000032185 Function value and RMS = -10089.8745335955 0.0000100484 after 8055 LBFGS steps Proposed step size: 0.0000682360 New energy: -10089.8745335881 LBFGS step = 0.000068236 Function value and RMS = -10089.8745335881 0.0000310573 after 8056 LBFGS steps Proposed step size: 0.0000215851 New energy: -10089.8745336272 LBFGS step = 0.000021585 Function value and RMS = -10089.8745336272 0.0000078834 after 8057 LBFGS steps Proposed step size: 0.0000092859 New energy: -10089.8745336588 LBFGS step = 0.000009286 Function value and RMS = -10089.8745336588 0.0000062912 after 8058 LBFGS steps Proposed step size: 0.0000019005 New energy: -10089.8745336430 LBFGS step = 0.000001901 Function value and RMS = -10089.8745336430 0.0000082816 after 8059 LBFGS steps Proposed step size: 0.0000217890 New energy: -10089.8745335741 LBFGS step = 0.000021789 Function value and RMS = -10089.8745335741 0.0000110539 after 8060 LBFGS steps Proposed step size: 0.0000644505 New energy: -10089.8745335704 LBFGS step = 0.000064451 Function value and RMS = -10089.8745335704 0.0000228568 after 8061 LBFGS steps Proposed step size: 0.0000132218 New energy: -10089.8745336076 LBFGS step = 0.000013222 Function value and RMS = -10089.8745336076 0.0000073494 after 8062 LBFGS steps Proposed step size: 0.0000140236 New energy: -10089.8745336272 LBFGS step = 0.000014024 Function value and RMS = -10089.8745336272 0.0000067421 after 8063 LBFGS steps Proposed step size: 0.0000251707 New energy: -10089.8745335545 LBFGS step = 0.000025171 Function value and RMS = -10089.8745335545 0.0000085819 after 8064 LBFGS steps Proposed step size: 0.0000358133 New energy: -10089.8745335042 LBFGS step = 0.000035813 Function value and RMS = -10089.8745335042 0.0000172169 after 8065 LBFGS steps Proposed step size: 0.0000180174 New energy: -10089.8745335881 LBFGS step = 0.000018017 Function value and RMS = -10089.8745335881 0.0000082512 after 8066 LBFGS steps Proposed step size: 0.0000034754 New energy: -10089.8745335657 LBFGS step = 0.000003475 Function value and RMS = -10089.8745335657 0.0000069152 after 8067 LBFGS steps Proposed step size: 0.0000075081 New energy: -10089.8745336095 LBFGS step = 0.000007508 Function value and RMS = -10089.8745336095 0.0000090634 after 8068 LBFGS steps Proposed step size: 0.0000246509 New energy: -10089.8745336020 LBFGS step = 0.000024651 Function value and RMS = -10089.8745336020 0.0000153332 after 8069 LBFGS steps Proposed step size: 0.0000228604 New energy: -10089.8745335611 LBFGS step = 0.000022860 Function value and RMS = -10089.8745335611 0.0000093050 after 8070 LBFGS steps Proposed step size: 0.0000299540 New energy: -10089.8745336179 LBFGS step = 0.000029954 Function value and RMS = -10089.8745336179 0.0000074545 after 8071 LBFGS steps Proposed step size: 0.0000308893 New energy: -10089.8745335974 LBFGS step = 0.000030889 Function value and RMS = -10089.8745335974 0.0000112246 after 8072 LBFGS steps Proposed step size: 0.0000302021 New energy: -10089.8745336160 LBFGS step = 0.000030202 Function value and RMS = -10089.8745336160 0.0000109178 after 8073 LBFGS steps Proposed step size: 0.0000106385 New energy: -10089.8745335713 LBFGS step = 0.000010638 Function value and RMS = -10089.8745335713 0.0000082508 after 8074 LBFGS steps Proposed step size: 0.0000159064 New energy: -10089.8745335387 LBFGS step = 0.000015906 Function value and RMS = -10089.8745335387 0.0000122317 after 8075 LBFGS steps Proposed step size: 0.0000114090 New energy: -10089.8745336095 LBFGS step = 0.000011409 Function value and RMS = -10089.8745336095 0.0000120218 after 8076 LBFGS steps Proposed step size: 0.0000059615 New energy: -10089.8745335722 LBFGS step = 0.000005962 Function value and RMS = -10089.8745335722 0.0000096388 after 8077 LBFGS steps Proposed step size: 0.0000431273 New energy: -10089.8745335881 LBFGS step = 0.000043127 Function value and RMS = -10089.8745335881 0.0000124548 after 8078 LBFGS steps Proposed step size: 0.0000342586 New energy: -10089.8745336020 LBFGS step = 0.000034259 Function value and RMS = -10089.8745336020 0.0000170521 after 8079 LBFGS steps Proposed step size: 0.0000003874 New energy: -10089.8745336263 LBFGS step = 0.000000387 Function value and RMS = -10089.8745336263 0.0000090594 after 8080 LBFGS steps Proposed step size: 0.0000128383 New energy: -10089.8745335490 LBFGS step = 0.000012838 Function value and RMS = -10089.8745335490 0.0000068500 after 8081 LBFGS steps Proposed step size: 0.0000212029 New energy: -10089.8745335890 LBFGS step = 0.000021203 Function value and RMS = -10089.8745335890 0.0000096215 after 8082 LBFGS steps Proposed step size: 0.0000291492 New energy: -10089.8745336449 LBFGS step = 0.000029149 Function value and RMS = -10089.8745336449 0.0000102255 after 8083 LBFGS steps Proposed step size: 0.0000984629 New energy: -10089.8745337073 LBFGS step = 0.000098463 Function value and RMS = -10089.8745337073 0.0000551042 after 8084 LBFGS steps Proposed step size: 0.0000413060 New energy: -10089.8745336412 LBFGS step = 0.000041306 Function value and RMS = -10089.8745336412 0.0000083742 after 8085 LBFGS steps Proposed step size: 0.0000005946 New energy: -10089.8745336421 LBFGS step = 0.000000595 Function value and RMS = -10089.8745336421 0.0000060417 after 8086 LBFGS steps Proposed step size: 0.0000171833 New energy: -10089.8745336207 LBFGS step = 0.000017183 Function value and RMS = -10089.8745336207 0.0000073380 after 8087 LBFGS steps Proposed step size: 0.0000190387 New energy: -10089.8745335992 LBFGS step = 0.000019039 Function value and RMS = -10089.8745335992 0.0000103995 after 8088 LBFGS steps Proposed step size: 0.0000443289 New energy: -10089.8745335639 LBFGS step = 0.000044329 Function value and RMS = -10089.8745335639 0.0000089068 after 8089 LBFGS steps Proposed step size: 0.0000227075 New energy: -10089.8745335685 LBFGS step = 0.000022707 Function value and RMS = -10089.8745335685 0.0000103639 after 8090 LBFGS steps Proposed step size: 0.0000170142 New energy: -10089.8745335946 LBFGS step = 0.000017014 Function value and RMS = -10089.8745335946 0.0000088533 after 8091 LBFGS steps Proposed step size: 0.0000147627 New energy: -10089.8745335871 LBFGS step = 0.000014763 Function value and RMS = -10089.8745335871 0.0000090770 after 8092 LBFGS steps Proposed step size: 0.0000300349 New energy: -10089.8745336002 LBFGS step = 0.000030035 Function value and RMS = -10089.8745336002 0.0000143832 after 8093 LBFGS steps Proposed step size: 0.0000112393 New energy: -10089.8745336318 LBFGS step = 0.000011239 Function value and RMS = -10089.8745336318 0.0000078194 after 8094 LBFGS steps Proposed step size: 0.0000143761 New energy: -10089.8745336467 LBFGS step = 0.000014376 Function value and RMS = -10089.8745336467 0.0000080377 after 8095 LBFGS steps Proposed step size: 0.0000214889 New energy: -10089.8745336616 LBFGS step = 0.000021489 Function value and RMS = -10089.8745336616 0.0000095476 after 8096 LBFGS steps Proposed step size: 0.0000515344 New energy: -10089.8745337008 LBFGS step = 0.000051534 Function value and RMS = -10089.8745337008 0.0000229781 after 8097 LBFGS steps Proposed step size: 0.0000022376 New energy: -10089.8745336030 LBFGS step = 0.000002238 Function value and RMS = -10089.8745336030 0.0000079911 after 8098 LBFGS steps Proposed step size: 0.0000038825 New energy: -10089.8745336011 LBFGS step = 0.000003882 Function value and RMS = -10089.8745336011 0.0000067561 after 8099 LBFGS steps Proposed step size: 0.0000136266 New energy: -10089.8745336216 LBFGS step = 0.000013627 Function value and RMS = -10089.8745336216 0.0000085833 after 8100 LBFGS steps Proposed step size: 0.0000278632 New energy: -10089.8745336039 LBFGS step = 0.000027863 Function value and RMS = -10089.8745336039 0.0000111033 after 8101 LBFGS steps Proposed step size: 0.0000615705 New energy: -10089.8745336039 LBFGS step = 0.000061571 Function value and RMS = -10089.8745336039 0.0000227265 after 8102 LBFGS steps Proposed step size: 0.0000050121 New energy: -10089.8745335657 LBFGS step = 0.000005012 Function value and RMS = -10089.8745335657 0.0000070629 after 8103 LBFGS steps Proposed step size: 0.0000019581 New energy: -10089.8745335769 LBFGS step = 0.000001958 Function value and RMS = -10089.8745335769 0.0000065956 after 8104 LBFGS steps Proposed step size: 0.0000134995 New energy: -10089.8745336458 LBFGS step = 0.000013500 Function value and RMS = -10089.8745336458 0.0000084593 after 8105 LBFGS steps Proposed step size: 0.0000263907 New energy: -10089.8745336151 LBFGS step = 0.000026391 Function value and RMS = -10089.8745336151 0.0000140058 after 8106 LBFGS steps Proposed step size: 0.0000337812 New energy: -10089.8745335806 LBFGS step = 0.000033781 Function value and RMS = -10089.8745335806 0.0000083343 after 8107 LBFGS steps Proposed step size: 0.0000126294 New energy: -10089.8745336514 LBFGS step = 0.000012629 Function value and RMS = -10089.8745336514 0.0000063592 after 8108 LBFGS steps Proposed step size: 0.0000202801 New energy: -10089.8745335964 LBFGS step = 0.000020280 Function value and RMS = -10089.8745335964 0.0000113310 after 8109 LBFGS steps Proposed step size: 0.0000185762 New energy: -10089.8745335750 LBFGS step = 0.000018576 Function value and RMS = -10089.8745335750 0.0000109306 after 8110 LBFGS steps Proposed step size: 0.0000081502 New energy: -10089.8745336244 LBFGS step = 0.000008150 Function value and RMS = -10089.8745336244 0.0000082599 after 8111 LBFGS steps Proposed step size: 0.0000252672 New energy: -10089.8745336309 LBFGS step = 0.000025267 Function value and RMS = -10089.8745336309 0.0000093360 after 8112 LBFGS steps Proposed step size: 0.0000220804 New energy: -10089.8745335797 LBFGS step = 0.000022080 Function value and RMS = -10089.8745335797 0.0000147571 after 8113 LBFGS steps Proposed step size: 0.0000013917 New energy: -10089.8745336086 LBFGS step = 0.000001392 Function value and RMS = -10089.8745336086 0.0000088737 after 8114 LBFGS steps Proposed step size: 0.0000135592 New energy: -10089.8745336896 LBFGS step = 0.000013559 Function value and RMS = -10089.8745336896 0.0000064321 after 8115 LBFGS steps Proposed step size: 0.0000126172 New energy: -10089.8745336076 LBFGS step = 0.000012617 Function value and RMS = -10089.8745336076 0.0000073938 after 8116 LBFGS steps Proposed step size: 0.0000285318 New energy: -10089.8745336030 LBFGS step = 0.000028532 Function value and RMS = -10089.8745336030 0.0000094061 after 8117 LBFGS steps Proposed step size: 0.0000526889 New energy: -10089.8745336058 LBFGS step = 0.000052689 Function value and RMS = -10089.8745336058 0.0000377715 after 8118 LBFGS steps Proposed step size: 0.0000180062 New energy: -10089.8745336495 LBFGS step = 0.000018006 Function value and RMS = -10089.8745336495 0.0000063116 after 8119 LBFGS steps Proposed step size: 0.0000012566 New energy: -10089.8745336523 LBFGS step = 0.000001257 Function value and RMS = -10089.8745336523 0.0000053362 after 8120 LBFGS steps Proposed step size: 0.0000079281 New energy: -10089.8745336160 LBFGS step = 0.000007928 Function value and RMS = -10089.8745336160 0.0000076769 after 8121 LBFGS steps Proposed step size: 0.0000207211 New energy: -10089.8745336132 LBFGS step = 0.000020721 Function value and RMS = -10089.8745336132 0.0000170665 after 8122 LBFGS steps Proposed step size: 0.0000084190 New energy: -10089.8745335797 LBFGS step = 0.000008419 Function value and RMS = -10089.8745335797 0.0000081449 after 8123 LBFGS steps Proposed step size: 0.0000160123 New energy: -10089.8745335732 LBFGS step = 0.000016012 Function value and RMS = -10089.8745335732 0.0000060911 after 8124 LBFGS steps Proposed step size: 0.0000151259 New energy: -10089.8745336533 LBFGS step = 0.000015126 Function value and RMS = -10089.8745336533 0.0000071960 after 8125 LBFGS steps Proposed step size: 0.0000237547 New energy: -10089.8745336318 LBFGS step = 0.000023755 Function value and RMS = -10089.8745336318 0.0000106935 after 8126 LBFGS steps Proposed step size: 0.0000456242 New energy: -10089.8745336290 LBFGS step = 0.000045624 Function value and RMS = -10089.8745336290 0.0000184454 after 8127 LBFGS steps Proposed step size: 0.0000097945 New energy: -10089.8745336113 LBFGS step = 0.000009794 Function value and RMS = -10089.8745336113 0.0000064521 after 8128 LBFGS steps Proposed step size: 0.0000038593 New energy: -10089.8745336058 LBFGS step = 0.000003859 Function value and RMS = -10089.8745336058 0.0000065976 after 8129 LBFGS steps Proposed step size: 0.0000064769 New energy: -10089.8745336812 LBFGS step = 0.000006477 Function value and RMS = -10089.8745336812 0.0000083772 after 8130 LBFGS steps Proposed step size: 0.0000308327 New energy: -10089.8745336495 LBFGS step = 0.000030833 Function value and RMS = -10089.8745336495 0.0000167891 after 8131 LBFGS steps Proposed step size: 0.0000297437 New energy: -10089.8745335853 LBFGS step = 0.000029744 Function value and RMS = -10089.8745335853 0.0000084252 after 8132 LBFGS steps Proposed step size: 0.0000162931 New energy: -10089.8745336169 LBFGS step = 0.000016293 Function value and RMS = -10089.8745336169 0.0000060653 after 8133 LBFGS steps Proposed step size: 0.0000249610 New energy: -10089.8745336374 LBFGS step = 0.000024961 Function value and RMS = -10089.8745336374 0.0000083516 after 8134 LBFGS steps Proposed step size: 0.0000218479 New energy: -10089.8745336384 LBFGS step = 0.000021848 Function value and RMS = -10089.8745336384 0.0000126852 after 8135 LBFGS steps Proposed step size: 0.0000089204 New energy: -10089.8745335899 LBFGS step = 0.000008920 Function value and RMS = -10089.8745335899 0.0000086811 after 8136 LBFGS steps Proposed step size: 0.0000144890 New energy: -10089.8745335704 LBFGS step = 0.000014489 Function value and RMS = -10089.8745335704 0.0000069572 after 8137 LBFGS steps Proposed step size: 0.0000100317 New energy: -10089.8745336253 LBFGS step = 0.000010032 Function value and RMS = -10089.8745336253 0.0000095386 after 8138 LBFGS steps Proposed step size: 0.0000131432 New energy: -10089.8745336169 LBFGS step = 0.000013143 Function value and RMS = -10089.8745336169 0.0000087004 after 8139 LBFGS steps Proposed step size: 0.0000417150 New energy: -10089.8745336421 LBFGS step = 0.000041715 Function value and RMS = -10089.8745336421 0.0000156896 after 8140 LBFGS steps Proposed step size: 0.0000282393 New energy: -10089.8745335918 LBFGS step = 0.000028239 Function value and RMS = -10089.8745335918 0.0000079653 after 8141 LBFGS steps Proposed step size: 0.0000013480 New energy: -10089.8745336402 LBFGS step = 0.000001348 Function value and RMS = -10089.8745336402 0.0000061277 after 8142 LBFGS steps Proposed step size: 0.0000093059 New energy: -10089.8745336458 LBFGS step = 0.000009306 Function value and RMS = -10089.8745336458 0.0000079041 after 8143 LBFGS steps Proposed step size: 0.0000313316 New energy: -10089.8745336123 LBFGS step = 0.000031332 Function value and RMS = -10089.8745336123 0.0000163998 after 8144 LBFGS steps Proposed step size: 0.0000005888 New energy: -10089.8745336020 LBFGS step = 0.000000589 Function value and RMS = -10089.8745336020 0.0000065635 after 8145 LBFGS steps Proposed step size: 0.0000090171 New energy: -10089.8745335620 LBFGS step = 0.000009017 Function value and RMS = -10089.8745335620 0.0000051079 after 8146 LBFGS steps Proposed step size: 0.0000164260 New energy: -10089.8745336011 LBFGS step = 0.000016426 Function value and RMS = -10089.8745336011 0.0000067481 after 8147 LBFGS steps Proposed step size: 0.0000238507 New energy: -10089.8745335881 LBFGS step = 0.000023851 Function value and RMS = -10089.8745335881 0.0000086843 after 8148 LBFGS steps Proposed step size: 0.0000515368 New energy: -10089.8745336570 LBFGS step = 0.000051537 Function value and RMS = -10089.8745336570 0.0000219256 after 8149 LBFGS steps Proposed step size: 0.0000128099 New energy: -10089.8745335098 LBFGS step = 0.000012810 Function value and RMS = -10089.8745335098 0.0000057656 after 8150 LBFGS steps Proposed step size: 0.0000032711 New energy: -10089.8745335527 LBFGS step = 0.000003271 Function value and RMS = -10089.8745335527 0.0000051257 after 8151 LBFGS steps Proposed step size: 0.0000049979 New energy: -10089.8745336458 LBFGS step = 0.000004998 Function value and RMS = -10089.8745336458 0.0000066836 after 8152 LBFGS steps Proposed step size: 0.0000184004 New energy: -10089.8745335815 LBFGS step = 0.000018400 Function value and RMS = -10089.8745335815 0.0000110778 after 8153 LBFGS steps Proposed step size: 0.0000307835 New energy: -10089.8745335853 LBFGS step = 0.000030784 Function value and RMS = -10089.8745335853 0.0000076025 after 8154 LBFGS steps Proposed step size: 0.0000152710 New energy: -10089.8745335760 LBFGS step = 0.000015271 Function value and RMS = -10089.8745335760 0.0000055271 after 8155 LBFGS steps Proposed step size: 0.0000264045 New energy: -10089.8745336495 LBFGS step = 0.000026405 Function value and RMS = -10089.8745336495 0.0000092665 after 8156 LBFGS steps Proposed step size: 0.0000099672 New energy: -10089.8745336337 LBFGS step = 0.000009967 Function value and RMS = -10089.8745336337 0.0000092355 after 8157 LBFGS steps Proposed step size: 0.0000014599 New energy: -10089.8745335899 LBFGS step = 0.000001460 Function value and RMS = -10089.8745335899 0.0000069710 after 8158 LBFGS steps Proposed step size: 0.0000098418 New energy: -10089.8745335676 LBFGS step = 0.000009842 Function value and RMS = -10089.8745335676 0.0000080559 after 8159 LBFGS steps Proposed step size: 0.0000117454 New energy: -10089.8745337036 LBFGS step = 0.000011745 Function value and RMS = -10089.8745337036 0.0000105796 after 8160 LBFGS steps Proposed step size: 0.0000064849 New energy: -10089.8745336421 LBFGS step = 0.000006485 Function value and RMS = -10089.8745336421 0.0000076833 after 8161 LBFGS steps Proposed step size: 0.0000317672 New energy: -10089.8745336654 LBFGS step = 0.000031767 Function value and RMS = -10089.8745336654 0.0000063898 after 8162 LBFGS steps Proposed step size: 0.0000101964 New energy: -10089.8745335406 LBFGS step = 0.000010196 Function value and RMS = -10089.8745335406 0.0000077477 after 8163 LBFGS steps Proposed step size: 0.0000194979 New energy: -10089.8745335368 LBFGS step = 0.000019498 Function value and RMS = -10089.8745335368 0.0000069852 after 8164 LBFGS steps Proposed step size: 0.0000359644 New energy: -10089.8745336458 LBFGS step = 0.000035964 Function value and RMS = -10089.8745336458 0.0000219774 after 8165 LBFGS steps Proposed step size: 0.0000018934 New energy: -10089.8745336337 LBFGS step = 0.000001893 Function value and RMS = -10089.8745336337 0.0000073419 after 8166 LBFGS steps Proposed step size: 0.0000011408 New energy: -10089.8745335648 LBFGS step = 0.000001141 Function value and RMS = -10089.8745335648 0.0000050128 after 8167 LBFGS steps Proposed step size: 0.0000107227 New energy: -10089.8745336067 LBFGS step = 0.000010723 Function value and RMS = -10089.8745336067 0.0000065444 after 8168 LBFGS steps Proposed step size: 0.0000191413 New energy: -10089.8745336402 LBFGS step = 0.000019141 Function value and RMS = -10089.8745336402 0.0000094481 after 8169 LBFGS steps Proposed step size: 0.0000422826 New energy: -10089.8745336514 LBFGS step = 0.000042283 Function value and RMS = -10089.8745336514 0.0000123509 after 8170 LBFGS steps Proposed step size: 0.0000042010 New energy: -10089.8745336151 LBFGS step = 0.000004201 Function value and RMS = -10089.8745336151 0.0000056794 after 8171 LBFGS steps Proposed step size: 0.0000039477 New energy: -10089.8745335983 LBFGS step = 0.000003948 Function value and RMS = -10089.8745335983 0.0000064649 after 8172 LBFGS steps Proposed step size: 0.0000104364 New energy: -10089.8745336253 LBFGS step = 0.000010436 Function value and RMS = -10089.8745336253 0.0000080159 after 8173 LBFGS steps Proposed step size: 0.0000317009 New energy: -10089.8745336821 LBFGS step = 0.000031701 Function value and RMS = -10089.8745336821 0.0000190843 after 8174 LBFGS steps Proposed step size: 0.0000079148 New energy: -10089.8745336039 LBFGS step = 0.000007915 Function value and RMS = -10089.8745336039 0.0000067781 after 8175 LBFGS steps Proposed step size: 0.0000082356 New energy: -10089.8745336505 LBFGS step = 0.000008236 Function value and RMS = -10089.8745336505 0.0000056277 after 8176 LBFGS steps Proposed step size: 0.0000169082 New energy: -10089.8745336188 LBFGS step = 0.000016908 Function value and RMS = -10089.8745336188 0.0000069879 after 8177 LBFGS steps Proposed step size: 0.0000251405 New energy: -10089.8745336030 LBFGS step = 0.000025140 Function value and RMS = -10089.8745336030 0.0000105870 after 8178 LBFGS steps Proposed step size: 0.0000372215 New energy: -10089.8745336086 LBFGS step = 0.000037221 Function value and RMS = -10089.8745336086 0.0000086559 after 8179 LBFGS steps Proposed step size: 0.0000064095 New energy: -10089.8745335927 LBFGS step = 0.000006409 Function value and RMS = -10089.8745335927 0.0000058669 after 8180 LBFGS steps Proposed step size: 0.0000076366 New energy: -10089.8745336616 LBFGS step = 0.000007637 Function value and RMS = -10089.8745336616 0.0000078059 after 8181 LBFGS steps Proposed step size: 0.0000106880 New energy: -10089.8745335527 LBFGS step = 0.000010688 Function value and RMS = -10089.8745335527 0.0000107857 after 8182 LBFGS steps Proposed step size: 0.0000108219 New energy: -10089.8745336616 LBFGS step = 0.000010822 Function value and RMS = -10089.8745336616 0.0000078216 after 8183 LBFGS steps Proposed step size: 0.0000295518 New energy: -10089.8745336272 LBFGS step = 0.000029552 Function value and RMS = -10089.8745336272 0.0000084869 after 8184 LBFGS steps Proposed step size: 0.0000182318 New energy: -10089.8745336551 LBFGS step = 0.000018232 Function value and RMS = -10089.8745336551 0.0000107957 after 8185 LBFGS steps Proposed step size: 0.0000009978 New energy: -10089.8745336346 LBFGS step = 0.000000998 Function value and RMS = -10089.8745336346 0.0000069135 after 8186 LBFGS steps Proposed step size: 0.0000097712 New energy: -10089.8745335769 LBFGS step = 0.000009771 Function value and RMS = -10089.8745335769 0.0000056814 after 8187 LBFGS steps Proposed step size: 0.0000096837 New energy: -10089.8745336439 LBFGS step = 0.000009684 Function value and RMS = -10089.8745336439 0.0000063571 after 8188 LBFGS steps Proposed step size: 0.0000283595 New energy: -10089.8745335983 LBFGS step = 0.000028359 Function value and RMS = -10089.8745335983 0.0000200611 after 8189 LBFGS steps Proposed step size: 0.0000081630 New energy: -10089.8745336132 LBFGS step = 0.000008163 Function value and RMS = -10089.8745336132 0.0000061026 after 8190 LBFGS steps Proposed step size: 0.0000039642 New energy: -10089.8745335527 LBFGS step = 0.000003964 Function value and RMS = -10089.8745335527 0.0000047773 after 8191 LBFGS steps Proposed step size: 0.0000108794 New energy: -10089.8745335490 LBFGS step = 0.000010879 Function value and RMS = -10089.8745335490 0.0000063023 after 8192 LBFGS steps Proposed step size: 0.0000167134 New energy: -10089.8745335955 LBFGS step = 0.000016713 Function value and RMS = -10089.8745335955 0.0000086695 after 8193 LBFGS steps Proposed step size: 0.0000374781 New energy: -10089.8745335657 LBFGS step = 0.000037478 Function value and RMS = -10089.8745335657 0.0000132773 after 8194 LBFGS steps Proposed step size: 0.0000016462 New energy: -10089.8745335564 LBFGS step = 0.000001646 Function value and RMS = -10089.8745335564 0.0000058769 after 8195 LBFGS steps Proposed step size: 0.0000006347 New energy: -10089.8745335285 LBFGS step = 0.000000635 Function value and RMS = -10089.8745335285 0.0000063043 after 8196 LBFGS steps Proposed step size: 0.0000083580 New energy: -10089.8745335927 LBFGS step = 0.000008358 Function value and RMS = -10089.8745335927 0.0000078522 after 8197 LBFGS steps Proposed step size: 0.0000271262 New energy: -10089.8745335806 LBFGS step = 0.000027126 Function value and RMS = -10089.8745335806 0.0000207588 after 8198 LBFGS steps Proposed step size: 0.0000056832 New energy: -10089.8745336290 LBFGS step = 0.000005683 Function value and RMS = -10089.8745336290 0.0000066769 after 8199 LBFGS steps Proposed step size: 0.0000075572 New energy: -10089.8745335974 LBFGS step = 0.000007557 Function value and RMS = -10089.8745335974 0.0000050338 after 8200 LBFGS steps Proposed step size: 0.0000136325 New energy: -10089.8745335657 LBFGS step = 0.000013633 Function value and RMS = -10089.8745335657 0.0000063711 after 8201 LBFGS steps Proposed step size: 0.0000179248 New energy: -10089.8745336318 LBFGS step = 0.000017925 Function value and RMS = -10089.8745336318 0.0000082345 after 8202 LBFGS steps Proposed step size: 0.0000356789 New energy: -10089.8745336188 LBFGS step = 0.000035679 Function value and RMS = -10089.8745336188 0.0000149183 after 8203 LBFGS steps Proposed step size: 0.0000021759 New energy: -10089.8745336384 LBFGS step = 0.000002176 Function value and RMS = -10089.8745336384 0.0000057681 after 8204 LBFGS steps Proposed step size: 0.0000025170 New energy: -10089.8745335769 LBFGS step = 0.000002517 Function value and RMS = -10089.8745335769 0.0000057099 after 8205 LBFGS steps Proposed step size: 0.0000051802 New energy: -10089.8745336412 LBFGS step = 0.000005180 Function value and RMS = -10089.8745336412 0.0000074405 after 8206 LBFGS steps Proposed step size: 0.0000213295 New energy: -10089.8745336393 LBFGS step = 0.000021330 Function value and RMS = -10089.8745336393 0.0000149616 after 8207 LBFGS steps Proposed step size: 0.0000155358 New energy: -10089.8745336179 LBFGS step = 0.000015536 Function value and RMS = -10089.8745336179 0.0000071616 after 8208 LBFGS steps Proposed step size: 0.0000167190 New energy: -10089.8745336523 LBFGS step = 0.000016719 Function value and RMS = -10089.8745336523 0.0000056170 after 8209 LBFGS steps Proposed step size: 0.0000178744 New energy: -10089.8745335722 LBFGS step = 0.000017874 Function value and RMS = -10089.8745335722 0.0000068968 after 8210 LBFGS steps Proposed step size: 0.0000240467 New energy: -10089.8745336160 LBFGS step = 0.000024047 Function value and RMS = -10089.8745336160 0.0000100558 after 8211 LBFGS steps Proposed step size: 0.0000285545 New energy: -10089.8745335992 LBFGS step = 0.000028555 Function value and RMS = -10089.8745335992 0.0000101926 after 8212 LBFGS steps Proposed step size: 0.0000009840 New energy: -10089.8745336896 LBFGS step = 0.000000984 Function value and RMS = -10089.8745336896 0.0000059708 after 8213 LBFGS steps Proposed step size: 0.0000025394 New energy: -10089.8745336514 LBFGS step = 0.000002539 Function value and RMS = -10089.8745336514 0.0000065470 after 8214 LBFGS steps Proposed step size: 0.0000066503 New energy: -10089.8745336132 LBFGS step = 0.000006650 Function value and RMS = -10089.8745336132 0.0000080003 after 8215 LBFGS steps Proposed step size: 0.0000243378 New energy: -10089.8745336197 LBFGS step = 0.000024338 Function value and RMS = -10089.8745336197 0.0000077063 after 8216 LBFGS steps Proposed step size: 0.0000327704 New energy: -10089.8745336076 LBFGS step = 0.000032770 Function value and RMS = -10089.8745336076 0.0000161227 after 8217 LBFGS steps Proposed step size: 0.0000053914 New energy: -10089.8745336058 LBFGS step = 0.000005391 Function value and RMS = -10089.8745336058 0.0000063408 after 8218 LBFGS steps Proposed step size: 0.0000067007 New energy: -10089.8745335350 LBFGS step = 0.000006701 Function value and RMS = -10089.8745335350 0.0000052950 after 8219 LBFGS steps Proposed step size: 0.0000125121 New energy: -10089.8745336402 LBFGS step = 0.000012512 Function value and RMS = -10089.8745336402 0.0000069484 after 8220 LBFGS steps Proposed step size: 0.0000191811 New energy: -10089.8745336337 LBFGS step = 0.000019181 Function value and RMS = -10089.8745336337 0.0000080635 after 8221 LBFGS steps Proposed step size: 0.0000432876 New energy: -10089.8745336495 LBFGS step = 0.000043288 Function value and RMS = -10089.8745336495 0.0000299009 after 8222 LBFGS steps Proposed step size: 0.0000135537 New energy: -10089.8745336886 LBFGS step = 0.000013554 Function value and RMS = -10089.8745336886 0.0000059814 after 8223 LBFGS steps Proposed step size: 0.0000003794 New energy: -10089.8745336318 LBFGS step = 0.000000379 Function value and RMS = -10089.8745336318 0.0000046582 after 8224 LBFGS steps Proposed step size: 0.0000098854 New energy: -10089.8745336402 LBFGS step = 0.000009885 Function value and RMS = -10089.8745336402 0.0000065249 after 8225 LBFGS steps Proposed step size: 0.0000163984 New energy: -10089.8745335713 LBFGS step = 0.000016398 Function value and RMS = -10089.8745335713 0.0000076846 after 8226 LBFGS steps Proposed step size: 0.0000555682 New energy: -10089.8745336244 LBFGS step = 0.000055568 Function value and RMS = -10089.8745336244 0.0000260049 after 8227 LBFGS steps Proposed step size: 0.0000079392 New energy: -10089.8745336244 LBFGS step = 0.000007939 Function value and RMS = -10089.8745336244 0.0000056448 after 8228 LBFGS steps Proposed step size: 0.0000014582 New energy: -10089.8745336216 LBFGS step = 0.000001458 Function value and RMS = -10089.8745336216 0.0000047717 after 8229 LBFGS steps Proposed step size: 0.0000122269 New energy: -10089.8745335732 LBFGS step = 0.000012227 Function value and RMS = -10089.8745335732 0.0000063665 after 8230 LBFGS steps Proposed step size: 0.0000183042 New energy: -10089.8745336374 LBFGS step = 0.000018304 Function value and RMS = -10089.8745336374 0.0000097938 after 8231 LBFGS steps Proposed step size: 0.0000307631 New energy: -10089.8745335778 LBFGS step = 0.000030763 Function value and RMS = -10089.8745335778 0.0000079489 after 8232 LBFGS steps Proposed step size: 0.0000084085 New energy: -10089.8745336449 LBFGS step = 0.000008408 Function value and RMS = -10089.8745336449 0.0000054456 after 8233 LBFGS steps Proposed step size: 0.0000107365 New energy: -10089.8745336588 LBFGS step = 0.000010736 Function value and RMS = -10089.8745336588 0.0000073258 after 8234 LBFGS steps Proposed step size: 0.0000107836 New energy: -10089.8745336644 LBFGS step = 0.000010784 Function value and RMS = -10089.8745336644 0.0000088531 after 8235 LBFGS steps Proposed step size: 0.0000138006 New energy: -10089.8745336449 LBFGS step = 0.000013801 Function value and RMS = -10089.8745336449 0.0000073215 after 8236 LBFGS steps Proposed step size: 0.0000348282 New energy: -10089.8745336318 LBFGS step = 0.000034828 Function value and RMS = -10089.8745336318 0.0000164517 after 8237 LBFGS steps Proposed step size: 0.0000122895 New energy: -10089.8745336430 LBFGS step = 0.000012290 Function value and RMS = -10089.8745336430 0.0000070827 after 8238 LBFGS steps Proposed step size: 0.0000015694 New energy: -10089.8745335862 LBFGS step = 0.000001569 Function value and RMS = -10089.8745335862 0.0000061027 after 8239 LBFGS steps Proposed step size: 0.0000161736 New energy: -10089.8745336467 LBFGS step = 0.000016174 Function value and RMS = -10089.8745336467 0.0000074913 after 8240 LBFGS steps Proposed step size: 0.0000285953 New energy: -10089.8745335657 LBFGS step = 0.000028595 Function value and RMS = -10089.8745335657 0.0000189748 after 8241 LBFGS steps Proposed step size: 0.0000037224 New energy: -10089.8745335471 LBFGS step = 0.000003722 Function value and RMS = -10089.8745335471 0.0000066838 after 8242 LBFGS steps Proposed step size: 0.0000055054 New energy: -10089.8745335983 LBFGS step = 0.000005505 Function value and RMS = -10089.8745335983 0.0000046675 after 8243 LBFGS steps Proposed step size: 0.0000180396 New energy: -10089.8745336328 LBFGS step = 0.000018040 Function value and RMS = -10089.8745336328 0.0000066120 after 8244 LBFGS steps Proposed step size: 0.0000189238 New energy: -10089.8745336812 LBFGS step = 0.000018924 Function value and RMS = -10089.8745336812 0.0000071421 after 8245 LBFGS steps Proposed step size: 0.0000437905 New energy: -10089.8745336551 LBFGS step = 0.000043791 Function value and RMS = -10089.8745336551 0.0000297328 after 8246 LBFGS steps Proposed step size: 0.0000026966 New energy: -10089.8745336179 LBFGS step = 0.000002697 Function value and RMS = -10089.8745336179 0.0000065888 after 8247 LBFGS steps Proposed step size: 0.0000006861 New energy: -10089.8745336672 LBFGS step = 0.000000686 Function value and RMS = -10089.8745336672 0.0000043056 after 8248 LBFGS steps Proposed step size: 0.0000076400 New energy: -10089.8745337045 LBFGS step = 0.000007640 Function value and RMS = -10089.8745337045 0.0000055086 after 8249 LBFGS steps Proposed step size: 0.0000119913 New energy: -10089.8745336402 LBFGS step = 0.000011991 Function value and RMS = -10089.8745336402 0.0000061517 after 8250 LBFGS steps Proposed step size: 0.0000404586 New energy: -10089.8745336179 LBFGS step = 0.000040459 Function value and RMS = -10089.8745336179 0.0000326139 after 8251 LBFGS steps Proposed step size: 0.0000070435 New energy: -10089.8745336486 LBFGS step = 0.000007044 Function value and RMS = -10089.8745336486 0.0000052116 after 8252 LBFGS steps Proposed step size: 0.0000019623 New energy: -10089.8745336179 LBFGS step = 0.000001962 Function value and RMS = -10089.8745336179 0.0000042676 after 8253 LBFGS steps Proposed step size: 0.0000121491 New energy: -10089.8745336616 LBFGS step = 0.000012149 Function value and RMS = -10089.8745336616 0.0000053628 after 8254 LBFGS steps Proposed step size: 0.0000177647 New energy: -10089.8745336458 LBFGS step = 0.000017765 Function value and RMS = -10089.8745336458 0.0000101623 after 8255 LBFGS steps Proposed step size: 0.0000251804 New energy: -10089.8745336840 LBFGS step = 0.000025180 Function value and RMS = -10089.8745336840 0.0000068364 after 8256 LBFGS steps Proposed step size: 0.0000096156 New energy: -10089.8745336533 LBFGS step = 0.000009616 Function value and RMS = -10089.8745336533 0.0000052381 after 8257 LBFGS steps Proposed step size: 0.0000187473 New energy: -10089.8745335769 LBFGS step = 0.000018747 Function value and RMS = -10089.8745335769 0.0000100265 after 8258 LBFGS steps Proposed step size: 0.0000107665 New energy: -10089.8745336700 LBFGS step = 0.000010767 Function value and RMS = -10089.8745336700 0.0000079663 after 8259 LBFGS steps Proposed step size: 0.0000045870 New energy: -10089.8745336318 LBFGS step = 0.000004587 Function value and RMS = -10089.8745336318 0.0000061537 after 8260 LBFGS steps Proposed step size: 0.0000232174 New energy: -10089.8745336113 LBFGS step = 0.000023217 Function value and RMS = -10089.8745336113 0.0000080434 after 8261 LBFGS steps Proposed step size: 0.0000119036 New energy: -10089.8745336803 LBFGS step = 0.000011904 Function value and RMS = -10089.8745336803 0.0000099025 after 8262 LBFGS steps Proposed step size: 0.0000026217 New energy: -10089.8745336030 LBFGS step = 0.000002622 Function value and RMS = -10089.8745336030 0.0000066997 after 8263 LBFGS steps Proposed step size: 0.0000145929 New energy: -10089.8745336095 LBFGS step = 0.000014593 Function value and RMS = -10089.8745336095 0.0000050265 after 8264 LBFGS steps Proposed step size: 0.0000077994 New energy: -10089.8745336449 LBFGS step = 0.000007799 Function value and RMS = -10089.8745336449 0.0000056721 after 8265 LBFGS steps Proposed step size: 0.0000325659 New energy: -10089.8745336784 LBFGS step = 0.000032566 Function value and RMS = -10089.8745336784 0.0000094992 after 8266 LBFGS steps Proposed step size: 0.0000078139 New energy: -10089.8745336356 LBFGS step = 0.000007814 Function value and RMS = -10089.8745336356 0.0000083128 after 8267 LBFGS steps Proposed step size: 0.0000013795 New energy: -10089.8745336933 LBFGS step = 0.000001380 Function value and RMS = -10089.8745336933 0.0000056676 after 8268 LBFGS steps Proposed step size: 0.0000040721 New energy: -10089.8745336635 LBFGS step = 0.000004072 Function value and RMS = -10089.8745336635 0.0000045199 after 8269 LBFGS steps Proposed step size: 0.0000144456 New energy: -10089.8745336421 LBFGS step = 0.000014446 Function value and RMS = -10089.8745336421 0.0000076801 after 8270 LBFGS steps Proposed step size: 0.0000201137 New energy: -10089.8745336263 LBFGS step = 0.000020114 Function value and RMS = -10089.8745336263 0.0000063500 after 8271 LBFGS steps Proposed step size: 0.0000173176 New energy: -10089.8745335815 LBFGS step = 0.000017318 Function value and RMS = -10089.8745335815 0.0000055945 after 8272 LBFGS steps Proposed step size: 0.0000224944 New energy: -10089.8745336588 LBFGS step = 0.000022494 Function value and RMS = -10089.8745336588 0.0000069537 after 8273 LBFGS steps Proposed step size: 0.0000126805 New energy: -10089.8745335462 LBFGS step = 0.000012680 Function value and RMS = -10089.8745335462 0.0000073614 after 8274 LBFGS steps Proposed step size: 0.0000008923 New energy: -10089.8745336290 LBFGS step = 0.000000892 Function value and RMS = -10089.8745336290 0.0000055702 after 8275 LBFGS steps Proposed step size: 0.0000065065 New energy: -10089.8745336412 LBFGS step = 0.000006507 Function value and RMS = -10089.8745336412 0.0000073592 after 8276 LBFGS steps Proposed step size: 0.0000122971 New energy: -10089.8745336188 LBFGS step = 0.000012297 Function value and RMS = -10089.8745336188 0.0000080409 after 8277 LBFGS steps Proposed step size: 0.0000068117 New energy: -10089.8745335881 LBFGS step = 0.000006812 Function value and RMS = -10089.8745335881 0.0000057625 after 8278 LBFGS steps Proposed step size: 0.0000259021 New energy: -10089.8745336449 LBFGS step = 0.000025902 Function value and RMS = -10089.8745336449 0.0000056443 after 8279 LBFGS steps Proposed step size: 0.0000144186 New energy: -10089.8745335294 LBFGS step = 0.000014419 Function value and RMS = -10089.8745335294 0.0000096250 after 8280 LBFGS steps Proposed step size: 0.0000029629 New energy: -10089.8745336756 LBFGS step = 0.000002963 Function value and RMS = -10089.8745336756 0.0000062758 after 8281 LBFGS steps Proposed step size: 0.0000079896 New energy: -10089.8745336933 LBFGS step = 0.000007990 Function value and RMS = -10089.8745336933 0.0000046815 after 8282 LBFGS steps Proposed step size: 0.0000068526 New energy: -10089.8745336216 LBFGS step = 0.000006853 Function value and RMS = -10089.8745336216 0.0000053337 after 8283 LBFGS steps Proposed step size: 0.0000287366 New energy: -10089.8745336952 LBFGS step = 0.000028737 Function value and RMS = -10089.8745336952 0.0000121479 after 8284 LBFGS steps Proposed step size: 0.0000068916 New energy: -10089.8745336672 LBFGS step = 0.000006892 Function value and RMS = -10089.8745336672 0.0000059366 after 8285 LBFGS steps Proposed step size: 0.0000004568 New energy: -10089.8745336039 LBFGS step = 0.000000457 Function value and RMS = -10089.8745336039 0.0000049108 after 8286 LBFGS steps Proposed step size: 0.0000068779 New energy: -10089.8745336188 LBFGS step = 0.000006878 Function value and RMS = -10089.8745336188 0.0000056480 after 8287 LBFGS steps Proposed step size: 0.0000190952 New energy: -10089.8745336281 LBFGS step = 0.000019095 Function value and RMS = -10089.8745336281 0.0000126227 after 8288 LBFGS steps Proposed step size: 0.0000044764 New energy: -10089.8745336356 LBFGS step = 0.000004476 Function value and RMS = -10089.8745336356 0.0000058715 after 8289 LBFGS steps Proposed step size: 0.0000090108 New energy: -10089.8745337166 LBFGS step = 0.000009011 Function value and RMS = -10089.8745337166 0.0000045677 after 8290 LBFGS steps Proposed step size: 0.0000093276 New energy: -10089.8745336477 LBFGS step = 0.000009328 Function value and RMS = -10089.8745336477 0.0000054625 after 8291 LBFGS steps Proposed step size: 0.0000194851 New energy: -10089.8745336998 LBFGS step = 0.000019485 Function value and RMS = -10089.8745336998 0.0000094478 after 8292 LBFGS steps Proposed step size: 0.0000239308 New energy: -10089.8745336961 LBFGS step = 0.000023931 Function value and RMS = -10089.8745336961 0.0000081088 after 8293 LBFGS steps Proposed step size: 0.0000031439 New energy: -10089.8745336467 LBFGS step = 0.000003144 Function value and RMS = -10089.8745336467 0.0000044813 after 8294 LBFGS steps Proposed step size: 0.0000017805 New energy: -10089.8745336263 LBFGS step = 0.000001780 Function value and RMS = -10089.8745336263 0.0000051866 after 8295 LBFGS steps Proposed step size: 0.0000063153 New energy: -10089.8745336346 LBFGS step = 0.000006315 Function value and RMS = -10089.8745336346 0.0000069176 after 8296 LBFGS steps Proposed step size: 0.0000164646 New energy: -10089.8745336225 LBFGS step = 0.000016465 Function value and RMS = -10089.8745336225 0.0000067412 after 8297 LBFGS steps Proposed step size: 0.0000159151 New energy: -10089.8745336300 LBFGS step = 0.000015915 Function value and RMS = -10089.8745336300 0.0000063699 after 8298 LBFGS steps Proposed step size: 0.0000148199 New energy: -10089.8745336402 LBFGS step = 0.000014820 Function value and RMS = -10089.8745336402 0.0000056514 after 8299 LBFGS steps Proposed step size: 0.0000093853 New energy: -10089.8745335983 LBFGS step = 0.000009385 Function value and RMS = -10089.8745335983 0.0000061348 after 8300 LBFGS steps Proposed step size: 0.0000086388 New energy: -10089.8745335881 LBFGS step = 0.000008639 Function value and RMS = -10089.8745335881 0.0000066684 after 8301 LBFGS steps Proposed step size: 0.0000079396 New energy: -10089.8745336737 LBFGS step = 0.000007940 Function value and RMS = -10089.8745336737 0.0000065519 after 8302 LBFGS steps Proposed step size: 0.0000024644 New energy: -10089.8745337091 LBFGS step = 0.000002464 Function value and RMS = -10089.8745337091 0.0000052423 after 8303 LBFGS steps Proposed step size: 0.0000076490 New energy: -10089.8745337101 LBFGS step = 0.000007649 Function value and RMS = -10089.8745337101 0.0000059466 after 8304 LBFGS steps Proposed step size: 0.0000159567 New energy: -10089.8745336439 LBFGS step = 0.000015957 Function value and RMS = -10089.8745336439 0.0000109568 after 8305 LBFGS steps Proposed step size: 0.0000075017 New energy: -10089.8745336048 LBFGS step = 0.000007502 Function value and RMS = -10089.8745336048 0.0000053867 after 8306 LBFGS steps Proposed step size: 0.0000108106 New energy: -10089.8745336710 LBFGS step = 0.000010811 Function value and RMS = -10089.8745336710 0.0000049718 after 8307 LBFGS steps Proposed step size: 0.0000093962 New energy: -10089.8745336607 LBFGS step = 0.000009396 Function value and RMS = -10089.8745336607 0.0000059334 after 8308 LBFGS steps Proposed step size: 0.0000158608 New energy: -10089.8745336318 LBFGS step = 0.000015861 Function value and RMS = -10089.8745336318 0.0000095807 after 8309 LBFGS steps Proposed step size: 0.0000182346 New energy: -10089.8745336831 LBFGS step = 0.000018235 Function value and RMS = -10089.8745336831 0.0000076624 after 8310 LBFGS steps Proposed step size: 0.0000037750 New energy: -10089.8745336439 LBFGS step = 0.000003775 Function value and RMS = -10089.8745336439 0.0000041893 after 8311 LBFGS steps Proposed step size: 0.0000024113 New energy: -10089.8745337101 LBFGS step = 0.000002411 Function value and RMS = -10089.8745337101 0.0000049399 after 8312 LBFGS steps Proposed step size: 0.0000054866 New energy: -10089.8745336309 LBFGS step = 0.000005487 Function value and RMS = -10089.8745336309 0.0000063783 after 8313 LBFGS steps Proposed step size: 0.0000179011 New energy: -10089.8745336216 LBFGS step = 0.000017901 Function value and RMS = -10089.8745336216 0.0000079675 after 8314 LBFGS steps Proposed step size: 0.0000151951 New energy: -10089.8745335843 LBFGS step = 0.000015195 Function value and RMS = -10089.8745335843 0.0000064208 after 8315 LBFGS steps Proposed step size: 0.0000101407 New energy: -10089.8745336253 LBFGS step = 0.000010141 Function value and RMS = -10089.8745336253 0.0000053572 after 8316 LBFGS steps Proposed step size: 0.0000107518 New energy: -10089.8745337026 LBFGS step = 0.000010752 Function value and RMS = -10089.8745337026 0.0000058886 after 8317 LBFGS steps Proposed step size: 0.0000101130 New energy: -10089.8745335853 LBFGS step = 0.000010113 Function value and RMS = -10089.8745335853 0.0000078169 after 8318 LBFGS steps Proposed step size: 0.0000076687 New energy: -10089.8745336793 LBFGS step = 0.000007669 Function value and RMS = -10089.8745336793 0.0000057416 after 8319 LBFGS steps Proposed step size: 0.0000074203 New energy: -10089.8745336495 LBFGS step = 0.000007420 Function value and RMS = -10089.8745336495 0.0000057675 after 8320 LBFGS steps Proposed step size: 0.0000047593 New energy: -10089.8745337008 LBFGS step = 0.000004759 Function value and RMS = -10089.8745337008 0.0000062335 after 8321 LBFGS steps Proposed step size: 0.0000093221 New energy: -10089.8745336086 LBFGS step = 0.000009322 Function value and RMS = -10089.8745336086 0.0000056274 after 8322 LBFGS steps Proposed step size: 0.0000174183 New energy: -10089.8745336514 LBFGS step = 0.000017418 Function value and RMS = -10089.8745336514 0.0000062435 after 8323 LBFGS steps Proposed step size: 0.0000137634 New energy: -10089.8745336756 LBFGS step = 0.000013763 Function value and RMS = -10089.8745336756 0.0000074009 after 8324 LBFGS steps Proposed step size: 0.0000051526 New energy: -10089.8745336859 LBFGS step = 0.000005153 Function value and RMS = -10089.8745336859 0.0000056269 after 8325 LBFGS steps Proposed step size: 0.0000087972 New energy: -10089.8745336579 LBFGS step = 0.000008797 Function value and RMS = -10089.8745336579 0.0000054182 after 8326 LBFGS steps Proposed step size: 0.0000089834 New energy: -10089.8745335918 LBFGS step = 0.000008983 Function value and RMS = -10089.8745335918 0.0000082581 after 8327 LBFGS steps Proposed step size: 0.0000060511 New energy: -10089.8745336011 LBFGS step = 0.000006051 Function value and RMS = -10089.8745336011 0.0000058595 after 8328 LBFGS steps Proposed step size: 0.0000120402 New energy: -10089.8745336579 LBFGS step = 0.000012040 Function value and RMS = -10089.8745336579 0.0000057329 after 8329 LBFGS steps Proposed step size: 0.0000104394 New energy: -10089.8745336132 LBFGS step = 0.000010439 Function value and RMS = -10089.8745336132 0.0000075137 after 8330 LBFGS steps Proposed step size: 0.0000084871 New energy: -10089.8745336113 LBFGS step = 0.000008487 Function value and RMS = -10089.8745336113 0.0000060424 after 8331 LBFGS steps Proposed step size: 0.0000210254 New energy: -10089.8745336235 LBFGS step = 0.000021025 Function value and RMS = -10089.8745336235 0.0000080699 after 8332 LBFGS steps Proposed step size: 0.0000109003 New energy: -10089.8745336672 LBFGS step = 0.000010900 Function value and RMS = -10089.8745336672 0.0000082785 after 8333 LBFGS steps Proposed step size: 0.0000011227 New energy: -10089.8745336141 LBFGS step = 0.000001123 Function value and RMS = -10089.8745336141 0.0000059032 after 8334 LBFGS steps Proposed step size: 0.0000091150 New energy: -10089.8745337212 LBFGS step = 0.000009115 Function value and RMS = -10089.8745337212 0.0000056482 after 8335 LBFGS steps Proposed step size: 0.0000103035 New energy: -10089.8745336160 LBFGS step = 0.000010304 Function value and RMS = -10089.8745336160 0.0000082875 after 8336 LBFGS steps Proposed step size: 0.0000107403 New energy: -10089.8745336514 LBFGS step = 0.000010740 Function value and RMS = -10089.8745336514 0.0000068047 after 8337 LBFGS steps Proposed step size: 0.0000301755 New energy: -10089.8745336598 LBFGS step = 0.000030175 Function value and RMS = -10089.8745336598 0.0000109464 after 8338 LBFGS steps Proposed step size: 0.0000153520 New energy: -10089.8745336821 LBFGS step = 0.000015352 Function value and RMS = -10089.8745336821 0.0000080149 after 8339 LBFGS steps Proposed step size: 0.0000026693 New energy: -10089.8745336197 LBFGS step = 0.000002669 Function value and RMS = -10089.8745336197 0.0000053667 after 8340 LBFGS steps Proposed step size: 0.0000028171 New energy: -10089.8745336318 LBFGS step = 0.000002817 Function value and RMS = -10089.8745336318 0.0000045633 after 8341 LBFGS steps Proposed step size: 0.0000139382 New energy: -10089.8745337045 LBFGS step = 0.000013938 Function value and RMS = -10089.8745337045 0.0000079119 after 8342 LBFGS steps Proposed step size: 0.0000171458 New energy: -10089.8745336374 LBFGS step = 0.000017146 Function value and RMS = -10089.8745336374 0.0000061213 after 8343 LBFGS steps Proposed step size: 0.0000225595 New energy: -10089.8745336682 LBFGS step = 0.000022559 Function value and RMS = -10089.8745336682 0.0000078493 after 8344 LBFGS steps Proposed step size: 0.0000188220 New energy: -10089.8745336570 LBFGS step = 0.000018822 Function value and RMS = -10089.8745336570 0.0000060543 after 8345 LBFGS steps Proposed step size: 0.0000011146 New energy: -10089.8745336365 LBFGS step = 0.000001115 Function value and RMS = -10089.8745336365 0.0000053021 after 8346 LBFGS steps Proposed step size: 0.0000022531 New energy: -10089.8745336365 LBFGS step = 0.000002253 Function value and RMS = -10089.8745336365 0.0000091642 after 8347 LBFGS steps Proposed step size: 0.0000145551 New energy: -10089.8745335853 LBFGS step = 0.000014555 Function value and RMS = -10089.8745335853 0.0000073593 after 8348 LBFGS steps Proposed step size: 0.0000076023 New energy: -10089.8745336402 LBFGS step = 0.000007602 Function value and RMS = -10089.8745336402 0.0000057364 after 8349 LBFGS steps Proposed step size: 0.0000242390 New energy: -10089.8745336672 LBFGS step = 0.000024239 Function value and RMS = -10089.8745336672 0.0000064758 after 8350 LBFGS steps Proposed step size: 0.0000172851 New energy: -10089.8745335974 LBFGS step = 0.000017285 Function value and RMS = -10089.8745335974 0.0000096097 after 8351 LBFGS steps Proposed step size: 0.0000005907 New energy: -10089.8745336141 LBFGS step = 0.000000591 Function value and RMS = -10089.8745336141 0.0000056790 after 8352 LBFGS steps Proposed step size: 0.0000032171 New energy: -10089.8745336728 LBFGS step = 0.000003217 Function value and RMS = -10089.8745336728 0.0000044791 after 8353 LBFGS steps Proposed step size: 0.0000053822 New energy: -10089.8745336700 LBFGS step = 0.000005382 Function value and RMS = -10089.8745336700 0.0000049898 after 8354 LBFGS steps Proposed step size: 0.0000201590 New energy: -10089.8745336058 LBFGS step = 0.000020159 Function value and RMS = -10089.8745336058 0.0000179059 after 8355 LBFGS steps Proposed step size: 0.0000074314 New energy: -10089.8745336020 LBFGS step = 0.000007431 Function value and RMS = -10089.8745336020 0.0000046926 after 8356 LBFGS steps Proposed step size: 0.0000025050 New energy: -10089.8745336672 LBFGS step = 0.000002505 Function value and RMS = -10089.8745336672 0.0000038400 after 8357 LBFGS steps Proposed step size: 0.0000088681 New energy: -10089.8745336747 LBFGS step = 0.000008868 Function value and RMS = -10089.8745336747 0.0000049817 after 8358 LBFGS steps Proposed step size: 0.0000147475 New energy: -10089.8745336821 LBFGS step = 0.000014748 Function value and RMS = -10089.8745336821 0.0000115509 after 8359 LBFGS steps Proposed step size: 0.0000054547 New energy: -10089.8745336346 LBFGS step = 0.000005455 Function value and RMS = -10089.8745336346 0.0000055653 after 8360 LBFGS steps Proposed step size: 0.0000053495 New energy: -10089.8745336616 LBFGS step = 0.000005350 Function value and RMS = -10089.8745336616 0.0000041129 after 8361 LBFGS steps Proposed step size: 0.0000063983 New energy: -10089.8745336523 LBFGS step = 0.000006398 Function value and RMS = -10089.8745336523 0.0000049593 after 8362 LBFGS steps Proposed step size: 0.0000142488 New energy: -10089.8745336281 LBFGS step = 0.000014249 Function value and RMS = -10089.8745336281 0.0000091264 after 8363 LBFGS steps Proposed step size: 0.0000142710 New energy: -10089.8745336551 LBFGS step = 0.000014271 Function value and RMS = -10089.8745336551 0.0000055477 after 8364 LBFGS steps Proposed step size: 0.0000058235 New energy: -10089.8745336169 LBFGS step = 0.000005824 Function value and RMS = -10089.8745336169 0.0000042711 after 8365 LBFGS steps Proposed step size: 0.0000105500 New energy: -10089.8745336412 LBFGS step = 0.000010550 Function value and RMS = -10089.8745336412 0.0000071681 after 8366 LBFGS steps Proposed step size: 0.0000087398 New energy: -10089.8745336179 LBFGS step = 0.000008740 Function value and RMS = -10089.8745336179 0.0000068932 after 8367 LBFGS steps Proposed step size: 0.0000048618 New energy: -10089.8745336486 LBFGS step = 0.000004862 Function value and RMS = -10089.8745336486 0.0000052703 after 8368 LBFGS steps Proposed step size: 0.0000150148 New energy: -10089.8745336309 LBFGS step = 0.000015015 Function value and RMS = -10089.8745336309 0.0000069033 after 8369 LBFGS steps Proposed step size: 0.0000078625 New energy: -10089.8745336272 LBFGS step = 0.000007863 Function value and RMS = -10089.8745336272 0.0000072145 after 8370 LBFGS steps Proposed step size: 0.0000010803 New energy: -10089.8745336104 LBFGS step = 0.000001080 Function value and RMS = -10089.8745336104 0.0000051145 after 8371 LBFGS steps Proposed step size: 0.0000086399 New energy: -10089.8745336253 LBFGS step = 0.000008640 Function value and RMS = -10089.8745336253 0.0000042461 after 8372 LBFGS steps Proposed step size: 0.0000062387 New energy: -10089.8745336356 LBFGS step = 0.000006239 Function value and RMS = -10089.8745336356 0.0000054148 after 8373 LBFGS steps Proposed step size: 0.0000129754 New energy: -10089.8745336775 LBFGS step = 0.000012975 Function value and RMS = -10089.8745336775 0.0000046195 after 8374 LBFGS steps Proposed step size: 0.0000179636 New energy: -10089.8745336216 LBFGS step = 0.000017964 Function value and RMS = -10089.8745336216 0.0000145235 after 8375 LBFGS steps Proposed step size: 0.0000003767 New energy: -10089.8745336542 LBFGS step = 0.000000377 Function value and RMS = -10089.8745336542 0.0000049314 after 8376 LBFGS steps Proposed step size: 0.0000020518 New energy: -10089.8745336169 LBFGS step = 0.000002052 Function value and RMS = -10089.8745336169 0.0000033533 after 8377 LBFGS steps Proposed step size: 0.0000086206 New energy: -10089.8745336318 LBFGS step = 0.000008621 Function value and RMS = -10089.8745336318 0.0000046084 after 8378 LBFGS steps Proposed step size: 0.0000139733 New energy: -10089.8745336505 LBFGS step = 0.000013973 Function value and RMS = -10089.8745336505 0.0000052763 after 8379 LBFGS steps Proposed step size: 0.0000361644 New energy: -10089.8745337073 LBFGS step = 0.000036164 Function value and RMS = -10089.8745337073 0.0000224329 after 8380 LBFGS steps Proposed step size: 0.0000085037 New energy: -10089.8745336533 LBFGS step = 0.000008504 Function value and RMS = -10089.8745336533 0.0000040766 after 8381 LBFGS steps Proposed step size: 0.0000006787 New energy: -10089.8745336169 LBFGS step = 0.000000679 Function value and RMS = -10089.8745336169 0.0000031163 after 8382 LBFGS steps Proposed step size: 0.0000070047 New energy: -10089.8745336635 LBFGS step = 0.000007005 Function value and RMS = -10089.8745336635 0.0000041037 after 8383 LBFGS steps Proposed step size: 0.0000097724 New energy: -10089.8745337054 LBFGS step = 0.000009772 Function value and RMS = -10089.8745337054 0.0000051227 after 8384 LBFGS steps Proposed step size: 0.0000295385 New energy: -10089.8745336412 LBFGS step = 0.000029538 Function value and RMS = -10089.8745336412 0.0000149935 after 8385 LBFGS steps Proposed step size: 0.0000030288 New energy: -10089.8745335937 LBFGS step = 0.000003029 Function value and RMS = -10089.8745335937 0.0000039377 after 8386 LBFGS steps Proposed step size: 0.0000004470 New energy: -10089.8745336272 LBFGS step = 0.000000447 Function value and RMS = -10089.8745336272 0.0000035138 after 8387 LBFGS steps Proposed step size: 0.0000064137 New energy: -10089.8745336197 LBFGS step = 0.000006414 Function value and RMS = -10089.8745336197 0.0000045097 after 8388 LBFGS steps Proposed step size: 0.0000119739 New energy: -10089.8745336207 LBFGS step = 0.000011974 Function value and RMS = -10089.8745336207 0.0000089831 after 8389 LBFGS steps Proposed step size: 0.0000123276 New energy: -10089.8745336803 LBFGS step = 0.000012328 Function value and RMS = -10089.8745336803 0.0000047097 after 8390 LBFGS steps Proposed step size: 0.0000079766 New energy: -10089.8745336188 LBFGS step = 0.000007977 Function value and RMS = -10089.8745336188 0.0000037391 after 8391 LBFGS steps Proposed step size: 0.0000099311 New energy: -10089.8745336188 LBFGS step = 0.000009931 Function value and RMS = -10089.8745336188 0.0000057050 after 8392 LBFGS steps Proposed step size: 0.0000099545 New energy: -10089.8745336542 LBFGS step = 0.000009954 Function value and RMS = -10089.8745336542 0.0000068419 after 8393 LBFGS steps Proposed step size: 0.0000038811 New energy: -10089.8745336486 LBFGS step = 0.000003881 Function value and RMS = -10089.8745336486 0.0000048859 after 8394 LBFGS steps Proposed step size: 0.0000086965 New energy: -10089.8745336318 LBFGS step = 0.000008696 Function value and RMS = -10089.8745336318 0.0000054583 after 8395 LBFGS steps Proposed step size: 0.0000072751 New energy: -10089.8745335992 LBFGS step = 0.000007275 Function value and RMS = -10089.8745335992 0.0000075111 after 8396 LBFGS steps Proposed step size: 0.0000025449 New energy: -10089.8745335862 LBFGS step = 0.000002545 Function value and RMS = -10089.8745335862 0.0000050676 after 8397 LBFGS steps Proposed step size: 0.0000120701 New energy: -10089.8745336570 LBFGS step = 0.000012070 Function value and RMS = -10089.8745336570 0.0000040614 after 8398 LBFGS steps Proposed step size: 0.0000064229 New energy: -10089.8745336458 LBFGS step = 0.000006423 Function value and RMS = -10089.8745336458 0.0000043875 after 8399 LBFGS steps Proposed step size: 0.0000218403 New energy: -10089.8745335769 LBFGS step = 0.000021840 Function value and RMS = -10089.8745335769 0.0000151748 after 8400 LBFGS steps Proposed step size: 0.0000003850 New energy: -10089.8745336300 LBFGS step = 0.000000385 Function value and RMS = -10089.8745336300 0.0000037957 after 8401 LBFGS steps Proposed step size: 0.0000013102 New energy: -10089.8745336207 LBFGS step = 0.000001310 Function value and RMS = -10089.8745336207 0.0000032641 after 8402 LBFGS steps Proposed step size: 0.0000035726 New energy: -10089.8745336421 LBFGS step = 0.000003573 Function value and RMS = -10089.8745336421 0.0000041719 after 8403 LBFGS steps Proposed step size: 0.0000095862 New energy: -10089.8745337073 LBFGS step = 0.000009586 Function value and RMS = -10089.8745337073 0.0000114417 after 8404 LBFGS steps Proposed step size: 0.0000035991 New energy: -10089.8745336169 LBFGS step = 0.000003599 Function value and RMS = -10089.8745336169 0.0000046140 after 8405 LBFGS steps Proposed step size: 0.0000057818 New energy: -10089.8745336188 LBFGS step = 0.000005782 Function value and RMS = -10089.8745336188 0.0000032835 after 8406 LBFGS steps Proposed step size: 0.0000075082 New energy: -10089.8745336924 LBFGS step = 0.000007508 Function value and RMS = -10089.8745336924 0.0000042406 after 8407 LBFGS steps Proposed step size: 0.0000085735 New energy: -10089.8745335927 LBFGS step = 0.000008573 Function value and RMS = -10089.8745335927 0.0000047606 after 8408 LBFGS steps Proposed step size: 0.0000172762 New energy: -10089.8745336179 LBFGS step = 0.000017276 Function value and RMS = -10089.8745336179 0.0000204230 after 8409 LBFGS steps Proposed step size: 0.0000037658 New energy: -10089.8745336318 LBFGS step = 0.000003766 Function value and RMS = -10089.8745336318 0.0000039929 after 8410 LBFGS steps Proposed step size: 0.0000012990 New energy: -10089.8745335927 LBFGS step = 0.000001299 Function value and RMS = -10089.8745335927 0.0000029954 after 8411 LBFGS steps Proposed step size: 0.0000017559 New energy: -10089.8745336644 LBFGS step = 0.000001756 Function value and RMS = -10089.8745336644 0.0000038748 after 8412 LBFGS steps Proposed step size: 0.0000058421 New energy: -10089.8745336886 LBFGS step = 0.000005842 Function value and RMS = -10089.8745336886 0.0000046489 after 8413 LBFGS steps Proposed step size: 0.0000200032 New energy: -10089.8745336896 LBFGS step = 0.000020003 Function value and RMS = -10089.8745336896 0.0000157219 after 8414 LBFGS steps Proposed step size: 0.0000020336 New energy: -10089.8745336691 LBFGS step = 0.000002034 Function value and RMS = -10089.8745336691 0.0000035417 after 8415 LBFGS steps Proposed step size: 0.0000015083 New energy: -10089.8745336235 LBFGS step = 0.000001508 Function value and RMS = -10089.8745336235 0.0000030196 after 8416 LBFGS steps Proposed step size: 0.0000060989 New energy: -10089.8745336942 LBFGS step = 0.000006099 Function value and RMS = -10089.8745336942 0.0000039595 after 8417 LBFGS steps Proposed step size: 0.0000077291 New energy: -10089.8745336337 LBFGS step = 0.000007729 Function value and RMS = -10089.8745336337 0.0000075075 after 8418 LBFGS steps Proposed step size: 0.0000077977 New energy: -10089.8745336570 LBFGS step = 0.000007798 Function value and RMS = -10089.8745336570 0.0000040934 after 8419 LBFGS steps Proposed step size: 0.0000033297 New energy: -10089.8745336030 LBFGS step = 0.000003330 Function value and RMS = -10089.8745336030 0.0000031871 after 8420 LBFGS steps Proposed step size: 0.0000047689 New energy: -10089.8745336579 LBFGS step = 0.000004769 Function value and RMS = -10089.8745336579 0.0000050632 after 8421 LBFGS steps Proposed step size: 0.0000054950 New energy: -10089.8745337427 LBFGS step = 0.000005495 Function value and RMS = -10089.8745337427 0.0000057930 after 8422 LBFGS steps Proposed step size: 0.0000034301 New energy: -10089.8745336654 LBFGS step = 0.000003430 Function value and RMS = -10089.8745336654 0.0000040907 after 8423 LBFGS steps Proposed step size: 0.0000097076 New energy: -10089.8745336430 LBFGS step = 0.000009708 Function value and RMS = -10089.8745336430 0.0000046800 after 8424 LBFGS steps Proposed step size: 0.0000055877 New energy: -10089.8745336747 LBFGS step = 0.000005588 Function value and RMS = -10089.8745336747 0.0000066480 after 8425 LBFGS steps Proposed step size: 0.0000020461 New energy: -10089.8745336980 LBFGS step = 0.000002046 Function value and RMS = -10089.8745336980 0.0000048425 after 8426 LBFGS steps Proposed step size: 0.0000086372 New energy: -10089.8745336412 LBFGS step = 0.000008637 Function value and RMS = -10089.8745336412 0.0000038310 after 8427 LBFGS steps Proposed step size: 0.0000041987 New energy: -10089.8745336542 LBFGS step = 0.000004199 Function value and RMS = -10089.8745336542 0.0000048116 after 8428 LBFGS steps Proposed step size: 0.0000097432 New energy: -10089.8745336281 LBFGS step = 0.000009743 Function value and RMS = -10089.8745336281 0.0000042905 after 8429 LBFGS steps Proposed step size: 0.0000117682 New energy: -10089.8745336141 LBFGS step = 0.000011768 Function value and RMS = -10089.8745336141 0.0000124082 after 8430 LBFGS steps Proposed step size: 0.0000016135 New energy: -10089.8745336765 LBFGS step = 0.000001613 Function value and RMS = -10089.8745336765 0.0000043325 after 8431 LBFGS steps Proposed step size: 0.0000013122 New energy: -10089.8745335871 LBFGS step = 0.000001312 Function value and RMS = -10089.8745335871 0.0000030039 after 8432 LBFGS steps Proposed step size: 0.0000037984 New energy: -10089.8745336141 LBFGS step = 0.000003798 Function value and RMS = -10089.8745336141 0.0000038283 after 8433 LBFGS steps Proposed step size: 0.0000076574 New energy: -10089.8745336710 LBFGS step = 0.000007657 Function value and RMS = -10089.8745336710 0.0000055912 after 8434 LBFGS steps Proposed step size: 0.0000159472 New energy: -10089.8745336765 LBFGS step = 0.000015947 Function value and RMS = -10089.8745336765 0.0000086268 after 8435 LBFGS steps Proposed step size: 0.0000003248 New energy: -10089.8745336635 LBFGS step = 0.000000325 Function value and RMS = -10089.8745336635 0.0000032578 after 8436 LBFGS steps Proposed step size: 0.0000009420 New energy: -10089.8745336607 LBFGS step = 0.000000942 Function value and RMS = -10089.8745336607 0.0000033996 after 8437 LBFGS steps Proposed step size: 0.0000037194 New energy: -10089.8745336216 LBFGS step = 0.000003719 Function value and RMS = -10089.8745336216 0.0000041126 after 8438 LBFGS steps Proposed step size: 0.0000098343 New energy: -10089.8745336561 LBFGS step = 0.000009834 Function value and RMS = -10089.8745336561 0.0000104594 after 8439 LBFGS steps Proposed step size: 0.0000045875 New energy: -10089.8745336477 LBFGS step = 0.000004587 Function value and RMS = -10089.8745336477 0.0000039082 after 8440 LBFGS steps Proposed step size: 0.0000029033 New energy: -10089.8745336914 LBFGS step = 0.000002903 Function value and RMS = -10089.8745336914 0.0000030028 after 8441 LBFGS steps Proposed step size: 0.0000049787 New energy: -10089.8745336533 LBFGS step = 0.000004979 Function value and RMS = -10089.8745336533 0.0000038225 after 8442 LBFGS steps Proposed step size: 0.0000067578 New energy: -10089.8745336551 LBFGS step = 0.000006758 Function value and RMS = -10089.8745336551 0.0000049543 after 8443 LBFGS steps Proposed step size: 0.0000125403 New energy: -10089.8745336616 LBFGS step = 0.000012540 Function value and RMS = -10089.8745336616 0.0000075557 after 8444 LBFGS steps Proposed step size: 0.0000003387 New energy: -10089.8745336235 LBFGS step = 0.000000339 Function value and RMS = -10089.8745336235 0.0000033516 after 8445 LBFGS steps Proposed step size: 0.0000004074 New energy: -10089.8745336598 LBFGS step = 0.000000407 Function value and RMS = -10089.8745336598 0.0000037366 after 8446 LBFGS steps Proposed step size: 0.0000028315 New energy: -10089.8745336812 LBFGS step = 0.000002831 Function value and RMS = -10089.8745336812 0.0000045729 after 8447 LBFGS steps Proposed step size: 0.0000099975 New energy: -10089.8745336542 LBFGS step = 0.000009998 Function value and RMS = -10089.8745336542 0.0000103307 after 8448 LBFGS steps Proposed step size: 0.0000053181 New energy: -10089.8745336505 LBFGS step = 0.000005318 Function value and RMS = -10089.8745336505 0.0000041494 after 8449 LBFGS steps Proposed step size: 0.0000045620 New energy: -10089.8745336998 LBFGS step = 0.000004562 Function value and RMS = -10089.8745336998 0.0000032049 after 8450 LBFGS steps Proposed step size: 0.0000064082 New energy: -10089.8745336439 LBFGS step = 0.000006408 Function value and RMS = -10089.8745336439 0.0000042151 after 8451 LBFGS steps Proposed step size: 0.0000079958 New energy: -10089.8745336160 LBFGS step = 0.000007996 Function value and RMS = -10089.8745336160 0.0000056618 after 8452 LBFGS steps Proposed step size: 0.0000126640 New energy: -10089.8745336160 LBFGS step = 0.000012664 Function value and RMS = -10089.8745336160 0.0000063045 after 8453 LBFGS steps Proposed step size: 0.0000008950 New energy: -10089.8745336719 LBFGS step = 0.000000895 Function value and RMS = -10089.8745336719 0.0000035958 after 8454 LBFGS steps Proposed step size: 0.0000007941 New energy: -10089.8745336868 LBFGS step = 0.000000794 Function value and RMS = -10089.8745336868 0.0000041472 after 8455 LBFGS steps Proposed step size: 0.0000028729 New energy: -10089.8745336644 LBFGS step = 0.000002873 Function value and RMS = -10089.8745336644 0.0000050110 after 8456 LBFGS steps Proposed step size: 0.0000102343 New energy: -10089.8745336412 LBFGS step = 0.000010234 Function value and RMS = -10089.8745336412 0.0000059692 after 8457 LBFGS steps Proposed step size: 0.0000082463 New energy: -10089.8745335927 LBFGS step = 0.000008246 Function value and RMS = -10089.8745335927 0.0000042792 after 8458 LBFGS steps Proposed step size: 0.0000074447 New energy: -10089.8745336011 LBFGS step = 0.000007445 Function value and RMS = -10089.8745336011 0.0000041209 after 8459 LBFGS steps Proposed step size: 0.0000069080 New energy: -10089.8745336775 LBFGS step = 0.000006908 Function value and RMS = -10089.8745336775 0.0000047399 after 8460 LBFGS steps Proposed step size: 0.0000092345 New energy: -10089.8745337091 LBFGS step = 0.000009235 Function value and RMS = -10089.8745337091 0.0000076619 after 8461 LBFGS steps Proposed step size: 0.0000029296 New energy: -10089.8745336393 LBFGS step = 0.000002930 Function value and RMS = -10089.8745336393 0.0000041444 after 8462 LBFGS steps Proposed step size: 0.0000009665 New energy: -10089.8745337063 LBFGS step = 0.000000966 Function value and RMS = -10089.8745337063 0.0000036612 after 8463 LBFGS steps Proposed step size: 0.0000023601 New energy: -10089.8745336970 LBFGS step = 0.000002360 Function value and RMS = -10089.8745336970 0.0000042869 after 8464 LBFGS steps Proposed step size: 0.0000099649 New energy: -10089.8745336486 LBFGS step = 0.000009965 Function value and RMS = -10089.8745336486 0.0000098110 after 8465 LBFGS steps Proposed step size: 0.0000046222 New energy: -10089.8745336952 LBFGS step = 0.000004622 Function value and RMS = -10089.8745336952 0.0000042988 after 8466 LBFGS steps Proposed step size: 0.0000052228 New energy: -10089.8745336430 LBFGS step = 0.000005223 Function value and RMS = -10089.8745336430 0.0000033730 after 8467 LBFGS steps Proposed step size: 0.0000064215 New energy: -10089.8745336682 LBFGS step = 0.000006422 Function value and RMS = -10089.8745336682 0.0000041484 after 8468 LBFGS steps Proposed step size: 0.0000084437 New energy: -10089.8745336309 LBFGS step = 0.000008444 Function value and RMS = -10089.8745336309 0.0000058091 after 8469 LBFGS steps Proposed step size: 0.0000137752 New energy: -10089.8745336877 LBFGS step = 0.000013775 Function value and RMS = -10089.8745336877 0.0000062299 after 8470 LBFGS steps Proposed step size: 0.0000008639 New energy: -10089.8745336840 LBFGS step = 0.000000864 Function value and RMS = -10089.8745336840 0.0000035955 after 8471 LBFGS steps Proposed step size: 0.0000012578 New energy: -10089.8745336728 LBFGS step = 0.000001258 Function value and RMS = -10089.8745336728 0.0000042142 after 8472 LBFGS steps Proposed step size: 0.0000035130 New energy: -10089.8745336896 LBFGS step = 0.000003513 Function value and RMS = -10089.8745336896 0.0000056458 after 8473 LBFGS steps Proposed step size: 0.0000091489 New energy: -10089.8745336775 LBFGS step = 0.000009149 Function value and RMS = -10089.8745336775 0.0000048242 after 8474 LBFGS steps Proposed step size: 0.0000094851 New energy: -10089.8745336514 LBFGS step = 0.000009485 Function value and RMS = -10089.8745336514 0.0000043679 after 8475 LBFGS steps Proposed step size: 0.0000118458 New energy: -10089.8745336346 LBFGS step = 0.000011846 Function value and RMS = -10089.8745336346 0.0000048716 after 8476 LBFGS steps Proposed step size: 0.0000051489 New energy: -10089.8745336691 LBFGS step = 0.000005149 Function value and RMS = -10089.8745336691 0.0000047286 after 8477 LBFGS steps Proposed step size: 0.0000045370 New energy: -10089.8745336561 LBFGS step = 0.000004537 Function value and RMS = -10089.8745336561 0.0000045887 after 8478 LBFGS steps Proposed step size: 0.0000074490 New energy: -10089.8745336737 LBFGS step = 0.000007449 Function value and RMS = -10089.8745336737 0.0000072594 after 8479 LBFGS steps Proposed step size: 0.0000019405 New energy: -10089.8745336123 LBFGS step = 0.000001940 Function value and RMS = -10089.8745336123 0.0000040392 after 8480 LBFGS steps Proposed step size: 0.0000034261 New energy: -10089.8745336393 LBFGS step = 0.000003426 Function value and RMS = -10089.8745336393 0.0000041753 after 8481 LBFGS steps Proposed step size: 0.0000076998 New energy: -10089.8745336942 LBFGS step = 0.000007700 Function value and RMS = -10089.8745336942 0.0000050694 after 8482 LBFGS steps Proposed step size: 0.0000154753 New energy: -10089.8745336309 LBFGS step = 0.000015475 Function value and RMS = -10089.8745336309 0.0000120483 after 8483 LBFGS steps Proposed step size: 0.0000035137 New energy: -10089.8745336859 LBFGS step = 0.000003514 Function value and RMS = -10089.8745336859 0.0000043675 after 8484 LBFGS steps Proposed step size: 0.0000030341 New energy: -10089.8745336793 LBFGS step = 0.000003034 Function value and RMS = -10089.8745336793 0.0000033703 after 8485 LBFGS steps Proposed step size: 0.0000059977 New energy: -10089.8745336253 LBFGS step = 0.000005998 Function value and RMS = -10089.8745336253 0.0000044714 after 8486 LBFGS steps Proposed step size: 0.0000085551 New energy: -10089.8745336011 LBFGS step = 0.000008555 Function value and RMS = -10089.8745336011 0.0000050776 after 8487 LBFGS steps Proposed step size: 0.0000211185 New energy: -10089.8745336635 LBFGS step = 0.000021118 Function value and RMS = -10089.8745336635 0.0000178960 after 8488 LBFGS steps Proposed step size: 0.0000041313 New energy: -10089.8745336430 LBFGS step = 0.000004131 Function value and RMS = -10089.8745336430 0.0000041447 after 8489 LBFGS steps Proposed step size: 0.0000003128 New energy: -10089.8745336477 LBFGS step = 0.000000313 Function value and RMS = -10089.8745336477 0.0000032769 after 8490 LBFGS steps Proposed step size: 0.0000054042 New energy: -10089.8745336011 LBFGS step = 0.000005404 Function value and RMS = -10089.8745336011 0.0000046802 after 8491 LBFGS steps Proposed step size: 0.0000094308 New energy: -10089.8745336458 LBFGS step = 0.000009431 Function value and RMS = -10089.8745336458 0.0000055068 after 8492 LBFGS steps Proposed step size: 0.0000282197 New energy: -10089.8745336235 LBFGS step = 0.000028220 Function value and RMS = -10089.8745336235 0.0000192700 after 8493 LBFGS steps Proposed step size: 0.0000042108 New energy: -10089.8745337101 LBFGS step = 0.000004211 Function value and RMS = -10089.8745337101 0.0000041705 after 8494 LBFGS steps Proposed step size: 0.0000010389 New energy: -10089.8745337138 LBFGS step = 0.000001039 Function value and RMS = -10089.8745337138 0.0000033802 after 8495 LBFGS steps Proposed step size: 0.0000072759 New energy: -10089.8745336095 LBFGS step = 0.000007276 Function value and RMS = -10089.8745336095 0.0000047534 after 8496 LBFGS steps Proposed step size: 0.0000103922 New energy: -10089.8745336896 LBFGS step = 0.000010392 Function value and RMS = -10089.8745336896 0.0000070786 after 8497 LBFGS steps Proposed step size: 0.0000166137 New energy: -10089.8745336672 LBFGS step = 0.000016614 Function value and RMS = -10089.8745336672 0.0000055516 after 8498 LBFGS steps Proposed step size: 0.0000062712 New energy: -10089.8745336635 LBFGS step = 0.000006271 Function value and RMS = -10089.8745336635 0.0000041881 after 8499 LBFGS steps Proposed step size: 0.0000087132 New energy: -10089.8745336281 LBFGS step = 0.000008713 Function value and RMS = -10089.8745336281 0.0000058976 after 8500 LBFGS steps Proposed step size: 0.0000066366 New energy: -10089.8745336570 LBFGS step = 0.000006637 Function value and RMS = -10089.8745336570 0.0000064139 after 8501 LBFGS steps Proposed step size: 0.0000085425 New energy: -10089.8745336570 LBFGS step = 0.000008543 Function value and RMS = -10089.8745336570 0.0000051525 after 8502 LBFGS steps Proposed step size: 0.0000165447 New energy: -10089.8745336328 LBFGS step = 0.000016545 Function value and RMS = -10089.8745336328 0.0000091967 after 8503 LBFGS steps Proposed step size: 0.0000060345 New energy: -10089.8745336086 LBFGS step = 0.000006034 Function value and RMS = -10089.8745336086 0.0000050832 after 8504 LBFGS steps Proposed step size: 0.0000019572 New energy: -10089.8745336430 LBFGS step = 0.000001957 Function value and RMS = -10089.8745336430 0.0000045403 after 8505 LBFGS steps Proposed step size: 0.0000092826 New energy: -10089.8745336877 LBFGS step = 0.000009283 Function value and RMS = -10089.8745336877 0.0000054752 after 8506 LBFGS steps Proposed step size: 0.0000114361 New energy: -10089.8745337427 LBFGS step = 0.000011436 Function value and RMS = -10089.8745337427 0.0000106553 after 8507 LBFGS steps Proposed step size: 0.0000004695 New energy: -10089.8745337157 LBFGS step = 0.000000469 Function value and RMS = -10089.8745337157 0.0000046852 after 8508 LBFGS steps Proposed step size: 0.0000036401 New energy: -10089.8745336989 LBFGS step = 0.000003640 Function value and RMS = -10089.8745336989 0.0000034027 after 8509 LBFGS steps Proposed step size: 0.0000075187 New energy: -10089.8745336384 LBFGS step = 0.000007519 Function value and RMS = -10089.8745336384 0.0000047292 after 8510 LBFGS steps Proposed step size: 0.0000102775 New energy: -10089.8745336756 LBFGS step = 0.000010277 Function value and RMS = -10089.8745336756 0.0000050161 after 8511 LBFGS steps Proposed step size: 0.0000213790 New energy: -10089.8745336337 LBFGS step = 0.000021379 Function value and RMS = -10089.8745336337 0.0000209428 after 8512 LBFGS steps Proposed step size: 0.0000006552 New energy: -10089.8745337101 LBFGS step = 0.000000655 Function value and RMS = -10089.8745337101 0.0000048206 after 8513 LBFGS steps Proposed step size: 0.0000005823 New energy: -10089.8745336570 LBFGS step = 0.000000582 Function value and RMS = -10089.8745336570 0.0000030722 after 8514 LBFGS steps Proposed step size: 0.0000056481 New energy: -10089.8745336765 LBFGS step = 0.000005648 Function value and RMS = -10089.8745336765 0.0000039265 after 8515 LBFGS steps Proposed step size: 0.0000073618 New energy: -10089.8745336598 LBFGS step = 0.000007362 Function value and RMS = -10089.8745336598 0.0000047701 after 8516 LBFGS steps Proposed step size: 0.0000220252 New energy: -10089.8745337166 LBFGS step = 0.000022025 Function value and RMS = -10089.8745337166 0.0000104408 after 8517 LBFGS steps Proposed step size: 0.0000014162 New energy: -10089.8745336039 LBFGS step = 0.000001416 Function value and RMS = -10089.8745336039 0.0000037778 after 8518 LBFGS steps Proposed step size: 0.0000009437 New energy: -10089.8745336244 LBFGS step = 0.000000944 Function value and RMS = -10089.8745336244 0.0000038667 after 8519 LBFGS steps Proposed step size: 0.0000062000 New energy: -10089.8745336449 LBFGS step = 0.000006200 Function value and RMS = -10089.8745336449 0.0000051126 after 8520 LBFGS steps Proposed step size: 0.0000167867 New energy: -10089.8745336579 LBFGS step = 0.000016787 Function value and RMS = -10089.8745336579 0.0000133374 after 8521 LBFGS steps Proposed step size: 0.0000017234 New energy: -10089.8745336430 LBFGS step = 0.000001723 Function value and RMS = -10089.8745336430 0.0000042096 after 8522 LBFGS steps Proposed step size: 0.0000041577 New energy: -10089.8745336626 LBFGS step = 0.000004158 Function value and RMS = -10089.8745336626 0.0000034040 after 8523 LBFGS steps Proposed step size: 0.0000085366 New energy: -10089.8745336449 LBFGS step = 0.000008537 Function value and RMS = -10089.8745336449 0.0000042527 after 8524 LBFGS steps Proposed step size: 0.0000121386 New energy: -10089.8745336896 LBFGS step = 0.000012139 Function value and RMS = -10089.8745336896 0.0000053458 after 8525 LBFGS steps Proposed step size: 0.0000257690 New energy: -10089.8745336467 LBFGS step = 0.000025769 Function value and RMS = -10089.8745336467 0.0000131777 after 8526 LBFGS steps Proposed step size: 0.0000068619 New energy: -10089.8745336654 LBFGS step = 0.000006862 Function value and RMS = -10089.8745336654 0.0000034188 after 8527 LBFGS steps Proposed step size: 0.0000016157 New energy: -10089.8745336672 LBFGS step = 0.000001616 Function value and RMS = -10089.8745336672 0.0000030731 after 8528 LBFGS steps Proposed step size: 0.0000023677 New energy: -10089.8745336235 LBFGS step = 0.000002368 Function value and RMS = -10089.8745336235 0.0000041834 after 8529 LBFGS steps Proposed step size: 0.0000093406 New energy: -10089.8745336449 LBFGS step = 0.000009341 Function value and RMS = -10089.8745336449 0.0000090878 after 8530 LBFGS steps Proposed step size: 0.0000073451 New energy: -10089.8745336775 LBFGS step = 0.000007345 Function value and RMS = -10089.8745336775 0.0000043772 after 8531 LBFGS steps Proposed step size: 0.0000092116 New energy: -10089.8745336896 LBFGS step = 0.000009212 Function value and RMS = -10089.8745336896 0.0000033438 after 8532 LBFGS steps Proposed step size: 0.0000089296 New energy: -10089.8745337250 LBFGS step = 0.000008930 Function value and RMS = -10089.8745337250 0.0000040422 after 8533 LBFGS steps Proposed step size: 0.0000116311 New energy: -10089.8745336644 LBFGS step = 0.000011631 Function value and RMS = -10089.8745336644 0.0000059437 after 8534 LBFGS steps Proposed step size: 0.0000147093 New energy: -10089.8745336505 LBFGS step = 0.000014709 Function value and RMS = -10089.8745336505 0.0000066444 after 8535 LBFGS steps Proposed step size: 0.0000027774 New energy: -10089.8745336775 LBFGS step = 0.000002777 Function value and RMS = -10089.8745336775 0.0000033516 after 8536 LBFGS steps Proposed step size: 0.0000029936 New energy: -10089.8745335964 LBFGS step = 0.000002994 Function value and RMS = -10089.8745335964 0.0000038651 after 8537 LBFGS steps Proposed step size: 0.0000027827 New energy: -10089.8745336644 LBFGS step = 0.000002783 Function value and RMS = -10089.8745336644 0.0000046537 after 8538 LBFGS steps Proposed step size: 0.0000152585 New energy: -10089.8745336616 LBFGS step = 0.000015259 Function value and RMS = -10089.8745336616 0.0000116781 after 8539 LBFGS steps Proposed step size: 0.0000073324 New energy: -10089.8745336197 LBFGS step = 0.000007332 Function value and RMS = -10089.8745336197 0.0000039057 after 8540 LBFGS steps Proposed step size: 0.0000058192 New energy: -10089.8745336095 LBFGS step = 0.000005819 Function value and RMS = -10089.8745336095 0.0000032374 after 8541 LBFGS steps Proposed step size: 0.0000102169 New energy: -10089.8745336914 LBFGS step = 0.000010217 Function value and RMS = -10089.8745336914 0.0000042425 after 8542 LBFGS steps Proposed step size: 0.0000106823 New energy: -10089.8745337324 LBFGS step = 0.000010682 Function value and RMS = -10089.8745337324 0.0000055865 after 8543 LBFGS steps Proposed step size: 0.0000180876 New energy: -10089.8745336868 LBFGS step = 0.000018088 Function value and RMS = -10089.8745336868 0.0000083364 after 8544 LBFGS steps Proposed step size: 0.0000027581 New energy: -10089.8745335974 LBFGS step = 0.000002758 Function value and RMS = -10089.8745335974 0.0000035765 after 8545 LBFGS steps Proposed step size: 0.0000034790 New energy: -10089.8745336896 LBFGS step = 0.000003479 Function value and RMS = -10089.8745336896 0.0000037908 after 8546 LBFGS steps Proposed step size: 0.0000016612 New energy: -10089.8745337399 LBFGS step = 0.000001661 Function value and RMS = -10089.8745337399 0.0000047124 after 8547 LBFGS steps Proposed step size: 0.0000105771 New energy: -10089.8745336849 LBFGS step = 0.000010577 Function value and RMS = -10089.8745336849 0.0000080873 after 8548 LBFGS steps Proposed step size: 0.0000134359 New energy: -10089.8745336598 LBFGS step = 0.000013436 Function value and RMS = -10089.8745336598 0.0000044464 after 8549 LBFGS steps Proposed step size: 0.0000098053 New energy: -10089.8745336169 LBFGS step = 0.000009805 Function value and RMS = -10089.8745336169 0.0000035002 after 8550 LBFGS steps Proposed step size: 0.0000142623 New energy: -10089.8745335825 LBFGS step = 0.000014262 Function value and RMS = -10089.8745335825 0.0000054270 after 8551 LBFGS steps Proposed step size: 0.0000103924 New energy: -10089.8745336514 LBFGS step = 0.000010392 Function value and RMS = -10089.8745336514 0.0000062792 after 8552 LBFGS steps Proposed step size: 0.0000025615 New energy: -10089.8745336169 LBFGS step = 0.000002561 Function value and RMS = -10089.8745336169 0.0000047504 after 8553 LBFGS steps Proposed step size: 0.0000048513 New energy: -10089.8745336337 LBFGS step = 0.000004851 Function value and RMS = -10089.8745336337 0.0000057203 after 8554 LBFGS steps Proposed step size: 0.0000054783 New energy: -10089.8745337324 LBFGS step = 0.000005478 Function value and RMS = -10089.8745337324 0.0000074215 after 8555 LBFGS steps Proposed step size: 0.0000012134 New energy: -10089.8745336132 LBFGS step = 0.000001213 Function value and RMS = -10089.8745336132 0.0000045333 after 8556 LBFGS steps Proposed step size: 0.0000090729 New energy: -10089.8745336533 LBFGS step = 0.000009073 Function value and RMS = -10089.8745336533 0.0000035775 after 8557 LBFGS steps Proposed step size: 0.0000089934 New energy: -10089.8745336309 LBFGS step = 0.000008993 Function value and RMS = -10089.8745336309 0.0000042463 after 8558 LBFGS steps Proposed step size: 0.0000136162 New energy: -10089.8745336719 LBFGS step = 0.000013616 Function value and RMS = -10089.8745336719 0.0000064817 after 8559 LBFGS steps Proposed step size: 0.0000221479 New energy: -10089.8745336467 LBFGS step = 0.000022148 Function value and RMS = -10089.8745336467 0.0000105434 after 8560 LBFGS steps Proposed step size: 0.0000084628 New energy: -10089.8745336374 LBFGS step = 0.000008463 Function value and RMS = -10089.8745336374 0.0000031427 after 8561 LBFGS steps Proposed step size: 0.0000020198 New energy: -10089.8745336710 LBFGS step = 0.000002020 Function value and RMS = -10089.8745336710 0.0000029150 after 8562 LBFGS steps Proposed step size: 0.0000013859 New energy: -10089.8745336551 LBFGS step = 0.000001386 Function value and RMS = -10089.8745336551 0.0000040766 after 8563 LBFGS steps Proposed step size: 0.0000090298 New energy: -10089.8745336002 LBFGS step = 0.000009030 Function value and RMS = -10089.8745336002 0.0000074110 after 8564 LBFGS steps Proposed step size: 0.0000106621 New energy: -10089.8745336886 LBFGS step = 0.000010662 Function value and RMS = -10089.8745336886 0.0000042462 after 8565 LBFGS steps Proposed step size: 0.0000081128 New energy: -10089.8745336765 LBFGS step = 0.000008113 Function value and RMS = -10089.8745336765 0.0000031301 after 8566 LBFGS steps Proposed step size: 0.0000116816 New energy: -10089.8745336123 LBFGS step = 0.000011682 Function value and RMS = -10089.8745336123 0.0000044345 after 8567 LBFGS steps Proposed step size: 0.0000079903 New energy: -10089.8745337455 LBFGS step = 0.000007990 Function value and RMS = -10089.8745337455 0.0000057588 after 8568 LBFGS steps Proposed step size: 0.0000042322 New energy: -10089.8745336877 LBFGS step = 0.000004232 Function value and RMS = -10089.8745336877 0.0000042701 after 8569 LBFGS steps Proposed step size: 0.0000055164 New energy: -10089.8745336961 LBFGS step = 0.000005516 Function value and RMS = -10089.8745336961 0.0000049331 after 8570 LBFGS steps Proposed step size: 0.0000013844 New energy: -10089.8745336365 LBFGS step = 0.000001384 Function value and RMS = -10089.8745336365 0.0000047611 after 8571 LBFGS steps Proposed step size: 0.0000015966 New energy: -10089.8745336337 LBFGS step = 0.000001597 Function value and RMS = -10089.8745336337 0.0000041188 after 8572 LBFGS steps Proposed step size: 0.0000131760 New energy: -10089.8745337147 LBFGS step = 0.000013176 Function value and RMS = -10089.8745337147 0.0000078600 after 8573 LBFGS steps Proposed step size: 0.0000073362 New energy: -10089.8745336542 LBFGS step = 0.000007336 Function value and RMS = -10089.8745336542 0.0000046241 after 8574 LBFGS steps Proposed step size: 0.0000011636 New energy: -10089.8745337036 LBFGS step = 0.000001164 Function value and RMS = -10089.8745337036 0.0000032017 after 8575 LBFGS steps Proposed step size: 0.0000059583 New energy: -10089.8745336924 LBFGS step = 0.000005958 Function value and RMS = -10089.8745336924 0.0000026117 after 8576 LBFGS steps Proposed step size: 0.0000072838 New energy: -10089.8745336533 LBFGS step = 0.000007284 Function value and RMS = -10089.8745336533 0.0000060877 after 8577 LBFGS steps Proposed step size: 0.0000029020 New energy: -10089.8745336812 LBFGS step = 0.000002902 Function value and RMS = -10089.8745336812 0.0000036153 after 8578 LBFGS steps Proposed step size: 0.0000039705 New energy: -10089.8745336924 LBFGS step = 0.000003970 Function value and RMS = -10089.8745336924 0.0000029272 after 8579 LBFGS steps Proposed step size: 0.0000045398 New energy: -10089.8745336961 LBFGS step = 0.000004540 Function value and RMS = -10089.8745336961 0.0000036145 after 8580 LBFGS steps Proposed step size: 0.0000095632 New energy: -10089.8745336644 LBFGS step = 0.000009563 Function value and RMS = -10089.8745336644 0.0000064693 after 8581 LBFGS steps Proposed step size: 0.0000032079 New energy: -10089.8745336886 LBFGS step = 0.000003208 Function value and RMS = -10089.8745336886 0.0000031836 after 8582 LBFGS steps Proposed step size: 0.0000026796 New energy: -10089.8745336207 LBFGS step = 0.000002680 Function value and RMS = -10089.8745336207 0.0000030323 after 8583 LBFGS steps Proposed step size: 0.0000040339 New energy: -10089.8745336356 LBFGS step = 0.000004034 Function value and RMS = -10089.8745336356 0.0000036432 after 8584 LBFGS steps Proposed step size: 0.0000086786 New energy: -10089.8745337473 LBFGS step = 0.000008679 Function value and RMS = -10089.8745337473 0.0000071889 after 8585 LBFGS steps Proposed step size: 0.0000042723 New energy: -10089.8745336160 LBFGS step = 0.000004272 Function value and RMS = -10089.8745336160 0.0000032373 after 8586 LBFGS steps Proposed step size: 0.0000027212 New energy: -10089.8745336756 LBFGS step = 0.000002721 Function value and RMS = -10089.8745336756 0.0000025632 after 8587 LBFGS steps Proposed step size: 0.0000038056 New energy: -10089.8745337212 LBFGS step = 0.000003806 Function value and RMS = -10089.8745337212 0.0000033778 after 8588 LBFGS steps Proposed step size: 0.0000065518 New energy: -10089.8745336737 LBFGS step = 0.000006552 Function value and RMS = -10089.8745336737 0.0000057973 after 8589 LBFGS steps Proposed step size: 0.0000047858 New energy: -10089.8745336747 LBFGS step = 0.000004786 Function value and RMS = -10089.8745336747 0.0000035185 after 8590 LBFGS steps Proposed step size: 0.0000035555 New energy: -10089.8745337194 LBFGS step = 0.000003556 Function value and RMS = -10089.8745337194 0.0000027742 after 8591 LBFGS steps Proposed step size: 0.0000035601 New energy: -10089.8745336812 LBFGS step = 0.000003560 Function value and RMS = -10089.8745336812 0.0000040622 after 8592 LBFGS steps Proposed step size: 0.0000043445 New energy: -10089.8745336030 LBFGS step = 0.000004345 Function value and RMS = -10089.8745336030 0.0000041614 after 8593 LBFGS steps Proposed step size: 0.0000042551 New energy: -10089.8745336784 LBFGS step = 0.000004255 Function value and RMS = -10089.8745336784 0.0000034449 after 8594 LBFGS steps Proposed step size: 0.0000076436 New energy: -10089.8745336393 LBFGS step = 0.000007644 Function value and RMS = -10089.8745336393 0.0000062482 after 8595 LBFGS steps Proposed step size: 0.0000010849 New energy: -10089.8745336980 LBFGS step = 0.000001085 Function value and RMS = -10089.8745336980 0.0000031166 after 8596 LBFGS steps Proposed step size: 0.0000004460 New energy: -10089.8745336849 LBFGS step = 0.000000446 Function value and RMS = -10089.8745336849 0.0000029041 after 8597 LBFGS steps Proposed step size: 0.0000035607 New energy: -10089.8745337129 LBFGS step = 0.000003561 Function value and RMS = -10089.8745337129 0.0000036783 after 8598 LBFGS steps Proposed step size: 0.0000069978 New energy: -10089.8745336263 LBFGS step = 0.000006998 Function value and RMS = -10089.8745336263 0.0000073472 after 8599 LBFGS steps Proposed step size: 0.0000018156 New energy: -10089.8745336970 LBFGS step = 0.000001816 Function value and RMS = -10089.8745336970 0.0000033526 after 8600 LBFGS steps Proposed step size: 0.0000035757 New energy: -10089.8745336309 LBFGS step = 0.000003576 Function value and RMS = -10089.8745336309 0.0000026108 after 8601 LBFGS steps Proposed step size: 0.0000046874 New energy: -10089.8745335778 LBFGS step = 0.000004687 Function value and RMS = -10089.8745335778 0.0000032450 after 8602 LBFGS steps Proposed step size: 0.0000072060 New energy: -10089.8745336607 LBFGS step = 0.000007206 Function value and RMS = -10089.8745336607 0.0000035829 after 8603 LBFGS steps Proposed step size: 0.0000160058 New energy: -10089.8745336570 LBFGS step = 0.000016006 Function value and RMS = -10089.8745336570 0.0000174424 after 8604 LBFGS steps Proposed step size: 0.0000057620 New energy: -10089.8745336747 LBFGS step = 0.000005762 Function value and RMS = -10089.8745336747 0.0000028255 after 8605 LBFGS steps Proposed step size: 0.0000003150 New energy: -10089.8745336179 LBFGS step = 0.000000315 Function value and RMS = -10089.8745336179 0.0000021598 after 8606 LBFGS steps Proposed step size: 0.0000026297 New energy: -10089.8745337185 LBFGS step = 0.000002630 Function value and RMS = -10089.8745337185 0.0000028026 after 8607 LBFGS steps Proposed step size: 0.0000047345 New energy: -10089.8745336216 LBFGS step = 0.000004734 Function value and RMS = -10089.8745336216 0.0000034426 after 8608 LBFGS steps Proposed step size: 0.0000152558 New energy: -10089.8745336374 LBFGS step = 0.000015256 Function value and RMS = -10089.8745336374 0.0000092558 after 8609 LBFGS steps Proposed step size: 0.0000014643 New energy: -10089.8745336840 LBFGS step = 0.000001464 Function value and RMS = -10089.8745336840 0.0000024592 after 8610 LBFGS steps Proposed step size: 0.0000003789 New energy: -10089.8745336225 LBFGS step = 0.000000379 Function value and RMS = -10089.8745336225 0.0000023269 after 8611 LBFGS steps Proposed step size: 0.0000035245 New energy: -10089.8745336225 LBFGS step = 0.000003524 Function value and RMS = -10089.8745336225 0.0000031483 after 8612 LBFGS steps Proposed step size: 0.0000064910 New energy: -10089.8745336328 LBFGS step = 0.000006491 Function value and RMS = -10089.8745336328 0.0000074654 after 8613 LBFGS steps Proposed step size: 0.0000035685 New energy: -10089.8745336309 LBFGS step = 0.000003569 Function value and RMS = -10089.8745336309 0.0000031791 after 8614 LBFGS steps Proposed step size: 0.0000033230 New energy: -10089.8745337082 LBFGS step = 0.000003323 Function value and RMS = -10089.8745337082 0.0000023564 after 8615 LBFGS steps Proposed step size: 0.0000038639 New energy: -10089.8745336318 LBFGS step = 0.000003864 Function value and RMS = -10089.8745336318 0.0000028779 after 8616 LBFGS steps Proposed step size: 0.0000060438 New energy: -10089.8745336486 LBFGS step = 0.000006044 Function value and RMS = -10089.8745336486 0.0000041781 after 8617 LBFGS steps Proposed step size: 0.0000089455 New energy: -10089.8745336654 LBFGS step = 0.000008946 Function value and RMS = -10089.8745336654 0.0000042860 after 8618 LBFGS steps Proposed step size: 0.0000003368 New energy: -10089.8745336188 LBFGS step = 0.000000337 Function value and RMS = -10089.8745336188 0.0000022887 after 8619 LBFGS steps Proposed step size: 0.0000004581 New energy: -10089.8745336495 LBFGS step = 0.000000458 Function value and RMS = -10089.8745336495 0.0000027258 after 8620 LBFGS steps Proposed step size: 0.0000021477 New energy: -10089.8745336300 LBFGS step = 0.000002148 Function value and RMS = -10089.8745336300 0.0000034420 after 8621 LBFGS steps Proposed step size: 0.0000074889 New energy: -10089.8745336803 LBFGS step = 0.000007489 Function value and RMS = -10089.8745336803 0.0000042145 after 8622 LBFGS steps Proposed step size: 0.0000051277 New energy: -10089.8745336672 LBFGS step = 0.000005128 Function value and RMS = -10089.8745336672 0.0000030377 after 8623 LBFGS steps Proposed step size: 0.0000040772 New energy: -10089.8745336495 LBFGS step = 0.000004077 Function value and RMS = -10089.8745336495 0.0000029454 after 8624 LBFGS steps Proposed step size: 0.0000047320 New energy: -10089.8745336784 LBFGS step = 0.000004732 Function value and RMS = -10089.8745336784 0.0000035979 after 8625 LBFGS steps Proposed step size: 0.0000055199 New energy: -10089.8745336160 LBFGS step = 0.000005520 Function value and RMS = -10089.8745336160 0.0000040185 after 8626 LBFGS steps Proposed step size: 0.0000028812 New energy: -10089.8745336356 LBFGS step = 0.000002881 Function value and RMS = -10089.8745336356 0.0000029316 after 8627 LBFGS steps Proposed step size: 0.0000031430 New energy: -10089.8745336719 LBFGS step = 0.000003143 Function value and RMS = -10089.8745336719 0.0000030024 after 8628 LBFGS steps Proposed step size: 0.0000029307 New energy: -10089.8745336505 LBFGS step = 0.000002931 Function value and RMS = -10089.8745336505 0.0000033368 after 8629 LBFGS steps Proposed step size: 0.0000057931 New energy: -10089.8745336439 LBFGS step = 0.000005793 Function value and RMS = -10089.8745336439 0.0000034138 after 8630 LBFGS steps Proposed step size: 0.0000067737 New energy: -10089.8745336859 LBFGS step = 0.000006774 Function value and RMS = -10089.8745336859 0.0000038655 after 8631 LBFGS steps Proposed step size: 0.0000018009 New energy: -10089.8745336859 LBFGS step = 0.000001801 Function value and RMS = -10089.8745336859 0.0000026048 after 8632 LBFGS steps Proposed step size: 0.0000029906 New energy: -10089.8745336467 LBFGS step = 0.000002991 Function value and RMS = -10089.8745336467 0.0000029168 after 8633 LBFGS steps Proposed step size: 0.0000035704 New energy: -10089.8745336439 LBFGS step = 0.000003570 Function value and RMS = -10089.8745336439 0.0000035080 after 8634 LBFGS steps Proposed step size: 0.0000068937 New energy: -10089.8745337073 LBFGS step = 0.000006894 Function value and RMS = -10089.8745337073 0.0000050083 after 8635 LBFGS steps Proposed step size: 0.0000022295 New energy: -10089.8745336579 LBFGS step = 0.000002230 Function value and RMS = -10089.8745336579 0.0000027755 after 8636 LBFGS steps Proposed step size: 0.0000010119 New energy: -10089.8745336467 LBFGS step = 0.000001012 Function value and RMS = -10089.8745336467 0.0000027319 after 8637 LBFGS steps Proposed step size: 0.0000027145 New energy: -10089.8745335760 LBFGS step = 0.000002715 Function value and RMS = -10089.8745335760 0.0000030204 after 8638 LBFGS steps Proposed step size: 0.0000076454 New energy: -10089.8745336495 LBFGS step = 0.000007645 Function value and RMS = -10089.8745336495 0.0000075526 after 8639 LBFGS steps Proposed step size: 0.0000006766 New energy: -10089.8745336412 LBFGS step = 0.000000677 Function value and RMS = -10089.8745336412 0.0000027985 after 8640 LBFGS steps Proposed step size: 0.0000016354 New energy: -10089.8745336803 LBFGS step = 0.000001635 Function value and RMS = -10089.8745336803 0.0000020495 after 8641 LBFGS steps Proposed step size: 0.0000029791 New energy: -10089.8745337352 LBFGS step = 0.000002979 Function value and RMS = -10089.8745337352 0.0000027394 after 8642 LBFGS steps Proposed step size: 0.0000040517 New energy: -10089.8745336402 LBFGS step = 0.000004052 Function value and RMS = -10089.8745336402 0.0000029493 after 8643 LBFGS steps Proposed step size: 0.0000085807 New energy: -10089.8745336737 LBFGS step = 0.000008581 Function value and RMS = -10089.8745336737 0.0000067640 after 8644 LBFGS steps Proposed step size: 0.0000048384 New energy: -10089.8745336961 LBFGS step = 0.000004838 Function value and RMS = -10089.8745336961 0.0000023171 after 8645 LBFGS steps Proposed step size: 0.0000003250 New energy: -10089.8745336821 LBFGS step = 0.000000325 Function value and RMS = -10089.8745336821 0.0000018221 after 8646 LBFGS steps Proposed step size: 0.0000014351 New energy: -10089.8745336235 LBFGS step = 0.000001435 Function value and RMS = -10089.8745336235 0.0000028321 after 8647 LBFGS steps Proposed step size: 0.0000037261 New energy: -10089.8745336570 LBFGS step = 0.000003726 Function value and RMS = -10089.8745336570 0.0000052476 after 8648 LBFGS steps Proposed step size: 0.0000014850 New energy: -10089.8745336570 LBFGS step = 0.000001485 Function value and RMS = -10089.8745336570 0.0000025913 after 8649 LBFGS steps Proposed step size: 0.0000039104 New energy: -10089.8745336514 LBFGS step = 0.000003910 Function value and RMS = -10089.8745336514 0.0000021092 after 8650 LBFGS steps Proposed step size: 0.0000032984 New energy: -10089.8745336533 LBFGS step = 0.000003298 Function value and RMS = -10089.8745336533 0.0000024717 after 8651 LBFGS steps Proposed step size: 0.0000061333 New energy: -10089.8745336086 LBFGS step = 0.000006133 Function value and RMS = -10089.8745336086 0.0000037372 after 8652 LBFGS steps Proposed step size: 0.0000093572 New energy: -10089.8745336533 LBFGS step = 0.000009357 Function value and RMS = -10089.8745336533 0.0000058062 after 8653 LBFGS steps Proposed step size: 0.0000027062 New energy: -10089.8745336672 LBFGS step = 0.000002706 Function value and RMS = -10089.8745336672 0.0000019833 after 8654 LBFGS steps Proposed step size: 0.0000010840 New energy: -10089.8745335843 LBFGS step = 0.000001084 Function value and RMS = -10089.8745335843 0.0000019778 after 8655 LBFGS steps Proposed step size: 0.0000008380 New energy: -10089.8745336337 LBFGS step = 0.000000838 Function value and RMS = -10089.8745336337 0.0000025808 after 8656 LBFGS steps Proposed step size: 0.0000046567 New energy: -10089.8745335713 LBFGS step = 0.000004657 Function value and RMS = -10089.8745335713 0.0000054142 after 8657 LBFGS steps Proposed step size: 0.0000047118 New energy: -10089.8745336598 LBFGS step = 0.000004712 Function value and RMS = -10089.8745336598 0.0000026181 after 8658 LBFGS steps Proposed step size: 0.0000037348 New energy: -10089.8745336337 LBFGS step = 0.000003735 Function value and RMS = -10089.8745336337 0.0000020121 after 8659 LBFGS steps Proposed step size: 0.0000052634 New energy: -10089.8745336840 LBFGS step = 0.000005263 Function value and RMS = -10089.8745336840 0.0000024987 after 8660 LBFGS steps Proposed step size: 0.0000046797 New energy: -10089.8745337026 LBFGS step = 0.000004680 Function value and RMS = -10089.8745337026 0.0000042210 after 8661 LBFGS steps Proposed step size: 0.0000022063 New energy: -10089.8745335974 LBFGS step = 0.000002206 Function value and RMS = -10089.8745335974 0.0000025424 after 8662 LBFGS steps Proposed step size: 0.0000006899 New energy: -10089.8745337138 LBFGS step = 0.000000690 Function value and RMS = -10089.8745337138 0.0000019087 after 8663 LBFGS steps Proposed step size: 0.0000006563 New energy: -10089.8745336812 LBFGS step = 0.000000656 Function value and RMS = -10089.8745336812 0.0000025599 after 8664 LBFGS steps Proposed step size: 0.0000021184 New energy: -10089.8745336523 LBFGS step = 0.000002118 Function value and RMS = -10089.8745336523 0.0000028883 after 8665 LBFGS steps Proposed step size: 0.0000031965 New energy: -10089.8745335825 LBFGS step = 0.000003197 Function value and RMS = -10089.8745335825 0.0000025656 after 8666 LBFGS steps Proposed step size: 0.0000059106 New energy: -10089.8745336765 LBFGS step = 0.000005911 Function value and RMS = -10089.8745336765 0.0000028619 after 8667 LBFGS steps Proposed step size: 0.0000033709 New energy: -10089.8745336141 LBFGS step = 0.000003371 Function value and RMS = -10089.8745336141 0.0000025260 after 8668 LBFGS steps Proposed step size: 0.0000024420 New energy: -10089.8745335946 LBFGS step = 0.000002442 Function value and RMS = -10089.8745335946 0.0000025247 after 8669 LBFGS steps Proposed step size: 0.0000043817 New energy: -10089.8745336365 LBFGS step = 0.000004382 Function value and RMS = -10089.8745336365 0.0000048945 after 8670 LBFGS steps Proposed step size: 0.0000017471 New energy: -10089.8745336616 LBFGS step = 0.000001747 Function value and RMS = -10089.8745336616 0.0000023173 after 8671 LBFGS steps Proposed step size: 0.0000006420 New energy: -10089.8745336225 LBFGS step = 0.000000642 Function value and RMS = -10089.8745336225 0.0000022905 after 8672 LBFGS steps Proposed step size: 0.0000023631 New energy: -10089.8745337185 LBFGS step = 0.000002363 Function value and RMS = -10089.8745337185 0.0000028066 after 8673 LBFGS steps Proposed step size: 0.0000063629 New energy: -10089.8745336104 LBFGS step = 0.000006363 Function value and RMS = -10089.8745336104 0.0000064867 after 8674 LBFGS steps Proposed step size: 0.0000014290 New energy: -10089.8745336439 LBFGS step = 0.000001429 Function value and RMS = -10089.8745336439 0.0000027906 after 8675 LBFGS steps Proposed step size: 0.0000023718 New energy: -10089.8745336700 LBFGS step = 0.000002372 Function value and RMS = -10089.8745336700 0.0000018482 after 8676 LBFGS steps Proposed step size: 0.0000027961 New energy: -10089.8745336924 LBFGS step = 0.000002796 Function value and RMS = -10089.8745336924 0.0000024279 after 8677 LBFGS steps Proposed step size: 0.0000036590 New energy: -10089.8745337464 LBFGS step = 0.000003659 Function value and RMS = -10089.8745337464 0.0000027270 after 8678 LBFGS steps Proposed step size: 0.0000078430 New energy: -10089.8745336374 LBFGS step = 0.000007843 Function value and RMS = -10089.8745336374 0.0000072400 after 8679 LBFGS steps Proposed step size: 0.0000007722 New energy: -10089.8745336765 LBFGS step = 0.000000772 Function value and RMS = -10089.8745336765 0.0000021081 after 8680 LBFGS steps Proposed step size: 0.0000006203 New energy: -10089.8745336831 LBFGS step = 0.000000620 Function value and RMS = -10089.8745336831 0.0000015813 after 8681 LBFGS steps Proposed step size: 0.0000011464 New energy: -10089.8745336384 LBFGS step = 0.000001146 Function value and RMS = -10089.8745336384 0.0000021612 after 8682 LBFGS steps Proposed step size: 0.0000026627 New energy: -10089.8745336113 LBFGS step = 0.000002663 Function value and RMS = -10089.8745336113 0.0000027758 after 8683 LBFGS steps Proposed step size: 0.0000076817 New energy: -10089.8745336495 LBFGS step = 0.000007682 Function value and RMS = -10089.8745336495 0.0000051514 after 8684 LBFGS steps Proposed step size: 0.0000004461 New energy: -10089.8745336803 LBFGS step = 0.000000446 Function value and RMS = -10089.8745336803 0.0000018534 after 8685 LBFGS steps Proposed step size: 0.0000009738 New energy: -10089.8745336561 LBFGS step = 0.000000974 Function value and RMS = -10089.8745336561 0.0000020095 after 8686 LBFGS steps Proposed step size: 0.0000020989 New energy: -10089.8745336374 LBFGS step = 0.000002099 Function value and RMS = -10089.8745336374 0.0000024882 after 8687 LBFGS steps Proposed step size: 0.0000046468 New energy: -10089.8745336570 LBFGS step = 0.000004647 Function value and RMS = -10089.8745336570 0.0000064677 after 8688 LBFGS steps Proposed step size: 0.0000021016 New energy: -10089.8745335769 LBFGS step = 0.000002102 Function value and RMS = -10089.8745335769 0.0000024824 after 8689 LBFGS steps Proposed step size: 0.0000013150 New energy: -10089.8745336384 LBFGS step = 0.000001315 Function value and RMS = -10089.8745336384 0.0000017470 after 8690 LBFGS steps Proposed step size: 0.0000020278 New energy: -10089.8745336849 LBFGS step = 0.000002028 Function value and RMS = -10089.8745336849 0.0000021699 after 8691 LBFGS steps Proposed step size: 0.0000034032 New energy: -10089.8745335890 LBFGS step = 0.000003403 Function value and RMS = -10089.8745335890 0.0000025826 after 8692 LBFGS steps Proposed step size: 0.0000087268 New energy: -10089.8745336812 LBFGS step = 0.000008727 Function value and RMS = -10089.8745336812 0.0000076513 after 8693 LBFGS steps Proposed step size: 0.0000009368 New energy: -10089.8745336374 LBFGS step = 0.000000937 Function value and RMS = -10089.8745336374 0.0000018989 after 8694 LBFGS steps Proposed step size: 0.0000002295 New energy: -10089.8745336477 LBFGS step = 0.000000229 Function value and RMS = -10089.8745336477 0.0000016110 after 8695 LBFGS steps Proposed step size: 0.0000017288 New energy: -10089.8745336710 LBFGS step = 0.000001729 Function value and RMS = -10089.8745336710 0.0000020536 after 8696 LBFGS steps Proposed step size: 0.0000034856 New energy: -10089.8745336179 LBFGS step = 0.000003486 Function value and RMS = -10089.8745336179 0.0000031207 after 8697 LBFGS steps Proposed step size: 0.0000058974 New energy: -10089.8745336775 LBFGS step = 0.000005897 Function value and RMS = -10089.8745336775 0.0000029119 after 8698 LBFGS steps Proposed step size: 0.0000018379 New energy: -10089.8745336626 LBFGS step = 0.000001838 Function value and RMS = -10089.8745336626 0.0000018444 after 8699 LBFGS steps Proposed step size: 0.0000027644 New energy: -10089.8745336775 LBFGS step = 0.000002764 Function value and RMS = -10089.8745336775 0.0000023299 after 8700 LBFGS steps Proposed step size: 0.0000024193 New energy: -10089.8745336980 LBFGS step = 0.000002419 Function value and RMS = -10089.8745336980 0.0000028941 after 8701 LBFGS steps Proposed step size: 0.0000038390 New energy: -10089.8745336719 LBFGS step = 0.000003839 Function value and RMS = -10089.8745336719 0.0000022174 after 8702 LBFGS steps Proposed step size: 0.0000039786 New energy: -10089.8745337240 LBFGS step = 0.000003979 Function value and RMS = -10089.8745337240 0.0000043001 after 8703 LBFGS steps Proposed step size: 0.0000005870 New energy: -10089.8745336495 LBFGS step = 0.000000587 Function value and RMS = -10089.8745336495 0.0000020466 after 8704 LBFGS steps Proposed step size: 0.0000004828 New energy: -10089.8745336626 LBFGS step = 0.000000483 Function value and RMS = -10089.8745336626 0.0000019107 after 8705 LBFGS steps Proposed step size: 0.0000021069 New energy: -10089.8745336477 LBFGS step = 0.000002107 Function value and RMS = -10089.8745336477 0.0000022996 after 8706 LBFGS steps Proposed step size: 0.0000039049 New energy: -10089.8745336598 LBFGS step = 0.000003905 Function value and RMS = -10089.8745336598 0.0000043081 after 8707 LBFGS steps Proposed step size: 0.0000030408 New energy: -10089.8745336803 LBFGS step = 0.000003041 Function value and RMS = -10089.8745336803 0.0000021044 after 8708 LBFGS steps Proposed step size: 0.0000022073 New energy: -10089.8745336393 LBFGS step = 0.000002207 Function value and RMS = -10089.8745336393 0.0000016672 after 8709 LBFGS steps Proposed step size: 0.0000024220 New energy: -10089.8745336654 LBFGS step = 0.000002422 Function value and RMS = -10089.8745336654 0.0000022710 after 8710 LBFGS steps Proposed step size: 0.0000031732 New energy: -10089.8745336654 LBFGS step = 0.000003173 Function value and RMS = -10089.8745336654 0.0000037704 after 8711 LBFGS steps Proposed step size: 0.0000009219 New energy: -10089.8745335992 LBFGS step = 0.000000922 Function value and RMS = -10089.8745335992 0.0000020661 after 8712 LBFGS steps Proposed step size: 0.0000012203 New energy: -10089.8745337175 LBFGS step = 0.000001220 Function value and RMS = -10089.8745337175 0.0000018571 after 8713 LBFGS steps Proposed step size: 0.0000018521 New energy: -10089.8745336225 LBFGS step = 0.000001852 Function value and RMS = -10089.8745336225 0.0000023146 after 8714 LBFGS steps Proposed step size: 0.0000047748 New energy: -10089.8745337185 LBFGS step = 0.000004775 Function value and RMS = -10089.8745337185 0.0000048080 after 8715 LBFGS steps Proposed step size: 0.0000022106 New energy: -10089.8745336635 LBFGS step = 0.000002211 Function value and RMS = -10089.8745336635 0.0000020013 after 8716 LBFGS steps Proposed step size: 0.0000016051 New energy: -10089.8745336868 LBFGS step = 0.000001605 Function value and RMS = -10089.8745336868 0.0000017627 after 8717 LBFGS steps Proposed step size: 0.0000024599 New energy: -10089.8745336486 LBFGS step = 0.000002460 Function value and RMS = -10089.8745336486 0.0000022467 after 8718 LBFGS steps Proposed step size: 0.0000037049 New energy: -10089.8745336030 LBFGS step = 0.000003705 Function value and RMS = -10089.8745336030 0.0000031302 after 8719 LBFGS steps Proposed step size: 0.0000046456 New energy: -10089.8745336989 LBFGS step = 0.000004646 Function value and RMS = -10089.8745336989 0.0000024951 after 8720 LBFGS steps Proposed step size: 0.0000011365 New energy: -10089.8745336980 LBFGS step = 0.000001136 Function value and RMS = -10089.8745336980 0.0000018298 after 8721 LBFGS steps Proposed step size: 0.0000017136 New energy: -10089.8745336328 LBFGS step = 0.000001714 Function value and RMS = -10089.8745336328 0.0000023917 after 8722 LBFGS steps Proposed step size: 0.0000018529 New energy: -10089.8745336412 LBFGS step = 0.000001853 Function value and RMS = -10089.8745336412 0.0000025754 after 8723 LBFGS steps Proposed step size: 0.0000043517 New energy: -10089.8745336458 LBFGS step = 0.000004352 Function value and RMS = -10089.8745336458 0.0000023359 after 8724 LBFGS steps Proposed step size: 0.0000058218 New energy: -10089.8745336682 LBFGS step = 0.000005822 Function value and RMS = -10089.8745336682 0.0000056510 after 8725 LBFGS steps Proposed step size: 0.0000001370 New energy: -10089.8745336412 LBFGS step = 0.000000137 Function value and RMS = -10089.8745336412 0.0000020712 after 8726 LBFGS steps Proposed step size: 0.0000003439 New energy: -10089.8745336412 LBFGS step = 0.000000344 Function value and RMS = -10089.8745336412 0.0000017562 after 8727 LBFGS steps Proposed step size: 0.0000018880 New energy: -10089.8745336365 LBFGS step = 0.000001888 Function value and RMS = -10089.8745336365 0.0000023206 after 8728 LBFGS steps Proposed step size: 0.0000034670 New energy: -10089.8745336747 LBFGS step = 0.000003467 Function value and RMS = -10089.8745336747 0.0000025734 after 8729 LBFGS steps Proposed step size: 0.0000089074 New energy: -10089.8745336449 LBFGS step = 0.000008907 Function value and RMS = -10089.8745336449 0.0000105268 after 8730 LBFGS steps Proposed step size: 0.0000017549 New energy: -10089.8745336495 LBFGS step = 0.000001755 Function value and RMS = -10089.8745336495 0.0000020976 after 8731 LBFGS steps Proposed step size: 0.0000005360 New energy: -10089.8745336337 LBFGS step = 0.000000536 Function value and RMS = -10089.8745336337 0.0000015641 after 8732 LBFGS steps Proposed step size: 0.0000031646 New energy: -10089.8745336607 LBFGS step = 0.000003165 Function value and RMS = -10089.8745336607 0.0000021307 after 8733 LBFGS steps Proposed step size: 0.0000035128 New energy: -10089.8745336756 LBFGS step = 0.000003513 Function value and RMS = -10089.8745336756 0.0000024490 after 8734 LBFGS steps Proposed step size: 0.0000104370 New energy: -10089.8745336179 LBFGS step = 0.000010437 Function value and RMS = -10089.8745336179 0.0000084471 after 8735 LBFGS steps Proposed step size: 0.0000026552 New energy: -10089.8745336365 LBFGS step = 0.000002655 Function value and RMS = -10089.8745336365 0.0000017274 after 8736 LBFGS steps Proposed step size: 0.0000002574 New energy: -10089.8745336821 LBFGS step = 0.000000257 Function value and RMS = -10089.8745336821 0.0000014945 after 8737 LBFGS steps Proposed step size: 0.0000017347 New energy: -10089.8745336328 LBFGS step = 0.000001735 Function value and RMS = -10089.8745336328 0.0000020947 after 8738 LBFGS steps Proposed step size: 0.0000033348 New energy: -10089.8745336840 LBFGS step = 0.000003335 Function value and RMS = -10089.8745336840 0.0000046160 after 8739 LBFGS steps Proposed step size: 0.0000023676 New energy: -10089.8745336868 LBFGS step = 0.000002368 Function value and RMS = -10089.8745336868 0.0000021475 after 8740 LBFGS steps Proposed step size: 0.0000029245 New energy: -10089.8745336877 LBFGS step = 0.000002925 Function value and RMS = -10089.8745336877 0.0000016278 after 8741 LBFGS steps Proposed step size: 0.0000026656 New energy: -10089.8745336877 LBFGS step = 0.000002666 Function value and RMS = -10089.8745336877 0.0000020140 after 8742 LBFGS steps Proposed step size: 0.0000042261 New energy: -10089.8745336365 LBFGS step = 0.000004226 Function value and RMS = -10089.8745336365 0.0000030433 after 8743 LBFGS steps Proposed step size: 0.0000055829 New energy: -10089.8745336961 LBFGS step = 0.000005583 Function value and RMS = -10089.8745336961 0.0000032328 after 8744 LBFGS steps Proposed step size: 0.0000005578 New energy: -10089.8745336328 LBFGS step = 0.000000558 Function value and RMS = -10089.8745336328 0.0000016452 after 8745 LBFGS steps Proposed step size: 0.0000004385 New energy: -10089.8745336859 LBFGS step = 0.000000438 Function value and RMS = -10089.8745336859 0.0000018588 after 8746 LBFGS steps Proposed step size: 0.0000013241 New energy: -10089.8745335955 LBFGS step = 0.000001324 Function value and RMS = -10089.8745335955 0.0000022154 after 8747 LBFGS steps Proposed step size: 0.0000057497 New energy: -10089.8745336765 LBFGS step = 0.000005750 Function value and RMS = -10089.8745336765 0.0000046428 after 8748 LBFGS steps Proposed step size: 0.0000018565 New energy: -10089.8745337315 LBFGS step = 0.000001857 Function value and RMS = -10089.8745337315 0.0000016343 after 8749 LBFGS steps Proposed step size: 0.0000010832 New energy: -10089.8745337185 LBFGS step = 0.000001083 Function value and RMS = -10089.8745337185 0.0000014732 after 8750 LBFGS steps Proposed step size: 0.0000022277 New energy: -10089.8745336160 LBFGS step = 0.000002228 Function value and RMS = -10089.8745336160 0.0000018218 after 8751 LBFGS steps Proposed step size: 0.0000032471 New energy: -10089.8745336914 LBFGS step = 0.000003247 Function value and RMS = -10089.8745336914 0.0000034746 after 8752 LBFGS steps Proposed step size: 0.0000016752 New energy: -10089.8745337185 LBFGS step = 0.000001675 Function value and RMS = -10089.8745337185 0.0000017752 after 8753 LBFGS steps Proposed step size: 0.0000007949 New energy: -10089.8745336924 LBFGS step = 0.000000795 Function value and RMS = -10089.8745336924 0.0000014165 after 8754 LBFGS steps Proposed step size: 0.0000010330 New energy: -10089.8745336421 LBFGS step = 0.000001033 Function value and RMS = -10089.8745336421 0.0000018397 after 8755 LBFGS steps Proposed step size: 0.0000024211 New energy: -10089.8745336691 LBFGS step = 0.000002421 Function value and RMS = -10089.8745336691 0.0000028539 after 8756 LBFGS steps Proposed step size: 0.0000020869 New energy: -10089.8745336151 LBFGS step = 0.000002087 Function value and RMS = -10089.8745336151 0.0000017948 after 8757 LBFGS steps Proposed step size: 0.0000023561 New energy: -10089.8745336756 LBFGS step = 0.000002356 Function value and RMS = -10089.8745336756 0.0000015310 after 8758 LBFGS steps Proposed step size: 0.0000024269 New energy: -10089.8745336933 LBFGS step = 0.000002427 Function value and RMS = -10089.8745336933 0.0000023019 after 8759 LBFGS steps Proposed step size: 0.0000020024 New energy: -10089.8745336263 LBFGS step = 0.000002002 Function value and RMS = -10089.8745336263 0.0000019599 after 8760 LBFGS steps Proposed step size: 0.0000017655 New energy: -10089.8745335843 LBFGS step = 0.000001765 Function value and RMS = -10089.8745335843 0.0000017025 after 8761 LBFGS steps Proposed step size: 0.0000025751 New energy: -10089.8745336393 LBFGS step = 0.000002575 Function value and RMS = -10089.8745336393 0.0000034082 after 8762 LBFGS steps Proposed step size: 0.0000007031 New energy: -10089.8745336961 LBFGS step = 0.000000703 Function value and RMS = -10089.8745336961 0.0000017385 after 8763 LBFGS steps Proposed step size: 0.0000006337 New energy: -10089.8745336635 LBFGS step = 0.000000634 Function value and RMS = -10089.8745336635 0.0000016949 after 8764 LBFGS steps Proposed step size: 0.0000022107 New energy: -10089.8745336281 LBFGS step = 0.000002211 Function value and RMS = -10089.8745336281 0.0000020110 after 8765 LBFGS steps Proposed step size: 0.0000033668 New energy: -10089.8745336030 LBFGS step = 0.000003367 Function value and RMS = -10089.8745336030 0.0000038674 after 8766 LBFGS steps Proposed step size: 0.0000020715 New energy: -10089.8745337091 LBFGS step = 0.000002071 Function value and RMS = -10089.8745337091 0.0000019133 after 8767 LBFGS steps Proposed step size: 0.0000021817 New energy: -10089.8745337045 LBFGS step = 0.000002182 Function value and RMS = -10089.8745337045 0.0000014839 after 8768 LBFGS steps Proposed step size: 0.0000019525 New energy: -10089.8745336886 LBFGS step = 0.000001953 Function value and RMS = -10089.8745336886 0.0000018924 after 8769 LBFGS steps Proposed step size: 0.0000033159 New energy: -10089.8745336737 LBFGS step = 0.000003316 Function value and RMS = -10089.8745336737 0.0000036323 after 8770 LBFGS steps Proposed step size: 0.0000013989 New energy: -10089.8745337008 LBFGS step = 0.000001399 Function value and RMS = -10089.8745337008 0.0000017489 after 8771 LBFGS steps Proposed step size: 0.0000008064 New energy: -10089.8745336961 LBFGS step = 0.000000806 Function value and RMS = -10089.8745336961 0.0000014246 after 8772 LBFGS steps Proposed step size: 0.0000014440 New energy: -10089.8745336644 LBFGS step = 0.000001444 Function value and RMS = -10089.8745336644 0.0000018404 after 8773 LBFGS steps Proposed step size: 0.0000029751 New energy: -10089.8745336710 LBFGS step = 0.000002975 Function value and RMS = -10089.8745336710 0.0000037985 after 8774 LBFGS steps Proposed step size: 0.0000012285 New energy: -10089.8745336728 LBFGS step = 0.000001228 Function value and RMS = -10089.8745336728 0.0000017459 after 8775 LBFGS steps Proposed step size: 0.0000016074 New energy: -10089.8745336831 LBFGS step = 0.000001607 Function value and RMS = -10089.8745336831 0.0000014192 after 8776 LBFGS steps Proposed step size: 0.0000018725 New energy: -10089.8745337343 LBFGS step = 0.000001872 Function value and RMS = -10089.8745337343 0.0000017759 after 8777 LBFGS steps Proposed step size: 0.0000028045 New energy: -10089.8745336607 LBFGS step = 0.000002804 Function value and RMS = -10089.8745336607 0.0000020147 after 8778 LBFGS steps Proposed step size: 0.0000063787 New energy: -10089.8745336561 LBFGS step = 0.000006379 Function value and RMS = -10089.8745336561 0.0000075783 after 8779 LBFGS steps Proposed step size: 0.0000020207 New energy: -10089.8745336216 LBFGS step = 0.000002021 Function value and RMS = -10089.8745336216 0.0000014790 after 8780 LBFGS steps Proposed step size: 0.0000002197 New energy: -10089.8745336076 LBFGS step = 0.000000220 Function value and RMS = -10089.8745336076 0.0000012232 after 8781 LBFGS steps Proposed step size: 0.0000011369 New energy: -10089.8745336253 LBFGS step = 0.000001137 Function value and RMS = -10089.8745336253 0.0000016973 after 8782 LBFGS steps Proposed step size: 0.0000022609 New energy: -10089.8745336616 LBFGS step = 0.000002261 Function value and RMS = -10089.8745336616 0.0000026537 after 8783 LBFGS steps Proposed step size: 0.0000039483 New energy: -10089.8745336756 LBFGS step = 0.000003948 Function value and RMS = -10089.8745336756 0.0000018983 after 8784 LBFGS steps Proposed step size: 0.0000020635 New energy: -10089.8745336561 LBFGS step = 0.000002063 Function value and RMS = -10089.8745336561 0.0000014499 after 8785 LBFGS steps Proposed step size: 0.0000032163 New energy: -10089.8745336831 LBFGS step = 0.000003216 Function value and RMS = -10089.8745336831 0.0000024182 after 8786 LBFGS steps Proposed step size: 0.0000010388 New energy: -10089.8745336281 LBFGS step = 0.000001039 Function value and RMS = -10089.8745336281 0.0000019923 after 8787 LBFGS steps Proposed step size: 0.0000007146 New energy: -10089.8745336607 LBFGS step = 0.000000715 Function value and RMS = -10089.8745336607 0.0000018034 after 8788 LBFGS steps Proposed step size: 0.0000020144 New energy: -10089.8745337157 LBFGS step = 0.000002014 Function value and RMS = -10089.8745337157 0.0000022182 after 8789 LBFGS steps Proposed step size: 0.0000024732 New energy: -10089.8745336765 LBFGS step = 0.000002473 Function value and RMS = -10089.8745336765 0.0000031095 after 8790 LBFGS steps Proposed step size: 0.0000003623 New energy: -10089.8745336430 LBFGS step = 0.000000362 Function value and RMS = -10089.8745336430 0.0000016968 after 8791 LBFGS steps Proposed step size: 0.0000015510 New energy: -10089.8745336803 LBFGS step = 0.000001551 Function value and RMS = -10089.8745336803 0.0000014711 after 8792 LBFGS steps Proposed step size: 0.0000018588 New energy: -10089.8745336598 LBFGS step = 0.000001859 Function value and RMS = -10089.8745336598 0.0000016920 after 8793 LBFGS steps Proposed step size: 0.0000031819 New energy: -10089.8745336831 LBFGS step = 0.000003182 Function value and RMS = -10089.8745336831 0.0000019970 after 8794 LBFGS steps Proposed step size: 0.0000067312 New energy: -10089.8745336626 LBFGS step = 0.000006731 Function value and RMS = -10089.8745336626 0.0000073630 after 8795 LBFGS steps Proposed step size: 0.0000023511 New energy: -10089.8745336430 LBFGS step = 0.000002351 Function value and RMS = -10089.8745336430 0.0000013405 after 8796 LBFGS steps Proposed step size: 0.0000002801 New energy: -10089.8745336365 LBFGS step = 0.000000280 Function value and RMS = -10089.8745336365 0.0000011464 after 8797 LBFGS steps Proposed step size: 0.0000008305 New energy: -10089.8745336300 LBFGS step = 0.000000831 Function value and RMS = -10089.8745336300 0.0000015216 after 8798 LBFGS steps Proposed step size: 0.0000022262 New energy: -10089.8745336896 LBFGS step = 0.000002226 Function value and RMS = -10089.8745336896 0.0000030716 after 8799 LBFGS steps Proposed step size: 0.0000023959 New energy: -10089.8745336467 LBFGS step = 0.000002396 Function value and RMS = -10089.8745336467 0.0000016643 after 8800 LBFGS steps Proposed step size: 0.0000021597 New energy: -10089.8745336374 LBFGS step = 0.000002160 Function value and RMS = -10089.8745336374 0.0000012639 after 8801 LBFGS steps Proposed step size: 0.0000025036 New energy: -10089.8745336169 LBFGS step = 0.000002504 Function value and RMS = -10089.8745336169 0.0000018104 after 8802 LBFGS steps Proposed step size: 0.0000026520 New energy: -10089.8745336803 LBFGS step = 0.000002652 Function value and RMS = -10089.8745336803 0.0000025246 after 8803 LBFGS steps Proposed step size: 0.0000007358 New energy: -10089.8745336756 LBFGS step = 0.000000736 Function value and RMS = -10089.8745336756 0.0000016391 after 8804 LBFGS steps Proposed step size: 0.0000009763 New energy: -10089.8745336737 LBFGS step = 0.000000976 Function value and RMS = -10089.8745336737 0.0000014321 after 8805 LBFGS steps Proposed step size: 0.0000011034 New energy: -10089.8745336812 LBFGS step = 0.000001103 Function value and RMS = -10089.8745336812 0.0000019785 after 8806 LBFGS steps Proposed step size: 0.0000016902 New energy: -10089.8745336626 LBFGS step = 0.000001690 Function value and RMS = -10089.8745336626 0.0000016856 after 8807 LBFGS steps Proposed step size: 0.0000039814 New energy: -10089.8745336803 LBFGS step = 0.000003981 Function value and RMS = -10089.8745336803 0.0000033126 after 8808 LBFGS steps Proposed step size: 0.0000014606 New energy: -10089.8745336831 LBFGS step = 0.000001461 Function value and RMS = -10089.8745336831 0.0000013788 after 8809 LBFGS steps Proposed step size: 0.0000004882 New energy: -10089.8745336384 LBFGS step = 0.000000488 Function value and RMS = -10089.8745336384 0.0000013272 after 8810 LBFGS steps Proposed step size: 0.0000018055 New energy: -10089.8745336263 LBFGS step = 0.000001806 Function value and RMS = -10089.8745336263 0.0000017528 after 8811 LBFGS steps Proposed step size: 0.0000030652 New energy: -10089.8745337212 LBFGS step = 0.000003065 Function value and RMS = -10089.8745337212 0.0000046710 after 8812 LBFGS steps Proposed step size: 0.0000002577 New energy: -10089.8745336588 LBFGS step = 0.000000258 Function value and RMS = -10089.8745336588 0.0000015333 after 8813 LBFGS steps Proposed step size: 0.0000005190 New energy: -10089.8745336328 LBFGS step = 0.000000519 Function value and RMS = -10089.8745336328 0.0000010969 after 8814 LBFGS steps Proposed step size: 0.0000016891 New energy: -10089.8745337036 LBFGS step = 0.000001689 Function value and RMS = -10089.8745337036 0.0000015748 after 8815 LBFGS steps Proposed step size: 0.0000022707 New energy: -10089.8745336803 LBFGS step = 0.000002271 Function value and RMS = -10089.8745336803 0.0000017345 after 8816 LBFGS steps Proposed step size: 0.0000046936 New energy: -10089.8745336700 LBFGS step = 0.000004694 Function value and RMS = -10089.8745336700 0.0000055367 after 8817 LBFGS steps Proposed step size: 0.0000010345 New energy: -10089.8745336728 LBFGS step = 0.000001034 Function value and RMS = -10089.8745336728 0.0000014915 after 8818 LBFGS steps Proposed step size: 0.0000002735 New energy: -10089.8745336374 LBFGS step = 0.000000273 Function value and RMS = -10089.8745336374 0.0000009663 after 8819 LBFGS steps Diagonal inverse Hessian elements = 0.0005526035 Reason for termination: Convergence achieved Resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7563199401 0.1230147130 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 1000 First step factor: 0.1254348738 ,factor on device: 0.1254348738 ,G norm: 7.9722645692 Proposed step size: 0.7972264569 New energy: -10078.2012417354 Function increased from -10088.7563199401 to -10078.2012417354 - reducing step size to 0.0100000000 New energy: -10088.7223908585 Function increased from -10088.7563199401 to -10088.7223908585 - reducing step size to 0.0010000000 New energy: -10088.7631555032 LBFGS step = 0.001000000 Function value and RMS = -10088.7631555032 0.0880541192 after 1 LBFGS steps Proposed step size: 0.0026029764 New energy: -10088.7706726808 LBFGS step = 0.002602976 Function value and RMS = -10088.7706726808 0.0116086207 after 2 LBFGS steps Proposed step size: 0.0003545467 New energy: -10088.7709212145 LBFGS step = 0.000354547 Function value and RMS = -10088.7709212145 0.0112614081 after 3 LBFGS steps Proposed step size: 0.0071085822 New energy: -10088.7744386429 LBFGS step = 0.007108582 Function value and RMS = -10088.7744386429 0.0263567472 after 4 LBFGS steps Proposed step size: 0.0112147487 New energy: -10088.7792626405 LBFGS step = 0.011214749 Function value and RMS = -10088.7792626405 0.0446927581 after 5 LBFGS steps Proposed step size: 0.0547594448 New energy: -10088.8007337218 LBFGS step = 0.054759445 Function value and RMS = -10088.8007337218 0.0969524552 after 6 LBFGS steps Proposed step size: 0.1817038987 New energy: -10088.7799978061 Function increased from -10088.8007337218 to -10088.7799978061 - reducing step size to 0.0100000000 New energy: -10088.8050727742 LBFGS step = 0.010000000 Function value and RMS = -10088.8050727742 0.1071077345 after 7 LBFGS steps Proposed step size: 0.2658820741 New energy: -10088.8011070769 Function increased from -10088.8050727742 to -10088.8011070769 - reducing step size to 0.0100000000 New energy: -10088.8102926975 LBFGS step = 0.010000000 Function value and RMS = -10088.8102926975 0.1162969442 after 8 LBFGS steps Proposed step size: 0.4254243717 New energy: -10088.8073290912 Function increased from -10088.8102926975 to -10088.8073290912 - reducing step size to 0.0100000000 New energy: -10088.8160419855 LBFGS step = 0.010000000 Function value and RMS = -10088.8160419855 0.1256693925 after 9 LBFGS steps Proposed step size: 0.3317590082 New energy: -10088.8098051455 Function increased from -10088.8160419855 to -10088.8098051455 - reducing step size to 0.0100000000 New energy: -10088.8222254980 LBFGS step = 0.010000000 Function value and RMS = -10088.8222254980 0.1356006342 after 10 LBFGS steps Proposed step size: 0.2340597130 New energy: -10088.8112217514 Function increased from -10088.8222254980 to -10088.8112217514 - reducing step size to 0.0100000000 New energy: -10088.8288539061 LBFGS step = 0.010000000 Function value and RMS = -10088.8288539061 0.1462008113 after 11 LBFGS steps Proposed step size: 0.1722451132 New energy: -10088.8128137086 Function increased from -10088.8288539061 to -10088.8128137086 - reducing step size to 0.0100000000 New energy: -10088.8360018432 LBFGS step = 0.010000000 Function value and RMS = -10088.8360018432 0.1574612074 after 12 LBFGS steps Proposed step size: 0.1340502185 New energy: -10088.8154469579 Function increased from -10088.8360018432 to -10088.8154469579 - reducing step size to 0.0100000000 New energy: -10088.8438000493 LBFGS step = 0.010000000 Function value and RMS = -10088.8438000493 0.1693025291 after 13 LBFGS steps Proposed step size: 0.1096339021 New energy: -10088.8198979609 Function increased from -10088.8438000493 to -10088.8198979609 - reducing step size to 0.0100000000 New energy: -10088.8524359372 LBFGS step = 0.010000000 Function value and RMS = -10088.8524359372 0.1815864568 after 14 LBFGS steps Proposed step size: 0.0934762355 New energy: -10088.8420646060 Function increased from -10088.8524359372 to -10088.8420646060 - reducing step size to 0.0093476236 New energy: -10088.8615569016 LBFGS step = 0.009347624 Function value and RMS = -10088.8615569016 0.1931860392 after 15 LBFGS steps Proposed step size: 0.0841806998 New energy: -10088.8719646512 LBFGS step = 0.084180700 Function value and RMS = -10088.8719646512 0.4131988015 after 16 LBFGS steps Proposed step size: 0.0501999176 New energy: -10088.9160488360 LBFGS step = 0.050199918 Function value and RMS = -10088.9160488360 0.2276863695 after 17 LBFGS steps Proposed step size: 0.0067094568 New energy: -10088.9380795974 LBFGS step = 0.006709457 Function value and RMS = -10088.9380795974 0.2148838343 after 18 LBFGS steps Proposed step size: 0.0432294299 New energy: -10089.0163995707 LBFGS step = 0.043229430 Function value and RMS = -10089.0163995707 0.2548210977 after 19 LBFGS steps Proposed step size: 0.0273248827 New energy: -10089.0691068936 LBFGS step = 0.027324883 Function value and RMS = -10089.0691068936 0.2459745533 after 20 LBFGS steps Proposed step size: 0.0560791668 New energy: -10089.1330120880 LBFGS step = 0.056079167 Function value and RMS = -10089.1330120880 0.2631902337 after 21 LBFGS steps Proposed step size: 0.0358499321 New energy: -10089.2110907920 LBFGS step = 0.035849932 Function value and RMS = -10089.2110907920 0.1569257636 after 22 LBFGS steps Proposed step size: 0.0278364710 New energy: -10089.2637666464 LBFGS step = 0.027836471 Function value and RMS = -10089.2637666464 0.1453193054 after 23 LBFGS steps Proposed step size: 0.0427881158 New energy: -10089.3144990131 LBFGS step = 0.042788116 Function value and RMS = -10089.3144990131 0.1580744946 after 24 LBFGS steps Proposed step size: 0.0614953777 New energy: -10089.3296009181 LBFGS step = 0.061495378 Function value and RMS = -10089.3296009181 0.2328875906 after 25 LBFGS steps Proposed step size: 0.0310213982 New energy: -10089.3274018997 Function increased from -10089.3296009181 to -10089.3274018997 - reducing step size to 0.0031021398 New energy: -10089.3398417914 LBFGS step = 0.003102140 Function value and RMS = -10089.3398417914 0.2117333170 after 26 LBFGS steps Proposed step size: 0.0140128545 New energy: -10089.3884024248 LBFGS step = 0.014012854 Function value and RMS = -10089.3884024248 0.0684542445 after 27 LBFGS steps Proposed step size: 0.0167739446 New energy: -10089.4054280231 LBFGS step = 0.016773945 Function value and RMS = -10089.4054280231 0.0687583404 after 28 LBFGS steps Proposed step size: 0.0333622437 New energy: -10089.4284640485 LBFGS step = 0.033362244 Function value and RMS = -10089.4284640485 0.0644555681 after 29 LBFGS steps Proposed step size: 0.0420326629 New energy: -10089.4299150975 LBFGS step = 0.042032663 Function value and RMS = -10089.4299150975 0.2178925044 after 30 LBFGS steps Proposed step size: 0.0061989109 New energy: -10089.4594225110 LBFGS step = 0.006198911 Function value and RMS = -10089.4594225110 0.0493126388 after 31 LBFGS steps Proposed step size: 0.0096616836 New energy: -10089.4634959036 LBFGS step = 0.009661684 Function value and RMS = -10089.4634959036 0.0385853499 after 32 LBFGS steps Proposed step size: 0.0082718677 New energy: -10089.4691452067 LBFGS step = 0.008271868 Function value and RMS = -10089.4691452067 0.0398967503 after 33 LBFGS steps Proposed step size: 0.0134287833 New energy: -10089.4772309270 LBFGS step = 0.013428783 Function value and RMS = -10089.4772309270 0.0469770984 after 34 LBFGS steps Proposed step size: 0.0158330231 New energy: -10089.4813119834 LBFGS step = 0.015833023 Function value and RMS = -10089.4813119834 0.0793337554 after 35 LBFGS steps Proposed step size: 0.0028713986 New energy: -10089.4872465469 LBFGS step = 0.002871399 Function value and RMS = -10089.4872465469 0.0341273134 after 36 LBFGS steps Proposed step size: 0.0040942099 New energy: -10089.4911470870 LBFGS step = 0.004094210 Function value and RMS = -10089.4911470870 0.0314132608 after 37 LBFGS steps Proposed step size: 0.0086223625 New energy: -10089.4957383443 LBFGS step = 0.008622363 Function value and RMS = -10089.4957383443 0.0432579089 after 38 LBFGS steps Proposed step size: 0.0176407522 New energy: -10089.5024586711 LBFGS step = 0.017640752 Function value and RMS = -10089.5024586711 0.0567063776 after 39 LBFGS steps Proposed step size: 0.0228989813 New energy: -10089.5046026176 LBFGS step = 0.022898981 Function value and RMS = -10089.5046026176 0.0723521087 after 40 LBFGS steps Proposed step size: 0.0069422262 New energy: -10089.5092051905 LBFGS step = 0.006942226 Function value and RMS = -10089.5092051905 0.0266595695 after 41 LBFGS steps Proposed step size: 0.0025967746 New energy: -10089.5108942287 LBFGS step = 0.002596775 Function value and RMS = -10089.5108942287 0.0229186173 after 42 LBFGS steps Proposed step size: 0.0049482206 New energy: -10089.5134314140 LBFGS step = 0.004948221 Function value and RMS = -10089.5134314140 0.0300405297 after 43 LBFGS steps Proposed step size: 0.0082851279 New energy: -10089.5168064646 LBFGS step = 0.008285128 Function value and RMS = -10089.5168064646 0.0408102557 after 44 LBFGS steps Proposed step size: 0.0147043186 New energy: -10089.5200618226 LBFGS step = 0.014704319 Function value and RMS = -10089.5200618226 0.0392578384 after 45 LBFGS steps Proposed step size: 0.0061280754 New energy: -10089.5228006793 LBFGS step = 0.006128075 Function value and RMS = -10089.5228006793 0.0243737218 after 46 LBFGS steps Proposed step size: 0.0108601705 New energy: -10089.5260180430 LBFGS step = 0.010860170 Function value and RMS = -10089.5260180430 0.0315076948 after 47 LBFGS steps Proposed step size: 0.0099834037 New energy: -10089.5286664255 LBFGS step = 0.009983404 Function value and RMS = -10089.5286664255 0.0347193787 after 48 LBFGS steps Proposed step size: 0.0199672367 New energy: -10089.5309315873 LBFGS step = 0.019967237 Function value and RMS = -10089.5309315873 0.0638478818 after 49 LBFGS steps Proposed step size: 0.0024700590 New energy: -10089.5342649212 LBFGS step = 0.002470059 Function value and RMS = -10089.5342649212 0.0231618126 after 50 LBFGS steps Proposed step size: 0.0031746675 New energy: -10089.5354418503 LBFGS step = 0.003174667 Function value and RMS = -10089.5354418503 0.0199984751 after 51 LBFGS steps Proposed step size: 0.0060639952 New energy: -10089.5373385940 LBFGS step = 0.006063995 Function value and RMS = -10089.5373385940 0.0256219570 after 52 LBFGS steps Proposed step size: 0.0098255641 New energy: -10089.5399875371 LBFGS step = 0.009825564 Function value and RMS = -10089.5399875371 0.0380828272 after 53 LBFGS steps Proposed step size: 0.0143605031 New energy: -10089.5430423310 LBFGS step = 0.014360503 Function value and RMS = -10089.5430423310 0.0317541552 after 54 LBFGS steps Proposed step size: 0.0121916377 New energy: -10089.5455901511 LBFGS step = 0.012191638 Function value and RMS = -10089.5455901511 0.0270412353 after 55 LBFGS steps Proposed step size: 0.0111115855 New energy: -10089.5479736421 LBFGS step = 0.011111586 Function value and RMS = -10089.5479736421 0.0261675444 after 56 LBFGS steps Proposed step size: 0.0117533873 New energy: -10089.5507272305 LBFGS step = 0.011753387 Function value and RMS = -10089.5507272305 0.0339644555 after 57 LBFGS steps Proposed step size: 0.0131634767 New energy: -10089.5529078646 LBFGS step = 0.013163477 Function value and RMS = -10089.5529078646 0.0364187437 after 58 LBFGS steps Proposed step size: 0.0030847771 New energy: -10089.5545916362 LBFGS step = 0.003084777 Function value and RMS = -10089.5545916362 0.0168449522 after 59 LBFGS steps Proposed step size: 0.0052641912 New energy: -10089.5556702875 LBFGS step = 0.005264191 Function value and RMS = -10089.5556702875 0.0164293333 after 60 LBFGS steps Proposed step size: 0.0041785068 New energy: -10089.5565574430 LBFGS step = 0.004178507 Function value and RMS = -10089.5565574430 0.0194044639 after 61 LBFGS steps Proposed step size: 0.0139157012 New energy: -10089.5582322897 LBFGS step = 0.013915701 Function value and RMS = -10089.5582322897 0.0334081760 after 62 LBFGS steps Proposed step size: 0.0053268989 New energy: -10089.5597896641 LBFGS step = 0.005326899 Function value and RMS = -10089.5597896641 0.0195664128 after 63 LBFGS steps Proposed step size: 0.0038394095 New energy: -10089.5607881425 LBFGS step = 0.003839409 Function value and RMS = -10089.5607881425 0.0194681134 after 64 LBFGS steps Proposed step size: 0.0077305983 New energy: -10089.5624008551 LBFGS step = 0.007730598 Function value and RMS = -10089.5624008551 0.0249140694 after 65 LBFGS steps Proposed step size: 0.0142719120 New energy: -10089.5639585452 LBFGS step = 0.014271912 Function value and RMS = -10089.5639585452 0.0441391365 after 66 LBFGS steps Proposed step size: 0.0069783674 New energy: -10089.5659946697 LBFGS step = 0.006978367 Function value and RMS = -10089.5659946697 0.0243937525 after 67 LBFGS steps Proposed step size: 0.0085436788 New energy: -10089.5677013146 LBFGS step = 0.008543679 Function value and RMS = -10089.5677013146 0.0170438960 after 68 LBFGS steps Proposed step size: 0.0069390649 New energy: -10089.5687901387 LBFGS step = 0.006939065 Function value and RMS = -10089.5687901387 0.0192455705 after 69 LBFGS steps Proposed step size: 0.0130854385 New energy: -10089.5700735487 LBFGS step = 0.013085439 Function value and RMS = -10089.5700735487 0.0337891194 after 70 LBFGS steps Proposed step size: 0.0055276257 New energy: -10089.5714490451 LBFGS step = 0.005527626 Function value and RMS = -10089.5714490451 0.0182461498 after 71 LBFGS steps Proposed step size: 0.0033198706 New energy: -10089.5723704416 LBFGS step = 0.003319871 Function value and RMS = -10089.5723704416 0.0155224365 after 72 LBFGS steps Proposed step size: 0.0050909885 New energy: -10089.5734027168 LBFGS step = 0.005090989 Function value and RMS = -10089.5734027168 0.0189139752 after 73 LBFGS steps Proposed step size: 0.0101877444 New energy: -10089.5745532569 LBFGS step = 0.010187744 Function value and RMS = -10089.5745532569 0.0285017379 after 74 LBFGS steps Proposed step size: 0.0055692130 New energy: -10089.5758015895 LBFGS step = 0.005569213 Function value and RMS = -10089.5758015895 0.0178538533 after 75 LBFGS steps Proposed step size: 0.0090435409 New energy: -10089.5771911666 LBFGS step = 0.009043541 Function value and RMS = -10089.5771911666 0.0169223554 after 76 LBFGS steps Proposed step size: 0.0085151378 New energy: -10089.5782710146 LBFGS step = 0.008515138 Function value and RMS = -10089.5782710146 0.0238333457 after 77 LBFGS steps Proposed step size: 0.0118506867 New energy: -10089.5799615234 LBFGS step = 0.011850687 Function value and RMS = -10089.5799615234 0.0198966538 after 78 LBFGS steps Proposed step size: 0.0154604804 New energy: -10089.5817639492 LBFGS step = 0.015460480 Function value and RMS = -10089.5817639492 0.0275985980 after 79 LBFGS steps Proposed step size: 0.0121816046 New energy: -10089.5830196207 LBFGS step = 0.012181605 Function value and RMS = -10089.5830196207 0.0245911399 after 80 LBFGS steps Proposed step size: 0.0022411211 New energy: -10089.5838861624 LBFGS step = 0.002241121 Function value and RMS = -10089.5838861624 0.0152041471 after 81 LBFGS steps Proposed step size: 0.0026761747 New energy: -10089.5848467806 LBFGS step = 0.002676175 Function value and RMS = -10089.5848467806 0.0145968605 after 82 LBFGS steps Proposed step size: 0.0084780966 New energy: -10089.5859275544 LBFGS step = 0.008478097 Function value and RMS = -10089.5859275544 0.0215251701 after 83 LBFGS steps Proposed step size: 0.0138098825 New energy: -10089.5869937539 LBFGS step = 0.013809883 Function value and RMS = -10089.5869937539 0.0211551946 after 84 LBFGS steps Proposed step size: 0.0065650605 New energy: -10089.5877096727 LBFGS step = 0.006565060 Function value and RMS = -10089.5877096727 0.0134722396 after 85 LBFGS steps Proposed step size: 0.0050830969 New energy: -10089.5882385504 LBFGS step = 0.005083097 Function value and RMS = -10089.5882385504 0.0124641984 after 86 LBFGS steps Proposed step size: 0.0052684923 New energy: -10089.5889035054 LBFGS step = 0.005268492 Function value and RMS = -10089.5889035054 0.0148383640 after 87 LBFGS steps Proposed step size: 0.0094726336 New energy: -10089.5894283652 LBFGS step = 0.009472634 Function value and RMS = -10089.5894283652 0.0302502973 after 88 LBFGS steps Proposed step size: 0.0015839789 New energy: -10089.5902904682 LBFGS step = 0.001583979 Function value and RMS = -10089.5902904682 0.0128578835 after 89 LBFGS steps Proposed step size: 0.0017802261 New energy: -10089.5908114957 LBFGS step = 0.001780226 Function value and RMS = -10089.5908114957 0.0124751941 after 90 LBFGS steps Proposed step size: 0.0043254969 New energy: -10089.5915157273 LBFGS step = 0.004325497 Function value and RMS = -10089.5915157273 0.0165417415 after 91 LBFGS steps Proposed step size: 0.0111163553 New energy: -10089.5925355945 LBFGS step = 0.011116355 Function value and RMS = -10089.5925355945 0.0269036069 after 92 LBFGS steps Proposed step size: 0.0132928866 New energy: -10089.5935081411 LBFGS step = 0.013292887 Function value and RMS = -10089.5935081411 0.0186485596 after 93 LBFGS steps Proposed step size: 0.0033621631 New energy: -10089.5941533381 LBFGS step = 0.003362163 Function value and RMS = -10089.5941533381 0.0114744304 after 94 LBFGS steps Proposed step size: 0.0062364078 New energy: -10089.5949542150 LBFGS step = 0.006236408 Function value and RMS = -10089.5949542150 0.0149611956 after 95 LBFGS steps Proposed step size: 0.0056042059 New energy: -10089.5955590336 LBFGS step = 0.005604206 Function value and RMS = -10089.5955590336 0.0199179680 after 96 LBFGS steps Proposed step size: 0.0086344465 New energy: -10089.5965024764 LBFGS step = 0.008634446 Function value and RMS = -10089.5965024764 0.0165883681 after 97 LBFGS steps Proposed step size: 0.0116019154 New energy: -10089.5971957035 LBFGS step = 0.011601915 Function value and RMS = -10089.5971957035 0.0298096665 after 98 LBFGS steps Proposed step size: 0.0040640496 New energy: -10089.5980941029 LBFGS step = 0.004064050 Function value and RMS = -10089.5980941029 0.0131030009 after 99 LBFGS steps Proposed step size: 0.0019408560 New energy: -10089.5986201828 LBFGS step = 0.001940856 Function value and RMS = -10089.5986201828 0.0131888320 after 100 LBFGS steps Proposed step size: 0.0066878516 New energy: -10089.5994435549 LBFGS step = 0.006687852 Function value and RMS = -10089.5994435549 0.0158563597 after 101 LBFGS steps Proposed step size: 0.0137437099 New energy: -10089.5993260229 Function increased from -10089.5994435549 to -10089.5993260229 - reducing step size to 0.0013743710 New energy: -10089.5996033000 LBFGS step = 0.001374371 Function value and RMS = -10089.5996033000 0.0147745993 after 102 LBFGS steps Proposed step size: 0.0121700144 New energy: -10089.6004948346 LBFGS step = 0.012170014 Function value and RMS = -10089.6004948346 0.0138200567 after 103 LBFGS steps Proposed step size: 0.0091116707 New energy: -10089.6013189191 LBFGS step = 0.009111671 Function value and RMS = -10089.6013189191 0.0129733774 after 104 LBFGS steps Proposed step size: 0.0272918670 New energy: -10089.6020965874 LBFGS step = 0.027291867 Function value and RMS = -10089.6020965874 0.0446862185 after 105 LBFGS steps Proposed step size: 0.0048769180 New energy: -10089.6037206808 LBFGS step = 0.004876918 Function value and RMS = -10089.6037206808 0.0167535878 after 106 LBFGS steps Proposed step size: 0.0016725341 New energy: -10089.6042760676 LBFGS step = 0.001672534 Function value and RMS = -10089.6042760676 0.0133628907 after 107 LBFGS steps Proposed step size: 0.0065288564 New energy: -10089.6053358819 LBFGS step = 0.006528856 Function value and RMS = -10089.6053358819 0.0151747960 after 108 LBFGS steps Proposed step size: 0.0154840222 New energy: -10089.6059569037 LBFGS step = 0.015484022 Function value and RMS = -10089.6059569037 0.0344033047 after 109 LBFGS steps Proposed step size: 0.0066166523 New energy: -10089.6070051668 LBFGS step = 0.006616652 Function value and RMS = -10089.6070051668 0.0178029275 after 110 LBFGS steps Proposed step size: 0.0127912807 New energy: -10089.6079650121 LBFGS step = 0.012791281 Function value and RMS = -10089.6079650121 0.0140025544 after 111 LBFGS steps Proposed step size: 0.0124390928 New energy: -10089.6087750811 LBFGS step = 0.012439093 Function value and RMS = -10089.6087750811 0.0161570921 after 112 LBFGS steps Proposed step size: 0.0219314313 New energy: -10089.6102925539 LBFGS step = 0.021931431 Function value and RMS = -10089.6102925539 0.0267661415 after 113 LBFGS steps Proposed step size: 0.0325757080 New energy: -10089.6115596667 LBFGS step = 0.032575708 Function value and RMS = -10089.6115596667 0.0274543862 after 114 LBFGS steps Proposed step size: 0.0037386768 New energy: -10089.6127877887 LBFGS step = 0.003738677 Function value and RMS = -10089.6127877887 0.0142044189 after 115 LBFGS steps Proposed step size: 0.0037268659 New energy: -10089.6138988808 LBFGS step = 0.003726866 Function value and RMS = -10089.6138988808 0.0168259706 after 116 LBFGS steps Proposed step size: 0.0090493177 New energy: -10089.6150840092 LBFGS step = 0.009049318 Function value and RMS = -10089.6150840092 0.0201666874 after 117 LBFGS steps Proposed step size: 0.0375690907 New energy: -10089.6154555473 LBFGS step = 0.037569091 Function value and RMS = -10089.6154555473 0.0597054681 after 118 LBFGS steps Proposed step size: 0.0086491356 New energy: -10089.6181692416 LBFGS step = 0.008649136 Function value and RMS = -10089.6181692416 0.0162632175 after 119 LBFGS steps Proposed step size: 0.0061384597 New energy: -10089.6187759973 LBFGS step = 0.006138460 Function value and RMS = -10089.6187759973 0.0130284004 after 120 LBFGS steps Proposed step size: 0.0148959688 New energy: -10089.6197423385 LBFGS step = 0.014895969 Function value and RMS = -10089.6197423385 0.0157177948 after 121 LBFGS steps Proposed step size: 0.0194037764 New energy: -10089.6204369599 LBFGS step = 0.019403776 Function value and RMS = -10089.6204369599 0.0360790021 after 122 LBFGS steps Proposed step size: 0.0062792908 New energy: -10089.6215578755 LBFGS step = 0.006279291 Function value and RMS = -10089.6215578755 0.0168228505 after 123 LBFGS steps Proposed step size: 0.0046798244 New energy: -10089.6223732485 LBFGS step = 0.004679824 Function value and RMS = -10089.6223732485 0.0125971390 after 124 LBFGS steps Proposed step size: 0.0056977210 New energy: -10089.6230414910 LBFGS step = 0.005697721 Function value and RMS = -10089.6230414910 0.0147260293 after 125 LBFGS steps Proposed step size: 0.0130395027 New energy: -10089.6239257911 LBFGS step = 0.013039503 Function value and RMS = -10089.6239257911 0.0240141791 after 126 LBFGS steps Proposed step size: 0.0145488126 New energy: -10089.6247753510 LBFGS step = 0.014548813 Function value and RMS = -10089.6247753510 0.0148678542 after 127 LBFGS steps Proposed step size: 0.0034144321 New energy: -10089.6253064172 LBFGS step = 0.003414432 Function value and RMS = -10089.6253064172 0.0110712978 after 128 LBFGS steps Proposed step size: 0.0092860966 New energy: -10089.6261941120 LBFGS step = 0.009286097 Function value and RMS = -10089.6261941120 0.0157669996 after 129 LBFGS steps Proposed step size: 0.0102377431 New energy: -10089.6266773306 LBFGS step = 0.010237743 Function value and RMS = -10089.6266773306 0.0264693809 after 130 LBFGS steps Proposed step size: 0.0039750167 New energy: -10089.6273494903 LBFGS step = 0.003975017 Function value and RMS = -10089.6273494903 0.0155096497 after 131 LBFGS steps Proposed step size: 0.0096286162 New energy: -10089.6282354798 LBFGS step = 0.009628616 Function value and RMS = -10089.6282354798 0.0122455681 after 132 LBFGS steps Proposed step size: 0.0061366330 New energy: -10089.6287224023 LBFGS step = 0.006136633 Function value and RMS = -10089.6287224023 0.0137570240 after 133 LBFGS steps Proposed step size: 0.0185302837 New energy: -10089.6296090037 LBFGS step = 0.018530284 Function value and RMS = -10089.6296090037 0.0309352939 after 134 LBFGS steps Proposed step size: 0.0109461012 New energy: -10089.6305635758 LBFGS step = 0.010946101 Function value and RMS = -10089.6305635758 0.0137148748 after 135 LBFGS steps Proposed step size: 0.0012246177 New energy: -10089.6310207825 LBFGS step = 0.001224618 Function value and RMS = -10089.6310207825 0.0107258794 after 136 LBFGS steps Proposed step size: 0.0049091913 New energy: -10089.6318127094 LBFGS step = 0.004909191 Function value and RMS = -10089.6318127094 0.0153067141 after 137 LBFGS steps Proposed step size: 0.0111639976 New energy: -10089.6322060861 LBFGS step = 0.011163998 Function value and RMS = -10089.6322060861 0.0288796922 after 138 LBFGS steps Proposed step size: 0.0029935176 New energy: -10089.6328221336 LBFGS step = 0.002993518 Function value and RMS = -10089.6328221336 0.0148801192 after 139 LBFGS steps Proposed step size: 0.0091295205 New energy: -10089.6334371259 LBFGS step = 0.009129520 Function value and RMS = -10089.6334371259 0.0106136525 after 140 LBFGS steps Proposed step size: 0.0069938651 New energy: -10089.6338164397 LBFGS step = 0.006993865 Function value and RMS = -10089.6338164397 0.0128039351 after 141 LBFGS steps Proposed step size: 0.0138554368 New energy: -10089.6347595481 LBFGS step = 0.013855437 Function value and RMS = -10089.6347595481 0.0143110019 after 142 LBFGS steps Proposed step size: 0.0296961262 New energy: -10089.6320313662 Function increased from -10089.6347595481 to -10089.6320313662 - reducing step size to 0.0029696126 New energy: -10089.6349764830 LBFGS step = 0.002969613 Function value and RMS = -10089.6349764830 0.0140043775 after 143 LBFGS steps Proposed step size: 0.0127914708 New energy: -10089.6357875066 LBFGS step = 0.012791471 Function value and RMS = -10089.6357875066 0.0121640495 after 144 LBFGS steps Proposed step size: 0.0126013062 New energy: -10089.6367015261 LBFGS step = 0.012601306 Function value and RMS = -10089.6367015261 0.0118175603 after 145 LBFGS steps Proposed step size: 0.0292666547 New energy: -10089.6365528796 Function increased from -10089.6367015261 to -10089.6365528796 - reducing step size to 0.0029266655 New energy: -10089.6369950762 LBFGS step = 0.002926665 Function value and RMS = -10089.6369950762 0.0094854794 after 146 LBFGS steps Proposed step size: 0.0194151301 New energy: -10089.6382928146 LBFGS step = 0.019415130 Function value and RMS = -10089.6382928146 0.0107126208 after 147 LBFGS steps Proposed step size: 0.0149904192 New energy: -10089.6385484226 LBFGS step = 0.014990419 Function value and RMS = -10089.6385484226 0.0370596277 after 148 LBFGS steps Proposed step size: 0.0013022289 New energy: -10089.6395860035 LBFGS step = 0.001302229 Function value and RMS = -10089.6395860035 0.0143601925 after 149 LBFGS steps Proposed step size: 0.0041811465 New energy: -10089.6401773822 LBFGS step = 0.004181146 Function value and RMS = -10089.6401773822 0.0086928509 after 150 LBFGS steps Proposed step size: 0.0072396137 New energy: -10089.6405401081 LBFGS step = 0.007239614 Function value and RMS = -10089.6405401081 0.0099397226 after 151 LBFGS steps Proposed step size: 0.0131903182 New energy: -10089.6412340375 LBFGS step = 0.013190318 Function value and RMS = -10089.6412340375 0.0189427016 after 152 LBFGS steps Proposed step size: 0.0156273639 New energy: -10089.6417092578 LBFGS step = 0.015627364 Function value and RMS = -10089.6417092578 0.0163606573 after 153 LBFGS steps Proposed step size: 0.0011814278 New energy: -10089.6420741752 LBFGS step = 0.001181428 Function value and RMS = -10089.6420741752 0.0091984482 after 154 LBFGS steps Proposed step size: 0.0018475311 New energy: -10089.6424311567 LBFGS step = 0.001847531 Function value and RMS = -10089.6424311567 0.0106446009 after 155 LBFGS steps Proposed step size: 0.0054096198 New energy: -10089.6429339796 LBFGS step = 0.005409620 Function value and RMS = -10089.6429339796 0.0144166175 after 156 LBFGS steps Proposed step size: 0.0141406421 New energy: -10089.6434733579 LBFGS step = 0.014140642 Function value and RMS = -10089.6434733579 0.0235930210 after 157 LBFGS steps Proposed step size: 0.0080020806 New energy: -10089.6440739026 LBFGS step = 0.008002081 Function value and RMS = -10089.6440739026 0.0109226218 after 158 LBFGS steps Proposed step size: 0.0039703567 New energy: -10089.6443509003 LBFGS step = 0.003970357 Function value and RMS = -10089.6443509003 0.0091764612 after 159 LBFGS steps Proposed step size: 0.0073655998 New energy: -10089.6447610995 LBFGS step = 0.007365600 Function value and RMS = -10089.6447610995 0.0113263670 after 160 LBFGS steps Proposed step size: 0.0115392147 New energy: -10089.6451694351 LBFGS step = 0.011539215 Function value and RMS = -10089.6451694351 0.0208831416 after 161 LBFGS steps Proposed step size: 0.0051437145 New energy: -10089.6456410168 LBFGS step = 0.005143715 Function value and RMS = -10089.6456410168 0.0118628409 after 162 LBFGS steps Proposed step size: 0.0048036658 New energy: -10089.6460469402 LBFGS step = 0.004803666 Function value and RMS = -10089.6460469402 0.0087011867 after 163 LBFGS steps Proposed step size: 0.0041770406 New energy: -10089.6463306202 LBFGS step = 0.004177041 Function value and RMS = -10089.6463306202 0.0102339841 after 164 LBFGS steps Proposed step size: 0.0096565855 New energy: -10089.6467339778 LBFGS step = 0.009656586 Function value and RMS = -10089.6467339778 0.0154631729 after 165 LBFGS steps Proposed step size: 0.0062808671 New energy: -10089.6471308395 LBFGS step = 0.006280867 Function value and RMS = -10089.6471308395 0.0109361118 after 166 LBFGS steps Proposed step size: 0.0052939424 New energy: -10089.6474531442 LBFGS step = 0.005293942 Function value and RMS = -10089.6474531442 0.0089363488 after 167 LBFGS steps Proposed step size: 0.0063176969 New energy: -10089.6477600178 LBFGS step = 0.006317697 Function value and RMS = -10089.6477600178 0.0103861359 after 168 LBFGS steps Proposed step size: 0.0069078881 New energy: -10089.6480626939 LBFGS step = 0.006907888 Function value and RMS = -10089.6480626939 0.0114183596 after 169 LBFGS steps Proposed step size: 0.0044286763 New energy: -10089.6483420059 LBFGS step = 0.004428676 Function value and RMS = -10089.6483420059 0.0082588831 after 170 LBFGS steps Proposed step size: 0.0056744422 New energy: -10089.6486260127 LBFGS step = 0.005674442 Function value and RMS = -10089.6486260127 0.0092032099 after 171 LBFGS steps Proposed step size: 0.0035080667 New energy: -10089.6488227025 LBFGS step = 0.003508067 Function value and RMS = -10089.6488227025 0.0097605798 after 172 LBFGS steps Proposed step size: 0.0038296996 New energy: -10089.6490652012 LBFGS step = 0.003829700 Function value and RMS = -10089.6490652012 0.0086111694 after 173 LBFGS steps Proposed step size: 0.0080133845 New energy: -10089.6494130930 LBFGS step = 0.008013385 Function value and RMS = -10089.6494130930 0.0108810668 after 174 LBFGS steps Proposed step size: 0.0045417070 New energy: -10089.6496457895 LBFGS step = 0.004541707 Function value and RMS = -10089.6496457895 0.0110951062 after 175 LBFGS steps Proposed step size: 0.0013449082 New energy: -10089.6498592012 LBFGS step = 0.001344908 Function value and RMS = -10089.6498592012 0.0084615122 after 176 LBFGS steps Proposed step size: 0.0046720456 New energy: -10089.6502366401 LBFGS step = 0.004672046 Function value and RMS = -10089.6502366401 0.0079672165 after 177 LBFGS steps Proposed step size: 0.0045704146 New energy: -10089.6504087644 LBFGS step = 0.004570415 Function value and RMS = -10089.6504087644 0.0145937635 after 178 LBFGS steps Proposed step size: 0.0022031658 New energy: -10089.6506275376 LBFGS step = 0.002203166 Function value and RMS = -10089.6506275376 0.0091044857 after 179 LBFGS steps Proposed step size: 0.0055474371 New energy: -10089.6509640235 LBFGS step = 0.005547437 Function value and RMS = -10089.6509640235 0.0072538031 after 180 LBFGS steps Proposed step size: 0.0033805811 New energy: -10089.6511549167 LBFGS step = 0.003380581 Function value and RMS = -10089.6511549167 0.0084274522 after 181 LBFGS steps Proposed step size: 0.0091595314 New energy: -10089.6513720462 LBFGS step = 0.009159531 Function value and RMS = -10089.6513720462 0.0178806479 after 182 LBFGS steps Proposed step size: 0.0014628999 New energy: -10089.6516909981 LBFGS step = 0.001462900 Function value and RMS = -10089.6516909981 0.0075949448 after 183 LBFGS steps Proposed step size: 0.0006940517 New energy: -10089.6518570744 LBFGS step = 0.000694052 Function value and RMS = -10089.6518570744 0.0072357481 after 184 LBFGS steps Proposed step size: 0.0032072806 New energy: -10089.6521042595 LBFGS step = 0.003207281 Function value and RMS = -10089.6521042595 0.0086615131 after 185 LBFGS steps Proposed step size: 0.0073179178 New energy: -10089.6521971971 LBFGS step = 0.007317918 Function value and RMS = -10089.6521971971 0.0214333676 after 186 LBFGS steps Proposed step size: 0.0016044478 New energy: -10089.6525027733 LBFGS step = 0.001604448 Function value and RMS = -10089.6525027733 0.0085941898 after 187 LBFGS steps Proposed step size: 0.0030123738 New energy: -10089.6526890313 LBFGS step = 0.003012374 Function value and RMS = -10089.6526890313 0.0062241321 after 188 LBFGS steps Proposed step size: 0.0054576179 New energy: -10089.6529333284 LBFGS step = 0.005457618 Function value and RMS = -10089.6529333284 0.0097938763 after 189 LBFGS steps Proposed step size: 0.0080023253 New energy: -10089.6533212289 LBFGS step = 0.008002325 Function value and RMS = -10089.6533212289 0.0121361062 after 190 LBFGS steps Proposed step size: 0.0188450424 New energy: -10089.6535668001 LBFGS step = 0.018845042 Function value and RMS = -10089.6535668001 0.0322125622 after 191 LBFGS steps Proposed step size: 0.0043551160 New energy: -10089.6542772865 LBFGS step = 0.004355116 Function value and RMS = -10089.6542772865 0.0102987341 after 192 LBFGS steps Proposed step size: 0.0009352721 New energy: -10089.6545126475 LBFGS step = 0.000935272 Function value and RMS = -10089.6545126475 0.0064859885 after 193 LBFGS steps Proposed step size: 0.0030916514 New energy: -10089.6547369333 LBFGS step = 0.003091651 Function value and RMS = -10089.6547369333 0.0080643164 after 194 LBFGS steps Proposed step size: 0.0056729595 New energy: -10089.6550250836 LBFGS step = 0.005672960 Function value and RMS = -10089.6550250836 0.0100267381 after 195 LBFGS steps Proposed step size: 0.0173883744 New energy: -10089.6552328058 LBFGS step = 0.017388374 Function value and RMS = -10089.6552328058 0.0230185667 after 196 LBFGS steps Proposed step size: 0.0020290861 New energy: -10089.6557368031 LBFGS step = 0.002029086 Function value and RMS = -10089.6557368031 0.0081028905 after 197 LBFGS steps Proposed step size: 0.0015670785 New energy: -10089.6559271235 LBFGS step = 0.001567079 Function value and RMS = -10089.6559271235 0.0076715123 after 198 LBFGS steps Proposed step size: 0.0053123430 New energy: -10089.6562334411 LBFGS step = 0.005312343 Function value and RMS = -10089.6562334411 0.0094460904 after 199 LBFGS steps Proposed step size: 0.0105852828 New energy: -10089.6565511534 LBFGS step = 0.010585283 Function value and RMS = -10089.6565511534 0.0195439385 after 200 LBFGS steps Proposed step size: 0.0076956131 New energy: -10089.6569669489 LBFGS step = 0.007695613 Function value and RMS = -10089.6569669489 0.0094904363 after 201 LBFGS steps Proposed step size: 0.0048562459 New energy: -10089.6572408350 LBFGS step = 0.004856246 Function value and RMS = -10089.6572408350 0.0073439870 after 202 LBFGS steps Proposed step size: 0.0059985470 New energy: -10089.6575191189 LBFGS step = 0.005998547 Function value and RMS = -10089.6575191189 0.0091710607 after 203 LBFGS steps Proposed step size: 0.0088886959 New energy: -10089.6577514289 LBFGS step = 0.008888696 Function value and RMS = -10089.6577514289 0.0159818873 after 204 LBFGS steps Proposed step size: 0.0035810586 New energy: -10089.6580565618 LBFGS step = 0.003581059 Function value and RMS = -10089.6580565618 0.0089753167 after 205 LBFGS steps Proposed step size: 0.0048687965 New energy: -10089.6583688557 LBFGS step = 0.004868797 Function value and RMS = -10089.6583688557 0.0076914092 after 206 LBFGS steps Proposed step size: 0.0051612008 New energy: -10089.6586091602 LBFGS step = 0.005161201 Function value and RMS = -10089.6586091602 0.0100099392 after 207 LBFGS steps Proposed step size: 0.0111053193 New energy: -10089.6589329755 LBFGS step = 0.011105319 Function value and RMS = -10089.6589329755 0.0145002570 after 208 LBFGS steps Proposed step size: 0.0064931430 New energy: -10089.6592608644 LBFGS step = 0.006493143 Function value and RMS = -10089.6592608644 0.0091491429 after 209 LBFGS steps Proposed step size: 0.0052087113 New energy: -10089.6595319072 LBFGS step = 0.005208711 Function value and RMS = -10089.6595319072 0.0078093755 after 210 LBFGS steps Proposed step size: 0.0060818518 New energy: -10089.6597681306 LBFGS step = 0.006081852 Function value and RMS = -10089.6597681306 0.0102931206 after 211 LBFGS steps Proposed step size: 0.0078773377 New energy: -10089.6600407269 LBFGS step = 0.007877338 Function value and RMS = -10089.6600407269 0.0098362411 after 212 LBFGS steps Proposed step size: 0.0068848931 New energy: -10089.6603273135 LBFGS step = 0.006884893 Function value and RMS = -10089.6603273135 0.0086589570 after 213 LBFGS steps Proposed step size: 0.0118642428 New energy: -10089.6606786344 LBFGS step = 0.011864243 Function value and RMS = -10089.6606786344 0.0106818922 after 214 LBFGS steps Proposed step size: 0.0069891598 New energy: -10089.6609404720 LBFGS step = 0.006989160 Function value and RMS = -10089.6609404720 0.0102635834 after 215 LBFGS steps Proposed step size: 0.0046678440 New energy: -10089.6611734275 LBFGS step = 0.004667844 Function value and RMS = -10089.6611734275 0.0083733434 after 216 LBFGS steps Proposed step size: 0.0082175234 New energy: -10089.6614430286 LBFGS step = 0.008217523 Function value and RMS = -10089.6614430286 0.0094591135 after 217 LBFGS steps Proposed step size: 0.0059866499 New energy: -10089.6616484895 LBFGS step = 0.005986650 Function value and RMS = -10089.6616484895 0.0096704197 after 218 LBFGS steps Proposed step size: 0.0058803098 New energy: -10089.6618832527 LBFGS step = 0.005880310 Function value and RMS = -10089.6618832527 0.0088498103 after 219 LBFGS steps Proposed step size: 0.0128171766 New energy: -10089.6622306425 LBFGS step = 0.012817177 Function value and RMS = -10089.6622306425 0.0134783635 after 220 LBFGS steps Proposed step size: 0.0090459790 New energy: -10089.6624440411 LBFGS step = 0.009045979 Function value and RMS = -10089.6624440411 0.0127912698 after 221 LBFGS steps Proposed step size: 0.0008911042 New energy: -10089.6626331946 LBFGS step = 0.000891104 Function value and RMS = -10089.6626331946 0.0076627118 after 222 LBFGS steps Proposed step size: 0.0028842101 New energy: -10089.6629011612 LBFGS step = 0.002884210 Function value and RMS = -10089.6629011612 0.0071433307 after 223 LBFGS steps Proposed step size: 0.0060985957 New energy: -10089.6631306689 LBFGS step = 0.006098596 Function value and RMS = -10089.6631306689 0.0086750306 after 224 LBFGS steps Proposed step size: 0.0175328841 New energy: -10089.6632689945 LBFGS step = 0.017532884 Function value and RMS = -10089.6632689945 0.0229866643 after 225 LBFGS steps Proposed step size: 0.0049684424 New energy: -10089.6636881363 LBFGS step = 0.004968442 Function value and RMS = -10089.6636881363 0.0076822871 after 226 LBFGS steps Proposed step size: 0.0026075507 New energy: -10089.6638422012 LBFGS step = 0.002607551 Function value and RMS = -10089.6638422012 0.0065595201 after 227 LBFGS steps Proposed step size: 0.0068027146 New energy: -10089.6640824871 LBFGS step = 0.006802715 Function value and RMS = -10089.6640824871 0.0080263254 after 228 LBFGS steps Proposed step size: 0.0099263813 New energy: -10089.6643259125 LBFGS step = 0.009926381 Function value and RMS = -10089.6643259125 0.0137912977 after 229 LBFGS steps Proposed step size: 0.0091276787 New energy: -10089.6646262119 LBFGS step = 0.009127679 Function value and RMS = -10089.6646262119 0.0080076888 after 230 LBFGS steps Proposed step size: 0.0064854089 New energy: -10089.6648892341 LBFGS step = 0.006485409 Function value and RMS = -10089.6648892341 0.0069734854 after 231 LBFGS steps Proposed step size: 0.0094842023 New energy: -10089.6651386693 LBFGS step = 0.009484202 Function value and RMS = -10089.6651386693 0.0136786757 after 232 LBFGS steps Proposed step size: 0.0050970656 New energy: -10089.6653734921 LBFGS step = 0.005097066 Function value and RMS = -10089.6653734921 0.0086190161 after 233 LBFGS steps Proposed step size: 0.0043027212 New energy: -10089.6655674838 LBFGS step = 0.004302721 Function value and RMS = -10089.6655674838 0.0073648552 after 234 LBFGS steps Proposed step size: 0.0082700202 New energy: -10089.6658256892 LBFGS step = 0.008270020 Function value and RMS = -10089.6658256892 0.0089352070 after 235 LBFGS steps Proposed step size: 0.0101239992 New energy: -10089.6660072189 LBFGS step = 0.010123999 Function value and RMS = -10089.6660072189 0.0150666814 after 236 LBFGS steps Proposed step size: 0.0039731681 New energy: -10089.6662489772 LBFGS step = 0.003973168 Function value and RMS = -10089.6662489772 0.0091961843 after 237 LBFGS steps Proposed step size: 0.0076266332 New energy: -10089.6665917207 LBFGS step = 0.007626633 Function value and RMS = -10089.6665917207 0.0080511934 after 238 LBFGS steps Proposed step size: 0.0059857367 New energy: -10089.6668188795 LBFGS step = 0.005985737 Function value and RMS = -10089.6668188795 0.0090684025 after 239 LBFGS steps Proposed step size: 0.0153875310 New energy: -10089.6670357157 LBFGS step = 0.015387531 Function value and RMS = -10089.6670357157 0.0220755271 after 240 LBFGS steps Proposed step size: 0.0048792111 New energy: -10089.6674331753 LBFGS step = 0.004879211 Function value and RMS = -10089.6674331753 0.0081813960 after 241 LBFGS steps Proposed step size: 0.0021476925 New energy: -10089.6676216042 LBFGS step = 0.002147692 Function value and RMS = -10089.6676216042 0.0068262495 after 242 LBFGS steps Proposed step size: 0.0060473690 New energy: -10089.6678773388 LBFGS step = 0.006047369 Function value and RMS = -10089.6678773388 0.0088666230 after 243 LBFGS steps Proposed step size: 0.0099275260 New energy: -10089.6681836238 LBFGS step = 0.009927526 Function value and RMS = -10089.6681836238 0.0126632489 after 244 LBFGS steps Proposed step size: 0.0146647946 New energy: -10089.6685069958 LBFGS step = 0.014664795 Function value and RMS = -10089.6685069958 0.0094112243 after 245 LBFGS steps Proposed step size: 0.0040548545 New energy: -10089.6687240545 LBFGS step = 0.004054855 Function value and RMS = -10089.6687240545 0.0068389840 after 246 LBFGS steps Proposed step size: 0.0047859856 New energy: -10089.6689435598 LBFGS step = 0.004785986 Function value and RMS = -10089.6689435598 0.0081593013 after 247 LBFGS steps Proposed step size: 0.0045103532 New energy: -10089.6691237539 LBFGS step = 0.004510353 Function value and RMS = -10089.6691237539 0.0092805535 after 248 LBFGS steps Proposed step size: 0.0083243517 New energy: -10089.6693955949 LBFGS step = 0.008324352 Function value and RMS = -10089.6693955949 0.0078661834 after 249 LBFGS steps Proposed step size: 0.0129546006 New energy: -10089.6695927959 LBFGS step = 0.012954601 Function value and RMS = -10089.6695927959 0.0149545427 after 250 LBFGS steps Proposed step size: 0.0027869060 New energy: -10089.6698273094 LBFGS step = 0.002786906 Function value and RMS = -10089.6698273094 0.0080241481 after 251 LBFGS steps Proposed step size: 0.0037068041 New energy: -10089.6700220499 LBFGS step = 0.003706804 Function value and RMS = -10089.6700220499 0.0073204654 after 252 LBFGS steps Proposed step size: 0.0070347898 New energy: -10089.6702417806 LBFGS step = 0.007034790 Function value and RMS = -10089.6702417806 0.0083449114 after 253 LBFGS steps Proposed step size: 0.0125509711 New energy: -10089.6703994088 LBFGS step = 0.012550971 Function value and RMS = -10089.6703994088 0.0175817642 after 254 LBFGS steps Proposed step size: 0.0046294477 New energy: -10089.6706613675 LBFGS step = 0.004629448 Function value and RMS = -10089.6706613675 0.0076850807 after 255 LBFGS steps Proposed step size: 0.0038832794 New energy: -10089.6708281059 LBFGS step = 0.003883279 Function value and RMS = -10089.6708281059 0.0062892538 after 256 LBFGS steps Proposed step size: 0.0057337186 New energy: -10089.6710047424 LBFGS step = 0.005733719 Function value and RMS = -10089.6710047424 0.0075001414 after 257 LBFGS steps Proposed step size: 0.0089429978 New energy: -10089.6712412406 LBFGS step = 0.008942998 Function value and RMS = -10089.6712412406 0.0099099169 after 258 LBFGS steps Proposed step size: 0.0146863107 New energy: -10089.6714009196 LBFGS step = 0.014686311 Function value and RMS = -10089.6714009196 0.0127891589 after 259 LBFGS steps Proposed step size: 0.0014211139 New energy: -10089.6715963455 LBFGS step = 0.001421114 Function value and RMS = -10089.6715963455 0.0053984128 after 260 LBFGS steps Proposed step size: 0.0005803105 New energy: -10089.6717106141 LBFGS step = 0.000580310 Function value and RMS = -10089.6717106141 0.0060483461 after 261 LBFGS steps Proposed step size: 0.0032700485 New energy: -10089.6718593491 LBFGS step = 0.003270049 Function value and RMS = -10089.6718593491 0.0073059544 after 262 LBFGS steps Proposed step size: 0.0109533571 New energy: -10089.6719607944 LBFGS step = 0.010953357 Function value and RMS = -10089.6719607944 0.0204196610 after 263 LBFGS steps Proposed step size: 0.0053325938 New energy: -10089.6722635878 LBFGS step = 0.005332594 Function value and RMS = -10089.6722635878 0.0073896090 after 264 LBFGS steps Proposed step size: 0.0047293679 New energy: -10089.6724048993 LBFGS step = 0.004729368 Function value and RMS = -10089.6724048993 0.0058277512 after 265 LBFGS steps Proposed step size: 0.0082238099 New energy: -10089.6725914059 LBFGS step = 0.008223810 Function value and RMS = -10089.6725914059 0.0078632596 after 266 LBFGS steps Proposed step size: 0.0101649330 New energy: -10089.6728643626 LBFGS step = 0.010164933 Function value and RMS = -10089.6728643626 0.0090007355 after 267 LBFGS steps Proposed step size: 0.0247222497 New energy: -10089.6725182384 Function increased from -10089.6728643626 to -10089.6725182384 - reducing step size to 0.0024722250 New energy: -10089.6729420982 LBFGS step = 0.002472225 Function value and RMS = -10089.6729420982 0.0088100601 after 268 LBFGS steps Proposed step size: 0.0161090443 New energy: -10089.6733300285 LBFGS step = 0.016109044 Function value and RMS = -10089.6733300285 0.0072532883 after 269 LBFGS steps Proposed step size: 0.0117748516 New energy: -10089.6736508328 LBFGS step = 0.011774852 Function value and RMS = -10089.6736508328 0.0098587801 after 270 LBFGS steps Proposed step size: 0.0177987674 New energy: -10089.6739431974 LBFGS step = 0.017798767 Function value and RMS = -10089.6739431974 0.0114045117 after 271 LBFGS steps Proposed step size: 0.0033706234 New energy: -10089.6741386363 LBFGS step = 0.003370623 Function value and RMS = -10089.6741386363 0.0057987361 after 272 LBFGS steps Proposed step size: 0.0022882352 New energy: -10089.6742582303 LBFGS step = 0.002288235 Function value and RMS = -10089.6742582303 0.0058975583 after 273 LBFGS steps Proposed step size: 0.0037811914 New energy: -10089.6744409157 LBFGS step = 0.003781191 Function value and RMS = -10089.6744409157 0.0101894404 after 274 LBFGS steps Proposed step size: 0.0098723761 New energy: -10089.6746419258 LBFGS step = 0.009872376 Function value and RMS = -10089.6746419258 0.0080379558 after 275 LBFGS steps Proposed step size: 0.0083741585 New energy: -10089.6747850003 LBFGS step = 0.008374158 Function value and RMS = -10089.6747850003 0.0057226022 after 276 LBFGS steps Proposed step size: 0.0153649097 New energy: -10089.6749602612 LBFGS step = 0.015364910 Function value and RMS = -10089.6749602612 0.0078389539 after 277 LBFGS steps Proposed step size: 0.0074388487 New energy: -10089.6750994697 LBFGS step = 0.007438849 Function value and RMS = -10089.6750994697 0.0085991817 after 278 LBFGS steps Proposed step size: 0.0018295182 New energy: -10089.6752489479 LBFGS step = 0.001829518 Function value and RMS = -10089.6752489479 0.0072594136 after 279 LBFGS steps Proposed step size: 0.0069296189 New energy: -10089.6753812470 LBFGS step = 0.006929619 Function value and RMS = -10089.6753812470 0.0182594322 after 280 LBFGS steps Proposed step size: 0.0008318164 New energy: -10089.6756166313 LBFGS step = 0.000831816 Function value and RMS = -10089.6756166313 0.0060791628 after 281 LBFGS steps Proposed step size: 0.0009248398 New energy: -10089.6756761540 LBFGS step = 0.000924840 Function value and RMS = -10089.6756761540 0.0047541860 after 282 LBFGS steps Proposed step size: 0.0094516018 New energy: -10089.6758842990 LBFGS step = 0.009451602 Function value and RMS = -10089.6758842990 0.0064573177 after 283 LBFGS steps Proposed step size: 0.0125264179 New energy: -10089.6759007107 LBFGS step = 0.012526418 Function value and RMS = -10089.6759007107 0.0161398237 after 284 LBFGS steps Proposed step size: 0.0015539206 New energy: -10089.6760709789 LBFGS step = 0.001553921 Function value and RMS = -10089.6760709789 0.0056614044 after 285 LBFGS steps Proposed step size: 0.0012760681 New energy: -10089.6761435401 LBFGS step = 0.001276068 Function value and RMS = -10089.6761435401 0.0041573636 after 286 LBFGS steps Proposed step size: 0.0039163138 New energy: -10089.6762725944 LBFGS step = 0.003916314 Function value and RMS = -10089.6762725944 0.0058448729 after 287 LBFGS steps Proposed step size: 0.0044333609 New energy: -10089.6764058406 LBFGS step = 0.004433361 Function value and RMS = -10089.6764058406 0.0060043941 after 288 LBFGS steps Proposed step size: 0.0116233845 New energy: -10089.6762901889 Function increased from -10089.6764058406 to -10089.6762901889 - reducing step size to 0.0011623384 New energy: -10089.6764413435 LBFGS step = 0.001162338 Function value and RMS = -10089.6764413435 0.0060864685 after 289 LBFGS steps Proposed step size: 0.0089410856 New energy: -10089.6766383760 LBFGS step = 0.008941086 Function value and RMS = -10089.6766383760 0.0054037180 after 290 LBFGS steps Proposed step size: 0.0063341236 New energy: -10089.6768041225 LBFGS step = 0.006334124 Function value and RMS = -10089.6768041225 0.0061655681 after 291 LBFGS steps Proposed step size: 0.0103547794 New energy: -10089.6769586345 LBFGS step = 0.010354779 Function value and RMS = -10089.6769586345 0.0086031948 after 292 LBFGS steps Proposed step size: 0.0011670959 New energy: -10089.6770679774 LBFGS step = 0.001167096 Function value and RMS = -10089.6770679774 0.0046435733 after 293 LBFGS steps Proposed step size: 0.0011882616 New energy: -10089.6771422289 LBFGS step = 0.001188262 Function value and RMS = -10089.6771422289 0.0047501835 after 294 LBFGS steps Proposed step size: 0.0031849962 New energy: -10089.6772715878 LBFGS step = 0.003184996 Function value and RMS = -10089.6772715878 0.0087649145 after 295 LBFGS steps Proposed step size: 0.0064519315 New energy: -10089.6773852436 LBFGS step = 0.006451932 Function value and RMS = -10089.6773852436 0.0072612632 after 296 LBFGS steps Proposed step size: 0.0033598830 New energy: -10089.6774643920 LBFGS step = 0.003359883 Function value and RMS = -10089.6774643920 0.0044031146 after 297 LBFGS steps Proposed step size: 0.0069679498 New energy: -10089.6775644021 LBFGS step = 0.006967950 Function value and RMS = -10089.6775644021 0.0044301909 after 298 LBFGS steps Proposed step size: 0.0042558777 New energy: -10089.6776473606 LBFGS step = 0.004255878 Function value and RMS = -10089.6776473606 0.0070009324 after 299 LBFGS steps Proposed step size: 0.0045589286 New energy: -10089.6777719604 LBFGS step = 0.004558929 Function value and RMS = -10089.6777719604 0.0057104282 after 300 LBFGS steps Proposed step size: 0.0039322941 New energy: -10089.6778995842 LBFGS step = 0.003932294 Function value and RMS = -10089.6778995842 0.0083654855 after 301 LBFGS steps Proposed step size: 0.0024860531 New energy: -10089.6780269556 LBFGS step = 0.002486053 Function value and RMS = -10089.6780269556 0.0054543907 after 302 LBFGS steps Proposed step size: 0.0007320765 New energy: -10089.6781201027 LBFGS step = 0.000732077 Function value and RMS = -10089.6781201027 0.0051872474 after 303 LBFGS steps Proposed step size: 0.0056011778 New energy: -10089.6782725453 LBFGS step = 0.005601178 Function value and RMS = -10089.6782725453 0.0119831208 after 304 LBFGS steps Proposed step size: 0.0060826040 New energy: -10089.6784289796 LBFGS step = 0.006082604 Function value and RMS = -10089.6784289796 0.0072948467 after 305 LBFGS steps Proposed step size: 0.0031096332 New energy: -10089.6785157574 LBFGS step = 0.003109633 Function value and RMS = -10089.6785157574 0.0055733519 after 306 LBFGS steps Proposed step size: 0.0108345000 New energy: -10089.6787180947 LBFGS step = 0.010834500 Function value and RMS = -10089.6787180947 0.0063315476 after 307 LBFGS steps Proposed step size: 0.0079192163 New energy: -10089.6787929619 LBFGS step = 0.007919216 Function value and RMS = -10089.6787929619 0.0132980276 after 308 LBFGS steps Proposed step size: 0.0012141914 New energy: -10089.6789217554 LBFGS step = 0.001214191 Function value and RMS = -10089.6789217554 0.0060551686 after 309 LBFGS steps Proposed step size: 0.0017778638 New energy: -10089.6790163638 LBFGS step = 0.001777864 Function value and RMS = -10089.6790163638 0.0042436471 after 310 LBFGS steps Proposed step size: 0.0015911192 New energy: -10089.6790873948 LBFGS step = 0.001591119 Function value and RMS = -10089.6790873948 0.0051124431 after 311 LBFGS steps Proposed step size: 0.0054909172 New energy: -10089.6792415697 LBFGS step = 0.005490917 Function value and RMS = -10089.6792415697 0.0058786806 after 312 LBFGS steps Proposed step size: 0.0129020770 New energy: -10089.6790048275 Function increased from -10089.6792415697 to -10089.6790048275 - reducing step size to 0.0012902077 New energy: -10089.6792782284 LBFGS step = 0.001290208 Function value and RMS = -10089.6792782284 0.0054852003 after 313 LBFGS steps Proposed step size: 0.0096938080 New energy: -10089.6794403205 LBFGS step = 0.009693808 Function value and RMS = -10089.6794403205 0.0047504768 after 314 LBFGS steps Proposed step size: 0.0059841666 New energy: -10089.6795791546 LBFGS step = 0.005984167 Function value and RMS = -10089.6795791546 0.0058241891 after 315 LBFGS steps Proposed step size: 0.0095425780 New energy: -10089.6797014745 LBFGS step = 0.009542578 Function value and RMS = -10089.6797014745 0.0083255430 after 316 LBFGS steps Proposed step size: 0.0016914047 New energy: -10089.6797951264 LBFGS step = 0.001691405 Function value and RMS = -10089.6797951264 0.0048167962 after 317 LBFGS steps Proposed step size: 0.0013115147 New energy: -10089.6798481867 LBFGS step = 0.001311515 Function value and RMS = -10089.6798481867 0.0043067499 after 318 LBFGS steps Proposed step size: 0.0017880810 New energy: -10089.6799697382 LBFGS step = 0.001788081 Function value and RMS = -10089.6799697382 0.0049483331 after 319 LBFGS steps Proposed step size: 0.0113548610 New energy: -10089.6798791522 LBFGS step = 0.011354861 Function value and RMS = -10089.6798791522 0.0219725116 after 320 LBFGS steps Proposed step size: 0.0005512039 New energy: -10089.6801589672 LBFGS step = 0.000551204 Function value and RMS = -10089.6801589672 0.0050129200 after 321 LBFGS steps Proposed step size: 0.0028829325 New energy: -10089.6802046848 LBFGS step = 0.002882933 Function value and RMS = -10089.6802046848 0.0032777469 after 322 LBFGS steps Proposed step size: 0.0067093598 New energy: -10089.6802797243 LBFGS step = 0.006709360 Function value and RMS = -10089.6802797243 0.0037679463 after 323 LBFGS steps Proposed step size: 0.0052287932 New energy: -10089.6803871170 LBFGS step = 0.005228793 Function value and RMS = -10089.6803871170 0.0059864264 after 324 LBFGS steps Proposed step size: 0.0100383066 New energy: -10089.6805138616 LBFGS step = 0.010038307 Function value and RMS = -10089.6805138616 0.0072002158 after 325 LBFGS steps Proposed step size: 0.0013510398 New energy: -10089.6806054423 LBFGS step = 0.001351040 Function value and RMS = -10089.6806054423 0.0055956686 after 326 LBFGS steps Proposed step size: 0.0030604439 New energy: -10089.6806672635 LBFGS step = 0.003060444 Function value and RMS = -10089.6806672635 0.0043894859 after 327 LBFGS steps Proposed step size: 0.0017596261 New energy: -10089.6807539165 LBFGS step = 0.001759626 Function value and RMS = -10089.6807539165 0.0048167257 after 328 LBFGS steps Proposed step size: 0.0048628688 New energy: -10089.6808505328 LBFGS step = 0.004862869 Function value and RMS = -10089.6808505328 0.0079962764 after 329 LBFGS steps Proposed step size: 0.0055099080 New energy: -10089.6809505438 LBFGS step = 0.005509908 Function value and RMS = -10089.6809505438 0.0050797759 after 330 LBFGS steps Proposed step size: 0.0102537059 New energy: -10089.6810493916 LBFGS step = 0.010253706 Function value and RMS = -10089.6810493916 0.0044249848 after 331 LBFGS steps Proposed step size: 0.0052147784 New energy: -10089.6811084002 LBFGS step = 0.005214778 Function value and RMS = -10089.6811084002 0.0055782256 after 332 LBFGS steps Proposed step size: 0.0033598312 New energy: -10089.6811902765 LBFGS step = 0.003359831 Function value and RMS = -10089.6811902765 0.0048661775 after 333 LBFGS steps Proposed step size: 0.0058659203 New energy: -10089.6812777175 LBFGS step = 0.005865920 Function value and RMS = -10089.6812777175 0.0116261723 after 334 LBFGS steps Proposed step size: 0.0012545014 New energy: -10089.6813981328 LBFGS step = 0.001254501 Function value and RMS = -10089.6813981328 0.0045233391 after 335 LBFGS steps Proposed step size: 0.0011891403 New energy: -10089.6814435311 LBFGS step = 0.001189140 Function value and RMS = -10089.6814435311 0.0038941059 after 336 LBFGS steps Proposed step size: 0.0023655249 New energy: -10089.6815577364 LBFGS step = 0.002365525 Function value and RMS = -10089.6815577364 0.0055293624 after 337 LBFGS steps Proposed step size: 0.0085039022 New energy: -10089.6815684587 LBFGS step = 0.008503902 Function value and RMS = -10089.6815684587 0.0125490216 after 338 LBFGS steps Proposed step size: 0.0007278553 New energy: -10089.6816721661 LBFGS step = 0.000727855 Function value and RMS = -10089.6816721661 0.0043432545 after 339 LBFGS steps Proposed step size: 0.0029189024 New energy: -10089.6817132486 LBFGS step = 0.002918902 Function value and RMS = -10089.6817132486 0.0031263456 after 340 LBFGS steps Proposed step size: 0.0054367585 New energy: -10089.6817787047 LBFGS step = 0.005436758 Function value and RMS = -10089.6817787047 0.0043034696 after 341 LBFGS steps Proposed step size: 0.0047155573 New energy: -10089.6818685019 LBFGS step = 0.004715557 Function value and RMS = -10089.6818685019 0.0051198964 after 342 LBFGS steps Proposed step size: 0.0106816723 New energy: -10089.6817593500 Function increased from -10089.6818685019 to -10089.6817593500 - reducing step size to 0.0010681672 New energy: -10089.6818921352 LBFGS step = 0.001068167 Function value and RMS = -10089.6818921352 0.0050161067 after 343 LBFGS steps Proposed step size: 0.0054642049 New energy: -10089.6820112560 LBFGS step = 0.005464205 Function value and RMS = -10089.6820112560 0.0041066948 after 344 LBFGS steps Proposed step size: 0.0047203273 New energy: -10089.6821117578 LBFGS step = 0.004720327 Function value and RMS = -10089.6821117578 0.0046495662 after 345 LBFGS steps Proposed step size: 0.0065228178 New energy: -10089.6821488785 LBFGS step = 0.006522818 Function value and RMS = -10089.6821488785 0.0095624569 after 346 LBFGS steps Proposed step size: 0.0029663111 New energy: -10089.6822242299 LBFGS step = 0.002966311 Function value and RMS = -10089.6822242299 0.0031531229 after 347 LBFGS steps Proposed step size: 0.0012279742 New energy: -10089.6822469635 LBFGS step = 0.001227974 Function value and RMS = -10089.6822469635 0.0029731451 after 348 LBFGS steps Proposed step size: 0.0013170171 New energy: -10089.6823227098 LBFGS step = 0.001317017 Function value and RMS = -10089.6823227098 0.0044926238 after 349 LBFGS steps Proposed step size: 0.0034829572 New energy: -10089.6823753938 LBFGS step = 0.003482957 Function value and RMS = -10089.6823753938 0.0091168743 after 350 LBFGS steps Proposed step size: 0.0037426991 New energy: -10089.6824528538 LBFGS step = 0.003742699 Function value and RMS = -10089.6824528538 0.0045141004 after 351 LBFGS steps Proposed step size: 0.0063173035 New energy: -10089.6825108193 LBFGS step = 0.006317303 Function value and RMS = -10089.6825108193 0.0034070689 after 352 LBFGS steps Proposed step size: 0.0058110855 New energy: -10089.6825629547 LBFGS step = 0.005811086 Function value and RMS = -10089.6825629547 0.0041605406 after 353 LBFGS steps Proposed step size: 0.0078699974 New energy: -10089.6826355010 LBFGS step = 0.007869997 Function value and RMS = -10089.6826355010 0.0076841985 after 354 LBFGS steps Proposed step size: 0.0046278365 New energy: -10089.6827170094 LBFGS step = 0.004627836 Function value and RMS = -10089.6827170094 0.0045506311 after 355 LBFGS steps Proposed step size: 0.0022375922 New energy: -10089.6827732315 LBFGS step = 0.002237592 Function value and RMS = -10089.6827732315 0.0033822004 after 356 LBFGS steps Proposed step size: 0.0030728954 New energy: -10089.6828397820 LBFGS step = 0.003072895 Function value and RMS = -10089.6828397820 0.0049579685 after 357 LBFGS steps Proposed step size: 0.0016251168 New energy: -10089.6828870764 LBFGS step = 0.001625117 Function value and RMS = -10089.6828870764 0.0062114987 after 358 LBFGS steps Proposed step size: 0.0024943612 New energy: -10089.6829397110 LBFGS step = 0.002494361 Function value and RMS = -10089.6829397110 0.0043711830 after 359 LBFGS steps Proposed step size: 0.0101931611 New energy: -10089.6830429453 LBFGS step = 0.010193161 Function value and RMS = -10089.6830429453 0.0041150002 after 360 LBFGS steps Proposed step size: 0.0043981897 New energy: -10089.6830905816 LBFGS step = 0.004398190 Function value and RMS = -10089.6830905816 0.0058140449 after 361 LBFGS steps Proposed step size: 0.0037922170 New energy: -10089.6831593663 LBFGS step = 0.003792217 Function value and RMS = -10089.6831593663 0.0049634172 after 362 LBFGS steps Proposed step size: 0.0081775307 New energy: -10089.6832439285 LBFGS step = 0.008177531 Function value and RMS = -10089.6832439285 0.0104511097 after 363 LBFGS steps Proposed step size: 0.0014569912 New energy: -10089.6833397234 LBFGS step = 0.001456991 Function value and RMS = -10089.6833397234 0.0041900976 after 364 LBFGS steps Proposed step size: 0.0013337560 New energy: -10089.6833790401 LBFGS step = 0.001333756 Function value and RMS = -10089.6833790401 0.0035753724 after 365 LBFGS steps Proposed step size: 0.0022345993 New energy: -10089.6834812229 LBFGS step = 0.002234599 Function value and RMS = -10089.6834812229 0.0066001461 after 366 LBFGS steps Proposed step size: 0.0086408058 New energy: -10089.6835339963 LBFGS step = 0.008640806 Function value and RMS = -10089.6835339963 0.0088245763 after 367 LBFGS steps Proposed step size: 0.0017991609 New energy: -10089.6836009184 LBFGS step = 0.001799161 Function value and RMS = -10089.6836009184 0.0041903265 after 368 LBFGS steps Proposed step size: 0.0052334375 New energy: -10089.6836635061 LBFGS step = 0.005233438 Function value and RMS = -10089.6836635061 0.0034390964 after 369 LBFGS steps Proposed step size: 0.0062260445 New energy: -10089.6837352626 LBFGS step = 0.006226044 Function value and RMS = -10089.6837352626 0.0047651360 after 370 LBFGS steps Proposed step size: 0.0070955092 New energy: -10089.6838434506 LBFGS step = 0.007095509 Function value and RMS = -10089.6838434506 0.0068116098 after 371 LBFGS steps Proposed step size: 0.0100603785 New energy: -10089.6839170232 LBFGS step = 0.010060379 Function value and RMS = -10089.6839170232 0.0081772403 after 372 LBFGS steps Proposed step size: 0.0029858434 New energy: -10089.6840010807 LBFGS step = 0.002985843 Function value and RMS = -10089.6840010807 0.0034670740 after 373 LBFGS steps Proposed step size: 0.0022982677 New energy: -10089.6840549707 LBFGS step = 0.002298268 Function value and RMS = -10089.6840549707 0.0039547107 after 374 LBFGS steps Proposed step size: 0.0016289560 New energy: -10089.6841135966 LBFGS step = 0.001628956 Function value and RMS = -10089.6841135966 0.0048346059 after 375 LBFGS steps Proposed step size: 0.0078627775 New energy: -10089.6841614684 LBFGS step = 0.007862778 Function value and RMS = -10089.6841614684 0.0122265482 after 376 LBFGS steps Proposed step size: 0.0050362977 New energy: -10089.6842795778 LBFGS step = 0.005036298 Function value and RMS = -10089.6842795778 0.0043571317 after 377 LBFGS steps Proposed step size: 0.0048922058 New energy: -10089.6843315996 LBFGS step = 0.004892206 Function value and RMS = -10089.6843315996 0.0035055073 after 378 LBFGS steps Proposed step size: 0.0065763322 New energy: -10089.6843959270 LBFGS step = 0.006576332 Function value and RMS = -10089.6843959270 0.0045814774 after 379 LBFGS steps Proposed step size: 0.0064205033 New energy: -10089.6844833633 LBFGS step = 0.006420503 Function value and RMS = -10089.6844833633 0.0061050478 after 380 LBFGS steps Proposed step size: 0.0095524178 New energy: -10089.6845636284 LBFGS step = 0.009552418 Function value and RMS = -10089.6845636284 0.0080580712 after 381 LBFGS steps Proposed step size: 0.0024548266 New energy: -10089.6846497636 LBFGS step = 0.002454827 Function value and RMS = -10089.6846497636 0.0036555293 after 382 LBFGS steps Proposed step size: 0.0027492224 New energy: -10089.6847028965 LBFGS step = 0.002749222 Function value and RMS = -10089.6847028965 0.0040650628 after 383 LBFGS steps Proposed step size: 0.0011350843 New energy: -10089.6847585430 LBFGS step = 0.001135084 Function value and RMS = -10089.6847585430 0.0045850559 after 384 LBFGS steps Proposed step size: 0.0073613948 New energy: -10089.6847669007 LBFGS step = 0.007361395 Function value and RMS = -10089.6847669007 0.0136647575 after 385 LBFGS steps Proposed step size: 0.0020524906 New energy: -10089.6848905692 LBFGS step = 0.002052491 Function value and RMS = -10089.6848905692 0.0038224067 after 386 LBFGS steps Proposed step size: 0.0029181904 New energy: -10089.6849223105 LBFGS step = 0.002918190 Function value and RMS = -10089.6849223105 0.0028646053 after 387 LBFGS steps Proposed step size: 0.0052504090 New energy: -10089.6849682061 LBFGS step = 0.005250409 Function value and RMS = -10089.6849682061 0.0036997995 after 388 LBFGS steps Proposed step size: 0.0042340307 New energy: -10089.6850307584 LBFGS step = 0.004234031 Function value and RMS = -10089.6850307584 0.0045878136 after 389 LBFGS steps Proposed step size: 0.0089257807 New energy: -10089.6850542929 LBFGS step = 0.008925781 Function value and RMS = -10089.6850542929 0.0098941991 after 390 LBFGS steps Proposed step size: 0.0033225837 New energy: -10089.6851401553 LBFGS step = 0.003322584 Function value and RMS = -10089.6851401553 0.0031040829 after 391 LBFGS steps Proposed step size: 0.0021325497 New energy: -10089.6851657582 LBFGS step = 0.002132550 Function value and RMS = -10089.6851657582 0.0028819601 after 392 LBFGS steps Proposed step size: 0.0012304993 New energy: -10089.6852130387 LBFGS step = 0.001230499 Function value and RMS = -10089.6852130387 0.0040163187 after 393 LBFGS steps Proposed step size: 0.0030583434 New energy: -10089.6852680221 LBFGS step = 0.003058343 Function value and RMS = -10089.6852680221 0.0077815638 after 394 LBFGS steps Proposed step size: 0.0042681407 New energy: -10089.6853389088 LBFGS step = 0.004268141 Function value and RMS = -10089.6853389088 0.0044189367 after 395 LBFGS steps Proposed step size: 0.0074629604 New energy: -10089.6854060702 LBFGS step = 0.007462960 Function value and RMS = -10089.6854060702 0.0036481904 after 396 LBFGS steps Proposed step size: 0.0062907261 New energy: -10089.6854647566 LBFGS step = 0.006290726 Function value and RMS = -10089.6854647566 0.0044807306 after 397 LBFGS steps Proposed step size: 0.0091176765 New energy: -10089.6855259016 LBFGS step = 0.009117676 Function value and RMS = -10089.6855259016 0.0082040083 after 398 LBFGS steps Proposed step size: 0.0015550419 New energy: -10089.6856045071 LBFGS step = 0.001555042 Function value and RMS = -10089.6856045071 0.0043397106 after 399 LBFGS steps Proposed step size: 0.0019895592 New energy: -10089.6856674999 LBFGS step = 0.001989559 Function value and RMS = -10089.6856674999 0.0038128338 after 400 LBFGS steps Proposed step size: 0.0014013587 New energy: -10089.6857275292 LBFGS step = 0.001401359 Function value and RMS = -10089.6857275292 0.0042533788 after 401 LBFGS steps Proposed step size: 0.0054340559 New energy: -10089.6857758313 LBFGS step = 0.005434056 Function value and RMS = -10089.6857758313 0.0093981915 after 402 LBFGS steps Proposed step size: 0.0031429892 New energy: -10089.6858558236 LBFGS step = 0.003142989 Function value and RMS = -10089.6858558236 0.0040139229 after 403 LBFGS steps Proposed step size: 0.0046775138 New energy: -10089.6859040251 LBFGS step = 0.004677514 Function value and RMS = -10089.6859040251 0.0033512965 after 404 LBFGS steps Proposed step size: 0.0060554303 New energy: -10089.6859558346 LBFGS step = 0.006055430 Function value and RMS = -10089.6859558346 0.0041614910 after 405 LBFGS steps Proposed step size: 0.0079334668 New energy: -10089.6860174313 LBFGS step = 0.007933467 Function value and RMS = -10089.6860174313 0.0081154677 after 406 LBFGS steps Proposed step size: 0.0051231471 New energy: -10089.6860991111 LBFGS step = 0.005123147 Function value and RMS = -10089.6860991111 0.0044923144 after 407 LBFGS steps Proposed step size: 0.0023027615 New energy: -10089.6861731075 LBFGS step = 0.002302761 Function value and RMS = -10089.6861731075 0.0037317008 after 408 LBFGS steps Proposed step size: 0.0028712446 New energy: -10089.6862519439 LBFGS step = 0.002871245 Function value and RMS = -10089.6862519439 0.0047410535 after 409 LBFGS steps Proposed step size: 0.0070596567 New energy: -10089.6863118149 LBFGS step = 0.007059657 Function value and RMS = -10089.6863118149 0.0101037858 after 410 LBFGS steps Proposed step size: 0.0033423933 New energy: -10089.6864083065 LBFGS step = 0.003342393 Function value and RMS = -10089.6864083065 0.0045814219 after 411 LBFGS steps Proposed step size: 0.0039263500 New energy: -10089.6864671987 LBFGS step = 0.003926350 Function value and RMS = -10089.6864671987 0.0035663495 after 412 LBFGS steps Proposed step size: 0.0050981478 New energy: -10089.6865210012 LBFGS step = 0.005098148 Function value and RMS = -10089.6865210012 0.0039605902 after 413 LBFGS steps Proposed step size: 0.0065973527 New energy: -10089.6865839530 LBFGS step = 0.006597353 Function value and RMS = -10089.6865839530 0.0074647425 after 414 LBFGS steps Proposed step size: 0.0055639310 New energy: -10089.6866646549 LBFGS step = 0.005563931 Function value and RMS = -10089.6866646549 0.0043545624 after 415 LBFGS steps Proposed step size: 0.0029319000 New energy: -10089.6867376706 LBFGS step = 0.002931900 Function value and RMS = -10089.6867376706 0.0037419351 after 416 LBFGS steps Proposed step size: 0.0036024671 New energy: -10089.6868178407 LBFGS step = 0.003602467 Function value and RMS = -10089.6868178407 0.0059319934 after 417 LBFGS steps Proposed step size: 0.0049049665 New energy: -10089.6868889797 LBFGS step = 0.004904966 Function value and RMS = -10089.6868889797 0.0065999077 after 418 LBFGS steps Proposed step size: 0.0021321002 New energy: -10089.6869582869 LBFGS step = 0.002132100 Function value and RMS = -10089.6869582869 0.0044388152 after 419 LBFGS steps Proposed step size: 0.0064427142 New energy: -10089.6870662393 LBFGS step = 0.006442714 Function value and RMS = -10089.6870662393 0.0047197879 after 420 LBFGS steps Proposed step size: 0.0061013286 New energy: -10089.6871197419 LBFGS step = 0.006101329 Function value and RMS = -10089.6871197419 0.0063876721 after 421 LBFGS steps Proposed step size: 0.0047673451 New energy: -10089.6871885406 LBFGS step = 0.004767345 Function value and RMS = -10089.6871885406 0.0049584077 after 422 LBFGS steps Proposed step size: 0.0108815003 New energy: -10089.6873024385 LBFGS step = 0.010881500 Function value and RMS = -10089.6873024385 0.0072494710 after 423 LBFGS steps Proposed step size: 0.0058295564 New energy: -10089.6873605493 LBFGS step = 0.005829556 Function value and RMS = -10089.6873605493 0.0067372818 after 424 LBFGS steps Proposed step size: 0.0018067143 New energy: -10089.6874068547 LBFGS step = 0.001806714 Function value and RMS = -10089.6874068547 0.0040976658 after 425 LBFGS steps Proposed step size: 0.0008264930 New energy: -10089.6874802532 LBFGS step = 0.000826493 Function value and RMS = -10089.6874802532 0.0031961716 after 426 LBFGS steps Proposed step size: 0.0038252845 New energy: -10089.6875303844 LBFGS step = 0.003825284 Function value and RMS = -10089.6875303844 0.0038935733 after 427 LBFGS steps Proposed step size: 0.0093069622 New energy: -10089.6875374764 LBFGS step = 0.009306962 Function value and RMS = -10089.6875374764 0.0116253842 after 428 LBFGS steps Proposed step size: 0.0025934072 New energy: -10089.6876308909 LBFGS step = 0.002593407 Function value and RMS = -10089.6876308909 0.0033311456 after 429 LBFGS steps Proposed step size: 0.0014336463 New energy: -10089.6876572575 LBFGS step = 0.001433646 Function value and RMS = -10089.6876572575 0.0025416288 after 430 LBFGS steps Proposed step size: 0.0032782034 New energy: -10089.6877014916 LBFGS step = 0.003278203 Function value and RMS = -10089.6877014916 0.0033625660 after 431 LBFGS steps Proposed step size: 0.0035187521 New energy: -10089.6877514254 LBFGS step = 0.003518752 Function value and RMS = -10089.6877514254 0.0047310640 after 432 LBFGS steps Proposed step size: 0.0056983694 New energy: -10089.6878086040 LBFGS step = 0.005698369 Function value and RMS = -10089.6878086040 0.0044989119 after 433 LBFGS steps Proposed step size: 0.0010617359 New energy: -10089.6878567850 LBFGS step = 0.001061736 Function value and RMS = -10089.6878567850 0.0030578690 after 434 LBFGS steps Proposed step size: 0.0016760638 New energy: -10089.6879105056 LBFGS step = 0.001676064 Function value and RMS = -10089.6879105056 0.0038839039 after 435 LBFGS steps Proposed step size: 0.0030324226 New energy: -10089.6879536696 LBFGS step = 0.003032423 Function value and RMS = -10089.6879536696 0.0053176512 after 436 LBFGS steps Proposed step size: 0.0044644643 New energy: -10089.6880132155 LBFGS step = 0.004464464 Function value and RMS = -10089.6880132155 0.0036614035 after 437 LBFGS steps Proposed step size: 0.0066154201 New energy: -10089.6880723741 LBFGS step = 0.006615420 Function value and RMS = -10089.6880723741 0.0045305496 after 438 LBFGS steps Proposed step size: 0.0048245889 New energy: -10089.6881227782 LBFGS step = 0.004824589 Function value and RMS = -10089.6881227782 0.0047745729 after 439 LBFGS steps Proposed step size: 0.0013872556 New energy: -10089.6881670346 LBFGS step = 0.001387256 Function value and RMS = -10089.6881670346 0.0039649278 after 440 LBFGS steps Proposed step size: 0.0041989566 New energy: -10089.6882329844 LBFGS step = 0.004198957 Function value and RMS = -10089.6882329844 0.0071295569 after 441 LBFGS steps Proposed step size: 0.0021080344 New energy: -10089.6882858211 LBFGS step = 0.002108034 Function value and RMS = -10089.6882858211 0.0043072305 after 442 LBFGS steps Proposed step size: 0.0007414573 New energy: -10089.6883110460 LBFGS step = 0.000741457 Function value and RMS = -10089.6883110460 0.0032791675 after 443 LBFGS steps Proposed step size: 0.0042388782 New energy: -10089.6883749161 LBFGS step = 0.004238878 Function value and RMS = -10089.6883749161 0.0032065107 after 444 LBFGS steps Proposed step size: 0.0056199412 New energy: -10089.6883975314 LBFGS step = 0.005619941 Function value and RMS = -10089.6883975314 0.0072053908 after 445 LBFGS steps Proposed step size: 0.0006251283 New energy: -10089.6884385915 LBFGS step = 0.000625128 Function value and RMS = -10089.6884385915 0.0034662302 after 446 LBFGS steps Proposed step size: 0.0016579527 New energy: -10089.6884738170 LBFGS step = 0.001657953 Function value and RMS = -10089.6884738170 0.0027700954 after 447 LBFGS steps Proposed step size: 0.0022680872 New energy: -10089.6885055136 LBFGS step = 0.002268087 Function value and RMS = -10089.6885055136 0.0032500074 after 448 LBFGS steps Proposed step size: 0.0042867193 New energy: -10089.6885672621 LBFGS step = 0.004286719 Function value and RMS = -10089.6885672621 0.0036296359 after 449 LBFGS steps Proposed step size: 0.0116611888 New energy: -10089.6884415783 Function increased from -10089.6885672621 to -10089.6884415783 - reducing step size to 0.0011661189 New energy: -10089.6885821223 LBFGS step = 0.001166119 Function value and RMS = -10089.6885821223 0.0034507025 after 450 LBFGS steps Proposed step size: 0.0068035633 New energy: -10089.6886480283 LBFGS step = 0.006803563 Function value and RMS = -10089.6886480283 0.0032290886 after 451 LBFGS steps Proposed step size: 0.0062613806 New energy: -10089.6887093913 LBFGS step = 0.006261381 Function value and RMS = -10089.6887093913 0.0038945451 after 452 LBFGS steps Proposed step size: 0.0113663372 New energy: -10089.6887650359 LBFGS step = 0.011366337 Function value and RMS = -10089.6887650359 0.0060682967 after 453 LBFGS steps Proposed step size: 0.0014382144 New energy: -10089.6888131788 LBFGS step = 0.001438214 Function value and RMS = -10089.6888131788 0.0029199936 after 454 LBFGS steps Proposed step size: 0.0011845071 New energy: -10089.6888375739 LBFGS step = 0.001184507 Function value and RMS = -10089.6888375739 0.0028671195 after 455 LBFGS steps Proposed step size: 0.0013254099 New energy: -10089.6888832496 LBFGS step = 0.001325410 Function value and RMS = -10089.6888832496 0.0038536291 after 456 LBFGS steps Proposed step size: 0.0073472902 New energy: -10089.6889205305 LBFGS step = 0.007347290 Function value and RMS = -10089.6889205305 0.0077625576 after 457 LBFGS steps Proposed step size: 0.0028385862 New energy: -10089.6889740434 LBFGS step = 0.002838586 Function value and RMS = -10089.6889740434 0.0033364700 after 458 LBFGS steps Proposed step size: 0.0048794124 New energy: -10089.6890083328 LBFGS step = 0.004879412 Function value and RMS = -10089.6890083328 0.0027794787 after 459 LBFGS steps Proposed step size: 0.0046387942 New energy: -10089.6890417850 LBFGS step = 0.004638794 Function value and RMS = -10089.6890417850 0.0034384194 after 460 LBFGS steps Proposed step size: 0.0081789991 New energy: -10089.6890945919 LBFGS step = 0.008178999 Function value and RMS = -10089.6890945919 0.0079768883 after 461 LBFGS steps Proposed step size: 0.0047689322 New energy: -10089.6891596317 LBFGS step = 0.004768932 Function value and RMS = -10089.6891596317 0.0036440419 after 462 LBFGS steps Proposed step size: 0.0011316249 New energy: -10089.6891951980 LBFGS step = 0.001131625 Function value and RMS = -10089.6891951980 0.0026219857 after 463 LBFGS steps Proposed step size: 0.0012768383 New energy: -10089.6892324239 LBFGS step = 0.001276838 Function value and RMS = -10089.6892324239 0.0032119834 after 464 LBFGS steps Proposed step size: 0.0025801347 New energy: -10089.6892598635 LBFGS step = 0.002580135 Function value and RMS = -10089.6892598635 0.0062374305 after 465 LBFGS steps Proposed step size: 0.0019389031 New energy: -10089.6893007094 LBFGS step = 0.001938903 Function value and RMS = -10089.6893007094 0.0036460322 after 466 LBFGS steps Proposed step size: 0.0063901852 New energy: -10089.6893558083 LBFGS step = 0.006390185 Function value and RMS = -10089.6893558083 0.0031278101 after 467 LBFGS steps Proposed step size: 0.0048727040 New energy: -10089.6893932624 LBFGS step = 0.004872704 Function value and RMS = -10089.6893932624 0.0036434618 after 468 LBFGS steps Proposed step size: 0.0108130217 New energy: -10089.6894318685 LBFGS step = 0.010813022 Function value and RMS = -10089.6894318685 0.0102475981 after 469 LBFGS steps Proposed step size: 0.0028284536 New energy: -10089.6895181043 LBFGS step = 0.002828454 Function value and RMS = -10089.6895181043 0.0036899121 after 470 LBFGS steps Proposed step size: 0.0008296061 New energy: -10089.6895574387 LBFGS step = 0.000829606 Function value and RMS = -10089.6895574387 0.0029374051 after 471 LBFGS steps Proposed step size: 0.0012470613 New energy: -10089.6896015173 LBFGS step = 0.001247061 Function value and RMS = -10089.6896015173 0.0033238437 after 472 LBFGS steps Proposed step size: 0.0046483821 New energy: -10089.6896469677 LBFGS step = 0.004648382 Function value and RMS = -10089.6896469677 0.0068791535 after 473 LBFGS steps Proposed step size: 0.0037993111 New energy: -10089.6897068629 LBFGS step = 0.003799311 Function value and RMS = -10089.6897068629 0.0035248809 after 474 LBFGS steps Proposed step size: 0.0046720922 New energy: -10089.6897533899 LBFGS step = 0.004672092 Function value and RMS = -10089.6897533899 0.0027373751 after 475 LBFGS steps Proposed step size: 0.0046184253 New energy: -10089.6897951476 LBFGS step = 0.004618425 Function value and RMS = -10089.6897951476 0.0035733656 after 476 LBFGS steps Proposed step size: 0.0069688371 New energy: -10089.6898192810 LBFGS step = 0.006968837 Function value and RMS = -10089.6898192810 0.0071516478 after 477 LBFGS steps Proposed step size: 0.0004077429 New energy: -10089.6898657056 LBFGS step = 0.000407743 Function value and RMS = -10089.6898657056 0.0028622753 after 478 LBFGS steps Proposed step size: 0.0006937151 New energy: -10089.6898939405 LBFGS step = 0.000693715 Function value and RMS = -10089.6898939405 0.0026036088 after 479 LBFGS steps Proposed step size: 0.0010170565 New energy: -10089.6899218773 LBFGS step = 0.001017057 Function value and RMS = -10089.6899218773 0.0030828546 after 480 LBFGS steps Proposed step size: 0.0041606542 New energy: -10089.6899719695 LBFGS step = 0.004160654 Function value and RMS = -10089.6899719695 0.0050825336 after 481 LBFGS steps Proposed step size: 0.0057497834 New energy: -10089.6900149211 LBFGS step = 0.005749783 Function value and RMS = -10089.6900149211 0.0045353384 after 482 LBFGS steps Proposed step size: 0.0012830602 New energy: -10089.6900494974 LBFGS step = 0.001283060 Function value and RMS = -10089.6900494974 0.0025376231 after 483 LBFGS steps Proposed step size: 0.0025111814 New energy: -10089.6900849296 LBFGS step = 0.002511181 Function value and RMS = -10089.6900849296 0.0031142503 after 484 LBFGS steps Proposed step size: 0.0028827093 New energy: -10089.6901199231 LBFGS step = 0.002882709 Function value and RMS = -10089.6901199231 0.0040965732 after 485 LBFGS steps Proposed step size: 0.0066106175 New energy: -10089.6901730029 LBFGS step = 0.006610617 Function value and RMS = -10089.6901730029 0.0047405491 after 486 LBFGS steps Proposed step size: 0.0027944093 New energy: -10089.6902151871 LBFGS step = 0.002794409 Function value and RMS = -10089.6902151871 0.0034854980 after 487 LBFGS steps Proposed step size: 0.0017726208 New energy: -10089.6902490780 LBFGS step = 0.001772621 Function value and RMS = -10089.6902490780 0.0033056636 after 488 LBFGS steps Proposed step size: 0.0021824386 New energy: -10089.6902865125 LBFGS step = 0.002182439 Function value and RMS = -10089.6902865125 0.0037849312 after 489 LBFGS steps Proposed step size: 0.0060667261 New energy: -10089.6903358391 LBFGS step = 0.006066726 Function value and RMS = -10089.6903358391 0.0055269571 after 490 LBFGS steps Proposed step size: 0.0037422195 New energy: -10089.6903832220 LBFGS step = 0.003742220 Function value and RMS = -10089.6903832220 0.0037257488 after 491 LBFGS steps Proposed step size: 0.0029870370 New energy: -10089.6904209293 LBFGS step = 0.002987037 Function value and RMS = -10089.6904209293 0.0030315316 after 492 LBFGS steps Proposed step size: 0.0032647865 New energy: -10089.6904581534 LBFGS step = 0.003264787 Function value and RMS = -10089.6904581534 0.0036240924 after 493 LBFGS steps Proposed step size: 0.0053629811 New energy: -10089.6905001840 LBFGS step = 0.005362981 Function value and RMS = -10089.6905001840 0.0058408918 after 494 LBFGS steps Proposed step size: 0.0027683586 New energy: -10089.6905470714 LBFGS step = 0.002768359 Function value and RMS = -10089.6905470714 0.0033834732 after 495 LBFGS steps Proposed step size: 0.0021075161 New energy: -10089.6905827252 LBFGS step = 0.002107516 Function value and RMS = -10089.6905827252 0.0028720013 after 496 LBFGS steps Proposed step size: 0.0022422271 New energy: -10089.6906119995 LBFGS step = 0.002242227 Function value and RMS = -10089.6906119995 0.0037112970 after 497 LBFGS steps Proposed step size: 0.0037454128 New energy: -10089.6906527374 LBFGS step = 0.003745413 Function value and RMS = -10089.6906527374 0.0038063189 after 498 LBFGS steps Proposed step size: 0.0044761222 New energy: -10089.6906956201 LBFGS step = 0.004476122 Function value and RMS = -10089.6906956201 0.0036257223 after 499 LBFGS steps Proposed step size: 0.0045628837 New energy: -10089.6907263035 LBFGS step = 0.004562884 Function value and RMS = -10089.6907263035 0.0043597964 after 500 LBFGS steps Proposed step size: 0.0003751977 New energy: -10089.6907514734 LBFGS step = 0.000375198 Function value and RMS = -10089.6907514734 0.0027228809 after 501 LBFGS steps Proposed step size: 0.0005468000 New energy: -10089.6907761479 LBFGS step = 0.000546800 Function value and RMS = -10089.6907761479 0.0028266523 after 502 LBFGS steps Proposed step size: 0.0023466571 New energy: -10089.6908135228 LBFGS step = 0.002346657 Function value and RMS = -10089.6908135228 0.0036348275 after 503 LBFGS steps Proposed step size: 0.0052713163 New energy: -10089.6908442182 LBFGS step = 0.005271316 Function value and RMS = -10089.6908442182 0.0068561211 after 504 LBFGS steps Proposed step size: 0.0022965016 New energy: -10089.6908888659 LBFGS step = 0.002296502 Function value and RMS = -10089.6908888659 0.0031590368 after 505 LBFGS steps Proposed step size: 0.0024184374 New energy: -10089.6909189634 LBFGS step = 0.002418437 Function value and RMS = -10089.6909189634 0.0027610704 after 506 LBFGS steps Proposed step size: 0.0031326686 New energy: -10089.6909529241 LBFGS step = 0.003132669 Function value and RMS = -10089.6909529241 0.0035286895 after 507 LBFGS steps Proposed step size: 0.0053971714 New energy: -10089.6909984946 LBFGS step = 0.005397171 Function value and RMS = -10089.6909984946 0.0060495855 after 508 LBFGS steps Proposed step size: 0.0043867986 New energy: -10089.6910492210 LBFGS step = 0.004386799 Function value and RMS = -10089.6910492210 0.0035850269 after 509 LBFGS steps Proposed step size: 0.0011787202 New energy: -10089.6910839872 LBFGS step = 0.001178720 Function value and RMS = -10089.6910839872 0.0026316623 after 510 LBFGS steps Proposed step size: 0.0020109044 New energy: -10089.6911227088 LBFGS step = 0.002010904 Function value and RMS = -10089.6911227088 0.0041202915 after 511 LBFGS steps Proposed step size: 0.0025869196 New energy: -10089.6911534742 LBFGS step = 0.002586920 Function value and RMS = -10089.6911534742 0.0044032271 after 512 LBFGS steps Proposed step size: 0.0022850442 New energy: -10089.6911859000 LBFGS step = 0.002285044 Function value and RMS = -10089.6911859000 0.0034386316 after 513 LBFGS steps Proposed step size: 0.0073568921 New energy: -10089.6912448425 LBFGS step = 0.007356892 Function value and RMS = -10089.6912448425 0.0044004009 after 514 LBFGS steps Proposed step size: 0.0039255961 New energy: -10089.6912718946 LBFGS step = 0.003925596 Function value and RMS = -10089.6912718946 0.0051256464 after 515 LBFGS steps Proposed step size: 0.0001688749 New energy: -10089.6912967740 LBFGS step = 0.000168875 Function value and RMS = -10089.6912967740 0.0034149269 after 516 LBFGS steps Proposed step size: 0.0026037336 New energy: -10089.6913525350 LBFGS step = 0.002603734 Function value and RMS = -10089.6913525350 0.0028406028 after 517 LBFGS steps Proposed step size: 0.0027047272 New energy: -10089.6913819937 LBFGS step = 0.002704727 Function value and RMS = -10089.6913819937 0.0033506728 after 518 LBFGS steps Proposed step size: 0.0107031389 New energy: -10089.6914028451 LBFGS step = 0.010703139 Function value and RMS = -10089.6914028451 0.0104728835 after 519 LBFGS steps Proposed step size: 0.0019580955 New energy: -10089.6914884681 LBFGS step = 0.001958096 Function value and RMS = -10089.6914884681 0.0031124212 after 520 LBFGS steps Proposed step size: 0.0006433804 New energy: -10089.6915149735 LBFGS step = 0.000643380 Function value and RMS = -10089.6915149735 0.0027444818 after 521 LBFGS steps Proposed step size: 0.0030967706 New energy: -10089.6915612230 LBFGS step = 0.003096771 Function value and RMS = -10089.6915612230 0.0033413199 after 522 LBFGS steps Proposed step size: 0.0061526954 New energy: -10089.6916051125 LBFGS step = 0.006152695 Function value and RMS = -10089.6916051125 0.0074100103 after 523 LBFGS steps Proposed step size: 0.0041393207 New energy: -10089.6916623926 LBFGS step = 0.004139321 Function value and RMS = -10089.6916623926 0.0034571578 after 524 LBFGS steps Proposed step size: 0.0026349494 New energy: -10089.6916973470 LBFGS step = 0.002634949 Function value and RMS = -10089.6916973470 0.0024997304 after 525 LBFGS steps Proposed step size: 0.0029429643 New energy: -10089.6917295726 LBFGS step = 0.002942964 Function value and RMS = -10089.6917295726 0.0030419876 after 526 LBFGS steps Proposed step size: 0.0042795718 New energy: -10089.6917542676 LBFGS step = 0.004279572 Function value and RMS = -10089.6917542676 0.0060519830 after 527 LBFGS steps Proposed step size: 0.0014687917 New energy: -10089.6917910194 LBFGS step = 0.001468792 Function value and RMS = -10089.6917910194 0.0029708095 after 528 LBFGS steps Proposed step size: 0.0017992403 New energy: -10089.6918225540 LBFGS step = 0.001799240 Function value and RMS = -10089.6918225540 0.0026108221 after 529 LBFGS steps Proposed step size: 0.0022386869 New energy: -10089.6918501342 LBFGS step = 0.002238687 Function value and RMS = -10089.6918501342 0.0031174065 after 530 LBFGS steps Proposed step size: 0.0055946305 New energy: -10089.6918881265 LBFGS step = 0.005594630 Function value and RMS = -10089.6918881265 0.0066007750 after 531 LBFGS steps Proposed step size: 0.0037228574 New energy: -10089.6919339700 LBFGS step = 0.003722857 Function value and RMS = -10089.6919339700 0.0030236721 after 532 LBFGS steps Proposed step size: 0.0013616784 New energy: -10089.6919595413 LBFGS step = 0.001361678 Function value and RMS = -10089.6919595413 0.0023893707 after 533 LBFGS steps Proposed step size: 0.0026025698 New energy: -10089.6919925781 LBFGS step = 0.002602570 Function value and RMS = -10089.6919925781 0.0033223928 after 534 LBFGS steps Proposed step size: 0.0039786106 New energy: -10089.6920196880 LBFGS step = 0.003978611 Function value and RMS = -10089.6920196880 0.0057464083 after 535 LBFGS steps Proposed step size: 0.0018720631 New energy: -10089.6920539541 LBFGS step = 0.001872063 Function value and RMS = -10089.6920539541 0.0032992487 after 536 LBFGS steps Proposed step size: 0.0030749528 New energy: -10089.6920894114 LBFGS step = 0.003074953 Function value and RMS = -10089.6920894114 0.0023105527 after 537 LBFGS steps Proposed step size: 0.0018332684 New energy: -10089.6921081794 LBFGS step = 0.001833268 Function value and RMS = -10089.6921081794 0.0026129927 after 538 LBFGS steps Proposed step size: 0.0059390667 New energy: -10089.6921396116 LBFGS step = 0.005939067 Function value and RMS = -10089.6921396116 0.0057050817 after 539 LBFGS steps Proposed step size: 0.0024546803 New energy: -10089.6921772044 LBFGS step = 0.002454680 Function value and RMS = -10089.6921772044 0.0029526603 after 540 LBFGS steps Proposed step size: 0.0007603585 New energy: -10089.6921990570 LBFGS step = 0.000760359 Function value and RMS = -10089.6921990570 0.0024688090 after 541 LBFGS steps Proposed step size: 0.0022154330 New energy: -10089.6922287149 LBFGS step = 0.002215433 Function value and RMS = -10089.6922287149 0.0029457804 after 542 LBFGS steps Proposed step size: 0.0039039750 New energy: -10089.6922463933 LBFGS step = 0.003903975 Function value and RMS = -10089.6922463933 0.0056258106 after 543 LBFGS steps Proposed step size: 0.0009440202 New energy: -10089.6922730822 LBFGS step = 0.000944020 Function value and RMS = -10089.6922730822 0.0028280905 after 544 LBFGS steps Proposed step size: 0.0022452038 New energy: -10089.6922986768 LBFGS step = 0.002245204 Function value and RMS = -10089.6922986768 0.0022931125 after 545 LBFGS steps Proposed step size: 0.0021936996 New energy: -10089.6923181778 LBFGS step = 0.002193700 Function value and RMS = -10089.6923181778 0.0027818913 after 546 LBFGS steps Proposed step size: 0.0048182417 New energy: -10089.6923629474 LBFGS step = 0.004818242 Function value and RMS = -10089.6923629474 0.0038211349 after 547 LBFGS steps Proposed step size: 0.0090340174 New energy: -10089.6923465766 LBFGS step = 0.009034017 Function value and RMS = -10089.6923465766 0.0096180444 after 548 LBFGS steps Proposed step size: 0.0032325094 New energy: -10089.6924128570 LBFGS step = 0.003232509 Function value and RMS = -10089.6924128570 0.0022615721 after 549 LBFGS steps Proposed step size: 0.0003939296 New energy: -10089.6924243746 LBFGS step = 0.000393930 Function value and RMS = -10089.6924243746 0.0019172665 after 550 LBFGS steps Proposed step size: 0.0010232796 New energy: -10089.6924499404 LBFGS step = 0.001023280 Function value and RMS = -10089.6924499404 0.0026735984 after 551 LBFGS steps Proposed step size: 0.0030460143 New energy: -10089.6924829558 LBFGS step = 0.003046014 Function value and RMS = -10089.6924829558 0.0036188263 after 552 LBFGS steps Proposed step size: 0.0081889570 New energy: -10089.6924977722 LBFGS step = 0.008188957 Function value and RMS = -10089.6924977722 0.0071990604 after 553 LBFGS steps Proposed step size: 0.0005039507 New energy: -10089.6925425055 LBFGS step = 0.000503951 Function value and RMS = -10089.6925425055 0.0023185210 after 554 LBFGS steps Proposed step size: 0.0010454685 New energy: -10089.6925576571 LBFGS step = 0.001045468 Function value and RMS = -10089.6925576571 0.0020657041 after 555 LBFGS steps Proposed step size: 0.0020944984 New energy: -10089.6925766692 LBFGS step = 0.002094498 Function value and RMS = -10089.6925766692 0.0024807534 after 556 LBFGS steps Proposed step size: 0.0032241218 New energy: -10089.6926061455 LBFGS step = 0.003224122 Function value and RMS = -10089.6926061455 0.0033506840 after 557 LBFGS steps Proposed step size: 0.0060637853 New energy: -10089.6926215291 LBFGS step = 0.006063785 Function value and RMS = -10089.6926215291 0.0055176374 after 558 LBFGS steps Proposed step size: 0.0008282129 New energy: -10089.6926525617 LBFGS step = 0.000828213 Function value and RMS = -10089.6926525617 0.0021154238 after 559 LBFGS steps Proposed step size: 0.0002931245 New energy: -10089.6926690210 LBFGS step = 0.000293125 Function value and RMS = -10089.6926690210 0.0022414747 after 560 LBFGS steps Proposed step size: 0.0013910220 New energy: -10089.6926905708 LBFGS step = 0.001391022 Function value and RMS = -10089.6926905708 0.0028219388 after 561 LBFGS steps Proposed step size: 0.0039547446 New energy: -10089.6927173622 LBFGS step = 0.003954745 Function value and RMS = -10089.6927173622 0.0052097379 after 562 LBFGS steps Proposed step size: 0.0042433375 New energy: -10089.6927486164 LBFGS step = 0.004243337 Function value and RMS = -10089.6927486164 0.0024632589 after 563 LBFGS steps Proposed step size: 0.0020068038 New energy: -10089.6927669384 LBFGS step = 0.002006804 Function value and RMS = -10089.6927669384 0.0020026532 after 564 LBFGS steps Proposed step size: 0.0033548593 New energy: -10089.6927933842 LBFGS step = 0.003354859 Function value and RMS = -10089.6927933842 0.0030831197 after 565 LBFGS steps Proposed step size: 0.0034947652 New energy: -10089.6928129476 LBFGS step = 0.003494765 Function value and RMS = -10089.6928129476 0.0047222517 after 566 LBFGS steps Proposed step size: 0.0012711536 New energy: -10089.6928378353 LBFGS step = 0.001271154 Function value and RMS = -10089.6928378353 0.0030238870 after 567 LBFGS steps Proposed step size: 0.0019999210 New energy: -10089.6928706849 LBFGS step = 0.001999921 Function value and RMS = -10089.6928706849 0.0022678073 after 568 LBFGS steps Proposed step size: 0.0014962135 New energy: -10089.6928871013 LBFGS step = 0.001496214 Function value and RMS = -10089.6928871013 0.0028754207 after 569 LBFGS steps Proposed step size: 0.0037549991 New energy: -10089.6929178210 LBFGS step = 0.003754999 Function value and RMS = -10089.6929178210 0.0031762591 after 570 LBFGS steps Proposed step size: 0.0044154676 New energy: -10089.6929487865 LBFGS step = 0.004415468 Function value and RMS = -10089.6929487865 0.0038965902 after 571 LBFGS steps Proposed step size: 0.0035530997 New energy: -10089.6929760184 LBFGS step = 0.003553100 Function value and RMS = -10089.6929760184 0.0027355971 after 572 LBFGS steps Proposed step size: 0.0017655976 New energy: -10089.6929969108 LBFGS step = 0.001765598 Function value and RMS = -10089.6929969108 0.0024156968 after 573 LBFGS steps Proposed step size: 0.0012992655 New energy: -10089.6930178693 LBFGS step = 0.001299265 Function value and RMS = -10089.6930178693 0.0027484780 after 574 LBFGS steps Proposed step size: 0.0036896871 New energy: -10089.6930396482 LBFGS step = 0.003689687 Function value and RMS = -10089.6930396482 0.0054908483 after 575 LBFGS steps Proposed step size: 0.0014266702 New energy: -10089.6930721132 LBFGS step = 0.001426670 Function value and RMS = -10089.6930721132 0.0024346841 after 576 LBFGS steps Proposed step size: 0.0014601883 New energy: -10089.6930924393 LBFGS step = 0.001460188 Function value and RMS = -10089.6930924393 0.0024853659 after 577 LBFGS steps Proposed step size: 0.0024885991 New energy: -10089.6931170691 LBFGS step = 0.002488599 Function value and RMS = -10089.6931170691 0.0029073620 after 578 LBFGS steps Proposed step size: 0.0046930806 New energy: -10089.6931357468 LBFGS step = 0.004693081 Function value and RMS = -10089.6931357468 0.0066311050 after 579 LBFGS steps Proposed step size: 0.0020249728 New energy: -10089.6931712683 LBFGS step = 0.002024973 Function value and RMS = -10089.6931712683 0.0024248414 after 580 LBFGS steps Proposed step size: 0.0009264660 New energy: -10089.6931878105 LBFGS step = 0.000926466 Function value and RMS = -10089.6931878105 0.0019440513 after 581 LBFGS steps Proposed step size: 0.0016345398 New energy: -10089.6932070926 LBFGS step = 0.001634540 Function value and RMS = -10089.6932070926 0.0024438987 after 582 LBFGS steps Proposed step size: 0.0030184738 New energy: -10089.6932350928 LBFGS step = 0.003018474 Function value and RMS = -10089.6932350928 0.0032785886 after 583 LBFGS steps Proposed step size: 0.0058877441 New energy: -10089.6932567758 LBFGS step = 0.005887744 Function value and RMS = -10089.6932567758 0.0051161695 after 584 LBFGS steps Proposed step size: 0.0004821123 New energy: -10089.6932867710 LBFGS step = 0.000482112 Function value and RMS = -10089.6932867710 0.0020962490 after 585 LBFGS steps Proposed step size: 0.0006503850 New energy: -10089.6933033047 LBFGS step = 0.000650385 Function value and RMS = -10089.6933033047 0.0023038421 after 586 LBFGS steps Proposed step size: 0.0017592235 New energy: -10089.6933235778 LBFGS step = 0.001759224 Function value and RMS = -10089.6933235778 0.0027418164 after 587 LBFGS steps Proposed step size: 0.0058000160 New energy: -10089.6933414964 LBFGS step = 0.005800016 Function value and RMS = -10089.6933414964 0.0072271620 after 588 LBFGS steps Proposed step size: 0.0023961624 New energy: -10089.6933816252 LBFGS step = 0.002396162 Function value and RMS = -10089.6933816252 0.0027104698 after 589 LBFGS steps Proposed step size: 0.0018823793 New energy: -10089.6934005460 LBFGS step = 0.001882379 Function value and RMS = -10089.6934005460 0.0020431093 after 590 LBFGS steps Proposed step size: 0.0030984133 New energy: -10089.6934217112 LBFGS step = 0.003098413 Function value and RMS = -10089.6934217112 0.0026130000 after 591 LBFGS steps Proposed step size: 0.0042932603 New energy: -10089.6934516691 LBFGS step = 0.004293260 Function value and RMS = -10089.6934516691 0.0033988763 after 592 LBFGS steps Proposed step size: 0.0088005181 New energy: -10089.6934779920 LBFGS step = 0.008800518 Function value and RMS = -10089.6934779920 0.0052345381 after 593 LBFGS steps Proposed step size: 0.0002520225 New energy: -10089.6935117152 LBFGS step = 0.000252022 Function value and RMS = -10089.6935117152 0.0022286323 after 594 LBFGS steps Proposed step size: 0.0003338261 New energy: -10089.6935297055 LBFGS step = 0.000333826 Function value and RMS = -10089.6935297055 0.0023895760 after 595 LBFGS steps Proposed step size: 0.0016208553 New energy: -10089.6935524065 LBFGS step = 0.001620855 Function value and RMS = -10089.6935524065 0.0028566999 after 596 LBFGS steps Proposed step size: 0.0058157763 New energy: -10089.6935635842 LBFGS step = 0.005815776 Function value and RMS = -10089.6935635842 0.0074559577 after 597 LBFGS steps Proposed step size: 0.0018526436 New energy: -10089.6936041042 LBFGS step = 0.001852644 Function value and RMS = -10089.6936041042 0.0025188731 after 598 LBFGS steps Proposed step size: 0.0020921806 New energy: -10089.6936197896 LBFGS step = 0.002092181 Function value and RMS = -10089.6936197896 0.0019682230 after 599 LBFGS steps Proposed step size: 0.0035223757 New energy: -10089.6936392095 LBFGS step = 0.003522376 Function value and RMS = -10089.6936392095 0.0024935072 after 600 LBFGS steps Proposed step size: 0.0042627029 New energy: -10089.6936688200 LBFGS step = 0.004262703 Function value and RMS = -10089.6936688200 0.0028680378 after 601 LBFGS steps Proposed step size: 0.0093587490 New energy: -10089.6936394842 LBFGS step = 0.009358749 Function value and RMS = -10089.6936394842 0.0108190880 after 602 LBFGS steps Proposed step size: 0.0028849645 New energy: -10089.6937146299 LBFGS step = 0.002884965 Function value and RMS = -10089.6937146299 0.0021929340 after 603 LBFGS steps Proposed step size: 0.0006802089 New energy: -10089.6937248167 LBFGS step = 0.000680209 Function value and RMS = -10089.6937248167 0.0017744786 after 604 LBFGS steps Proposed step size: 0.0008380789 New energy: -10089.6937488941 LBFGS step = 0.000838079 Function value and RMS = -10089.6937488941 0.0024484511 after 605 LBFGS steps Proposed step size: 0.0030884221 New energy: -10089.6937758084 LBFGS step = 0.003088422 Function value and RMS = -10089.6937758084 0.0031833905 after 606 LBFGS steps Proposed step size: 0.0082261858 New energy: -10089.6937898742 LBFGS step = 0.008226186 Function value and RMS = -10089.6937898742 0.0057309703 after 607 LBFGS steps Proposed step size: 0.0006692798 New energy: -10089.6938206991 LBFGS step = 0.000669280 Function value and RMS = -10089.6938206991 0.0019588973 after 608 LBFGS steps Proposed step size: 0.0011558608 New energy: -10089.6938319933 LBFGS step = 0.001155861 Function value and RMS = -10089.6938319933 0.0019087292 after 609 LBFGS steps Proposed step size: 0.0023655571 New energy: -10089.6938488036 LBFGS step = 0.002365557 Function value and RMS = -10089.6938488036 0.0025111936 after 610 LBFGS steps Proposed step size: 0.0041811066 New energy: -10089.6938721864 LBFGS step = 0.004181107 Function value and RMS = -10089.6938721864 0.0047726473 after 611 LBFGS steps Proposed step size: 0.0035020659 New energy: -10089.6938998327 LBFGS step = 0.003502066 Function value and RMS = -10089.6938998327 0.0027288211 after 612 LBFGS steps Proposed step size: 0.0015815789 New energy: -10089.6939201970 LBFGS step = 0.001581579 Function value and RMS = -10089.6939201970 0.0020040098 after 613 LBFGS steps Proposed step size: 0.0018361787 New energy: -10089.6939407820 LBFGS step = 0.001836179 Function value and RMS = -10089.6939407820 0.0026761799 after 614 LBFGS steps Proposed step size: 0.0031358053 New energy: -10089.6939561656 LBFGS step = 0.003135805 Function value and RMS = -10089.6939561656 0.0041628110 after 615 LBFGS steps Proposed step size: 0.0013274481 New energy: -10089.6939744651 LBFGS step = 0.001327448 Function value and RMS = -10089.6939744651 0.0025926058 after 616 LBFGS steps Proposed step size: 0.0033352252 New energy: -10089.6939980341 LBFGS step = 0.003335225 Function value and RMS = -10089.6939980341 0.0019639599 after 617 LBFGS steps Proposed step size: 0.0020242669 New energy: -10089.6940105362 LBFGS step = 0.002024267 Function value and RMS = -10089.6940105362 0.0022461310 after 618 LBFGS steps Proposed step size: 0.0059341859 New energy: -10089.6940331478 LBFGS step = 0.005934186 Function value and RMS = -10089.6940331478 0.0044321582 after 619 LBFGS steps Proposed step size: 0.0019027748 New energy: -10089.6940568751 LBFGS step = 0.001902775 Function value and RMS = -10089.6940568751 0.0024539878 after 620 LBFGS steps Proposed step size: 0.0003300239 New energy: -10089.6940704063 LBFGS step = 0.000330024 Function value and RMS = -10089.6940704063 0.0021242594 after 621 LBFGS steps Proposed step size: 0.0010340795 New energy: -10089.6940926332 LBFGS step = 0.001034079 Function value and RMS = -10089.6940926332 0.0026358211 after 622 LBFGS steps Proposed step size: 0.0037130373 New energy: -10089.6941131158 LBFGS step = 0.003713037 Function value and RMS = -10089.6941131158 0.0046315099 after 623 LBFGS steps Proposed step size: 0.0022993240 New energy: -10089.6941375602 LBFGS step = 0.002299324 Function value and RMS = -10089.6941375602 0.0029000912 after 624 LBFGS steps Proposed step size: 0.0048226366 New energy: -10089.6941660121 LBFGS step = 0.004822637 Function value and RMS = -10089.6941660121 0.0021299553 after 625 LBFGS steps Proposed step size: 0.0029553897 New energy: -10089.6941814041 LBFGS step = 0.002955390 Function value and RMS = -10089.6941814041 0.0026627924 after 626 LBFGS steps Proposed step size: 0.0048793877 New energy: -10089.6942086434 LBFGS step = 0.004879388 Function value and RMS = -10089.6942086434 0.0027884190 after 627 LBFGS steps Proposed step size: 0.0036635388 New energy: -10089.6942352997 LBFGS step = 0.003663539 Function value and RMS = -10089.6942352997 0.0033997192 after 628 LBFGS steps Proposed step size: 0.0024069811 New energy: -10089.6942604352 LBFGS step = 0.002406981 Function value and RMS = -10089.6942604352 0.0025749412 after 629 LBFGS steps Proposed step size: 0.0004326017 New energy: -10089.6942785187 LBFGS step = 0.000432602 Function value and RMS = -10089.6942785187 0.0021370070 after 630 LBFGS steps Proposed step size: 0.0010968660 New energy: -10089.6943011638 LBFGS step = 0.001096866 Function value and RMS = -10089.6943011638 0.0026818031 after 631 LBFGS steps Proposed step size: 0.0036839954 New energy: -10089.6943208333 LBFGS step = 0.003683995 Function value and RMS = -10089.6943208333 0.0041467017 after 632 LBFGS steps Proposed step size: 0.0026135806 New energy: -10089.6943427213 LBFGS step = 0.002613581 Function value and RMS = -10089.6943427213 0.0022922399 after 633 LBFGS steps Proposed step size: 0.0045026820 New energy: -10089.6943647293 LBFGS step = 0.004502682 Function value and RMS = -10089.6943647293 0.0021597349 after 634 LBFGS steps Proposed step size: 0.0028030483 New energy: -10089.6943818592 LBFGS step = 0.002803048 Function value and RMS = -10089.6943818592 0.0025923124 after 635 LBFGS steps Proposed step size: 0.0061582854 New energy: -10089.6944056060 LBFGS step = 0.006158285 Function value and RMS = -10089.6944056060 0.0045869843 after 636 LBFGS steps Proposed step size: 0.0005125555 New energy: -10089.6944312034 LBFGS step = 0.000512556 Function value and RMS = -10089.6944312034 0.0022813783 after 637 LBFGS steps Proposed step size: 0.0008201010 New energy: -10089.6944468897 LBFGS step = 0.000820101 Function value and RMS = -10089.6944468897 0.0022820716 after 638 LBFGS steps Proposed step size: 0.0010920197 New energy: -10089.6944701709 LBFGS step = 0.001092020 Function value and RMS = -10089.6944701709 0.0027749587 after 639 LBFGS steps Proposed step size: 0.0052070076 New energy: -10089.6944843316 LBFGS step = 0.005207008 Function value and RMS = -10089.6944843316 0.0064130170 after 640 LBFGS steps Proposed step size: 0.0018047230 New energy: -10089.6945152422 LBFGS step = 0.001804723 Function value and RMS = -10089.6945152422 0.0025530647 after 641 LBFGS steps Proposed step size: 0.0029937242 New energy: -10089.6945318021 LBFGS step = 0.002993724 Function value and RMS = -10089.6945318021 0.0019115040 after 642 LBFGS steps Proposed step size: 0.0035611243 New energy: -10089.6945479009 LBFGS step = 0.003561124 Function value and RMS = -10089.6945479009 0.0023819187 after 643 LBFGS steps Proposed step size: 0.0037892234 New energy: -10089.6945732357 LBFGS step = 0.003789223 Function value and RMS = -10089.6945732357 0.0031264932 after 644 LBFGS steps Proposed step size: 0.0062188189 New energy: -10089.6945865583 LBFGS step = 0.006218819 Function value and RMS = -10089.6945865583 0.0046710960 after 645 LBFGS steps Proposed step size: 0.0019860745 New energy: -10089.6946094725 LBFGS step = 0.001986074 Function value and RMS = -10089.6946094725 0.0017977439 after 646 LBFGS steps Proposed step size: 0.0012462858 New energy: -10089.6946208598 LBFGS step = 0.001246286 Function value and RMS = -10089.6946208598 0.0019290200 after 647 LBFGS steps Proposed step size: 0.0006946721 New energy: -10089.6946384674 LBFGS step = 0.000694672 Function value and RMS = -10089.6946384674 0.0025354687 after 648 LBFGS steps Proposed step size: 0.0037004209 New energy: -10089.6946562044 LBFGS step = 0.003700421 Function value and RMS = -10089.6946562044 0.0053370501 after 649 LBFGS steps Proposed step size: 0.0036645023 New energy: -10089.6946821539 LBFGS step = 0.003664502 Function value and RMS = -10089.6946821539 0.0023121360 after 650 LBFGS steps Proposed step size: 0.0033117000 New energy: -10089.6946964860 LBFGS step = 0.003311700 Function value and RMS = -10089.6946964860 0.0018097192 after 651 LBFGS steps Proposed step size: 0.0040325326 New energy: -10089.6947129862 LBFGS step = 0.004032533 Function value and RMS = -10089.6947129862 0.0022735207 after 652 LBFGS steps Proposed step size: 0.0038212010 New energy: -10089.6947329650 LBFGS step = 0.003821201 Function value and RMS = -10089.6947329650 0.0033916782 after 653 LBFGS steps Proposed step size: 0.0037465894 New energy: -10089.6947540455 LBFGS step = 0.003746589 Function value and RMS = -10089.6947540455 0.0028141431 after 654 LBFGS steps Proposed step size: 0.0009715467 New energy: -10089.6947694952 LBFGS step = 0.000971547 Function value and RMS = -10089.6947694952 0.0017673474 after 655 LBFGS steps Proposed step size: 0.0015994796 New energy: -10089.6947852606 LBFGS step = 0.001599480 Function value and RMS = -10089.6947852606 0.0021634661 after 656 LBFGS steps Proposed step size: 0.0008632282 New energy: -10089.6947985198 LBFGS step = 0.000863228 Function value and RMS = -10089.6947985198 0.0026549094 after 657 LBFGS steps Proposed step size: 0.0040116522 New energy: -10089.6948249396 LBFGS step = 0.004011652 Function value and RMS = -10089.6948249396 0.0026073133 after 658 LBFGS steps Proposed step size: 0.0079500970 New energy: -10089.6948005110 LBFGS step = 0.007950097 Function value and RMS = -10089.6948005110 0.0099253733 after 659 LBFGS steps Proposed step size: 0.0006971625 New energy: -10089.6948610935 LBFGS step = 0.000697163 Function value and RMS = -10089.6948610935 0.0022405339 after 660 LBFGS steps Proposed step size: 0.0010129894 New energy: -10089.6948700892 LBFGS step = 0.001012989 Function value and RMS = -10089.6948700892 0.0016415813 after 661 LBFGS steps Proposed step size: 0.0031850473 New energy: -10089.6948907143 LBFGS step = 0.003185047 Function value and RMS = -10089.6948907143 0.0021032273 after 662 LBFGS steps Proposed step size: 0.0028751994 New energy: -10089.6949117193 LBFGS step = 0.002875199 Function value and RMS = -10089.6949117193 0.0026840605 after 663 LBFGS steps Proposed step size: 0.0063843156 New energy: -10089.6949289925 LBFGS step = 0.006384316 Function value and RMS = -10089.6949289925 0.0048768609 after 664 LBFGS steps Proposed step size: 0.0004611399 New energy: -10089.6949563483 LBFGS step = 0.000461140 Function value and RMS = -10089.6949563483 0.0020661767 after 665 LBFGS steps Proposed step size: 0.0003163363 New energy: -10089.6949724890 LBFGS step = 0.000316336 Function value and RMS = -10089.6949724890 0.0022946407 after 666 LBFGS steps Proposed step size: 0.0023788736 New energy: -10089.6949945912 LBFGS step = 0.002378874 Function value and RMS = -10089.6949945912 0.0027379207 after 667 LBFGS steps Proposed step size: 0.0063698010 New energy: -10089.6950060427 LBFGS step = 0.006369801 Function value and RMS = -10089.6950060427 0.0070352908 after 668 LBFGS steps Proposed step size: 0.0031594607 New energy: -10089.6950414209 LBFGS step = 0.003159461 Function value and RMS = -10089.6950414209 0.0023954291 after 669 LBFGS steps Proposed step size: 0.0024798070 New energy: -10089.6950552855 LBFGS step = 0.002479807 Function value and RMS = -10089.6950552855 0.0017137914 after 670 LBFGS steps Proposed step size: 0.0036799272 New energy: -10089.6950714085 LBFGS step = 0.003679927 Function value and RMS = -10089.6950714085 0.0023100803 after 671 LBFGS steps Proposed step size: 0.0044570542 New energy: -10089.6950953566 LBFGS step = 0.004457054 Function value and RMS = -10089.6950953566 0.0027850034 after 672 LBFGS steps Proposed step size: 0.0103603942 New energy: -10089.6950864606 LBFGS step = 0.010360394 Function value and RMS = -10089.6950864606 0.0086323768 after 673 LBFGS steps Proposed step size: 0.0025755342 New energy: -10089.6951389946 LBFGS step = 0.002575534 Function value and RMS = -10089.6951389946 0.0019977977 after 674 LBFGS steps Proposed step size: 0.0008095209 New energy: -10089.6951482128 LBFGS step = 0.000809521 Function value and RMS = -10089.6951482128 0.0016168582 after 675 LBFGS steps Proposed step size: 0.0008035448 New energy: -10089.6951651778 LBFGS step = 0.000803545 Function value and RMS = -10089.6951651778 0.0020984382 after 676 LBFGS steps Proposed step size: 0.0032582990 New energy: -10089.6951860366 LBFGS step = 0.003258299 Function value and RMS = -10089.6951860366 0.0032143905 after 677 LBFGS steps Proposed step size: 0.0065856545 New energy: -10089.6952087265 LBFGS step = 0.006585654 Function value and RMS = -10089.6952087265 0.0031789572 after 678 LBFGS steps Proposed step size: 0.0028678864 New energy: -10089.6952276491 LBFGS step = 0.002867886 Function value and RMS = -10089.6952276491 0.0018994165 after 679 LBFGS steps Proposed step size: 0.0036966192 New energy: -10089.6952461489 LBFGS step = 0.003696619 Function value and RMS = -10089.6952461489 0.0022283744 after 680 LBFGS steps Proposed step size: 0.0024016840 New energy: -10089.6952601736 LBFGS step = 0.002401684 Function value and RMS = -10089.6952601736 0.0028336300 after 681 LBFGS steps Proposed step size: 0.0031810714 New energy: -10089.6952827545 LBFGS step = 0.003181071 Function value and RMS = -10089.6952827545 0.0022326300 after 682 LBFGS steps Proposed step size: 0.0031127502 New energy: -10089.6952996235 LBFGS step = 0.003112750 Function value and RMS = -10089.6952996235 0.0041573585 after 683 LBFGS steps Proposed step size: 0.0009486068 New energy: -10089.6953200717 LBFGS step = 0.000948607 Function value and RMS = -10089.6953200717 0.0021945703 after 684 LBFGS steps Proposed step size: 0.0007637109 New energy: -10089.6953359861 LBFGS step = 0.000763711 Function value and RMS = -10089.6953359861 0.0022387805 after 685 LBFGS steps Proposed step size: 0.0031127292 New energy: -10089.6953619560 LBFGS step = 0.003112729 Function value and RMS = -10089.6953619560 0.0027059716 after 686 LBFGS steps Proposed step size: 0.0067488008 New energy: -10089.6953616515 LBFGS step = 0.006748801 Function value and RMS = -10089.6953616515 0.0076878933 after 687 LBFGS steps Proposed step size: 0.0005882524 New energy: -10089.6953988653 LBFGS step = 0.000588252 Function value and RMS = -10089.6953988653 0.0024209109 after 688 LBFGS steps Proposed step size: 0.0013718509 New energy: -10089.6954108421 LBFGS step = 0.001371851 Function value and RMS = -10089.6954108421 0.0017197981 after 689 LBFGS steps Proposed step size: 0.0032151334 New energy: -10089.6954286974 LBFGS step = 0.003215133 Function value and RMS = -10089.6954286974 0.0022878126 after 690 LBFGS steps Proposed step size: 0.0032988229 New energy: -10089.6954501048 LBFGS step = 0.003298823 Function value and RMS = -10089.6954501048 0.0024834856 after 691 LBFGS steps Proposed step size: 0.0080810985 New energy: -10089.6954381522 LBFGS step = 0.008081098 Function value and RMS = -10089.6954381522 0.0095832131 after 692 LBFGS steps Proposed step size: 0.0013121927 New energy: -10089.6954920096 LBFGS step = 0.001312193 Function value and RMS = -10089.6954920096 0.0022721098 after 693 LBFGS steps Proposed step size: 0.0003311549 New energy: -10089.6955030402 LBFGS step = 0.000331155 Function value and RMS = -10089.6955030402 0.0015319105 after 694 LBFGS steps Proposed step size: 0.0016246826 New energy: -10089.6955219721 LBFGS step = 0.001624683 Function value and RMS = -10089.6955219721 0.0020542792 after 695 LBFGS steps Proposed step size: 0.0030549408 New energy: -10089.6955423355 LBFGS step = 0.003054941 Function value and RMS = -10089.6955423355 0.0022215864 after 696 LBFGS steps Proposed step size: 0.0107719067 New energy: -10089.6955158859 LBFGS step = 0.010771907 Function value and RMS = -10089.6955158859 0.0097412518 after 697 LBFGS steps Proposed step size: 0.0024405714 New energy: -10089.6955798408 LBFGS step = 0.002440571 Function value and RMS = -10089.6955798408 0.0018005436 after 698 LBFGS steps Proposed step size: 0.0003065706 New energy: -10089.6955876369 LBFGS step = 0.000306571 Function value and RMS = -10089.6955876369 0.0015350165 after 699 LBFGS steps Proposed step size: 0.0025227932 New energy: -10089.6956087379 LBFGS step = 0.002522793 Function value and RMS = -10089.6956087379 0.0020890585 after 700 LBFGS steps Proposed step size: 0.0038343126 New energy: -10089.6956217103 LBFGS step = 0.003834313 Function value and RMS = -10089.6956217103 0.0050002912 after 701 LBFGS steps Proposed step size: 0.0023002465 New energy: -10089.6956440993 LBFGS step = 0.002300246 Function value and RMS = -10089.6956440993 0.0022884005 after 702 LBFGS steps Proposed step size: 0.0022711169 New energy: -10089.6956606274 LBFGS step = 0.002271117 Function value and RMS = -10089.6956606274 0.0017047026 after 703 LBFGS steps Proposed step size: 0.0023288559 New energy: -10089.6956744120 LBFGS step = 0.002328856 Function value and RMS = -10089.6956744120 0.0020567775 after 704 LBFGS steps Proposed step size: 0.0041129545 New energy: -10089.6956973244 LBFGS step = 0.004112954 Function value and RMS = -10089.6956973244 0.0031083001 after 705 LBFGS steps Proposed step size: 0.0061410380 New energy: -10089.6957138926 LBFGS step = 0.006141038 Function value and RMS = -10089.6957138926 0.0037653578 after 706 LBFGS steps Proposed step size: 0.0007128505 New energy: -10089.6957320590 LBFGS step = 0.000712851 Function value and RMS = -10089.6957320590 0.0016730815 after 707 LBFGS steps Proposed step size: 0.0002843326 New energy: -10089.6957437033 LBFGS step = 0.000284333 Function value and RMS = -10089.6957437033 0.0018543395 after 708 LBFGS steps Proposed step size: 0.0013462101 New energy: -10089.6957577914 LBFGS step = 0.001346210 Function value and RMS = -10089.6957577914 0.0023240794 after 709 LBFGS steps Proposed step size: 0.0046705548 New energy: -10089.6957671354 LBFGS step = 0.004670555 Function value and RMS = -10089.6957671354 0.0057836190 after 710 LBFGS steps Proposed step size: 0.0019314739 New energy: -10089.6957933242 LBFGS step = 0.001931474 Function value and RMS = -10089.6957933242 0.0019302731 after 711 LBFGS steps Proposed step size: 0.0015114358 New energy: -10089.6958025238 LBFGS step = 0.001511436 Function value and RMS = -10089.6958025238 0.0015803180 after 712 LBFGS steps Proposed step size: 0.0025760434 New energy: -10089.6958152242 LBFGS step = 0.002576043 Function value and RMS = -10089.6958152242 0.0020147749 after 713 LBFGS steps Proposed step size: 0.0036399601 New energy: -10089.6958340546 LBFGS step = 0.003639960 Function value and RMS = -10089.6958340546 0.0030726730 after 714 LBFGS steps Proposed step size: 0.0050775641 New energy: -10089.6958549749 LBFGS step = 0.005077564 Function value and RMS = -10089.6958549749 0.0029559149 after 715 LBFGS steps Proposed step size: 0.0007816181 New energy: -10089.6958727567 LBFGS step = 0.000781618 Function value and RMS = -10089.6958727567 0.0018982896 after 716 LBFGS steps Proposed step size: 0.0005938027 New energy: -10089.6958901128 LBFGS step = 0.000593803 Function value and RMS = -10089.6958901128 0.0021629581 after 717 LBFGS steps Proposed step size: 0.0013213169 New energy: -10089.6959023802 LBFGS step = 0.001321317 Function value and RMS = -10089.6959023802 0.0026815444 after 718 LBFGS steps Proposed step size: 0.0026961135 New energy: -10089.6959202932 LBFGS step = 0.002696114 Function value and RMS = -10089.6959202932 0.0021862696 after 719 LBFGS steps Proposed step size: 0.0058387104 New energy: -10089.6959363744 LBFGS step = 0.005838710 Function value and RMS = -10089.6959363744 0.0044512824 after 720 LBFGS steps Proposed step size: 0.0023543533 New energy: -10089.6959560215 LBFGS step = 0.002354353 Function value and RMS = -10089.6959560215 0.0019722305 after 721 LBFGS steps Proposed step size: 0.0004837188 New energy: -10089.6959656645 LBFGS step = 0.000483719 Function value and RMS = -10089.6959656645 0.0017914983 after 722 LBFGS steps Proposed step size: 0.0018510016 New energy: -10089.6959835356 LBFGS step = 0.001851002 Function value and RMS = -10089.6959835356 0.0022045753 after 723 LBFGS steps Proposed step size: 0.0030016585 New energy: -10089.6959872236 LBFGS step = 0.003001658 Function value and RMS = -10089.6959872236 0.0050875875 after 724 LBFGS steps Proposed step size: 0.0001482630 New energy: -10089.6960050222 LBFGS step = 0.000148263 Function value and RMS = -10089.6960050222 0.0019975382 after 725 LBFGS steps Proposed step size: 0.0007895247 New energy: -10089.6960150860 LBFGS step = 0.000789525 Function value and RMS = -10089.6960150860 0.0015410137 after 726 LBFGS steps Proposed step size: 0.0021442814 New energy: -10089.6960291211 LBFGS step = 0.002144281 Function value and RMS = -10089.6960291211 0.0021475555 after 727 LBFGS steps Proposed step size: 0.0032089166 New energy: -10089.6960480483 LBFGS step = 0.003208917 Function value and RMS = -10089.6960480483 0.0023330602 after 728 LBFGS steps Proposed step size: 0.0072888666 New energy: -10089.6960239476 LBFGS step = 0.007288867 Function value and RMS = -10089.6960239476 0.0098771804 after 729 LBFGS steps Proposed step size: 0.0007412978 New energy: -10089.6960809324 LBFGS step = 0.000741298 Function value and RMS = -10089.6960809324 0.0020877528 after 730 LBFGS steps Proposed step size: 0.0001639833 New energy: -10089.6960895220 LBFGS step = 0.000163983 Function value and RMS = -10089.6960895220 0.0014380006 after 731 LBFGS steps Proposed step size: 0.0017962077 New energy: -10089.6961070709 LBFGS step = 0.001796208 Function value and RMS = -10089.6961070709 0.0019097053 after 732 LBFGS steps Proposed step size: 0.0024985825 New energy: -10089.6961243460 LBFGS step = 0.002498582 Function value and RMS = -10089.6961243460 0.0021662680 after 733 LBFGS steps Proposed step size: 0.0078894266 New energy: -10089.6961043263 LBFGS step = 0.007889427 Function value and RMS = -10089.6961043263 0.0088230824 after 734 LBFGS steps Proposed step size: 0.0018187979 New energy: -10089.6961563407 LBFGS step = 0.001818798 Function value and RMS = -10089.6961563407 0.0016211093 after 735 LBFGS steps Proposed step size: 0.0001124541 New energy: -10089.6961622545 LBFGS step = 0.000112454 Function value and RMS = -10089.6961622545 0.0013934556 after 736 LBFGS steps Proposed step size: 0.0016652662 New energy: -10089.6961786859 LBFGS step = 0.001665266 Function value and RMS = -10089.6961786859 0.0018474552 after 737 LBFGS steps Proposed step size: 0.0032620340 New energy: -10089.6961914673 LBFGS step = 0.003262034 Function value and RMS = -10089.6961914673 0.0043063257 after 738 LBFGS steps Proposed step size: 0.0023268234 New energy: -10089.6962099262 LBFGS step = 0.002326823 Function value and RMS = -10089.6962099262 0.0020166529 after 739 LBFGS steps Proposed step size: 0.0019453868 New energy: -10089.6962217633 LBFGS step = 0.001945387 Function value and RMS = -10089.6962217633 0.0014276787 after 740 LBFGS steps Proposed step size: 0.0017990042 New energy: -10089.6962314053 LBFGS step = 0.001799004 Function value and RMS = -10089.6962314053 0.0016208911 after 741 LBFGS steps Proposed step size: 0.0028793009 New energy: -10089.6962396326 LBFGS step = 0.002879301 Function value and RMS = -10089.6962396326 0.0034613707 after 742 LBFGS steps Proposed step size: 0.0009360833 New energy: -10089.6962522874 LBFGS step = 0.000936083 Function value and RMS = -10089.6962522874 0.0017513513 after 743 LBFGS steps Proposed step size: 0.0008824562 New energy: -10089.6962634940 LBFGS step = 0.000882456 Function value and RMS = -10089.6962634940 0.0015639725 after 744 LBFGS steps Proposed step size: 0.0013198731 New energy: -10089.6962748775 LBFGS step = 0.001319873 Function value and RMS = -10089.6962748775 0.0019604016 after 745 LBFGS steps Proposed step size: 0.0031614123 New energy: -10089.6962892190 LBFGS step = 0.003161412 Function value and RMS = -10089.6962892190 0.0038471061 after 746 LBFGS steps Proposed step size: 0.0027141723 New energy: -10089.6963077690 LBFGS step = 0.002714172 Function value and RMS = -10089.6963077690 0.0020445746 after 747 LBFGS steps Proposed step size: 0.0018349959 New energy: -10089.6963213515 LBFGS step = 0.001834996 Function value and RMS = -10089.6963213515 0.0016540216 after 748 LBFGS steps Proposed step size: 0.0026972122 New energy: -10089.6963369241 LBFGS step = 0.002697212 Function value and RMS = -10089.6963369241 0.0022579769 after 749 LBFGS steps Proposed step size: 0.0033739746 New energy: -10089.6963461228 LBFGS step = 0.003373975 Function value and RMS = -10089.6963461228 0.0039115730 after 750 LBFGS steps Proposed step size: 0.0004635706 New energy: -10089.6963601708 LBFGS step = 0.000463571 Function value and RMS = -10089.6963601708 0.0019619095 after 751 LBFGS steps Proposed step size: 0.0011299124 New energy: -10089.6963737262 LBFGS step = 0.001129912 Function value and RMS = -10089.6963737262 0.0016768772 after 752 LBFGS steps Proposed step size: 0.0014394497 New energy: -10089.6963833999 LBFGS step = 0.001439450 Function value and RMS = -10089.6963833999 0.0018837952 after 753 LBFGS steps Proposed step size: 0.0035392791 New energy: -10089.6964051025 LBFGS step = 0.003539279 Function value and RMS = -10089.6964051025 0.0025332815 after 754 LBFGS steps Proposed step size: 0.0067770801 New energy: -10089.6963964393 LBFGS step = 0.006777080 Function value and RMS = -10089.6963964393 0.0067988975 after 755 LBFGS steps Proposed step size: 0.0017760970 New energy: -10089.6964308349 LBFGS step = 0.001776097 Function value and RMS = -10089.6964308349 0.0015771065 after 756 LBFGS steps Proposed step size: 0.0000997820 New energy: -10089.6964370180 LBFGS step = 0.000099782 Function value and RMS = -10089.6964370180 0.0013993718 after 757 LBFGS steps Proposed step size: 0.0014864892 New energy: -10089.6964524938 LBFGS step = 0.001486489 Function value and RMS = -10089.6964524938 0.0018637602 after 758 LBFGS steps Proposed step size: 0.0031407486 New energy: -10089.6964664990 LBFGS step = 0.003140749 Function value and RMS = -10089.6964664990 0.0034194887 after 759 LBFGS steps Proposed step size: 0.0030985007 New energy: -10089.6964829424 LBFGS step = 0.003098501 Function value and RMS = -10089.6964829424 0.0018407808 after 760 LBFGS steps Proposed step size: 0.0017716371 New energy: -10089.6964940056 LBFGS step = 0.001771637 Function value and RMS = -10089.6964940056 0.0014505954 after 761 LBFGS steps Proposed step size: 0.0028129184 New energy: -10089.6965077007 LBFGS step = 0.002812918 Function value and RMS = -10089.6965077007 0.0024197665 after 762 LBFGS steps Proposed step size: 0.0021247220 New energy: -10089.6965183411 LBFGS step = 0.002124722 Function value and RMS = -10089.6965183411 0.0025685358 after 763 LBFGS steps Proposed step size: 0.0007453251 New energy: -10089.6965286145 LBFGS step = 0.000745325 Function value and RMS = -10089.6965286145 0.0017818868 after 764 LBFGS steps Proposed step size: 0.0019613090 New energy: -10089.6965438649 LBFGS step = 0.001961309 Function value and RMS = -10089.6965438649 0.0020590904 after 765 LBFGS steps Proposed step size: 0.0013553792 New energy: -10089.6965518529 LBFGS step = 0.001355379 Function value and RMS = -10089.6965518529 0.0025042941 after 766 LBFGS steps Proposed step size: 0.0011522289 New energy: -10089.6965608476 LBFGS step = 0.001152229 Function value and RMS = -10089.6965608476 0.0021732871 after 767 LBFGS steps Proposed step size: 0.0060986522 New energy: -10089.6965786489 LBFGS step = 0.006098652 Function value and RMS = -10089.6965786489 0.0043268621 after 768 LBFGS steps Proposed step size: 0.0012464021 New energy: -10089.6965934755 LBFGS step = 0.001246402 Function value and RMS = -10089.6965934755 0.0022356833 after 769 LBFGS steps Proposed step size: 0.0005176715 New energy: -10089.6965990337 LBFGS step = 0.000517671 Function value and RMS = -10089.6965990337 0.0015309451 after 770 LBFGS steps Proposed step size: 0.0006634544 New energy: -10089.6966132130 LBFGS step = 0.000663454 Function value and RMS = -10089.6966132130 0.0012368131 after 771 LBFGS steps Proposed step size: 0.0021700116 New energy: -10089.6966237351 LBFGS step = 0.002170012 Function value and RMS = -10089.6966237351 0.0023146061 after 772 LBFGS steps Proposed step size: 0.0036156650 New energy: -10089.6966375522 LBFGS step = 0.003615665 Function value and RMS = -10089.6966375522 0.0021133706 after 773 LBFGS steps Proposed step size: 0.0036297259 New energy: -10089.6966524106 LBFGS step = 0.003629726 Function value and RMS = -10089.6966524106 0.0019523693 after 774 LBFGS steps Proposed step size: 0.0049719625 New energy: -10089.6966675604 LBFGS step = 0.004971962 Function value and RMS = -10089.6966675604 0.0023407387 after 775 LBFGS steps Proposed step size: 0.0003141131 New energy: -10089.6966791833 LBFGS step = 0.000314113 Function value and RMS = -10089.6966791833 0.0018716318 after 776 LBFGS steps Proposed step size: 0.0005428685 New energy: -10089.6966900751 LBFGS step = 0.000542868 Function value and RMS = -10089.6966900751 0.0017778375 after 777 LBFGS steps Proposed step size: 0.0012456728 New energy: -10089.6967010396 LBFGS step = 0.001245673 Function value and RMS = -10089.6967010396 0.0029912460 after 778 LBFGS steps Proposed step size: 0.0023058666 New energy: -10089.6967128813 LBFGS step = 0.002305867 Function value and RMS = -10089.6967128813 0.0016944205 after 779 LBFGS steps Proposed step size: 0.0023047627 New energy: -10089.6967213182 LBFGS step = 0.002304763 Function value and RMS = -10089.6967213182 0.0016038446 after 780 LBFGS steps Proposed step size: 0.0034291347 New energy: -10089.6967324428 LBFGS step = 0.003429135 Function value and RMS = -10089.6967324428 0.0017770518 after 781 LBFGS steps Proposed step size: 0.0037496413 New energy: -10089.6967378790 LBFGS step = 0.003749641 Function value and RMS = -10089.6967378790 0.0049270325 after 782 LBFGS steps Proposed step size: 0.0002361749 New energy: -10089.6967544947 LBFGS step = 0.000236175 Function value and RMS = -10089.6967544947 0.0017528318 after 783 LBFGS steps Proposed step size: 0.0002589067 New energy: -10089.6967614274 LBFGS step = 0.000258907 Function value and RMS = -10089.6967614274 0.0012486144 after 784 LBFGS steps Proposed step size: 0.0004489619 New energy: -10089.6967693651 LBFGS step = 0.000448962 Function value and RMS = -10089.6967693651 0.0015664340 after 785 LBFGS steps Proposed step size: 0.0021788916 New energy: -10089.6967818113 LBFGS step = 0.002178892 Function value and RMS = -10089.6967818113 0.0020720643 after 786 LBFGS steps Proposed step size: 0.0044786258 New energy: -10089.6967878947 LBFGS step = 0.004478626 Function value and RMS = -10089.6967878947 0.0035024235 after 787 LBFGS steps Proposed step size: 0.0003573423 New energy: -10089.6967996303 LBFGS step = 0.000357342 Function value and RMS = -10089.6967996303 0.0012052564 after 788 LBFGS steps Proposed step size: 0.0005486472 New energy: -10089.6968040280 LBFGS step = 0.000548647 Function value and RMS = -10089.6968040280 0.0012134364 after 789 LBFGS steps Proposed step size: 0.0012822011 New energy: -10089.6968117300 LBFGS step = 0.001282201 Function value and RMS = -10089.6968117300 0.0015981210 after 790 LBFGS steps Proposed step size: 0.0024650864 New energy: -10089.6968197105 LBFGS step = 0.002465086 Function value and RMS = -10089.6968197105 0.0032965170 after 791 LBFGS steps Proposed step size: 0.0013291773 New energy: -10089.6968304235 LBFGS step = 0.001329177 Function value and RMS = -10089.6968304235 0.0015462651 after 792 LBFGS steps Proposed step size: 0.0006464973 New energy: -10089.6968370164 LBFGS step = 0.000646497 Function value and RMS = -10089.6968370164 0.0012352909 after 793 LBFGS steps Proposed step size: 0.0010101984 New energy: -10089.6968443301 LBFGS step = 0.001010198 Function value and RMS = -10089.6968443301 0.0015473902 after 794 LBFGS steps Proposed step size: 0.0021023787 New energy: -10089.6968530081 LBFGS step = 0.002102379 Function value and RMS = -10089.6968530081 0.0024113593 after 795 LBFGS steps Proposed step size: 0.0018688079 New energy: -10089.6968628680 LBFGS step = 0.001868808 Function value and RMS = -10089.6968628680 0.0016774490 after 796 LBFGS steps Proposed step size: 0.0018095341 New energy: -10089.6968721235 LBFGS step = 0.001809534 Function value and RMS = -10089.6968721235 0.0014694401 after 797 LBFGS steps Proposed step size: 0.0019363106 New energy: -10089.6968801180 LBFGS step = 0.001936311 Function value and RMS = -10089.6968801180 0.0020496313 after 798 LBFGS steps Proposed step size: 0.0007748888 New energy: -10089.6968872882 LBFGS step = 0.000774889 Function value and RMS = -10089.6968872882 0.0015867999 after 799 LBFGS steps Proposed step size: 0.0014484685 New energy: -10089.6968988078 LBFGS step = 0.001448469 Function value and RMS = -10089.6968988078 0.0015146547 after 800 LBFGS steps Proposed step size: 0.0018843217 New energy: -10089.6969061811 LBFGS step = 0.001884322 Function value and RMS = -10089.6969061811 0.0024180219 after 801 LBFGS steps Proposed step size: 0.0013146087 New energy: -10089.6969148479 LBFGS step = 0.001314609 Function value and RMS = -10089.6969148479 0.0015797424 after 802 LBFGS steps Proposed step size: 0.0015878080 New energy: -10089.6969247079 LBFGS step = 0.001587808 Function value and RMS = -10089.6969247079 0.0014896296 after 803 LBFGS steps Proposed step size: 0.0021499781 New energy: -10089.6969338674 LBFGS step = 0.002149978 Function value and RMS = -10089.6969338674 0.0020999931 after 804 LBFGS steps Proposed step size: 0.0021719727 New energy: -10089.6969428863 LBFGS step = 0.002171973 Function value and RMS = -10089.6969428863 0.0019167433 after 805 LBFGS steps Proposed step size: 0.0011802649 New energy: -10089.6969508408 LBFGS step = 0.001180265 Function value and RMS = -10089.6969508408 0.0014651252 after 806 LBFGS steps Proposed step size: 0.0021724727 New energy: -10089.6969611812 LBFGS step = 0.002172473 Function value and RMS = -10089.6969611812 0.0017465955 after 807 LBFGS steps Proposed step size: 0.0016202636 New energy: -10089.6969683440 LBFGS step = 0.001620264 Function value and RMS = -10089.6969683440 0.0020156583 after 808 LBFGS steps Proposed step size: 0.0016107617 New energy: -10089.6969762649 LBFGS step = 0.001610762 Function value and RMS = -10089.6969762649 0.0015696107 after 809 LBFGS steps Proposed step size: 0.0029053257 New energy: -10089.6969862701 LBFGS step = 0.002905326 Function value and RMS = -10089.6969862701 0.0020320403 after 810 LBFGS steps Proposed step size: 0.0013809984 New energy: -10089.6969940355 LBFGS step = 0.001380998 Function value and RMS = -10089.6969940355 0.0017706298 after 811 LBFGS steps Proposed step size: 0.0011154502 New energy: -10089.6970020607 LBFGS step = 0.001115450 Function value and RMS = -10089.6970020607 0.0016623313 after 812 LBFGS steps Proposed step size: 0.0022772462 New energy: -10089.6970114801 LBFGS step = 0.002277246 Function value and RMS = -10089.6970114801 0.0026936063 after 813 LBFGS steps Proposed step size: 0.0010950102 New energy: -10089.6970205009 LBFGS step = 0.001095010 Function value and RMS = -10089.6970205009 0.0015648040 after 814 LBFGS steps Proposed step size: 0.0007406056 New energy: -10089.6970270397 LBFGS step = 0.000740606 Function value and RMS = -10089.6970270397 0.0015424602 after 815 LBFGS steps Proposed step size: 0.0023350597 New energy: -10089.6970388722 LBFGS step = 0.002335060 Function value and RMS = -10089.6970388722 0.0018511631 after 816 LBFGS steps Proposed step size: 0.0030591741 New energy: -10089.6970378198 LBFGS step = 0.003059174 Function value and RMS = -10089.6970378198 0.0046093135 after 817 LBFGS steps Proposed step size: 0.0003442269 New energy: -10089.6970503852 LBFGS step = 0.000344227 Function value and RMS = -10089.6970503852 0.0015525372 after 818 LBFGS steps Proposed step size: 0.0003883617 New energy: -10089.6970549505 LBFGS step = 0.000388362 Function value and RMS = -10089.6970549505 0.0010286480 after 819 LBFGS steps Proposed step size: 0.0013863281 New energy: -10089.6970625408 LBFGS step = 0.001386328 Function value and RMS = -10089.6970625408 0.0014994768 after 820 LBFGS steps Proposed step size: 0.0016621047 New energy: -10089.6970704924 LBFGS step = 0.001662105 Function value and RMS = -10089.6970704924 0.0016749703 after 821 LBFGS steps Proposed step size: 0.0038525195 New energy: -10089.6970790448 LBFGS step = 0.003852520 Function value and RMS = -10089.6970790448 0.0045805095 after 822 LBFGS steps Proposed step size: 0.0018754983 New energy: -10089.6970957639 LBFGS step = 0.001875498 Function value and RMS = -10089.6970957639 0.0016279255 after 823 LBFGS steps Proposed step size: 0.0003040812 New energy: -10089.6971027208 LBFGS step = 0.000304081 Function value and RMS = -10089.6971027208 0.0011825122 after 824 LBFGS steps Proposed step size: 0.0009318647 New energy: -10089.6971110776 LBFGS step = 0.000931865 Function value and RMS = -10089.6971110776 0.0016469339 after 825 LBFGS steps Proposed step size: 0.0018280693 New energy: -10089.6971205249 LBFGS step = 0.001828069 Function value and RMS = -10089.6971205249 0.0027595409 after 826 LBFGS steps Proposed step size: 0.0021053323 New energy: -10089.6971331947 LBFGS step = 0.002105332 Function value and RMS = -10089.6971331947 0.0019483554 after 827 LBFGS steps Proposed step size: 0.0026459327 New energy: -10089.6971458923 LBFGS step = 0.002645933 Function value and RMS = -10089.6971458923 0.0015742907 after 828 LBFGS steps Proposed step size: 0.0031343188 New energy: -10089.6971541923 LBFGS step = 0.003134319 Function value and RMS = -10089.6971541923 0.0024893755 after 829 LBFGS steps Proposed step size: 0.0004812577 New energy: -10089.6971622594 LBFGS step = 0.000481258 Function value and RMS = -10089.6971622594 0.0016430135 after 830 LBFGS steps Proposed step size: 0.0010935106 New energy: -10089.6971725337 LBFGS step = 0.001093511 Function value and RMS = -10089.6971725337 0.0016130051 after 831 LBFGS steps Proposed step size: 0.0017733502 New energy: -10089.6971820034 LBFGS step = 0.001773350 Function value and RMS = -10089.6971820034 0.0017706848 after 832 LBFGS steps Proposed step size: 0.0040517615 New energy: -10089.6971876500 LBFGS step = 0.004051762 Function value and RMS = -10089.6971876500 0.0039445977 after 833 LBFGS steps Proposed step size: 0.0008868170 New energy: -10089.6972001307 LBFGS step = 0.000886817 Function value and RMS = -10089.6972001307 0.0015505489 after 834 LBFGS steps Proposed step size: 0.0007907077 New energy: -10089.6972066779 LBFGS step = 0.000790708 Function value and RMS = -10089.6972066779 0.0013833463 after 835 LBFGS steps Proposed step size: 0.0016864715 New energy: -10089.6972149266 LBFGS step = 0.001686472 Function value and RMS = -10089.6972149266 0.0016611826 after 836 LBFGS steps Proposed step size: 0.0024939553 New energy: -10089.6972270375 LBFGS step = 0.002493955 Function value and RMS = -10089.6972270375 0.0018456857 after 837 LBFGS steps Proposed step size: 0.0062882906 New energy: -10089.6972170845 LBFGS step = 0.006288291 Function value and RMS = -10089.6972170845 0.0067761848 after 838 LBFGS steps Proposed step size: 0.0011507700 New energy: -10089.6972474316 LBFGS step = 0.001150770 Function value and RMS = -10089.6972474316 0.0013948101 after 839 LBFGS steps Proposed step size: 0.0000959628 New energy: -10089.6972516580 LBFGS step = 0.000095963 Function value and RMS = -10089.6972516580 0.0011651814 after 840 LBFGS steps Proposed step size: 0.0012323856 New energy: -10089.6972617740 LBFGS step = 0.001232386 Function value and RMS = -10089.6972617740 0.0015165564 after 841 LBFGS steps Proposed step size: 0.0025207572 New energy: -10089.6972731166 LBFGS step = 0.002520757 Function value and RMS = -10089.6972731166 0.0025927709 after 842 LBFGS steps Proposed step size: 0.0037945429 New energy: -10089.6972864829 LBFGS step = 0.003794543 Function value and RMS = -10089.6972864829 0.0018787802 after 843 LBFGS steps Proposed step size: 0.0019604803 New energy: -10089.6972964639 LBFGS step = 0.001960480 Function value and RMS = -10089.6972964639 0.0013874096 after 844 LBFGS steps Proposed step size: 0.0032223058 New energy: -10089.6973078540 LBFGS step = 0.003222306 Function value and RMS = -10089.6973078540 0.0023643915 after 845 LBFGS steps Proposed step size: 0.0015947273 New energy: -10089.6973170266 LBFGS step = 0.001594727 Function value and RMS = -10089.6973170266 0.0021139307 after 846 LBFGS steps Proposed step size: 0.0011925946 New energy: -10089.6973267030 LBFGS step = 0.001192595 Function value and RMS = -10089.6973267030 0.0019266846 after 847 LBFGS steps Proposed step size: 0.0045588062 New energy: -10089.6973440517 LBFGS step = 0.004558806 Function value and RMS = -10089.6973440517 0.0031678874 after 848 LBFGS steps Proposed step size: 0.0029291614 New energy: -10089.6973531209 LBFGS step = 0.002929161 Function value and RMS = -10089.6973531209 0.0028179647 after 849 LBFGS steps Proposed step size: 0.0001095134 New energy: -10089.6973606749 LBFGS step = 0.000109513 Function value and RMS = -10089.6973606749 0.0016986451 after 850 LBFGS steps Proposed step size: 0.0017977945 New energy: -10089.6973738642 LBFGS step = 0.001797795 Function value and RMS = -10089.6973738642 0.0014292768 after 851 LBFGS steps Proposed step size: 0.0025210530 New energy: -10089.6973829931 LBFGS step = 0.002521053 Function value and RMS = -10089.6973829931 0.0017327175 after 852 LBFGS steps Proposed step size: 0.0048767158 New energy: -10089.6973954486 LBFGS step = 0.004876716 Function value and RMS = -10089.6973954486 0.0037430473 after 853 LBFGS steps Proposed step size: 0.0041550914 New energy: -10089.6974113099 LBFGS step = 0.004155091 Function value and RMS = -10089.6974113099 0.0015400744 after 854 LBFGS steps Proposed step size: 0.0010609796 New energy: -10089.6974199060 LBFGS step = 0.001060980 Function value and RMS = -10089.6974199060 0.0013017964 after 855 LBFGS steps Proposed step size: 0.0017188110 New energy: -10089.6974314898 LBFGS step = 0.001718811 Function value and RMS = -10089.6974314898 0.0019593871 after 856 LBFGS steps Proposed step size: 0.0033445453 New energy: -10089.6974370051 LBFGS step = 0.003344545 Function value and RMS = -10089.6974370051 0.0036784184 after 857 LBFGS steps Proposed step size: 0.0002328007 New energy: -10089.6974483533 LBFGS step = 0.000232801 Function value and RMS = -10089.6974483533 0.0016779661 after 858 LBFGS steps Proposed step size: 0.0014425037 New energy: -10089.6974579077 LBFGS step = 0.001442504 Function value and RMS = -10089.6974579077 0.0013784147 after 859 LBFGS steps Proposed step size: 0.0020783367 New energy: -10089.6974653956 LBFGS step = 0.002078337 Function value and RMS = -10089.6974653956 0.0016740636 after 860 LBFGS steps Proposed step size: 0.0039600130 New energy: -10089.6974826418 LBFGS step = 0.003960013 Function value and RMS = -10089.6974826418 0.0020720012 after 861 LBFGS steps Proposed step size: 0.0099928844 New energy: -10089.6974580456 LBFGS step = 0.009992884 Function value and RMS = -10089.6974580456 0.0087986315 after 862 LBFGS steps Proposed step size: 0.0025134435 New energy: -10089.6975088986 LBFGS step = 0.002513444 Function value and RMS = -10089.6975088986 0.0016333505 after 863 LBFGS steps Proposed step size: 0.0001324422 New energy: -10089.6975148479 LBFGS step = 0.000132442 Function value and RMS = -10089.6975148479 0.0013143918 after 864 LBFGS steps Proposed step size: 0.0021616755 New energy: -10089.6975298924 LBFGS step = 0.002161675 Function value and RMS = -10089.6975298924 0.0017297382 after 865 LBFGS steps Proposed step size: 0.0038533803 New energy: -10089.6975417016 LBFGS step = 0.003853380 Function value and RMS = -10089.6975417016 0.0034760657 after 866 LBFGS steps Proposed step size: 0.0036109797 New energy: -10089.6975572491 LBFGS step = 0.003610980 Function value and RMS = -10089.6975572491 0.0018544722 after 867 LBFGS steps Proposed step size: 0.0030245465 New energy: -10089.6975693228 LBFGS step = 0.003024546 Function value and RMS = -10089.6975693228 0.0014494730 after 868 LBFGS steps Proposed step size: 0.0031389278 New energy: -10089.6975817820 LBFGS step = 0.003138928 Function value and RMS = -10089.6975817820 0.0021141285 after 869 LBFGS steps Proposed step size: 0.0039004508 New energy: -10089.6975932019 LBFGS step = 0.003900451 Function value and RMS = -10089.6975932019 0.0026660717 after 870 LBFGS steps Proposed step size: 0.0015280414 New energy: -10089.6976052262 LBFGS step = 0.001528041 Function value and RMS = -10089.6976052262 0.0017377085 after 871 LBFGS steps Proposed step size: 0.0017283903 New energy: -10089.6976183085 LBFGS step = 0.001728390 Function value and RMS = -10089.6976183085 0.0016082733 after 872 LBFGS steps Proposed step size: 0.0017813273 New energy: -10089.6976267844 LBFGS step = 0.001781327 Function value and RMS = -10089.6976267844 0.0023160996 after 873 LBFGS steps Proposed step size: 0.0020416860 New energy: -10089.6976368092 LBFGS step = 0.002041686 Function value and RMS = -10089.6976368092 0.0017225507 after 874 LBFGS steps Proposed step size: 0.0033636132 New energy: -10089.6976480745 LBFGS step = 0.003363613 Function value and RMS = -10089.6976480745 0.0018876185 after 875 LBFGS steps Proposed step size: 0.0025238020 New energy: -10089.6976561816 LBFGS step = 0.002523802 Function value and RMS = -10089.6976561816 0.0019919727 after 876 LBFGS steps Proposed step size: 0.0010041761 New energy: -10089.6976636043 LBFGS step = 0.001004176 Function value and RMS = -10089.6976636043 0.0016339206 after 877 LBFGS steps Proposed step size: 0.0028383810 New energy: -10089.6976783136 LBFGS step = 0.002838381 Function value and RMS = -10089.6976783136 0.0018267119 after 878 LBFGS steps Proposed step size: 0.0026584462 New energy: -10089.6976858480 LBFGS step = 0.002658446 Function value and RMS = -10089.6976858480 0.0028166557 after 879 LBFGS steps Proposed step size: 0.0009177347 New energy: -10089.6976937968 LBFGS step = 0.000917735 Function value and RMS = -10089.6976937968 0.0017525014 after 880 LBFGS steps Proposed step size: 0.0026901570 New energy: -10089.6977060400 LBFGS step = 0.002690157 Function value and RMS = -10089.6977060400 0.0015680168 after 881 LBFGS steps Proposed step size: 0.0022866440 New energy: -10089.6977143865 LBFGS step = 0.002286644 Function value and RMS = -10089.6977143865 0.0018436845 after 882 LBFGS steps Proposed step size: 0.0065827723 New energy: -10089.6977227805 LBFGS step = 0.006582772 Function value and RMS = -10089.6977227805 0.0047180331 after 883 LBFGS steps Proposed step size: 0.0014972617 New energy: -10089.6977401534 LBFGS step = 0.001497262 Function value and RMS = -10089.6977401534 0.0016423436 after 884 LBFGS steps Proposed step size: 0.0001887654 New energy: -10089.6977469949 LBFGS step = 0.000188765 Function value and RMS = -10089.6977469949 0.0013765837 after 885 LBFGS steps Proposed step size: 0.0015441430 New energy: -10089.6977578076 LBFGS step = 0.001544143 Function value and RMS = -10089.6977578076 0.0017781694 after 886 LBFGS steps Proposed step size: 0.0031382629 New energy: -10089.6977700209 LBFGS step = 0.003138263 Function value and RMS = -10089.6977700209 0.0026819048 after 887 LBFGS steps Proposed step size: 0.0052220306 New energy: -10089.6977843568 LBFGS step = 0.005222031 Function value and RMS = -10089.6977843568 0.0019675726 after 888 LBFGS steps Proposed step size: 0.0021568042 New energy: -10089.6977948677 LBFGS step = 0.002156804 Function value and RMS = -10089.6977948677 0.0014253495 after 889 LBFGS steps Proposed step size: 0.0030773821 New energy: -10089.6978070680 LBFGS step = 0.003077382 Function value and RMS = -10089.6978070680 0.0019353739 after 890 LBFGS steps Proposed step size: 0.0024960492 New energy: -10089.6978159230 LBFGS step = 0.002496049 Function value and RMS = -10089.6978159230 0.0026149196 after 891 LBFGS steps Proposed step size: 0.0017257835 New energy: -10089.6978268474 LBFGS step = 0.001725784 Function value and RMS = -10089.6978268474 0.0019497598 after 892 LBFGS steps Proposed step size: 0.0040835372 New energy: -10089.6978430906 LBFGS step = 0.004083537 Function value and RMS = -10089.6978430906 0.0025040926 after 893 LBFGS steps Proposed step size: 0.0018417436 New energy: -10089.6978525110 LBFGS step = 0.001841744 Function value and RMS = -10089.6978525110 0.0022729272 after 894 LBFGS steps Proposed step size: 0.0009707865 New energy: -10089.6978607932 LBFGS step = 0.000970786 Function value and RMS = -10089.6978607932 0.0019634060 after 895 LBFGS steps Proposed step size: 0.0052763154 New energy: -10089.6978780469 LBFGS step = 0.005276315 Function value and RMS = -10089.6978780469 0.0033410907 after 896 LBFGS steps Proposed step size: 0.0026531913 New energy: -10089.6978865303 LBFGS step = 0.002653191 Function value and RMS = -10089.6978865303 0.0030593571 after 897 LBFGS steps Proposed step size: 0.0006278966 New energy: -10089.6978933699 LBFGS step = 0.000627897 Function value and RMS = -10089.6978933699 0.0015555216 after 898 LBFGS steps Proposed step size: 0.0004434011 New energy: -10089.6979007619 LBFGS step = 0.000443401 Function value and RMS = -10089.6979007619 0.0010951485 after 899 LBFGS steps Proposed step size: 0.0018102311 New energy: -10089.6979104523 LBFGS step = 0.001810231 Function value and RMS = -10089.6979104523 0.0016870029 after 900 LBFGS steps Proposed step size: 0.0027797109 New energy: -10089.6979223555 LBFGS step = 0.002779711 Function value and RMS = -10089.6979223555 0.0018656493 after 901 LBFGS steps Proposed step size: 0.0073750652 New energy: -10089.6978929602 LBFGS step = 0.007375065 Function value and RMS = -10089.6978929602 0.0090033017 after 902 LBFGS steps Proposed step size: 0.0019736613 New energy: -10089.6979401940 LBFGS step = 0.001973661 Function value and RMS = -10089.6979401940 0.0015009252 after 903 LBFGS steps Proposed step size: 0.0001966366 New energy: -10089.6979447585 LBFGS step = 0.000196637 Function value and RMS = -10089.6979447585 0.0011288856 after 904 LBFGS steps Proposed step size: 0.0017932869 New energy: -10089.6979564819 LBFGS step = 0.001793287 Function value and RMS = -10089.6979564819 0.0015679033 after 905 LBFGS steps Proposed step size: 0.0021866291 New energy: -10089.6979676262 LBFGS step = 0.002186629 Function value and RMS = -10089.6979676262 0.0017828861 after 906 LBFGS steps Proposed step size: 0.0073892713 New energy: -10089.6979565853 LBFGS step = 0.007389271 Function value and RMS = -10089.6979565853 0.0071186507 after 907 LBFGS steps Proposed step size: 0.0013058838 New energy: -10089.6979907881 LBFGS step = 0.001305884 Function value and RMS = -10089.6979907881 0.0014686947 after 908 LBFGS steps Proposed step size: 0.0001188401 New energy: -10089.6979956580 LBFGS step = 0.000118840 Function value and RMS = -10089.6979956580 0.0012152148 after 909 LBFGS steps Proposed step size: 0.0018964188 New energy: -10089.6980080856 LBFGS step = 0.001896419 Function value and RMS = -10089.6980080856 0.0016728863 after 910 LBFGS steps Proposed step size: 0.0032375319 New energy: -10089.6980178272 LBFGS step = 0.003237532 Function value and RMS = -10089.6980178272 0.0035367205 after 911 LBFGS steps Proposed step size: 0.0026443724 New energy: -10089.6980310874 LBFGS step = 0.002644372 Function value and RMS = -10089.6980310874 0.0018232477 after 912 LBFGS steps Proposed step size: 0.0027101606 New energy: -10089.6980415378 LBFGS step = 0.002710161 Function value and RMS = -10089.6980415378 0.0013808916 after 913 LBFGS steps Proposed step size: 0.0024791684 New energy: -10089.6980507020 LBFGS step = 0.002479168 Function value and RMS = -10089.6980507020 0.0017544981 after 914 LBFGS steps Proposed step size: 0.0043682092 New energy: -10089.6980606439 LBFGS step = 0.004368209 Function value and RMS = -10089.6980606439 0.0032791758 after 915 LBFGS steps Proposed step size: 0.0019314007 New energy: -10089.6980737774 LBFGS step = 0.001931401 Function value and RMS = -10089.6980737774 0.0018572875 after 916 LBFGS steps Proposed step size: 0.0014421159 New energy: -10089.6980858743 LBFGS step = 0.001442116 Function value and RMS = -10089.6980858743 0.0016146477 after 917 LBFGS steps Proposed step size: 0.0020551457 New energy: -10089.6980976341 LBFGS step = 0.002055146 Function value and RMS = -10089.6980976341 0.0019010725 after 918 LBFGS steps Proposed step size: 0.0043273380 New energy: -10089.6981057404 LBFGS step = 0.004327338 Function value and RMS = -10089.6981057404 0.0040187101 after 919 LBFGS steps Proposed step size: 0.0015567583 New energy: -10089.6981194420 LBFGS step = 0.001556758 Function value and RMS = -10089.6981194420 0.0017213736 after 920 LBFGS steps Proposed step size: 0.0014714292 New energy: -10089.6981273135 LBFGS step = 0.001471429 Function value and RMS = -10089.6981273135 0.0013659466 after 921 LBFGS steps Proposed step size: 0.0022488981 New energy: -10089.6981352502 LBFGS step = 0.002248898 Function value and RMS = -10089.6981352502 0.0016347308 after 922 LBFGS steps Proposed step size: 0.0033035661 New energy: -10089.6981470631 LBFGS step = 0.003303566 Function value and RMS = -10089.6981470631 0.0019642503 after 923 LBFGS steps Proposed step size: 0.0066846204 New energy: -10089.6981525160 LBFGS step = 0.006684620 Function value and RMS = -10089.6981525160 0.0039947271 after 924 LBFGS steps Proposed step size: 0.0006364805 New energy: -10089.6981673939 LBFGS step = 0.000636480 Function value and RMS = -10089.6981673939 0.0013706204 after 925 LBFGS steps Proposed step size: 0.0002533762 New energy: -10089.6981730787 LBFGS step = 0.000253376 Function value and RMS = -10089.6981730787 0.0013179428 after 926 LBFGS steps Proposed step size: 0.0012341255 New energy: -10089.6981816748 LBFGS step = 0.001234126 Function value and RMS = -10089.6981816748 0.0016858165 after 927 LBFGS steps Proposed step size: 0.0036159098 New energy: -10089.6981896842 LBFGS step = 0.003615910 Function value and RMS = -10089.6981896842 0.0038611494 after 928 LBFGS steps Proposed step size: 0.0024455998 New energy: -10089.6982028382 LBFGS step = 0.002445600 Function value and RMS = -10089.6982028382 0.0017969703 after 929 LBFGS steps Proposed step size: 0.0028592402 New energy: -10089.6982123172 LBFGS step = 0.002859240 Function value and RMS = -10089.6982123172 0.0013933090 after 930 LBFGS steps Proposed step size: 0.0029895928 New energy: -10089.6982210120 LBFGS step = 0.002989593 Function value and RMS = -10089.6982210120 0.0017176200 after 931 LBFGS steps Proposed step size: 0.0037966312 New energy: -10089.6982327895 LBFGS step = 0.003796631 Function value and RMS = -10089.6982327895 0.0026962527 after 932 LBFGS steps Proposed step size: 0.0044393426 New energy: -10089.6982445996 LBFGS step = 0.004439343 Function value and RMS = -10089.6982445996 0.0019247354 after 933 LBFGS steps Proposed step size: 0.0003209557 New energy: -10089.6982526584 LBFGS step = 0.000320956 Function value and RMS = -10089.6982526584 0.0012286066 after 934 LBFGS steps Proposed step size: 0.0003253418 New energy: -10089.6982622314 LBFGS step = 0.000325342 Function value and RMS = -10089.6982622314 0.0015402530 after 935 LBFGS steps Proposed step size: 0.0020670950 New energy: -10089.6982685085 LBFGS step = 0.002067095 Function value and RMS = -10089.6982685085 0.0025668434 after 936 LBFGS steps Proposed step size: 0.0020082304 New energy: -10089.6982769696 LBFGS step = 0.002008230 Function value and RMS = -10089.6982769696 0.0017090263 after 937 LBFGS steps Proposed step size: 0.0045527958 New energy: -10089.6982888412 LBFGS step = 0.004552796 Function value and RMS = -10089.6982888412 0.0014011249 after 938 LBFGS steps Proposed step size: 0.0028428097 New energy: -10089.6982955560 LBFGS step = 0.002842810 Function value and RMS = -10089.6982955560 0.0020907755 after 939 LBFGS steps Proposed step size: 0.0023642615 New energy: -10089.6983043281 LBFGS step = 0.002364262 Function value and RMS = -10089.6983043281 0.0018143023 after 940 LBFGS steps Proposed step size: 0.0029945348 New energy: -10089.6983182570 LBFGS step = 0.002994535 Function value and RMS = -10089.6983182570 0.0018021592 after 941 LBFGS steps Proposed step size: 0.0030999087 New energy: -10089.6983202919 LBFGS step = 0.003099909 Function value and RMS = -10089.6983202919 0.0039412056 after 942 LBFGS steps Proposed step size: 0.0010924485 New energy: -10089.6983321188 LBFGS step = 0.001092449 Function value and RMS = -10089.6983321188 0.0014300852 after 943 LBFGS steps Proposed step size: 0.0001091290 New energy: -10089.6983369114 LBFGS step = 0.000109129 Function value and RMS = -10089.6983369114 0.0012306642 after 944 LBFGS steps Proposed step size: 0.0019215492 New energy: -10089.6983461874 LBFGS step = 0.001921549 Function value and RMS = -10089.6983461874 0.0016065344 after 945 LBFGS steps Proposed step size: 0.0035699450 New energy: -10089.6983575458 LBFGS step = 0.003569945 Function value and RMS = -10089.6983575458 0.0021417595 after 946 LBFGS steps Proposed step size: 0.0076725071 New energy: -10089.6983683147 LBFGS step = 0.007672507 Function value and RMS = -10089.6983683147 0.0029671490 after 947 LBFGS steps Proposed step size: 0.0012235782 New energy: -10089.6983805662 LBFGS step = 0.001223578 Function value and RMS = -10089.6983805662 0.0014944032 after 948 LBFGS steps Proposed step size: 0.0011909034 New energy: -10089.6983898515 LBFGS step = 0.001190903 Function value and RMS = -10089.6983898515 0.0016725499 after 949 LBFGS steps Proposed step size: 0.0017782836 New energy: -10089.6983991396 LBFGS step = 0.001778284 Function value and RMS = -10089.6983991396 0.0018626572 after 950 LBFGS steps Proposed step size: 0.0050906491 New energy: -10089.6984011820 LBFGS step = 0.005090649 Function value and RMS = -10089.6984011820 0.0052535481 after 951 LBFGS steps Proposed step size: 0.0005488613 New energy: -10089.6984198736 LBFGS step = 0.000548861 Function value and RMS = -10089.6984198736 0.0015324919 after 952 LBFGS steps Proposed step size: 0.0006823452 New energy: -10089.6984252688 LBFGS step = 0.000682345 Function value and RMS = -10089.6984252688 0.0011558962 after 953 LBFGS steps Proposed step size: 0.0021375372 New energy: -10089.6984329196 LBFGS step = 0.002137537 Function value and RMS = -10089.6984329196 0.0015372322 after 954 LBFGS steps Proposed step size: 0.0031426566 New energy: -10089.6984433439 LBFGS step = 0.003142657 Function value and RMS = -10089.6984433439 0.0020388153 after 955 LBFGS steps Proposed step size: 0.0063897250 New energy: -10089.6984528974 LBFGS step = 0.006389725 Function value and RMS = -10089.6984528974 0.0029143771 after 956 LBFGS steps Proposed step size: 0.0004089200 New energy: -10089.6984637696 LBFGS step = 0.000408920 Function value and RMS = -10089.6984637696 0.0013397308 after 957 LBFGS steps Proposed step size: 0.0002085447 New energy: -10089.6984705403 LBFGS step = 0.000208545 Function value and RMS = -10089.6984705403 0.0015026867 after 958 LBFGS steps Proposed step size: 0.0012015610 New energy: -10089.6984790713 LBFGS step = 0.001201561 Function value and RMS = -10089.6984790713 0.0018415523 after 959 LBFGS steps Proposed step size: 0.0045618024 New energy: -10089.6984849479 LBFGS step = 0.004561802 Function value and RMS = -10089.6984849479 0.0046220829 after 960 LBFGS steps Proposed step size: 0.0013819635 New energy: -10089.6985005904 LBFGS step = 0.001381963 Function value and RMS = -10089.6985005904 0.0016317809 after 961 LBFGS steps Proposed step size: 0.0015270881 New energy: -10089.6985069271 LBFGS step = 0.001527088 Function value and RMS = -10089.6985069271 0.0012420045 after 962 LBFGS steps Proposed step size: 0.0024716048 New energy: -10089.6985140648 LBFGS step = 0.002471605 Function value and RMS = -10089.6985140648 0.0015361667 after 963 LBFGS steps Proposed step size: 0.0032406480 New energy: -10089.6985251503 LBFGS step = 0.003240648 Function value and RMS = -10089.6985251503 0.0018394122 after 964 LBFGS steps Proposed step size: 0.0070689301 New energy: -10089.6985217258 LBFGS step = 0.007068930 Function value and RMS = -10089.6985217258 0.0055043249 after 965 LBFGS steps Proposed step size: 0.0017073290 New energy: -10089.6985427849 LBFGS step = 0.001707329 Function value and RMS = -10089.6985427849 0.0013243218 after 966 LBFGS steps Proposed step size: 0.0005388950 New energy: -10089.6985466555 LBFGS step = 0.000538895 Function value and RMS = -10089.6985466555 0.0010834695 after 967 LBFGS steps Proposed step size: 0.0005313300 New energy: -10089.6985540576 LBFGS step = 0.000531330 Function value and RMS = -10089.6985540576 0.0014454074 after 968 LBFGS steps Proposed step size: 0.0022257055 New energy: -10089.6985639427 LBFGS step = 0.002225706 Function value and RMS = -10089.6985639427 0.0020031555 after 969 LBFGS steps Proposed step size: 0.0055708039 New energy: -10089.6985719837 LBFGS step = 0.005570804 Function value and RMS = -10089.6985719837 0.0029479569 after 970 LBFGS steps Proposed step size: 0.0014206794 New energy: -10089.6985821836 LBFGS step = 0.001420679 Function value and RMS = -10089.6985821836 0.0013225091 after 971 LBFGS steps Proposed step size: 0.0016771146 New energy: -10089.6985885026 LBFGS step = 0.001677115 Function value and RMS = -10089.6985885026 0.0013597142 after 972 LBFGS steps Proposed step size: 0.0019483888 New energy: -10089.6985949995 LBFGS step = 0.001948389 Function value and RMS = -10089.6985949995 0.0016513060 after 973 LBFGS steps Proposed step size: 0.0040380294 New energy: -10089.6986028785 LBFGS step = 0.004038029 Function value and RMS = -10089.6986028785 0.0034324549 after 974 LBFGS steps Proposed step size: 0.0016536164 New energy: -10089.6986138830 LBFGS step = 0.001653616 Function value and RMS = -10089.6986138830 0.0014887740 after 975 LBFGS steps Proposed step size: 0.0005172527 New energy: -10089.6986202644 LBFGS step = 0.000517253 Function value and RMS = -10089.6986202644 0.0012481203 after 976 LBFGS steps Proposed step size: 0.0011205817 New energy: -10089.6986274505 LBFGS step = 0.001120582 Function value and RMS = -10089.6986274505 0.0015679671 after 977 LBFGS steps Proposed step size: 0.0028881575 New energy: -10089.6986357309 LBFGS step = 0.002888157 Function value and RMS = -10089.6986357309 0.0024557032 after 978 LBFGS steps Proposed step size: 0.0030545338 New energy: -10089.6986452956 LBFGS step = 0.003054534 Function value and RMS = -10089.6986452956 0.0015575289 after 979 LBFGS steps Proposed step size: 0.0019029628 New energy: -10089.6986526251 LBFGS step = 0.001902963 Function value and RMS = -10089.6986526251 0.0012425455 after 980 LBFGS steps Proposed step size: 0.0034076099 New energy: -10089.6986622056 LBFGS step = 0.003407610 Function value and RMS = -10089.6986622056 0.0020828991 after 981 LBFGS steps Proposed step size: 0.0024122279 New energy: -10089.6986706024 LBFGS step = 0.002412228 Function value and RMS = -10089.6986706024 0.0022962460 after 982 LBFGS steps Proposed step size: 0.0017376632 New energy: -10089.6986803748 LBFGS step = 0.001737663 Function value and RMS = -10089.6986803748 0.0018712221 after 983 LBFGS steps Proposed step size: 0.0048716181 New energy: -10089.6986931143 LBFGS step = 0.004871618 Function value and RMS = -10089.6986931143 0.0032531381 after 984 LBFGS steps Proposed step size: 0.0015380918 New energy: -10089.6987042231 LBFGS step = 0.001538092 Function value and RMS = -10089.6987042231 0.0020191159 after 985 LBFGS steps Proposed step size: 0.0002236548 New energy: -10089.6987103540 LBFGS step = 0.000223655 Function value and RMS = -10089.6987103540 0.0017216234 after 986 LBFGS steps Proposed step size: 0.0047757196 New energy: -10089.6987290317 LBFGS step = 0.004775720 Function value and RMS = -10089.6987290317 0.0028252144 after 987 LBFGS steps Proposed step size: 0.0045493158 New energy: -10089.6987350211 LBFGS step = 0.004549316 Function value and RMS = -10089.6987350211 0.0036042987 after 988 LBFGS steps Proposed step size: 0.0002830918 New energy: -10089.6987440027 LBFGS step = 0.000283092 Function value and RMS = -10089.6987440027 0.0016423885 after 989 LBFGS steps Proposed step size: 0.0012803917 New energy: -10089.6987509662 LBFGS step = 0.001280392 Function value and RMS = -10089.6987509662 0.0011480461 after 990 LBFGS steps Proposed step size: 0.0029271200 New energy: -10089.6987611493 LBFGS step = 0.002927120 Function value and RMS = -10089.6987611493 0.0017048668 after 991 LBFGS steps Proposed step size: 0.0033138815 New energy: -10089.6987729985 LBFGS step = 0.003313882 Function value and RMS = -10089.6987729985 0.0018816450 after 992 LBFGS steps Proposed step size: 0.0091206606 New energy: -10089.6987523837 LBFGS step = 0.009120661 Function value and RMS = -10089.6987523837 0.0084432296 after 993 LBFGS steps Proposed step size: 0.0024444864 New energy: -10089.6987939375 LBFGS step = 0.002444486 Function value and RMS = -10089.6987939375 0.0016061604 after 994 LBFGS steps Proposed step size: 0.0001500885 New energy: -10089.6987992711 LBFGS step = 0.000150088 Function value and RMS = -10089.6987992711 0.0011225162 after 995 LBFGS steps Proposed step size: 0.0016841738 New energy: -10089.6988101117 LBFGS step = 0.001684174 Function value and RMS = -10089.6988101117 0.0014769381 after 996 LBFGS steps Proposed step size: 0.0025220293 New energy: -10089.6988205584 LBFGS step = 0.002522029 Function value and RMS = -10089.6988205584 0.0016296116 after 997 LBFGS steps Proposed step size: 0.0101206632 New energy: -10089.6988046216 LBFGS step = 0.010120663 Function value and RMS = -10089.6988046216 0.0075416480 after 998 LBFGS steps Proposed step size: 0.0021953343 New energy: -10089.6988430452 LBFGS step = 0.002195334 Function value and RMS = -10089.6988430452 0.0013240272 after 999 LBFGS steps Proposed step size: 0.0001437732 New energy: -10089.6988471169 LBFGS step = 0.000143773 Function value and RMS = -10089.6988471169 0.0011283782 after 1000 LBFGS steps Proposed step size: 0.0022907368 New energy: -10089.6988581195 LBFGS step = 0.002290737 Function value and RMS = -10089.6988581195 0.0015198763 after 1001 LBFGS steps Proposed step size: 0.0040794565 New energy: -10089.6988591813 LBFGS step = 0.004079456 Function value and RMS = -10089.6988591813 0.0048201217 after 1002 LBFGS steps Proposed step size: 0.0005854463 New energy: -10089.6988743069 LBFGS step = 0.000585446 Function value and RMS = -10089.6988743069 0.0016718663 after 1003 LBFGS steps Proposed step size: 0.0013274301 New energy: -10089.6988811018 LBFGS step = 0.001327430 Function value and RMS = -10089.6988811018 0.0012095655 after 1004 LBFGS steps Proposed step size: 0.0027994808 New energy: -10089.6988899894 LBFGS step = 0.002799481 Function value and RMS = -10089.6988899894 0.0016229184 after 1005 LBFGS steps Proposed step size: 0.0037901870 New energy: -10089.6989034889 LBFGS step = 0.003790187 Function value and RMS = -10089.6989034889 0.0018317021 after 1006 LBFGS steps Proposed step size: 0.0089049667 New energy: -10089.6988877077 LBFGS step = 0.008904967 Function value and RMS = -10089.6988877077 0.0081495261 after 1007 LBFGS steps Proposed step size: 0.0007976057 New energy: -10089.6989276689 LBFGS step = 0.000797606 Function value and RMS = -10089.6989276689 0.0016147316 after 1008 LBFGS steps Proposed step size: 0.0001389299 New energy: -10089.6989328247 LBFGS step = 0.000138930 Function value and RMS = -10089.6989328247 0.0011660215 after 1009 LBFGS steps Proposed step size: 0.0018608686 New energy: -10089.6989441393 LBFGS step = 0.001860869 Function value and RMS = -10089.6989441393 0.0014788205 after 1010 LBFGS steps Proposed step size: 0.0032225433 New energy: -10089.6989559717 LBFGS step = 0.003222543 Function value and RMS = -10089.6989559717 0.0020018722 after 1011 LBFGS steps Proposed step size: 0.0078713941 New energy: -10089.6989634410 LBFGS step = 0.007871394 Function value and RMS = -10089.6989634410 0.0038390207 after 1012 LBFGS steps Proposed step size: 0.0001970613 New energy: -10089.6989785181 LBFGS step = 0.000197061 Function value and RMS = -10089.6989785181 0.0013724894 after 1013 LBFGS steps Proposed step size: 0.0006498468 New energy: -10089.6989849368 LBFGS step = 0.000649847 Function value and RMS = -10089.6989849368 0.0014355387 after 1014 LBFGS steps Proposed step size: 0.0022396548 New energy: -10089.6989955669 LBFGS step = 0.002239655 Function value and RMS = -10089.6989955669 0.0018394362 after 1015 LBFGS steps Proposed step size: 0.0055152265 New energy: -10089.6990021551 LBFGS step = 0.005515227 Function value and RMS = -10089.6990021551 0.0047931154 after 1016 LBFGS steps Proposed step size: 0.0022244031 New energy: -10089.6990191806 LBFGS step = 0.002224403 Function value and RMS = -10089.6990191806 0.0018082381 after 1017 LBFGS steps Proposed step size: 0.0018303474 New energy: -10089.6990274545 LBFGS step = 0.001830347 Function value and RMS = -10089.6990274545 0.0013072916 after 1018 LBFGS steps Proposed step size: 0.0028250678 New energy: -10089.6990358122 LBFGS step = 0.002825068 Function value and RMS = -10089.6990358122 0.0015955991 after 1019 LBFGS steps Proposed step size: 0.0039206205 New energy: -10089.6990479846 LBFGS step = 0.003920620 Function value and RMS = -10089.6990479846 0.0018306826 after 1020 LBFGS steps Proposed step size: 0.0092726397 New energy: -10089.6990420585 LBFGS step = 0.009272640 Function value and RMS = -10089.6990420585 0.0063731052 after 1021 LBFGS steps Proposed step size: 0.0016614959 New energy: -10089.6990702134 LBFGS step = 0.001661496 Function value and RMS = -10089.6990702134 0.0014683309 after 1022 LBFGS steps Proposed step size: 0.0002498016 New energy: -10089.6990753980 LBFGS step = 0.000249802 Function value and RMS = -10089.6990753980 0.0012313449 after 1023 LBFGS steps Proposed step size: 0.0015960789 New energy: -10089.6990863169 LBFGS step = 0.001596079 Function value and RMS = -10089.6990863169 0.0015785912 after 1024 LBFGS steps Proposed step size: 0.0036355630 New energy: -10089.6990986047 LBFGS step = 0.003635563 Function value and RMS = -10089.6990986047 0.0022773569 after 1025 LBFGS steps Proposed step size: 0.0072889765 New energy: -10089.6991091054 LBFGS step = 0.007288976 Function value and RMS = -10089.6991091054 0.0025720479 after 1026 LBFGS steps Proposed step size: 0.0009753606 New energy: -10089.6991192596 LBFGS step = 0.000975361 Function value and RMS = -10089.6991192596 0.0013161765 after 1027 LBFGS steps Proposed step size: 0.0015037135 New energy: -10089.6991274534 LBFGS step = 0.001503713 Function value and RMS = -10089.6991274534 0.0015919134 after 1028 LBFGS steps Proposed step size: 0.0024143294 New energy: -10089.6991365701 LBFGS step = 0.002414329 Function value and RMS = -10089.6991365701 0.0019484431 after 1029 LBFGS steps Proposed step size: 0.0059422750 New energy: -10089.6991428016 LBFGS step = 0.005942275 Function value and RMS = -10089.6991428016 0.0041711598 after 1030 LBFGS steps Proposed step size: 0.0006443061 New energy: -10089.6991571784 LBFGS step = 0.000644306 Function value and RMS = -10089.6991571784 0.0013877419 after 1031 LBFGS steps Proposed step size: 0.0005374749 New energy: -10089.6991624804 LBFGS step = 0.000537475 Function value and RMS = -10089.6991624804 0.0012556885 after 1032 LBFGS steps Proposed step size: 0.0017944680 New energy: -10089.6991703147 LBFGS step = 0.001794468 Function value and RMS = -10089.6991703147 0.0016763417 after 1033 LBFGS steps Proposed step size: 0.0041077726 New energy: -10089.6991817085 LBFGS step = 0.004107773 Function value and RMS = -10089.6991817085 0.0027157141 after 1034 LBFGS steps Proposed step size: 0.0051122422 New energy: -10089.6991936937 LBFGS step = 0.005112242 Function value and RMS = -10089.6991936937 0.0019189165 after 1035 LBFGS steps Proposed step size: 0.0019048363 New energy: -10089.6992026987 LBFGS step = 0.001904836 Function value and RMS = -10089.6992026987 0.0013233935 after 1036 LBFGS steps Proposed step size: 0.0027858361 New energy: -10089.6992126014 LBFGS step = 0.002785836 Function value and RMS = -10089.6992126014 0.0020323007 after 1037 LBFGS steps Proposed step size: 0.0017324517 New energy: -10089.6992200268 LBFGS step = 0.001732452 Function value and RMS = -10089.6992200268 0.0021030092 after 1038 LBFGS steps Proposed step size: 0.0020313194 New energy: -10089.6992294574 LBFGS step = 0.002031319 Function value and RMS = -10089.6992294574 0.0018685963 after 1039 LBFGS steps Proposed step size: 0.0056552171 New energy: -10089.6992420005 LBFGS step = 0.005655217 Function value and RMS = -10089.6992420005 0.0032743759 after 1040 LBFGS steps Proposed step size: 0.0027773612 New energy: -10089.6992521491 LBFGS step = 0.002777361 Function value and RMS = -10089.6992521491 0.0018704427 after 1041 LBFGS steps Proposed step size: 0.0002407907 New energy: -10089.6992571177 LBFGS step = 0.000240791 Function value and RMS = -10089.6992571177 0.0013746386 after 1042 LBFGS steps Proposed step size: 0.0017606330 New energy: -10089.6992691951 LBFGS step = 0.001760633 Function value and RMS = -10089.6992691951 0.0014215611 after 1043 LBFGS steps Proposed step size: 0.0037482175 New energy: -10089.6992745316 LBFGS step = 0.003748217 Function value and RMS = -10089.6992745316 0.0030448253 after 1044 LBFGS steps Proposed step size: 0.0013465481 New energy: -10089.6992820930 LBFGS step = 0.001346548 Function value and RMS = -10089.6992820930 0.0017108151 after 1045 LBFGS steps Proposed step size: 0.0033062524 New energy: -10089.6992917703 LBFGS step = 0.003306252 Function value and RMS = -10089.6992917703 0.0013160257 after 1046 LBFGS steps Proposed step size: 0.0023023212 New energy: -10089.6992983166 LBFGS step = 0.002302321 Function value and RMS = -10089.6992983166 0.0014901496 after 1047 LBFGS steps Proposed step size: 0.0037424304 New energy: -10089.6993105598 LBFGS step = 0.003742430 Function value and RMS = -10089.6993105598 0.0020517945 after 1048 LBFGS steps Proposed step size: 0.0063296645 New energy: -10089.6993140476 LBFGS step = 0.006329665 Function value and RMS = -10089.6993140476 0.0036591381 after 1049 LBFGS steps Proposed step size: 0.0019786162 New energy: -10089.6993266270 LBFGS step = 0.001978616 Function value and RMS = -10089.6993266270 0.0011558618 after 1050 LBFGS steps Proposed step size: 0.0004573282 New energy: -10089.6993309204 LBFGS step = 0.000457328 Function value and RMS = -10089.6993309204 0.0011502533 after 1051 LBFGS steps Proposed step size: 0.0011392442 New energy: -10089.6993384184 LBFGS step = 0.001139244 Function value and RMS = -10089.6993384184 0.0014641047 after 1052 LBFGS steps Proposed step size: 0.0035491184 New energy: -10089.6993422797 LBFGS step = 0.003549118 Function value and RMS = -10089.6993422797 0.0040245486 after 1053 LBFGS steps Proposed step size: 0.0022116844 New energy: -10089.6993537555 LBFGS step = 0.002211684 Function value and RMS = -10089.6993537555 0.0014841137 after 1054 LBFGS steps Proposed step size: 0.0021556617 New energy: -10089.6993592139 LBFGS step = 0.002155662 Function value and RMS = -10089.6993592139 0.0010716346 after 1055 LBFGS steps Proposed step size: 0.0028643724 New energy: -10089.6993652238 LBFGS step = 0.002864372 Function value and RMS = -10089.6993652238 0.0014022450 after 1056 LBFGS steps Proposed step size: 0.0031966545 New energy: -10089.6993748266 LBFGS step = 0.003196655 Function value and RMS = -10089.6993748266 0.0016200085 after 1057 LBFGS steps Proposed step size: 0.0072408501 New energy: -10089.6993641788 LBFGS step = 0.007240850 Function value and RMS = -10089.6993641788 0.0068327524 after 1058 LBFGS steps Proposed step size: 0.0018069129 New energy: -10089.6993917581 LBFGS step = 0.001806913 Function value and RMS = -10089.6993917581 0.0014061104 after 1059 LBFGS steps Proposed step size: 0.0006090244 New energy: -10089.6993956277 LBFGS step = 0.000609024 Function value and RMS = -10089.6993956277 0.0010039108 after 1060 LBFGS steps Proposed step size: 0.0006623070 New energy: -10089.6994032254 LBFGS step = 0.000662307 Function value and RMS = -10089.6994032254 0.0012921220 after 1061 LBFGS steps Proposed step size: 0.0024132143 New energy: -10089.6994114760 LBFGS step = 0.002413214 Function value and RMS = -10089.6994114760 0.0015396071 after 1062 LBFGS steps Proposed step size: 0.0075215174 New energy: -10089.6994079677 LBFGS step = 0.007521517 Function value and RMS = -10089.6994079677 0.0051073561 after 1063 LBFGS steps Proposed step size: 0.0002964834 New energy: -10089.6994266454 LBFGS step = 0.000296483 Function value and RMS = -10089.6994266454 0.0012186173 after 1064 LBFGS steps Proposed step size: 0.0007349285 New energy: -10089.6994301528 LBFGS step = 0.000734929 Function value and RMS = -10089.6994301528 0.0010350457 after 1065 LBFGS steps Proposed step size: 0.0027226714 New energy: -10089.6994383493 LBFGS step = 0.002722671 Function value and RMS = -10089.6994383493 0.0014598447 after 1066 LBFGS steps Proposed step size: 0.0032445641 New energy: -10089.6994470973 LBFGS step = 0.003244564 Function value and RMS = -10089.6994470973 0.0022039009 after 1067 LBFGS steps Proposed step size: 0.0045792392 New energy: -10089.6994561804 LBFGS step = 0.004579239 Function value and RMS = -10089.6994561804 0.0017815827 after 1068 LBFGS steps Proposed step size: 0.0005041392 New energy: -10089.6994631113 LBFGS step = 0.000504139 Function value and RMS = -10089.6994631113 0.0011126455 after 1069 LBFGS steps Proposed step size: 0.0007341959 New energy: -10089.6994710956 LBFGS step = 0.000734196 Function value and RMS = -10089.6994710956 0.0015161264 after 1070 LBFGS steps Proposed step size: 0.0018389571 New energy: -10089.6994761536 LBFGS step = 0.001838957 Function value and RMS = -10089.6994761536 0.0022062360 after 1071 LBFGS steps Proposed step size: 0.0020567679 New energy: -10089.6994832829 LBFGS step = 0.002056768 Function value and RMS = -10089.6994832829 0.0016049349 after 1072 LBFGS steps Proposed step size: 0.0047599677 New energy: -10089.6994942790 LBFGS step = 0.004759968 Function value and RMS = -10089.6994942790 0.0015229157 after 1073 LBFGS steps Proposed step size: 0.0034666917 New energy: -10089.6994998585 LBFGS step = 0.003466692 Function value and RMS = -10089.6994998585 0.0023453469 after 1074 LBFGS steps Proposed step size: 0.0007902625 New energy: -10089.6995056299 LBFGS step = 0.000790262 Function value and RMS = -10089.6995056299 0.0016478796 after 1075 LBFGS steps Proposed step size: 0.0018067536 New energy: -10089.6995159062 LBFGS step = 0.001806754 Function value and RMS = -10089.6995159062 0.0012177589 after 1076 LBFGS steps Proposed step size: 0.0013913916 New energy: -10089.6995213553 LBFGS step = 0.001391392 Function value and RMS = -10089.6995213553 0.0014112922 after 1077 LBFGS steps Proposed step size: 0.0040851946 New energy: -10089.6995297503 LBFGS step = 0.004085195 Function value and RMS = -10089.6995297503 0.0022421515 after 1078 LBFGS steps Proposed step size: 0.0016818055 New energy: -10089.6995376432 LBFGS step = 0.001681805 Function value and RMS = -10089.6995376432 0.0014481069 after 1079 LBFGS steps Proposed step size: 0.0013667810 New energy: -10089.6995436978 LBFGS step = 0.001366781 Function value and RMS = -10089.6995436978 0.0013176613 after 1080 LBFGS steps Proposed step size: 0.0022417589 New energy: -10089.6995504759 LBFGS step = 0.002241759 Function value and RMS = -10089.6995504759 0.0017207095 after 1081 LBFGS steps Proposed step size: 0.0028894851 New energy: -10089.6995567651 LBFGS step = 0.002889485 Function value and RMS = -10089.6995567651 0.0018671814 after 1082 LBFGS steps Proposed step size: 0.0009796487 New energy: -10089.6995623959 LBFGS step = 0.000979649 Function value and RMS = -10089.6995623959 0.0012639751 after 1083 LBFGS steps Proposed step size: 0.0021174536 New energy: -10089.6995702563 LBFGS step = 0.002117454 Function value and RMS = -10089.6995702563 0.0012906863 after 1084 LBFGS steps Proposed step size: 0.0015423379 New energy: -10089.6995748663 LBFGS step = 0.001542338 Function value and RMS = -10089.6995748663 0.0017622589 after 1085 LBFGS steps Proposed step size: 0.0016515955 New energy: -10089.6995812925 LBFGS step = 0.001651596 Function value and RMS = -10089.6995812925 0.0014394027 after 1086 LBFGS steps Proposed step size: 0.0037279778 New energy: -10089.6995878424 LBFGS step = 0.003727978 Function value and RMS = -10089.6995878424 0.0028184649 after 1087 LBFGS steps Proposed step size: 0.0009135667 New energy: -10089.6995949587 LBFGS step = 0.000913567 Function value and RMS = -10089.6995949587 0.0012529185 after 1088 LBFGS steps Proposed step size: 0.0001498361 New energy: -10089.6995978355 LBFGS step = 0.000149836 Function value and RMS = -10089.6995978355 0.0010744662 after 1089 LBFGS steps Proposed step size: 0.0013965714 New energy: -10089.6996066272 LBFGS step = 0.001396571 Function value and RMS = -10089.6996066272 0.0016906748 after 1090 LBFGS steps Proposed step size: 0.0032864008 New energy: -10089.6996094482 LBFGS step = 0.003286401 Function value and RMS = -10089.6996094482 0.0028014034 after 1091 LBFGS steps Proposed step size: 0.0002620132 New energy: -10089.6996155009 LBFGS step = 0.000262013 Function value and RMS = -10089.6996155009 0.0011712329 after 1092 LBFGS steps Proposed step size: 0.0011687989 New energy: -10089.6996191600 LBFGS step = 0.001168799 Function value and RMS = -10089.6996191600 0.0009331390 after 1093 LBFGS steps Proposed step size: 0.0018204933 New energy: -10089.6996237505 LBFGS step = 0.001820493 Function value and RMS = -10089.6996237505 0.0012183469 after 1094 LBFGS steps Proposed step size: 0.0026427669 New energy: -10089.6996315867 LBFGS step = 0.002642767 Function value and RMS = -10089.6996315867 0.0014917833 after 1095 LBFGS steps Proposed step size: 0.0055587267 New energy: -10089.6996248839 LBFGS step = 0.005558727 Function value and RMS = -10089.6996248839 0.0053431682 after 1096 LBFGS steps Proposed step size: 0.0013878144 New energy: -10089.6996436846 LBFGS step = 0.001387814 Function value and RMS = -10089.6996436846 0.0012058967 after 1097 LBFGS steps Proposed step size: 0.0002298429 New energy: -10089.6996469544 LBFGS step = 0.000229843 Function value and RMS = -10089.6996469544 0.0009428420 after 1098 LBFGS steps Proposed step size: 0.0009452110 New energy: -10089.6996540492 LBFGS step = 0.000945211 Function value and RMS = -10089.6996540492 0.0012756692 after 1099 LBFGS steps Proposed step size: 0.0022572644 New energy: -10089.6996619925 LBFGS step = 0.002257264 Function value and RMS = -10089.6996619925 0.0016715667 after 1100 LBFGS steps Proposed step size: 0.0063458508 New energy: -10089.6996641103 LBFGS step = 0.006345851 Function value and RMS = -10089.6996641103 0.0037394455 after 1101 LBFGS steps Proposed step size: 0.0002710730 New energy: -10089.6996762510 LBFGS step = 0.000271073 Function value and RMS = -10089.6996762510 0.0011141790 after 1102 LBFGS steps Proposed step size: 0.0004322726 New energy: -10089.6996797333 LBFGS step = 0.000432273 Function value and RMS = -10089.6996797333 0.0010225723 after 1103 LBFGS steps Proposed step size: 0.0016322559 New energy: -10089.6996860849 LBFGS step = 0.001632256 Function value and RMS = -10089.6996860849 0.0013864147 after 1104 LBFGS steps Proposed step size: 0.0028553495 New energy: -10089.6996921776 LBFGS step = 0.002855349 Function value and RMS = -10089.6996921776 0.0029804489 after 1105 LBFGS steps Proposed step size: 0.0020072934 New energy: -10089.6997008091 LBFGS step = 0.002007293 Function value and RMS = -10089.6997008091 0.0014473321 after 1106 LBFGS steps Proposed step size: 0.0013378554 New energy: -10089.6997063980 LBFGS step = 0.001337855 Function value and RMS = -10089.6997063980 0.0010765899 after 1107 LBFGS steps Proposed step size: 0.0014019774 New energy: -10089.6997115416 LBFGS step = 0.001401977 Function value and RMS = -10089.6997115416 0.0012191394 after 1108 LBFGS steps Proposed step size: 0.0025218916 New energy: -10089.6997176036 LBFGS step = 0.002521892 Function value and RMS = -10089.6997176036 0.0021012722 after 1109 LBFGS steps Proposed step size: 0.0021320146 New energy: -10089.6997245029 LBFGS step = 0.002132015 Function value and RMS = -10089.6997245029 0.0013368954 after 1110 LBFGS steps Proposed step size: 0.0009456240 New energy: -10089.6997294454 LBFGS step = 0.000945624 Function value and RMS = -10089.6997294454 0.0010049712 after 1111 LBFGS steps Proposed step size: 0.0018689321 New energy: -10089.6997347865 LBFGS step = 0.001868932 Function value and RMS = -10089.6997347865 0.0016614318 after 1112 LBFGS steps Proposed step size: 0.0013286676 New energy: -10089.6997396611 LBFGS step = 0.001328668 Function value and RMS = -10089.6997396611 0.0014635756 after 1113 LBFGS steps Proposed step size: 0.0012798282 New energy: -10089.6997441687 LBFGS step = 0.001279828 Function value and RMS = -10089.6997441687 0.0012939250 after 1114 LBFGS steps Proposed step size: 0.0040435512 New energy: -10089.6997512812 LBFGS step = 0.004043551 Function value and RMS = -10089.6997512812 0.0023721073 after 1115 LBFGS steps Proposed step size: 0.0018229480 New energy: -10089.6997565227 LBFGS step = 0.001822948 Function value and RMS = -10089.6997565227 0.0015547568 after 1116 LBFGS steps Proposed step size: 0.0001221613 New energy: -10089.6997595970 LBFGS step = 0.000122161 Function value and RMS = -10089.6997595970 0.0011502286 after 1117 LBFGS steps Proposed step size: 0.0013487074 New energy: -10089.6997678336 LBFGS step = 0.001348707 Function value and RMS = -10089.6997678336 0.0010387113 after 1118 LBFGS steps Proposed step size: 0.0020509827 New energy: -10089.6997711454 LBFGS step = 0.002050983 Function value and RMS = -10089.6997711454 0.0019416557 after 1119 LBFGS steps Proposed step size: 0.0014727952 New energy: -10089.6997755561 LBFGS step = 0.001472795 Function value and RMS = -10089.6997755561 0.0012229536 after 1120 LBFGS steps Proposed step size: 0.0027978008 New energy: -10089.6997817531 LBFGS step = 0.002797801 Function value and RMS = -10089.6997817531 0.0009594966 after 1121 LBFGS steps Proposed step size: 0.0016311826 New energy: -10089.6997857084 LBFGS step = 0.001631183 Function value and RMS = -10089.6997857084 0.0012426243 after 1122 LBFGS steps Proposed step size: 0.0025307113 New energy: -10089.6997905271 LBFGS step = 0.002530711 Function value and RMS = -10089.6997905271 0.0016072092 after 1123 LBFGS steps Proposed step size: 0.0005852062 New energy: -10089.6997954464 LBFGS step = 0.000585206 Function value and RMS = -10089.6997954464 0.0010399596 after 1124 LBFGS steps Proposed step size: 0.0005841807 New energy: -10089.6998005761 LBFGS step = 0.000584181 Function value and RMS = -10089.6998005761 0.0011275249 after 1125 LBFGS steps Proposed step size: 0.0013823121 New energy: -10089.6998050325 LBFGS step = 0.001382312 Function value and RMS = -10089.6998050325 0.0015565059 after 1126 LBFGS steps Proposed step size: 0.0024956300 New energy: -10089.6998106930 LBFGS step = 0.002495630 Function value and RMS = -10089.6998106930 0.0012469168 after 1127 LBFGS steps Proposed step size: 0.0025400212 New energy: -10089.6998162102 LBFGS step = 0.002540021 Function value and RMS = -10089.6998162102 0.0011684130 after 1128 LBFGS steps Proposed step size: 0.0041200545 New energy: -10089.6998222852 LBFGS step = 0.004120054 Function value and RMS = -10089.6998222852 0.0018192229 after 1129 LBFGS steps Proposed step size: 0.0009946062 New energy: -10089.6998275528 LBFGS step = 0.000994606 Function value and RMS = -10089.6998275528 0.0012729555 after 1130 LBFGS steps Proposed step size: 0.0004520417 New energy: -10089.6998322988 LBFGS step = 0.000452042 Function value and RMS = -10089.6998322988 0.0011553632 after 1131 LBFGS steps Proposed step size: 0.0012519691 New energy: -10089.6998378197 LBFGS step = 0.001251969 Function value and RMS = -10089.6998378197 0.0014116788 after 1132 LBFGS steps Proposed step size: 0.0022626554 New energy: -10089.6998418709 LBFGS step = 0.002262655 Function value and RMS = -10089.6998418709 0.0021077087 after 1133 LBFGS steps Proposed step size: 0.0010149985 New energy: -10089.6998465890 LBFGS step = 0.001014998 Function value and RMS = -10089.6998465890 0.0011860750 after 1134 LBFGS steps Proposed step size: 0.0022889272 New energy: -10089.6998520121 LBFGS step = 0.002288927 Function value and RMS = -10089.6998520121 0.0011434309 after 1135 LBFGS steps Proposed step size: 0.0017512822 New energy: -10089.6998561872 LBFGS step = 0.001751282 Function value and RMS = -10089.6998561872 0.0012809219 after 1136 LBFGS steps Proposed step size: 0.0029348958 New energy: -10089.6998624997 LBFGS step = 0.002934896 Function value and RMS = -10089.6998624997 0.0022817810 after 1137 LBFGS steps Proposed step size: 0.0024084937 New energy: -10089.6998683829 LBFGS step = 0.002408494 Function value and RMS = -10089.6998683829 0.0011592039 after 1138 LBFGS steps Proposed step size: 0.0003171867 New energy: -10089.6998716071 LBFGS step = 0.000317187 Function value and RMS = -10089.6998716071 0.0008920480 after 1139 LBFGS steps Proposed step size: 0.0003616716 New energy: -10089.6998776710 LBFGS step = 0.000361672 Function value and RMS = -10089.6998776710 0.0013343701 after 1140 LBFGS steps Proposed step size: 0.0021669465 New energy: -10089.6998814810 LBFGS step = 0.002166946 Function value and RMS = -10089.6998814810 0.0021891202 after 1141 LBFGS steps Proposed step size: 0.0013648574 New energy: -10089.6998863798 LBFGS step = 0.001364857 Function value and RMS = -10089.6998863798 0.0013347445 after 1142 LBFGS steps Proposed step size: 0.0037142708 New energy: -10089.6998929987 LBFGS step = 0.003714271 Function value and RMS = -10089.6998929987 0.0010259721 after 1143 LBFGS steps Proposed step size: 0.0018540084 New energy: -10089.6998964259 LBFGS step = 0.001854008 Function value and RMS = -10089.6998964259 0.0012308259 after 1144 LBFGS steps Proposed step size: 0.0042266312 New energy: -10089.6999025671 LBFGS step = 0.004226631 Function value and RMS = -10089.6999025671 0.0018143481 after 1145 LBFGS steps Proposed step size: 0.0008816552 New energy: -10089.6999079268 LBFGS step = 0.000881655 Function value and RMS = -10089.6999079268 0.0012632189 after 1146 LBFGS steps Proposed step size: 0.0004791811 New energy: -10089.6999117192 LBFGS step = 0.000479181 Function value and RMS = -10089.6999117192 0.0011252464 after 1147 LBFGS steps Proposed step size: 0.0003542351 New energy: -10089.6999172848 LBFGS step = 0.000354235 Function value and RMS = -10089.6999172848 0.0013173088 after 1148 LBFGS steps Proposed step size: 0.0022484749 New energy: -10089.6999212224 LBFGS step = 0.002248475 Function value and RMS = -10089.6999212224 0.0022784493 after 1149 LBFGS steps Proposed step size: 0.0014147570 New energy: -10089.6999262953 LBFGS step = 0.001414757 Function value and RMS = -10089.6999262953 0.0011968474 after 1150 LBFGS steps Proposed step size: 0.0026022861 New energy: -10089.6999308188 LBFGS step = 0.002602286 Function value and RMS = -10089.6999308188 0.0009893052 after 1151 LBFGS steps Proposed step size: 0.0018783025 New energy: -10089.6999342898 LBFGS step = 0.001878302 Function value and RMS = -10089.6999342898 0.0011767987 after 1152 LBFGS steps Proposed step size: 0.0039259613 New energy: -10089.6999411387 LBFGS step = 0.003925961 Function value and RMS = -10089.6999411387 0.0022908868 after 1153 LBFGS steps Proposed step size: 0.0026812231 New energy: -10089.6999480808 LBFGS step = 0.002681223 Function value and RMS = -10089.6999480808 0.0014705849 after 1154 LBFGS steps Proposed step size: 0.0005065332 New energy: -10089.6999524273 LBFGS step = 0.000506533 Function value and RMS = -10089.6999524273 0.0010057077 after 1155 LBFGS steps Proposed step size: 0.0006275968 New energy: -10089.6999584604 LBFGS step = 0.000627597 Function value and RMS = -10089.6999584604 0.0012992939 after 1156 LBFGS steps Proposed step size: 0.0015936684 New energy: -10089.6999621876 LBFGS step = 0.001593668 Function value and RMS = -10089.6999621876 0.0019742506 after 1157 LBFGS steps Proposed step size: 0.0015319817 New energy: -10089.6999666598 LBFGS step = 0.001531982 Function value and RMS = -10089.6999666598 0.0013834964 after 1158 LBFGS steps Proposed step size: 0.0046157843 New energy: -10089.6999739930 LBFGS step = 0.004615784 Function value and RMS = -10089.6999739930 0.0011238136 after 1159 LBFGS steps Proposed step size: 0.0018954634 New energy: -10089.6999769630 LBFGS step = 0.001895463 Function value and RMS = -10089.6999769630 0.0014466394 after 1160 LBFGS steps Proposed step size: 0.0015157337 New energy: -10089.6999812517 LBFGS step = 0.001515734 Function value and RMS = -10089.6999812517 0.0013546228 after 1161 LBFGS steps Proposed step size: 0.0049898788 New energy: -10089.6999863349 LBFGS step = 0.004989879 Function value and RMS = -10089.6999863349 0.0040028359 after 1162 LBFGS steps Proposed step size: 0.0007670639 New energy: -10089.6999978451 LBFGS step = 0.000767064 Function value and RMS = -10089.6999978451 0.0011213638 after 1163 LBFGS steps Proposed step size: 0.0005907553 New energy: -10089.7000009213 LBFGS step = 0.000590755 Function value and RMS = -10089.7000009213 0.0008952819 after 1164 LBFGS steps Proposed step size: 0.0008734078 New energy: -10089.7000078484 LBFGS step = 0.000873408 Function value and RMS = -10089.7000078484 0.0012036168 after 1165 LBFGS steps Proposed step size: 0.0045798530 New energy: -10089.7000049483 LBFGS step = 0.004579853 Function value and RMS = -10089.7000049483 0.0042093602 after 1166 LBFGS steps Proposed step size: 0.0004583606 New energy: -10089.7000149451 LBFGS step = 0.000458361 Function value and RMS = -10089.7000149451 0.0011597759 after 1167 LBFGS steps Proposed step size: 0.0009930830 New energy: -10089.7000171803 LBFGS step = 0.000993083 Function value and RMS = -10089.7000171803 0.0007813043 after 1168 LBFGS steps Proposed step size: 0.0027612111 New energy: -10089.7000220548 LBFGS step = 0.002761211 Function value and RMS = -10089.7000220548 0.0010882729 after 1169 LBFGS steps Proposed step size: 0.0018443327 New energy: -10089.7000269527 LBFGS step = 0.001844333 Function value and RMS = -10089.7000269527 0.0012549568 after 1170 LBFGS steps Proposed step size: 0.0049589840 New energy: -10089.7000306631 LBFGS step = 0.004958984 Function value and RMS = -10089.7000306631 0.0038395984 after 1171 LBFGS steps Proposed step size: 0.0003275207 New energy: -10089.7000409784 LBFGS step = 0.000327521 Function value and RMS = -10089.7000409784 0.0011340941 after 1172 LBFGS steps Proposed step size: 0.0006193289 New energy: -10089.7000445565 LBFGS step = 0.000619329 Function value and RMS = -10089.7000445565 0.0008266987 after 1173 LBFGS steps Proposed step size: 0.0005531630 New energy: -10089.7000493072 LBFGS step = 0.000553163 Function value and RMS = -10089.7000493072 0.0011150933 after 1174 LBFGS steps Proposed step size: 0.0018581470 New energy: -10089.7000552937 LBFGS step = 0.001858147 Function value and RMS = -10089.7000552937 0.0016048445 after 1175 LBFGS steps Proposed step size: 0.0049430429 New energy: -10089.7000618149 LBFGS step = 0.004943043 Function value and RMS = -10089.7000618149 0.0018555037 after 1176 LBFGS steps Proposed step size: 0.0016869566 New energy: -10089.7000674438 LBFGS step = 0.001686957 Function value and RMS = -10089.7000674438 0.0009790018 after 1177 LBFGS steps Proposed step size: 0.0015340726 New energy: -10089.7000711719 LBFGS step = 0.001534073 Function value and RMS = -10089.7000711719 0.0010545158 after 1178 LBFGS steps Proposed step size: 0.0015897290 New energy: -10089.7000749251 LBFGS step = 0.001589729 Function value and RMS = -10089.7000749251 0.0012988602 after 1179 LBFGS steps Proposed step size: 0.0027347965 New energy: -10089.7000803407 LBFGS step = 0.002734797 Function value and RMS = -10089.7000803407 0.0014976315 after 1180 LBFGS steps Proposed step size: 0.0009407794 New energy: -10089.7000848167 LBFGS step = 0.000940779 Function value and RMS = -10089.7000848167 0.0010294229 after 1181 LBFGS steps Proposed step size: 0.0008808958 New energy: -10089.7000890523 LBFGS step = 0.000880896 Function value and RMS = -10089.7000890523 0.0010905509 after 1182 LBFGS steps Proposed step size: 0.0010185671 New energy: -10089.7000927664 LBFGS step = 0.001018567 Function value and RMS = -10089.7000927664 0.0012833352 after 1183 LBFGS steps Proposed step size: 0.0022391574 New energy: -10089.7000981588 LBFGS step = 0.002239157 Function value and RMS = -10089.7000981588 0.0012412332 after 1184 LBFGS steps Proposed step size: 0.0031686522 New energy: -10089.7001025425 LBFGS step = 0.003168652 Function value and RMS = -10089.7001025425 0.0016332351 after 1185 LBFGS steps Proposed step size: 0.0011845919 New energy: -10089.7001067419 LBFGS step = 0.001184592 Function value and RMS = -10089.7001067419 0.0010678628 after 1186 LBFGS steps Proposed step size: 0.0012717276 New energy: -10089.7001114236 LBFGS step = 0.001271728 Function value and RMS = -10089.7001114236 0.0011255868 after 1187 LBFGS steps Proposed step size: 0.0019876000 New energy: -10089.7001167051 LBFGS step = 0.001987600 Function value and RMS = -10089.7001167051 0.0014644218 after 1188 LBFGS steps Proposed step size: 0.0027845292 New energy: -10089.7001211215 LBFGS step = 0.002784529 Function value and RMS = -10089.7001211215 0.0018192438 after 1189 LBFGS steps Proposed step size: 0.0003830924 New energy: -10089.7001254587 LBFGS step = 0.000383092 Function value and RMS = -10089.7001254587 0.0009779420 after 1190 LBFGS steps Proposed step size: 0.0006063588 New energy: -10089.7001291765 LBFGS step = 0.000606359 Function value and RMS = -10089.7001291765 0.0010457567 after 1191 LBFGS steps Proposed step size: 0.0013041859 New energy: -10089.7001334038 LBFGS step = 0.001304186 Function value and RMS = -10089.7001334038 0.0012767165 after 1192 LBFGS steps Proposed step size: 0.0037430026 New energy: -10089.7001366820 LBFGS step = 0.003743003 Function value and RMS = -10089.7001366820 0.0030447271 after 1193 LBFGS steps Proposed step size: 0.0011330488 New energy: -10089.7001438458 LBFGS step = 0.001133049 Function value and RMS = -10089.7001438458 0.0011127510 after 1194 LBFGS steps Proposed step size: 0.0008017379 New energy: -10089.7001469592 LBFGS step = 0.000801738 Function value and RMS = -10089.7001469592 0.0008854712 after 1195 LBFGS steps Proposed step size: 0.0015775162 New energy: -10089.7001508744 LBFGS step = 0.001577516 Function value and RMS = -10089.7001508744 0.0011356890 after 1196 LBFGS steps Proposed step size: 0.0023506675 New energy: -10089.7001559446 LBFGS step = 0.002350668 Function value and RMS = -10089.7001559446 0.0015215924 after 1197 LBFGS steps Proposed step size: 0.0036350832 New energy: -10089.7001610789 LBFGS step = 0.003635083 Function value and RMS = -10089.7001610789 0.0015719299 after 1198 LBFGS steps Proposed step size: 0.0005547741 New energy: -10089.7001655828 LBFGS step = 0.000554774 Function value and RMS = -10089.7001655828 0.0009240744 after 1199 LBFGS steps Proposed step size: 0.0006455501 New energy: -10089.7001700150 LBFGS step = 0.000645550 Function value and RMS = -10089.7001700150 0.0011627894 after 1200 LBFGS steps Proposed step size: 0.0011935178 New energy: -10089.7001740513 LBFGS step = 0.001193518 Function value and RMS = -10089.7001740513 0.0013045696 after 1201 LBFGS steps Proposed step size: 0.0039421241 New energy: -10089.7001783866 LBFGS step = 0.003942124 Function value and RMS = -10089.7001783866 0.0023183318 after 1202 LBFGS steps Proposed step size: 0.0010175853 New energy: -10089.7001841431 LBFGS step = 0.001017585 Function value and RMS = -10089.7001841431 0.0009999038 after 1203 LBFGS steps Proposed step size: 0.0007937444 New energy: -10089.7001870815 LBFGS step = 0.000793744 Function value and RMS = -10089.7001870815 0.0010395142 after 1204 LBFGS steps Proposed step size: 0.0016144706 New energy: -10089.7001912761 LBFGS step = 0.001614471 Function value and RMS = -10089.7001912761 0.0012458702 after 1205 LBFGS steps Proposed step size: 0.0031266478 New energy: -10089.7001942080 LBFGS step = 0.003126648 Function value and RMS = -10089.7001942080 0.0029410353 after 1206 LBFGS steps Proposed step size: 0.0009459297 New energy: -10089.7002004562 LBFGS step = 0.000945930 Function value and RMS = -10089.7002004562 0.0011781178 after 1207 LBFGS steps Proposed step size: 0.0007475254 New energy: -10089.7002037792 LBFGS step = 0.000747525 Function value and RMS = -10089.7002037792 0.0008296774 after 1208 LBFGS steps Proposed step size: 0.0010953688 New energy: -10089.7002067901 LBFGS step = 0.001095369 Function value and RMS = -10089.7002067901 0.0010889053 after 1209 LBFGS steps Proposed step size: 0.0018934777 New energy: -10089.7002115836 LBFGS step = 0.001893478 Function value and RMS = -10089.7002115836 0.0012173160 after 1210 LBFGS steps Proposed step size: 0.0047657324 New energy: -10089.7002076833 LBFGS step = 0.004765732 Function value and RMS = -10089.7002076833 0.0043259858 after 1211 LBFGS steps Proposed step size: 0.0007692989 New energy: -10089.7002196210 LBFGS step = 0.000769299 Function value and RMS = -10089.7002196210 0.0009089663 after 1212 LBFGS steps Proposed step size: 0.0000678142 New energy: -10089.7002214836 LBFGS step = 0.000067814 Function value and RMS = -10089.7002214836 0.0007169485 after 1213 LBFGS steps Proposed step size: 0.0010210383 New energy: -10089.7002250496 LBFGS step = 0.001021038 Function value and RMS = -10089.7002250496 0.0009805709 after 1214 LBFGS steps Proposed step size: 0.0016720939 New energy: -10089.7002295163 LBFGS step = 0.001672094 Function value and RMS = -10089.7002295163 0.0012934871 after 1215 LBFGS steps Proposed step size: 0.0046138355 New energy: -10089.7002333645 LBFGS step = 0.004613836 Function value and RMS = -10089.7002333645 0.0023456344 after 1216 LBFGS steps Proposed step size: 0.0004836452 New energy: -10089.7002396407 LBFGS step = 0.000483645 Function value and RMS = -10089.7002396407 0.0009746642 after 1217 LBFGS steps Proposed step size: 0.0006329993 New energy: -10089.7002432393 LBFGS step = 0.000632999 Function value and RMS = -10089.7002432393 0.0010648324 after 1218 LBFGS steps Proposed step size: 0.0015791228 New energy: -10089.7002478912 LBFGS step = 0.001579123 Function value and RMS = -10089.7002478912 0.0013094931 after 1219 LBFGS steps Proposed step size: 0.0037881383 New energy: -10089.7002509218 LBFGS step = 0.003788138 Function value and RMS = -10089.7002509218 0.0032814419 after 1220 LBFGS steps Proposed step size: 0.0014464468 New energy: -10089.7002587710 LBFGS step = 0.001446447 Function value and RMS = -10089.7002587710 0.0012336993 after 1221 LBFGS steps Proposed step size: 0.0011200198 New energy: -10089.7002625568 LBFGS step = 0.001120020 Function value and RMS = -10089.7002625568 0.0009049311 after 1222 LBFGS steps Proposed step size: 0.0017815980 New energy: -10089.7002665745 LBFGS step = 0.001781598 Function value and RMS = -10089.7002665745 0.0011763291 after 1223 LBFGS steps Proposed step size: 0.0025967000 New energy: -10089.7002724931 LBFGS step = 0.002596700 Function value and RMS = -10089.7002724931 0.0013205935 after 1224 LBFGS steps Proposed step size: 0.0062403826 New energy: -10089.7002681075 LBFGS step = 0.006240383 Function value and RMS = -10089.7002681075 0.0051069360 after 1225 LBFGS steps Proposed step size: 0.0004383259 New energy: -10089.7002840601 LBFGS step = 0.000438326 Function value and RMS = -10089.7002840601 0.0011192572 after 1226 LBFGS steps Proposed step size: 0.0000687553 New energy: -10089.7002866883 LBFGS step = 0.000068755 Function value and RMS = -10089.7002866883 0.0007901950 after 1227 LBFGS steps Proposed step size: 0.0013418526 New energy: -10089.7002913971 LBFGS step = 0.001341853 Function value and RMS = -10089.7002913971 0.0010294451 after 1228 LBFGS steps Proposed step size: 0.0022005853 New energy: -10089.7002966087 LBFGS step = 0.002200585 Function value and RMS = -10089.7002966087 0.0012387893 after 1229 LBFGS steps Proposed step size: 0.0059656095 New energy: -10089.7002977263 LBFGS step = 0.005965610 Function value and RMS = -10089.7002977263 0.0032318970 after 1230 LBFGS steps Proposed step size: 0.0003525793 New energy: -10089.7003066186 LBFGS step = 0.000352579 Function value and RMS = -10089.7003066186 0.0009118636 after 1231 LBFGS steps Proposed step size: 0.0001814969 New energy: -10089.7003089124 LBFGS step = 0.000181497 Function value and RMS = -10089.7003089124 0.0008630594 after 1232 LBFGS steps Proposed step size: 0.0014255886 New energy: -10089.7003134899 LBFGS step = 0.001425589 Function value and RMS = -10089.7003134899 0.0011635975 after 1233 LBFGS steps Proposed step size: 0.0029137030 New energy: -10089.7003151672 LBFGS step = 0.002913703 Function value and RMS = -10089.7003151672 0.0029847916 after 1234 LBFGS steps Proposed step size: 0.0007770883 New energy: -10089.7003213083 LBFGS step = 0.000777088 Function value and RMS = -10089.7003213083 0.0010851460 after 1235 LBFGS steps Proposed step size: 0.0009500907 New energy: -10089.7003240641 LBFGS step = 0.000950091 Function value and RMS = -10089.7003240641 0.0007841064 after 1236 LBFGS steps Proposed step size: 0.0015540460 New energy: -10089.7003270984 LBFGS step = 0.001554046 Function value and RMS = -10089.7003270984 0.0010269211 after 1237 LBFGS steps Proposed step size: 0.0022577536 New energy: -10089.7003319189 LBFGS step = 0.002257754 Function value and RMS = -10089.7003319189 0.0011626910 after 1238 LBFGS steps Proposed step size: 0.0046236101 New energy: -10089.7003302407 LBFGS step = 0.004623610 Function value and RMS = -10089.7003302407 0.0042331983 after 1239 LBFGS steps Proposed step size: 0.0000984132 New energy: -10089.7003410924 LBFGS step = 0.000098413 Function value and RMS = -10089.7003410924 0.0010072339 after 1240 LBFGS steps Proposed step size: 0.0000978237 New energy: -10089.7003432456 LBFGS step = 0.000097824 Function value and RMS = -10089.7003432456 0.0006843704 after 1241 LBFGS steps Proposed step size: 0.0008636637 New energy: -10089.7003468089 LBFGS step = 0.000863664 Function value and RMS = -10089.7003468089 0.0009258678 after 1242 LBFGS steps Proposed step size: 0.0017366123 New energy: -10089.7003512150 LBFGS step = 0.001736612 Function value and RMS = -10089.7003512150 0.0010883445 after 1243 LBFGS steps Proposed step size: 0.0054444086 New energy: -10089.7003443390 LBFGS step = 0.005444409 Function value and RMS = -10089.7003443390 0.0050718992 after 1244 LBFGS steps Proposed step size: 0.0005676634 New energy: -10089.7003601771 LBFGS step = 0.000567663 Function value and RMS = -10089.7003601771 0.0009659572 after 1245 LBFGS steps Proposed step size: 0.0004149814 New energy: -10089.7003621459 LBFGS step = 0.000414981 Function value and RMS = -10089.7003621459 0.0007198675 after 1246 LBFGS steps Proposed step size: 0.0017811075 New energy: -10089.7003662530 LBFGS step = 0.001781108 Function value and RMS = -10089.7003662530 0.0009143246 after 1247 LBFGS steps Proposed step size: 0.0020463509 New energy: -10089.7003705492 LBFGS step = 0.002046351 Function value and RMS = -10089.7003705492 0.0013847889 after 1248 LBFGS steps Proposed step size: 0.0036356702 New energy: -10089.7003757162 LBFGS step = 0.003635670 Function value and RMS = -10089.7003757162 0.0013506378 after 1249 LBFGS steps Proposed step size: 0.0007648154 New energy: -10089.7003800226 LBFGS step = 0.000764815 Function value and RMS = -10089.7003800226 0.0009235884 after 1250 LBFGS steps Proposed step size: 0.0008019074 New energy: -10089.7003845228 LBFGS step = 0.000801907 Function value and RMS = -10089.7003845228 0.0011324420 after 1251 LBFGS steps Proposed step size: 0.0015179988 New energy: -10089.7003882769 LBFGS step = 0.001517999 Function value and RMS = -10089.7003882769 0.0015001708 after 1252 LBFGS steps Proposed step size: 0.0024427333 New energy: -10089.7003936088 LBFGS step = 0.002442733 Function value and RMS = -10089.7003936088 0.0010437321 after 1253 LBFGS steps Proposed step size: 0.0027311063 New energy: -10089.7003985336 LBFGS step = 0.002731106 Function value and RMS = -10089.7003985336 0.0012964692 after 1254 LBFGS steps Proposed step size: 0.0029828383 New energy: -10089.7004027087 LBFGS step = 0.002982838 Function value and RMS = -10089.7004027087 0.0012990612 after 1255 LBFGS steps Proposed step size: 0.0009502650 New energy: -10089.7004065113 LBFGS step = 0.000950265 Function value and RMS = -10089.7004065113 0.0011181888 after 1256 LBFGS steps Proposed step size: 0.0024276687 New energy: -10089.7004131908 LBFGS step = 0.002427669 Function value and RMS = -10089.7004131908 0.0016520391 after 1257 LBFGS steps Proposed step size: 0.0020366862 New energy: -10089.7004167363 LBFGS step = 0.002036686 Function value and RMS = -10089.7004167363 0.0018787710 after 1258 LBFGS steps Proposed step size: 0.0000819017 New energy: -10089.7004200853 LBFGS step = 0.000081902 Function value and RMS = -10089.7004200853 0.0011040766 after 1259 LBFGS steps Proposed step size: 0.0013171837 New energy: -10089.7004249375 LBFGS step = 0.001317184 Function value and RMS = -10089.7004249375 0.0009154594 after 1260 LBFGS steps Proposed step size: 0.0020338382 New energy: -10089.7004289310 LBFGS step = 0.002033838 Function value and RMS = -10089.7004289310 0.0011181173 after 1261 LBFGS steps Proposed step size: 0.0038702517 New energy: -10089.7004332347 LBFGS step = 0.003870252 Function value and RMS = -10089.7004332347 0.0025474543 after 1262 LBFGS steps Proposed step size: 0.0024518588 New energy: -10089.7004395723 LBFGS step = 0.002451859 Function value and RMS = -10089.7004395723 0.0010654494 after 1263 LBFGS steps Proposed step size: 0.0009747921 New energy: -10089.7004432371 LBFGS step = 0.000974792 Function value and RMS = -10089.7004432371 0.0008772135 after 1264 LBFGS steps Proposed step size: 0.0015977478 New energy: -10089.7004479291 LBFGS step = 0.001597748 Function value and RMS = -10089.7004479291 0.0012091817 after 1265 LBFGS steps Proposed step size: 0.0030025291 New energy: -10089.7004512753 LBFGS step = 0.003002529 Function value and RMS = -10089.7004512753 0.0025279743 after 1266 LBFGS steps Proposed step size: 0.0008162088 New energy: -10089.7004570216 LBFGS step = 0.000816209 Function value and RMS = -10089.7004570216 0.0012781829 after 1267 LBFGS steps Proposed step size: 0.0015943061 New energy: -10089.7004625108 LBFGS step = 0.001594306 Function value and RMS = -10089.7004625108 0.0009765099 after 1268 LBFGS steps Proposed step size: 0.0019244890 New energy: -10089.7004665155 LBFGS step = 0.001924489 Function value and RMS = -10089.7004665155 0.0011317318 after 1269 LBFGS steps Proposed step size: 0.0034211828 New energy: -10089.7004728671 LBFGS step = 0.003421183 Function value and RMS = -10089.7004728671 0.0017771798 after 1270 LBFGS steps Proposed step size: 0.0051840017 New energy: -10089.7004787372 LBFGS step = 0.005184002 Function value and RMS = -10089.7004787372 0.0015011515 after 1271 LBFGS steps Proposed step size: 0.0001012582 New energy: -10089.7004831778 LBFGS step = 0.000101258 Function value and RMS = -10089.7004831778 0.0008616862 after 1272 LBFGS steps Proposed step size: 0.0003613809 New energy: -10089.7004874786 LBFGS step = 0.000361381 Function value and RMS = -10089.7004874786 0.0010349118 after 1273 LBFGS steps Proposed step size: 0.0016262984 New energy: -10089.7004912412 LBFGS step = 0.001626298 Function value and RMS = -10089.7004912412 0.0015263970 after 1274 LBFGS steps Proposed step size: 0.0025281101 New energy: -10089.7004966782 LBFGS step = 0.002528110 Function value and RMS = -10089.7004966782 0.0010709516 after 1275 LBFGS steps Proposed step size: 0.0029948494 New energy: -10089.7005017735 LBFGS step = 0.002994849 Function value and RMS = -10089.7005017735 0.0014122456 after 1276 LBFGS steps Proposed step size: 0.0032906272 New energy: -10089.7005067859 LBFGS step = 0.003290627 Function value and RMS = -10089.7005067859 0.0012817541 after 1277 LBFGS steps Proposed step size: 0.0012172858 New energy: -10089.7005109610 LBFGS step = 0.001217286 Function value and RMS = -10089.7005109610 0.0011335612 after 1278 LBFGS steps Proposed step size: 0.0027273008 New energy: -10089.7005165182 LBFGS step = 0.002727301 Function value and RMS = -10089.7005165182 0.0026409005 after 1279 LBFGS steps Proposed step size: 0.0014897575 New energy: -10089.7005232805 LBFGS step = 0.001489757 Function value and RMS = -10089.7005232805 0.0012330436 after 1280 LBFGS steps Proposed step size: 0.0002246412 New energy: -10089.7005263129 LBFGS step = 0.000224641 Function value and RMS = -10089.7005263129 0.0010846408 after 1281 LBFGS steps Proposed step size: 0.0023361335 New energy: -10089.7005336331 LBFGS step = 0.002336134 Function value and RMS = -10089.7005336331 0.0015127696 after 1282 LBFGS steps Proposed step size: 0.0045798493 New energy: -10089.7005365547 LBFGS step = 0.004579849 Function value and RMS = -10089.7005365547 0.0030197982 after 1283 LBFGS steps Proposed step size: 0.0001730686 New energy: -10089.7005432630 LBFGS step = 0.000173069 Function value and RMS = -10089.7005432630 0.0012653437 after 1284 LBFGS steps Proposed step size: 0.0012675325 New energy: -10089.7005478591 LBFGS step = 0.001267533 Function value and RMS = -10089.7005478591 0.0009371551 after 1285 LBFGS steps Proposed step size: 0.0023167671 New energy: -10089.7005526712 LBFGS step = 0.002316767 Function value and RMS = -10089.7005526712 0.0012349193 after 1286 LBFGS steps Proposed step size: 0.0034758618 New energy: -10089.7005607551 LBFGS step = 0.003475862 Function value and RMS = -10089.7005607551 0.0014334825 after 1287 LBFGS steps Proposed step size: 0.0088813803 New energy: -10089.7005505292 LBFGS step = 0.008881380 Function value and RMS = -10089.7005505292 0.0056820324 after 1288 LBFGS steps Proposed step size: 0.0029349625 New energy: -10089.7005712455 LBFGS step = 0.002934963 Function value and RMS = -10089.7005712455 0.0010601762 after 1289 LBFGS steps Proposed step size: 0.0001826639 New energy: -10089.7005736306 LBFGS step = 0.000182664 Function value and RMS = -10089.7005736306 0.0008532655 after 1290 LBFGS steps Proposed step size: 0.0016568561 New energy: -10089.7005800204 LBFGS step = 0.001656856 Function value and RMS = -10089.7005800204 0.0011511712 after 1291 LBFGS steps Proposed step size: 0.0027202082 New energy: -10089.7005849276 LBFGS step = 0.002720208 Function value and RMS = -10089.7005849276 0.0019560519 after 1292 LBFGS steps Proposed step size: 0.0037842276 New energy: -10089.7005910240 LBFGS step = 0.003784228 Function value and RMS = -10089.7005910240 0.0011509344 after 1293 LBFGS steps Proposed step size: 0.0027238658 New energy: -10089.7005959572 LBFGS step = 0.002723866 Function value and RMS = -10089.7005959572 0.0009326677 after 1294 LBFGS steps Proposed step size: 0.0035802771 New energy: -10089.7006017594 LBFGS step = 0.003580277 Function value and RMS = -10089.7006017594 0.0016224106 after 1295 LBFGS steps Proposed step size: 0.0030717177 New energy: -10089.7006065873 LBFGS step = 0.003071718 Function value and RMS = -10089.7006065873 0.0017167321 after 1296 LBFGS steps Proposed step size: 0.0009013388 New energy: -10089.7006110894 LBFGS step = 0.000901339 Function value and RMS = -10089.7006110894 0.0011919288 after 1297 LBFGS steps Proposed step size: 0.0018737536 New energy: -10089.7006179048 LBFGS step = 0.001873754 Function value and RMS = -10089.7006179048 0.0013317630 after 1298 LBFGS steps Proposed step size: 0.0018848244 New energy: -10089.7006214028 LBFGS step = 0.001884824 Function value and RMS = -10089.7006214028 0.0015198419 after 1299 LBFGS steps Proposed step size: 0.0022309843 New energy: -10089.7006256748 LBFGS step = 0.002230984 Function value and RMS = -10089.7006256748 0.0013506641 after 1300 LBFGS steps Proposed step size: 0.0059956698 New energy: -10089.7006309032 LBFGS step = 0.005995670 Function value and RMS = -10089.7006309032 0.0028906231 after 1301 LBFGS steps Proposed step size: 0.0013543833 New energy: -10089.7006374616 LBFGS step = 0.001354383 Function value and RMS = -10089.7006374616 0.0011836662 after 1302 LBFGS steps Proposed step size: 0.0005435327 New energy: -10089.7006397266 LBFGS step = 0.000543533 Function value and RMS = -10089.7006397266 0.0009531897 after 1303 LBFGS steps Proposed step size: 0.0003321197 New energy: -10089.7006454114 LBFGS step = 0.000332120 Function value and RMS = -10089.7006454114 0.0010327941 after 1304 LBFGS steps Proposed step size: 0.0033366977 New energy: -10089.7006473001 LBFGS step = 0.003336698 Function value and RMS = -10089.7006473001 0.0028246376 after 1305 LBFGS steps Proposed step size: 0.0002478095 New energy: -10089.7006520843 LBFGS step = 0.000247809 Function value and RMS = -10089.7006520843 0.0012481306 after 1306 LBFGS steps Proposed step size: 0.0016097221 New energy: -10089.7006557304 LBFGS step = 0.001609722 Function value and RMS = -10089.7006557304 0.0008004838 after 1307 LBFGS steps Proposed step size: 0.0024114119 New energy: -10089.7006591968 LBFGS step = 0.002411412 Function value and RMS = -10089.7006591968 0.0011366205 after 1308 LBFGS steps Proposed step size: 0.0028856412 New energy: -10089.7006645035 LBFGS step = 0.002885641 Function value and RMS = -10089.7006645035 0.0012508986 after 1309 LBFGS steps Proposed step size: 0.0060384504 New energy: -10089.7006731788 LBFGS step = 0.006038450 Function value and RMS = -10089.7006731788 0.0027340257 after 1310 LBFGS steps Proposed step size: 0.0057681957 New energy: -10089.7006807085 LBFGS step = 0.005768196 Function value and RMS = -10089.7006807085 0.0015433889 after 1311 LBFGS steps Proposed step size: 0.0013018216 New energy: -10089.7006849162 LBFGS step = 0.001301822 Function value and RMS = -10089.7006849162 0.0008499333 after 1312 LBFGS steps Proposed step size: 0.0007800484 New energy: -10089.7006886620 LBFGS step = 0.000780048 Function value and RMS = -10089.7006886620 0.0010047973 after 1313 LBFGS steps Proposed step size: 0.0022298840 New energy: -10089.7006922672 LBFGS step = 0.002229884 Function value and RMS = -10089.7006922672 0.0016043069 after 1314 LBFGS steps Proposed step size: 0.0029062883 New energy: -10089.7006975804 LBFGS step = 0.002906288 Function value and RMS = -10089.7006975804 0.0012655640 after 1315 LBFGS steps Proposed step size: 0.0062067634 New energy: -10089.7007028945 LBFGS step = 0.006206763 Function value and RMS = -10089.7007028945 0.0020637232 after 1316 LBFGS steps Proposed step size: 0.0039381309 New energy: -10089.7007078398 LBFGS step = 0.003938131 Function value and RMS = -10089.7007078398 0.0010537750 after 1317 LBFGS steps Proposed step size: 0.0001523892 New energy: -10089.7007104978 LBFGS step = 0.000152389 Function value and RMS = -10089.7007104978 0.0009635352 after 1318 LBFGS steps Proposed step size: 0.0021947480 New energy: -10089.7007146962 LBFGS step = 0.002194748 Function value and RMS = -10089.7007146962 0.0022464773 after 1319 LBFGS steps Proposed step size: 0.0015135025 New energy: -10089.7007195745 LBFGS step = 0.001513503 Function value and RMS = -10089.7007195745 0.0010973695 after 1320 LBFGS steps Proposed step size: 0.0003063579 New energy: -10089.7007216103 LBFGS step = 0.000306358 Function value and RMS = -10089.7007216103 0.0008208272 after 1321 LBFGS steps Proposed step size: 0.0021517204 New energy: -10089.7007261775 LBFGS step = 0.002151720 Function value and RMS = -10089.7007261775 0.0010317856 after 1322 LBFGS steps Proposed step size: 0.0033739226 New energy: -10089.7007283280 LBFGS step = 0.003373923 Function value and RMS = -10089.7007283280 0.0020896723 after 1323 LBFGS steps Proposed step size: 0.0003630193 New energy: -10089.7007318027 LBFGS step = 0.000363019 Function value and RMS = -10089.7007318027 0.0009309622 after 1324 LBFGS steps Proposed step size: 0.0009777653 New energy: -10089.7007344523 LBFGS step = 0.000977765 Function value and RMS = -10089.7007344523 0.0007822796 after 1325 LBFGS steps Proposed step size: 0.0011502383 New energy: -10089.7007370284 LBFGS step = 0.001150238 Function value and RMS = -10089.7007370284 0.0009656171 after 1326 LBFGS steps Proposed step size: 0.0021482768 New energy: -10089.7007424720 LBFGS step = 0.002148277 Function value and RMS = -10089.7007424720 0.0011344087 after 1327 LBFGS steps Proposed step size: 0.0046873545 New energy: -10089.7007317645 LBFGS step = 0.004687354 Function value and RMS = -10089.7007317645 0.0053381515 after 1328 LBFGS steps Proposed step size: 0.0017836982 New energy: -10089.7007491263 LBFGS step = 0.001783698 Function value and RMS = -10089.7007491263 0.0009209918 after 1329 LBFGS steps Proposed step size: 0.0001209398 New energy: -10089.7007507645 LBFGS step = 0.000120940 Function value and RMS = -10089.7007507645 0.0007256166 after 1330 LBFGS steps Proposed step size: 0.0008796775 New energy: -10089.7007558038 LBFGS step = 0.000879678 Function value and RMS = -10089.7007558038 0.0010316491 after 1331 LBFGS steps Proposed step size: 0.0015705078 New energy: -10089.7007605247 LBFGS step = 0.001570508 Function value and RMS = -10089.7007605247 0.0012596062 after 1332 LBFGS steps Proposed step size: 0.0050513659 New energy: -10089.7007630449 LBFGS step = 0.005051366 Function value and RMS = -10089.7007630449 0.0026117539 after 1333 LBFGS steps Proposed step size: 0.0001789858 New energy: -10089.7007695753 LBFGS step = 0.000178986 Function value and RMS = -10089.7007695753 0.0008611763 after 1334 LBFGS steps Proposed step size: 0.0002218558 New energy: -10089.7007717993 LBFGS step = 0.000221856 Function value and RMS = -10089.7007717993 0.0008583462 after 1335 LBFGS steps Proposed step size: 0.0011821365 New energy: -10089.7007755600 LBFGS step = 0.001182136 Function value and RMS = -10089.7007755600 0.0011602138 after 1336 LBFGS steps Proposed step size: 0.0021527033 New energy: -10089.7007785989 LBFGS step = 0.002152703 Function value and RMS = -10089.7007785989 0.0025422973 after 1337 LBFGS steps Proposed step size: 0.0011899343 New energy: -10089.7007838199 LBFGS step = 0.001189934 Function value and RMS = -10089.7007838199 0.0011266744 after 1338 LBFGS steps Proposed step size: 0.0010466225 New energy: -10089.7007870926 LBFGS step = 0.001046622 Function value and RMS = -10089.7007870926 0.0008413030 after 1339 LBFGS steps Proposed step size: 0.0010529115 New energy: -10089.7007899601 LBFGS step = 0.001052911 Function value and RMS = -10089.7007899601 0.0010189392 after 1340 LBFGS steps Proposed step size: 0.0020043074 New energy: -10089.7007948114 LBFGS step = 0.002004307 Function value and RMS = -10089.7007948114 0.0012363122 after 1341 LBFGS steps Proposed step size: 0.0041023208 New energy: -10089.7007936407 LBFGS step = 0.004102321 Function value and RMS = -10089.7007936407 0.0034436274 after 1342 LBFGS steps Proposed step size: 0.0007698671 New energy: -10089.7008021977 LBFGS step = 0.000769867 Function value and RMS = -10089.7008021977 0.0008559326 after 1343 LBFGS steps Proposed step size: 0.0001199735 New energy: -10089.7008040845 LBFGS step = 0.000119974 Function value and RMS = -10089.7008040845 0.0007370955 after 1344 LBFGS steps Proposed step size: 0.0007123809 New energy: -10089.7008076776 LBFGS step = 0.000712381 Function value and RMS = -10089.7008076776 0.0010023854 after 1345 LBFGS steps Proposed step size: 0.0016627794 New energy: -10089.7008122299 LBFGS step = 0.001662779 Function value and RMS = -10089.7008122299 0.0013863441 after 1346 LBFGS steps Proposed step size: 0.0035982164 New energy: -10089.7008152874 LBFGS step = 0.003598216 Function value and RMS = -10089.7008152874 0.0020573327 after 1347 LBFGS steps Proposed step size: 0.0003753085 New energy: -10089.7008199198 LBFGS step = 0.000375308 Function value and RMS = -10089.7008199198 0.0008171505 after 1348 LBFGS steps Proposed step size: 0.0005860698 New energy: -10089.7008222993 LBFGS step = 0.000586070 Function value and RMS = -10089.7008222993 0.0008681625 after 1349 LBFGS steps Proposed step size: 0.0010417327 New energy: -10089.7008252684 LBFGS step = 0.001041733 Function value and RMS = -10089.7008252684 0.0010645539 after 1350 LBFGS steps Proposed step size: 0.0023372741 New energy: -10089.7008294966 LBFGS step = 0.002337274 Function value and RMS = -10089.7008294966 0.0019597070 after 1351 LBFGS steps Proposed step size: 0.0020593848 New energy: -10089.7008341802 LBFGS step = 0.002059385 Function value and RMS = -10089.7008341802 0.0010304595 after 1352 LBFGS steps Proposed step size: 0.0003110612 New energy: -10089.7008365029 LBFGS step = 0.000311061 Function value and RMS = -10089.7008365029 0.0007278945 after 1353 LBFGS steps Proposed step size: 0.0006257133 New energy: -10089.7008394329 LBFGS step = 0.000625713 Function value and RMS = -10089.7008394329 0.0010314306 after 1354 LBFGS steps Proposed step size: 0.0011292067 New energy: -10089.7008419195 LBFGS step = 0.001129207 Function value and RMS = -10089.7008419195 0.0013636223 after 1355 LBFGS steps Proposed step size: 0.0010880789 New energy: -10089.7008451931 LBFGS step = 0.001088079 Function value and RMS = -10089.7008451931 0.0011395760 after 1356 LBFGS steps Proposed step size: 0.0032454835 New energy: -10089.7008505249 LBFGS step = 0.003245484 Function value and RMS = -10089.7008505249 0.0018107243 after 1357 LBFGS steps Proposed step size: 0.0019138410 New energy: -10089.7008537306 LBFGS step = 0.001913841 Function value and RMS = -10089.7008537306 0.0013368817 after 1358 LBFGS steps Proposed step size: 0.0003357075 New energy: -10089.7008558763 LBFGS step = 0.000335707 Function value and RMS = -10089.7008558763 0.0008282942 after 1359 LBFGS steps Proposed step size: 0.0003165775 New energy: -10089.7008591043 LBFGS step = 0.000316578 Function value and RMS = -10089.7008591043 0.0006826405 after 1360 LBFGS steps Proposed step size: 0.0012022980 New energy: -10089.7008616878 LBFGS step = 0.001202298 Function value and RMS = -10089.7008616878 0.0009852214 after 1361 LBFGS steps Proposed step size: 0.0026366243 New energy: -10089.7008649809 LBFGS step = 0.002636624 Function value and RMS = -10089.7008649809 0.0014027743 after 1362 LBFGS steps Proposed step size: 0.0014596567 New energy: -10089.7008682182 LBFGS step = 0.001459657 Function value and RMS = -10089.7008682182 0.0008340872 after 1363 LBFGS steps Proposed step size: 0.0013658019 New energy: -10089.7008712115 LBFGS step = 0.001365802 Function value and RMS = -10089.7008712115 0.0008502402 after 1364 LBFGS steps Proposed step size: 0.0013223637 New energy: -10089.7008741107 LBFGS step = 0.001322364 Function value and RMS = -10089.7008741107 0.0011764328 after 1365 LBFGS steps Proposed step size: 0.0019844023 New energy: -10089.7008777065 LBFGS step = 0.001984402 Function value and RMS = -10089.7008777065 0.0012786200 after 1366 LBFGS steps Proposed step size: 0.0008659972 New energy: -10089.7008807994 LBFGS step = 0.000865997 Function value and RMS = -10089.7008807994 0.0008790174 after 1367 LBFGS steps Proposed step size: 0.0010623102 New energy: -10089.7008841243 LBFGS step = 0.001062310 Function value and RMS = -10089.7008841243 0.0008898079 after 1368 LBFGS steps Proposed step size: 0.0011956064 New energy: -10089.7008868242 LBFGS step = 0.001195606 Function value and RMS = -10089.7008868242 0.0011042171 after 1369 LBFGS steps Proposed step size: 0.0024091888 New energy: -10089.7008911772 LBFGS step = 0.002409189 Function value and RMS = -10089.7008911772 0.0010638021 after 1370 LBFGS steps Proposed step size: 0.0027475322 New energy: -10089.7008946445 LBFGS step = 0.002747532 Function value and RMS = -10089.7008946445 0.0015612236 after 1371 LBFGS steps Proposed step size: 0.0005656612 New energy: -10089.7008977896 LBFGS step = 0.000565661 Function value and RMS = -10089.7008977896 0.0008589771 after 1372 LBFGS steps Proposed step size: 0.0004862723 New energy: -10089.7009004420 LBFGS step = 0.000486272 Function value and RMS = -10089.7009004420 0.0008286687 after 1373 LBFGS steps Proposed step size: 0.0010279417 New energy: -10089.7009035265 LBFGS step = 0.001027942 Function value and RMS = -10089.7009035265 0.0010668000 after 1374 LBFGS steps Proposed step size: 0.0027643598 New energy: -10089.7009066707 LBFGS step = 0.002764360 Function value and RMS = -10089.7009066707 0.0018551628 after 1375 LBFGS steps Proposed step size: 0.0010002513 New energy: -10089.7009102795 LBFGS step = 0.001000251 Function value and RMS = -10089.7009102795 0.0008820919 after 1376 LBFGS steps Proposed step size: 0.0008999012 New energy: -10089.7009125249 LBFGS step = 0.000899901 Function value and RMS = -10089.7009125249 0.0008254812 after 1377 LBFGS steps Proposed step size: 0.0014232872 New energy: -10089.7009154120 LBFGS step = 0.001423287 Function value and RMS = -10089.7009154120 0.0009637842 after 1378 LBFGS steps Proposed step size: 0.0028115141 New energy: -10089.7009181865 LBFGS step = 0.002811514 Function value and RMS = -10089.7009181865 0.0020584794 after 1379 LBFGS steps Proposed step size: 0.0011632919 New energy: -10089.7009221502 LBFGS step = 0.001163292 Function value and RMS = -10089.7009221502 0.0009088192 after 1380 LBFGS steps Proposed step size: 0.0004280269 New energy: -10089.7009242671 LBFGS step = 0.000428027 Function value and RMS = -10089.7009242671 0.0007217453 after 1381 LBFGS steps Proposed step size: 0.0008407672 New energy: -10089.7009268701 LBFGS step = 0.000840767 Function value and RMS = -10089.7009268701 0.0009069846 after 1382 LBFGS steps Proposed step size: 0.0018618312 New energy: -10089.7009300524 LBFGS step = 0.001861831 Function value and RMS = -10089.7009300524 0.0014124934 after 1383 LBFGS steps Proposed step size: 0.0023147095 New energy: -10089.7009339426 LBFGS step = 0.002314710 Function value and RMS = -10089.7009339426 0.0010400699 after 1384 LBFGS steps Proposed step size: 0.0015756155 New energy: -10089.7009372823 LBFGS step = 0.001575615 Function value and RMS = -10089.7009372823 0.0008048605 after 1385 LBFGS steps Proposed step size: 0.0023454411 New energy: -10089.7009402672 LBFGS step = 0.002345441 Function value and RMS = -10089.7009402672 0.0012779869 after 1386 LBFGS steps Proposed step size: 0.0006924109 New energy: -10089.7009427808 LBFGS step = 0.000692411 Function value and RMS = -10089.7009427808 0.0009862331 after 1387 LBFGS steps Proposed step size: 0.0006705537 New energy: -10089.7009451557 LBFGS step = 0.000670554 Function value and RMS = -10089.7009451557 0.0008910738 after 1388 LBFGS steps Proposed step size: 0.0016567071 New energy: -10089.7009483771 LBFGS step = 0.001656707 Function value and RMS = -10089.7009483771 0.0010427021 after 1389 LBFGS steps Proposed step size: 0.0019072636 New energy: -10089.7009501774 LBFGS step = 0.001907264 Function value and RMS = -10089.7009501774 0.0014939659 after 1390 LBFGS steps Proposed step size: 0.0005402969 New energy: -10089.7009525998 LBFGS step = 0.000540297 Function value and RMS = -10089.7009525998 0.0009241086 after 1391 LBFGS steps Proposed step size: 0.0014680498 New energy: -10089.7009561285 LBFGS step = 0.001468050 Function value and RMS = -10089.7009561285 0.0008900535 after 1392 LBFGS steps Proposed step size: 0.0012662296 New energy: -10089.7009585537 LBFGS step = 0.001266230 Function value and RMS = -10089.7009585537 0.0009152994 after 1393 LBFGS steps Proposed step size: 0.0026711276 New energy: -10089.7009621309 LBFGS step = 0.002671128 Function value and RMS = -10089.7009621309 0.0016517721 after 1394 LBFGS steps Proposed step size: 0.0021283539 New energy: -10089.7009652881 LBFGS step = 0.002128354 Function value and RMS = -10089.7009652881 0.0008937722 after 1395 LBFGS steps Proposed step size: 0.0002252405 New energy: -10089.7009669971 LBFGS step = 0.000225240 Function value and RMS = -10089.7009669971 0.0006329129 after 1396 LBFGS steps Proposed step size: 0.0002069773 New energy: -10089.7009694781 LBFGS step = 0.000206977 Function value and RMS = -10089.7009694781 0.0007838025 after 1397 LBFGS steps Proposed step size: 0.0014516276 New energy: -10089.7009713482 LBFGS step = 0.001451628 Function value and RMS = -10089.7009713482 0.0014845407 after 1398 LBFGS steps Proposed step size: 0.0008283947 New energy: -10089.7009738628 LBFGS step = 0.000828395 Function value and RMS = -10089.7009738628 0.0009194788 after 1399 LBFGS steps Proposed step size: 0.0022709697 New energy: -10089.7009771718 LBFGS step = 0.002270970 Function value and RMS = -10089.7009771718 0.0007033623 after 1400 LBFGS steps Proposed step size: 0.0010926059 New energy: -10089.7009788482 LBFGS step = 0.001092606 Function value and RMS = -10089.7009788482 0.0008271244 after 1401 LBFGS steps Proposed step size: 0.0028110499 New energy: -10089.7009820016 LBFGS step = 0.002811050 Function value and RMS = -10089.7009820016 0.0011610902 after 1402 LBFGS steps Proposed step size: 0.0007107060 New energy: -10089.7009842824 LBFGS step = 0.000710706 Function value and RMS = -10089.7009842824 0.0010615009 after 1403 LBFGS steps Proposed step size: 0.0002459612 New energy: -10089.7009861618 LBFGS step = 0.000245961 Function value and RMS = -10089.7009861618 0.0007845649 after 1404 LBFGS steps Proposed step size: 0.0002251475 New energy: -10089.7009887574 LBFGS step = 0.000225147 Function value and RMS = -10089.7009887574 0.0008052111 after 1405 LBFGS steps Proposed step size: 0.0013183963 New energy: -10089.7009908464 LBFGS step = 0.001318396 Function value and RMS = -10089.7009908464 0.0012565881 after 1406 LBFGS steps Proposed step size: 0.0014351146 New energy: -10089.7009933544 LBFGS step = 0.001435115 Function value and RMS = -10089.7009933544 0.0008865043 after 1407 LBFGS steps Proposed step size: 0.0028554438 New energy: -10089.7009966727 LBFGS step = 0.002855444 Function value and RMS = -10089.7009966727 0.0007806420 after 1408 LBFGS steps Proposed step size: 0.0018631918 New energy: -10089.7009985326 LBFGS step = 0.001863192 Function value and RMS = -10089.7009985326 0.0013233534 after 1409 LBFGS steps Proposed step size: 0.0006881335 New energy: -10089.7010007929 LBFGS step = 0.000688134 Function value and RMS = -10089.7010007929 0.0008749329 after 1410 LBFGS steps Proposed step size: 0.0006271177 New energy: -10089.7010038048 LBFGS step = 0.000627118 Function value and RMS = -10089.7010038048 0.0007085569 after 1411 LBFGS steps Proposed step size: 0.0005895794 New energy: -10089.7010056470 LBFGS step = 0.000589579 Function value and RMS = -10089.7010056470 0.0009408660 after 1412 LBFGS steps Proposed step size: 0.0012390816 New energy: -10089.7010084866 LBFGS step = 0.001239082 Function value and RMS = -10089.7010084866 0.0009083480 after 1413 LBFGS steps Proposed step size: 0.0016426009 New energy: -10089.7010113336 LBFGS step = 0.001642601 Function value and RMS = -10089.7010113336 0.0009828657 after 1414 LBFGS steps Proposed step size: 0.0022141836 New energy: -10089.7010140521 LBFGS step = 0.002214184 Function value and RMS = -10089.7010140521 0.0009477288 after 1415 LBFGS steps Proposed step size: 0.0010615648 New energy: -10089.7010161858 LBFGS step = 0.001061565 Function value and RMS = -10089.7010161858 0.0007888490 after 1416 LBFGS steps Proposed step size: 0.0013992187 New energy: -10089.7010189267 LBFGS step = 0.001399219 Function value and RMS = -10089.7010189267 0.0008489996 after 1417 LBFGS steps Proposed step size: 0.0017922073 New energy: -10089.7010215800 LBFGS step = 0.001792207 Function value and RMS = -10089.7010215800 0.0014013899 after 1418 LBFGS steps Proposed step size: 0.0012100073 New energy: -10089.7010242520 LBFGS step = 0.001210007 Function value and RMS = -10089.7010242520 0.0008003696 after 1419 LBFGS steps Proposed step size: 0.0011425791 New energy: -10089.7010267638 LBFGS step = 0.001142579 Function value and RMS = -10089.7010267638 0.0007839012 after 1420 LBFGS steps Proposed step size: 0.0014347322 New energy: -10089.7010292606 LBFGS step = 0.001434732 Function value and RMS = -10089.7010292606 0.0010196332 after 1421 LBFGS steps Proposed step size: 0.0029080630 New energy: -10089.7010322185 LBFGS step = 0.002908063 Function value and RMS = -10089.7010322185 0.0014480819 after 1422 LBFGS steps Proposed step size: 0.0014105070 New energy: -10089.7010351913 LBFGS step = 0.001410507 Function value and RMS = -10089.7010351913 0.0008774428 after 1423 LBFGS steps Proposed step size: 0.0010461171 New energy: -10089.7010375829 LBFGS step = 0.001046117 Function value and RMS = -10089.7010375829 0.0007709628 after 1424 LBFGS steps Proposed step size: 0.0011771178 New energy: -10089.7010396961 LBFGS step = 0.001177118 Function value and RMS = -10089.7010396961 0.0008985673 after 1425 LBFGS steps Proposed step size: 0.0024923648 New energy: -10089.7010424882 LBFGS step = 0.002492365 Function value and RMS = -10089.7010424882 0.0015390368 after 1426 LBFGS steps Proposed step size: 0.0014698547 New energy: -10089.7010455737 LBFGS step = 0.001469855 Function value and RMS = -10089.7010455737 0.0009103307 after 1427 LBFGS steps Proposed step size: 0.0011281787 New energy: -10089.7010480985 LBFGS step = 0.001128179 Function value and RMS = -10089.7010480985 0.0007889171 after 1428 LBFGS steps Proposed step size: 0.0015058934 New energy: -10089.7010508226 LBFGS step = 0.001505893 Function value and RMS = -10089.7010508226 0.0009642361 after 1429 LBFGS steps Proposed step size: 0.0029257604 New energy: -10089.7010531453 LBFGS step = 0.002925760 Function value and RMS = -10089.7010531453 0.0018571019 after 1430 LBFGS steps Proposed step size: 0.0009293381 New energy: -10089.7010563295 LBFGS step = 0.000929338 Function value and RMS = -10089.7010563295 0.0008830581 after 1431 LBFGS steps Proposed step size: 0.0008608970 New energy: -10089.7010585675 LBFGS step = 0.000860897 Function value and RMS = -10089.7010585675 0.0007043797 after 1432 LBFGS steps Proposed step size: 0.0010737861 New energy: -10089.7010605168 LBFGS step = 0.001073786 Function value and RMS = -10089.7010605168 0.0008456053 after 1433 LBFGS steps Proposed step size: 0.0023101992 New energy: -10089.7010637959 LBFGS step = 0.002310199 Function value and RMS = -10089.7010637959 0.0013041380 after 1434 LBFGS steps Proposed step size: 0.0031978401 New energy: -10089.7010668563 LBFGS step = 0.003197840 Function value and RMS = -10089.7010668563 0.0012109729 after 1435 LBFGS steps Proposed step size: 0.0004120098 New energy: -10089.7010693932 LBFGS step = 0.000412010 Function value and RMS = -10089.7010693932 0.0007019605 after 1436 LBFGS steps Proposed step size: 0.0006823780 New energy: -10089.7010718733 LBFGS step = 0.000682378 Function value and RMS = -10089.7010718733 0.0008016846 after 1437 LBFGS steps Proposed step size: 0.0009447211 New energy: -10089.7010738365 LBFGS step = 0.000944721 Function value and RMS = -10089.7010738365 0.0010104591 after 1438 LBFGS steps Proposed step size: 0.0019502540 New energy: -10089.7010770021 LBFGS step = 0.001950254 Function value and RMS = -10089.7010770021 0.0008533722 after 1439 LBFGS steps Proposed step size: 0.0024576205 New energy: -10089.7010791199 LBFGS step = 0.002457620 Function value and RMS = -10089.7010791199 0.0017379578 after 1440 LBFGS steps Proposed step size: 0.0009006449 New energy: -10089.7010820154 LBFGS step = 0.000900645 Function value and RMS = -10089.7010820154 0.0007855079 after 1441 LBFGS steps Proposed step size: 0.0006255601 New energy: -10089.7010840513 LBFGS step = 0.000625560 Function value and RMS = -10089.7010840513 0.0007438042 after 1442 LBFGS steps Proposed step size: 0.0012543428 New energy: -10089.7010865863 LBFGS step = 0.001254343 Function value and RMS = -10089.7010865863 0.0008839843 after 1443 LBFGS steps Proposed step size: 0.0025543635 New energy: -10089.7010896187 LBFGS step = 0.002554364 Function value and RMS = -10089.7010896187 0.0017278977 after 1444 LBFGS steps Proposed step size: 0.0019953613 New energy: -10089.7010932863 LBFGS step = 0.001995361 Function value and RMS = -10089.7010932863 0.0008645729 after 1445 LBFGS steps Proposed step size: 0.0011035015 New energy: -10089.7010959610 LBFGS step = 0.001103501 Function value and RMS = -10089.7010959610 0.0007051342 after 1446 LBFGS steps Proposed step size: 0.0016930012 New energy: -10089.7010990055 LBFGS step = 0.001693001 Function value and RMS = -10089.7010990055 0.0010886316 after 1447 LBFGS steps Proposed step size: 0.0021793356 New energy: -10089.7011019671 LBFGS step = 0.002179336 Function value and RMS = -10089.7011019671 0.0014424023 after 1448 LBFGS steps Proposed step size: 0.0013982486 New energy: -10089.7011054698 LBFGS step = 0.001398249 Function value and RMS = -10089.7011054698 0.0010124098 after 1449 LBFGS steps Proposed step size: 0.0031457566 New energy: -10089.7011106825 LBFGS step = 0.003145757 Function value and RMS = -10089.7011106825 0.0011010884 after 1450 LBFGS steps Proposed step size: 0.0018987298 New energy: -10089.7011129968 LBFGS step = 0.001898730 Function value and RMS = -10089.7011129968 0.0014797787 after 1451 LBFGS steps Proposed step size: 0.0007218747 New energy: -10089.7011154564 LBFGS step = 0.000721875 Function value and RMS = -10089.7011154564 0.0010403423 after 1452 LBFGS steps Proposed step size: 0.0027246702 New energy: -10089.7011204949 LBFGS step = 0.002724670 Function value and RMS = -10089.7011204949 0.0008839843 after 1453 LBFGS steps Proposed step size: 0.0016054527 New energy: -10089.7011229964 LBFGS step = 0.001605453 Function value and RMS = -10089.7011229964 0.0010742470 after 1454 LBFGS steps Proposed step size: 0.0032996353 New energy: -10089.7011274965 LBFGS step = 0.003299635 Function value and RMS = -10089.7011274965 0.0010054467 after 1455 LBFGS steps Proposed step size: 0.0040950093 New energy: -10089.7011285182 LBFGS step = 0.004095009 Function value and RMS = -10089.7011285182 0.0028529488 after 1456 LBFGS steps Proposed step size: 0.0001657700 New energy: -10089.7011342430 LBFGS step = 0.000165770 Function value and RMS = -10089.7011342430 0.0009843058 after 1457 LBFGS steps Proposed step size: 0.0001539064 New energy: -10089.7011365425 LBFGS step = 0.000153906 Function value and RMS = -10089.7011365425 0.0007039984 after 1458 LBFGS steps Proposed step size: 0.0012475197 New energy: -10089.7011392070 LBFGS step = 0.001247520 Function value and RMS = -10089.7011392070 0.0008803458 after 1459 LBFGS steps Proposed step size: 0.0024269210 New energy: -10089.7011433626 LBFGS step = 0.002426921 Function value and RMS = -10089.7011433626 0.0011560797 after 1460 LBFGS steps Proposed step size: 0.0057827656 New energy: -10089.7011454562 LBFGS step = 0.005782766 Function value and RMS = -10089.7011454562 0.0023248167 after 1461 LBFGS steps Proposed step size: 0.0000826916 New energy: -10089.7011506166 LBFGS step = 0.000082692 Function value and RMS = -10089.7011506166 0.0007967217 after 1462 LBFGS steps Proposed step size: 0.0002385721 New energy: -10089.7011525370 LBFGS step = 0.000238572 Function value and RMS = -10089.7011525370 0.0008049995 after 1463 LBFGS steps Proposed step size: 0.0014507376 New energy: -10089.7011559857 LBFGS step = 0.001450738 Function value and RMS = -10089.7011559857 0.0010226475 after 1464 LBFGS steps Proposed step size: 0.0033148920 New energy: -10089.7011586279 LBFGS step = 0.003314892 Function value and RMS = -10089.7011586279 0.0024693161 after 1465 LBFGS steps Proposed step size: 0.0017940611 New energy: -10089.7011636458 LBFGS step = 0.001794061 Function value and RMS = -10089.7011636458 0.0009938296 after 1466 LBFGS steps Proposed step size: 0.0012681998 New energy: -10089.7011661800 LBFGS step = 0.001268200 Function value and RMS = -10089.7011661800 0.0007400458 after 1467 LBFGS steps Proposed step size: 0.0017511061 New energy: -10089.7011688249 LBFGS step = 0.001751106 Function value and RMS = -10089.7011688249 0.0009221558 after 1468 LBFGS steps Proposed step size: 0.0026382973 New energy: -10089.7011725381 LBFGS step = 0.002638297 Function value and RMS = -10089.7011725381 0.0013648487 after 1469 LBFGS steps Proposed step size: 0.0036231093 New energy: -10089.7011766313 LBFGS step = 0.003623109 Function value and RMS = -10089.7011766313 0.0012006425 after 1470 LBFGS steps Proposed step size: 0.0008954498 New energy: -10089.7011801060 LBFGS step = 0.000895450 Function value and RMS = -10089.7011801060 0.0008128326 after 1471 LBFGS steps Proposed step size: 0.0011312149 New energy: -10089.7011839366 LBFGS step = 0.001131215 Function value and RMS = -10089.7011839366 0.0010678457 after 1472 LBFGS steps Proposed step size: 0.0013499657 New energy: -10089.7011866011 LBFGS step = 0.001349966 Function value and RMS = -10089.7011866011 0.0013792701 after 1473 LBFGS steps Proposed step size: 0.0019237837 New energy: -10089.7011903059 LBFGS step = 0.001923784 Function value and RMS = -10089.7011903059 0.0011025845 after 1474 LBFGS steps Proposed step size: 0.0050632198 New energy: -10089.7011944586 LBFGS step = 0.005063220 Function value and RMS = -10089.7011944586 0.0019913069 after 1475 LBFGS steps Proposed step size: 0.0017901491 New energy: -10089.7011984838 LBFGS step = 0.001790149 Function value and RMS = -10089.7011984838 0.0010298873 after 1476 LBFGS steps Proposed step size: 0.0000604707 New energy: -10089.7012003902 LBFGS step = 0.000060471 Function value and RMS = -10089.7012003902 0.0008842636 after 1477 LBFGS steps Proposed step size: 0.0019116115 New energy: -10089.7012055712 LBFGS step = 0.001911612 Function value and RMS = -10089.7012055712 0.0016783119 after 1478 LBFGS steps Proposed step size: 0.0030437399 New energy: -10089.7012086874 LBFGS step = 0.003043740 Function value and RMS = -10089.7012086874 0.0016886328 after 1479 LBFGS steps Proposed step size: 0.0003973539 New energy: -10089.7012112243 LBFGS step = 0.000397354 Function value and RMS = -10089.7012112243 0.0009387103 after 1480 LBFGS steps Proposed step size: 0.0019609283 New energy: -10089.7012147754 LBFGS step = 0.001960928 Function value and RMS = -10089.7012147754 0.0007411029 after 1481 LBFGS steps Proposed step size: 0.0024581514 New energy: -10089.7012181990 LBFGS step = 0.002458151 Function value and RMS = -10089.7012181990 0.0009772707 after 1482 LBFGS steps Proposed step size: 0.0041629936 New energy: -10089.7012221999 LBFGS step = 0.004162994 Function value and RMS = -10089.7012221999 0.0020717741 after 1483 LBFGS steps Proposed step size: 0.0031779315 New energy: -10089.7012271332 LBFGS step = 0.003177932 Function value and RMS = -10089.7012271332 0.0009559620 after 1484 LBFGS steps Proposed step size: 0.0004666130 New energy: -10089.7012299923 LBFGS step = 0.000466613 Function value and RMS = -10089.7012299923 0.0007525614 after 1485 LBFGS steps Proposed step size: 0.0011291581 New energy: -10089.7012340007 LBFGS step = 0.001129158 Function value and RMS = -10089.7012340007 0.0010989064 after 1486 LBFGS steps Proposed step size: 0.0024588925 New energy: -10089.7012360645 LBFGS step = 0.002458892 Function value and RMS = -10089.7012360645 0.0019563692 after 1487 LBFGS steps Proposed step size: 0.0006407807 New energy: -10089.7012394322 LBFGS step = 0.000640781 Function value and RMS = -10089.7012394322 0.0010156366 after 1488 LBFGS steps Proposed step size: 0.0020350932 New energy: -10089.7012431100 LBFGS step = 0.002035093 Function value and RMS = -10089.7012431100 0.0008189992 after 1489 LBFGS steps Proposed step size: 0.0019779691 New energy: -10089.7012457289 LBFGS step = 0.001977969 Function value and RMS = -10089.7012457289 0.0009831720 after 1490 LBFGS steps Proposed step size: 0.0034694816 New energy: -10089.7012506975 LBFGS step = 0.003469482 Function value and RMS = -10089.7012506975 0.0014325179 after 1491 LBFGS steps Proposed step size: 0.0053550067 New energy: -10089.7012528274 LBFGS step = 0.005355007 Function value and RMS = -10089.7012528274 0.0019723294 after 1492 LBFGS steps Proposed step size: 0.0015054058 New energy: -10089.7012567129 LBFGS step = 0.001505406 Function value and RMS = -10089.7012567129 0.0007006579 after 1493 LBFGS steps Proposed step size: 0.0005017896 New energy: -10089.7012583334 LBFGS step = 0.000501790 Function value and RMS = -10089.7012583334 0.0007244474 after 1494 LBFGS steps Proposed step size: 0.0006021149 New energy: -10089.7012610650 LBFGS step = 0.000602115 Function value and RMS = -10089.7012610650 0.0009807812 after 1495 LBFGS steps Proposed step size: 0.0025486313 New energy: -10089.7012638897 LBFGS step = 0.002548631 Function value and RMS = -10089.7012638897 0.0021178905 after 1496 LBFGS steps Proposed step size: 0.0023419498 New energy: -10089.7012681067 LBFGS step = 0.002341950 Function value and RMS = -10089.7012681067 0.0009709659 after 1497 LBFGS steps Proposed step size: 0.0022583619 New energy: -10089.7012708206 LBFGS step = 0.002258362 Function value and RMS = -10089.7012708206 0.0007762819 after 1498 LBFGS steps Proposed step size: 0.0026673908 New energy: -10089.7012737105 LBFGS step = 0.002667391 Function value and RMS = -10089.7012737105 0.0009754079 after 1499 LBFGS steps Proposed step size: 0.0029738203 New energy: -10089.7012779163 LBFGS step = 0.002973820 Function value and RMS = -10089.7012779163 0.0013207968 after 1500 LBFGS steps Proposed step size: 0.0051043191 New energy: -10089.7012805529 LBFGS step = 0.005104319 Function value and RMS = -10089.7012805529 0.0022291480 after 1501 LBFGS steps Proposed step size: 0.0011589812 New energy: -10089.7012853790 LBFGS step = 0.001158981 Function value and RMS = -10089.7012853790 0.0008300240 after 1502 LBFGS steps Proposed step size: 0.0008818843 New energy: -10089.7012876123 LBFGS step = 0.000881884 Function value and RMS = -10089.7012876123 0.0007843519 after 1503 LBFGS steps Proposed step size: 0.0003438833 New energy: -10089.7012900626 LBFGS step = 0.000343883 Function value and RMS = -10089.7012900626 0.0009491769 after 1504 LBFGS steps Proposed step size: 0.0026204397 New energy: -10089.7012941008 LBFGS step = 0.002620440 Function value and RMS = -10089.7012941008 0.0015905723 after 1505 LBFGS steps Proposed step size: 0.0041154055 New energy: -10089.7012979314 LBFGS step = 0.004115406 Function value and RMS = -10089.7012979314 0.0012337883 after 1506 LBFGS steps Proposed step size: 0.0017484843 New energy: -10089.7013007868 LBFGS step = 0.001748484 Function value and RMS = -10089.7013007868 0.0007929350 after 1507 LBFGS steps Proposed step size: 0.0036382500 New energy: -10089.7013047207 LBFGS step = 0.003638250 Function value and RMS = -10089.7013047207 0.0010348097 after 1508 LBFGS steps Proposed step size: 0.0022521304 New energy: -10089.7013076935 LBFGS step = 0.002252130 Function value and RMS = -10089.7013076935 0.0013727510 after 1509 LBFGS steps Proposed step size: 0.0026657524 New energy: -10089.7013122272 LBFGS step = 0.002665752 Function value and RMS = -10089.7013122272 0.0011306042 after 1510 LBFGS steps Proposed step size: 0.0031587789 New energy: -10089.7013164116 LBFGS step = 0.003158779 Function value and RMS = -10089.7013164116 0.0020764785 after 1511 LBFGS steps Proposed step size: 0.0010399023 New energy: -10089.7013211939 LBFGS step = 0.001039902 Function value and RMS = -10089.7013211939 0.0009214764 after 1512 LBFGS steps Proposed step size: 0.0001356695 New energy: -10089.7013238333 LBFGS step = 0.000135669 Function value and RMS = -10089.7013238333 0.0009085871 after 1513 LBFGS steps Proposed step size: 0.0023894687 New energy: -10089.7013290143 LBFGS step = 0.002389469 Function value and RMS = -10089.7013290143 0.0012002386 after 1514 LBFGS steps Proposed step size: 0.0055214698 New energy: -10089.7013274673 LBFGS step = 0.005521470 Function value and RMS = -10089.7013274673 0.0033149442 after 1515 LBFGS steps Proposed step size: 0.0004162824 New energy: -10089.7013347838 LBFGS step = 0.000416282 Function value and RMS = -10089.7013347838 0.0009248708 after 1516 LBFGS steps Proposed step size: 0.0011328287 New energy: -10089.7013367536 LBFGS step = 0.001132829 Function value and RMS = -10089.7013367536 0.0007084209 after 1517 LBFGS steps Proposed step size: 0.0031147923 New energy: -10089.7013404313 LBFGS step = 0.003114792 Function value and RMS = -10089.7013404313 0.0009535647 after 1518 LBFGS steps Proposed step size: 0.0025821064 New energy: -10089.7013445273 LBFGS step = 0.002582106 Function value and RMS = -10089.7013445273 0.0010948766 after 1519 LBFGS steps Proposed step size: 0.0074647498 New energy: -10089.7013409296 LBFGS step = 0.007464750 Function value and RMS = -10089.7013409296 0.0039433136 after 1520 LBFGS steps Proposed step size: 0.0026976754 New energy: -10089.7013516454 LBFGS step = 0.002697675 Function value and RMS = -10089.7013516454 0.0007932794 after 1521 LBFGS steps Proposed step size: 0.0005328386 New energy: -10089.7013531737 LBFGS step = 0.000532839 Function value and RMS = -10089.7013531737 0.0006729839 after 1522 LBFGS steps Proposed step size: 0.0007854251 New energy: -10089.7013568841 LBFGS step = 0.000785425 Function value and RMS = -10089.7013568841 0.0009180124 after 1523 LBFGS steps Proposed step size: 0.0024804316 New energy: -10089.7013601605 LBFGS step = 0.002480432 Function value and RMS = -10089.7013601605 0.0018785604 after 1524 LBFGS steps Proposed step size: 0.0032095477 New energy: -10089.7013647612 LBFGS step = 0.003209548 Function value and RMS = -10089.7013647612 0.0010750161 after 1525 LBFGS steps Proposed step size: 0.0042437286 New energy: -10089.7013692968 LBFGS step = 0.004243729 Function value and RMS = -10089.7013692968 0.0008579799 after 1526 LBFGS steps Proposed step size: 0.0038937633 New energy: -10089.7013734234 LBFGS step = 0.003893763 Function value and RMS = -10089.7013734234 0.0012543225 after 1527 LBFGS steps Proposed step size: 0.0049666525 New energy: -10089.7013772205 LBFGS step = 0.004966652 Function value and RMS = -10089.7013772205 0.0017449132 after 1528 LBFGS steps Proposed step size: 0.0004142309 New energy: -10089.7013816079 LBFGS step = 0.000414231 Function value and RMS = -10089.7013816079 0.0010318951 after 1529 LBFGS steps Proposed step size: 0.0003745902 New energy: -10089.7013869612 LBFGS step = 0.000374590 Function value and RMS = -10089.7013869612 0.0010333467 after 1530 LBFGS steps Proposed step size: 0.0014788301 New energy: -10089.7013906632 LBFGS step = 0.001478830 Function value and RMS = -10089.7013906632 0.0012542466 after 1531 LBFGS steps Proposed step size: 0.0051946311 New energy: -10089.7013957603 LBFGS step = 0.005194631 Function value and RMS = -10089.7013957603 0.0019416177 after 1532 LBFGS steps Proposed step size: 0.0026044998 New energy: -10089.7014009031 LBFGS step = 0.002604500 Function value and RMS = -10089.7014009031 0.0010200504 after 1533 LBFGS steps Proposed step size: 0.0018019892 New energy: -10089.7014039271 LBFGS step = 0.001801989 Function value and RMS = -10089.7014039271 0.0009785424 after 1534 LBFGS steps Proposed step size: 0.0027964348 New energy: -10089.7014076849 LBFGS step = 0.002796435 Function value and RMS = -10089.7014076849 0.0011526620 after 1535 LBFGS steps Proposed step size: 0.0040895071 New energy: -10089.7014108617 LBFGS step = 0.004089507 Function value and RMS = -10089.7014108617 0.0022628592 after 1536 LBFGS steps Proposed step size: 0.0005233721 New energy: -10089.7014153320 LBFGS step = 0.000523372 Function value and RMS = -10089.7014153320 0.0009899056 after 1537 LBFGS steps Proposed step size: 0.0004271744 New energy: -10089.7014184464 LBFGS step = 0.000427174 Function value and RMS = -10089.7014184464 0.0008581143 after 1538 LBFGS steps Proposed step size: 0.0010018317 New energy: -10089.7014212394 LBFGS step = 0.001001832 Function value and RMS = -10089.7014212394 0.0010342824 after 1539 LBFGS steps Proposed step size: 0.0037279586 New energy: -10089.7014265088 LBFGS step = 0.003727959 Function value and RMS = -10089.7014265088 0.0020190220 after 1540 LBFGS steps Proposed step size: 0.0041024123 New energy: -10089.7014321210 LBFGS step = 0.004102412 Function value and RMS = -10089.7014321210 0.0011132235 after 1541 LBFGS steps Proposed step size: 0.0017519899 New energy: -10089.7014354831 LBFGS step = 0.001751990 Function value and RMS = -10089.7014354831 0.0008140819 after 1542 LBFGS steps Proposed step size: 0.0030884686 New energy: -10089.7014396098 LBFGS step = 0.003088469 Function value and RMS = -10089.7014396098 0.0013742130 after 1543 LBFGS steps Proposed step size: 0.0025486239 New energy: -10089.7014429765 LBFGS step = 0.002548624 Function value and RMS = -10089.7014429765 0.0014314644 after 1544 LBFGS steps Proposed step size: 0.0015497173 New energy: -10089.7014465947 LBFGS step = 0.001549717 Function value and RMS = -10089.7014465947 0.0011938678 after 1545 LBFGS steps Proposed step size: 0.0054925425 New energy: -10089.7014537239 LBFGS step = 0.005492542 Function value and RMS = -10089.7014537239 0.0019343639 after 1546 LBFGS steps Proposed step size: 0.0038252507 New energy: -10089.7014568979 LBFGS step = 0.003825251 Function value and RMS = -10089.7014568979 0.0018914660 after 1547 LBFGS steps Proposed step size: 0.0006737475 New energy: -10089.7014600188 LBFGS step = 0.000673748 Function value and RMS = -10089.7014600188 0.0010407454 after 1548 LBFGS steps Proposed step size: 0.0009916776 New energy: -10089.7014644137 LBFGS step = 0.000991678 Function value and RMS = -10089.7014644137 0.0008146582 after 1549 LBFGS steps Proposed step size: 0.0029875487 New energy: -10089.7014685171 LBFGS step = 0.002987549 Function value and RMS = -10089.7014685171 0.0011304841 after 1550 LBFGS steps Proposed step size: 0.0043820125 New energy: -10089.7014750168 LBFGS step = 0.004382013 Function value and RMS = -10089.7014750168 0.0014943066 after 1551 LBFGS steps Proposed step size: 0.0114260733 New energy: -10089.7014758540 LBFGS step = 0.011426073 Function value and RMS = -10089.7014758540 0.0030237301 after 1552 LBFGS steps Proposed step size: 0.0029214099 New energy: -10089.7014837665 LBFGS step = 0.002921410 Function value and RMS = -10089.7014837665 0.0008270703 after 1553 LBFGS steps Proposed step size: 0.0004897877 New energy: -10089.7014855007 LBFGS step = 0.000489788 Function value and RMS = -10089.7014855007 0.0007828719 after 1554 LBFGS steps Proposed step size: 0.0011978629 New energy: -10089.7014895445 LBFGS step = 0.001197863 Function value and RMS = -10089.7014895445 0.0011081656 after 1555 LBFGS steps Proposed step size: 0.0036626529 New energy: -10089.7014928432 LBFGS step = 0.003662653 Function value and RMS = -10089.7014928432 0.0024614454 after 1556 LBFGS steps Proposed step size: 0.0026068174 New energy: -10089.7014982272 LBFGS step = 0.002606817 Function value and RMS = -10089.7014982272 0.0011605666 after 1557 LBFGS steps Proposed step size: 0.0031434101 New energy: -10089.7015018873 LBFGS step = 0.003143410 Function value and RMS = -10089.7015018873 0.0008822862 after 1558 LBFGS steps Proposed step size: 0.0029110295 New energy: -10089.7015050128 LBFGS step = 0.002911029 Function value and RMS = -10089.7015050128 0.0009996042 after 1559 LBFGS steps Proposed step size: 0.0038692062 New energy: -10089.7015097393 LBFGS step = 0.003869206 Function value and RMS = -10089.7015097393 0.0013463375 after 1560 LBFGS steps Proposed step size: 0.0051558046 New energy: -10089.7015123591 LBFGS step = 0.005155805 Function value and RMS = -10089.7015123591 0.0020075046 after 1561 LBFGS steps Proposed step size: 0.0011898692 New energy: -10089.7015165072 LBFGS step = 0.001189869 Function value and RMS = -10089.7015165072 0.0008136574 after 1562 LBFGS steps Proposed step size: 0.0007228720 New energy: -10089.7015188774 LBFGS step = 0.000722872 Function value and RMS = -10089.7015188774 0.0008628498 after 1563 LBFGS steps Proposed step size: 0.0006708759 New energy: -10089.7015221175 LBFGS step = 0.000670876 Function value and RMS = -10089.7015221175 0.0011188689 after 1564 LBFGS steps Proposed step size: 0.0036592387 New energy: -10089.7015275881 LBFGS step = 0.003659239 Function value and RMS = -10089.7015275881 0.0017782332 after 1565 LBFGS steps Proposed step size: 0.0060560999 New energy: -10089.7015322046 LBFGS step = 0.006056100 Function value and RMS = -10089.7015322046 0.0016405967 after 1566 LBFGS steps Proposed step size: 0.0014843490 New energy: -10089.7015362820 LBFGS step = 0.001484349 Function value and RMS = -10089.7015362820 0.0008747277 after 1567 LBFGS steps Proposed step size: 0.0029351048 New energy: -10089.7015404617 LBFGS step = 0.002935105 Function value and RMS = -10089.7015404617 0.0010620373 after 1568 LBFGS steps Proposed step size: 0.0019786274 New energy: -10089.7015436701 LBFGS step = 0.001978627 Function value and RMS = -10089.7015436701 0.0012431158 after 1569 LBFGS steps Proposed step size: 0.0050728868 New energy: -10089.7015467314 LBFGS step = 0.005072887 Function value and RMS = -10089.7015467314 0.0025200574 after 1570 LBFGS steps Proposed step size: 0.0002788107 New energy: -10089.7015524069 LBFGS step = 0.000278811 Function value and RMS = -10089.7015524069 0.0009050132 after 1571 LBFGS steps Proposed step size: 0.0003807645 New energy: -10089.7015544772 LBFGS step = 0.000380765 Function value and RMS = -10089.7015544772 0.0008621956 after 1572 LBFGS steps Proposed step size: 0.0009409700 New energy: -10089.7015581587 LBFGS step = 0.000940970 Function value and RMS = -10089.7015581587 0.0011589642 after 1573 LBFGS steps Proposed step size: 0.0037083954 New energy: -10089.7015622472 LBFGS step = 0.003708395 Function value and RMS = -10089.7015622472 0.0018396913 after 1574 LBFGS steps Proposed step size: 0.0035643781 New energy: -10089.7015666971 LBFGS step = 0.003564378 Function value and RMS = -10089.7015666971 0.0010738728 after 1575 LBFGS steps Proposed step size: 0.0035837872 New energy: -10089.7015704885 LBFGS step = 0.003583787 Function value and RMS = -10089.7015704885 0.0008560479 after 1576 LBFGS steps Proposed step size: 0.0037086421 New energy: -10089.7015740061 LBFGS step = 0.003708642 Function value and RMS = -10089.7015740061 0.0013616604 after 1577 LBFGS steps Proposed step size: 0.0025816725 New energy: -10089.7015776141 LBFGS step = 0.002581673 Function value and RMS = -10089.7015776141 0.0013853007 after 1578 LBFGS steps Proposed step size: 0.0015329532 New energy: -10089.7015820500 LBFGS step = 0.001532953 Function value and RMS = -10089.7015820500 0.0011044975 after 1579 LBFGS steps Proposed step size: 0.0027749307 New energy: -10089.7015859308 LBFGS step = 0.002774931 Function value and RMS = -10089.7015859308 0.0022443066 after 1580 LBFGS steps Proposed step size: 0.0004380118 New energy: -10089.7015907289 LBFGS step = 0.000438012 Function value and RMS = -10089.7015907289 0.0010771843 after 1581 LBFGS steps Proposed step size: 0.0005950058 New energy: -10089.7015933609 LBFGS step = 0.000595006 Function value and RMS = -10089.7015933609 0.0010185575 after 1582 LBFGS steps Proposed step size: 0.0035510448 New energy: -10089.7015992096 LBFGS step = 0.003551045 Function value and RMS = -10089.7015992096 0.0011964220 after 1583 LBFGS steps Proposed step size: 0.0055822763 New energy: -10089.7016004613 LBFGS step = 0.005582276 Function value and RMS = -10089.7016004613 0.0029154840 after 1584 LBFGS steps Proposed step size: 0.0006655781 New energy: -10089.7016061042 LBFGS step = 0.000665578 Function value and RMS = -10089.7016061042 0.0011696133 after 1585 LBFGS steps Proposed step size: 0.0015803405 New energy: -10089.7016093852 LBFGS step = 0.001580340 Function value and RMS = -10089.7016093852 0.0008485385 after 1586 LBFGS steps Proposed step size: 0.0027652223 New energy: -10089.7016135547 LBFGS step = 0.002765222 Function value and RMS = -10089.7016135547 0.0011490857 after 1587 LBFGS steps Proposed step size: 0.0028833425 New energy: -10089.7016189266 LBFGS step = 0.002883343 Function value and RMS = -10089.7016189266 0.0012346954 after 1588 LBFGS steps Proposed step size: 0.0107997079 New energy: -10089.7016105009 LBFGS step = 0.010799708 Function value and RMS = -10089.7016105009 0.0052740709 after 1589 LBFGS steps Proposed step size: 0.0043590554 New energy: -10089.7016279344 LBFGS step = 0.004359055 Function value and RMS = -10089.7016279344 0.0010646939 after 1590 LBFGS steps Proposed step size: 0.0004342756 New energy: -10089.7016300503 LBFGS step = 0.000434276 Function value and RMS = -10089.7016300503 0.0007559251 after 1591 LBFGS steps Proposed step size: 0.0013357641 New energy: -10089.7016343595 LBFGS step = 0.001335764 Function value and RMS = -10089.7016343595 0.0009369601 after 1592 LBFGS steps Proposed step size: 0.0019953462 New energy: -10089.7016375810 LBFGS step = 0.001995346 Function value and RMS = -10089.7016375810 0.0015755027 after 1593 LBFGS steps Proposed step size: 0.0032438014 New energy: -10089.7016418381 LBFGS step = 0.003243801 Function value and RMS = -10089.7016418381 0.0010073168 after 1594 LBFGS steps Proposed step size: 0.0034450458 New energy: -10089.7016460299 LBFGS step = 0.003445046 Function value and RMS = -10089.7016460299 0.0008380628 after 1595 LBFGS steps Proposed step size: 0.0022543174 New energy: -10089.7016485585 LBFGS step = 0.002254317 Function value and RMS = -10089.7016485585 0.0017541913 after 1596 LBFGS steps Proposed step size: 0.0005375501 New energy: -10089.7016516533 LBFGS step = 0.000537550 Function value and RMS = -10089.7016516533 0.0009573386 after 1597 LBFGS steps Proposed step size: 0.0003478223 New energy: -10089.7016548235 LBFGS step = 0.000347822 Function value and RMS = -10089.7016548235 0.0009009741 after 1598 LBFGS steps Proposed step size: 0.0009126184 New energy: -10089.7016578596 LBFGS step = 0.000912618 Function value and RMS = -10089.7016578596 0.0010691571 after 1599 LBFGS steps Proposed step size: 0.0034803602 New energy: -10089.7016618839 LBFGS step = 0.003480360 Function value and RMS = -10089.7016618839 0.0016302607 after 1600 LBFGS steps Proposed step size: 0.0039349051 New energy: -10089.7016664064 LBFGS step = 0.003934905 Function value and RMS = -10089.7016664064 0.0010457452 after 1601 LBFGS steps Proposed step size: 0.0017584023 New energy: -10089.7016694974 LBFGS step = 0.001758402 Function value and RMS = -10089.7016694974 0.0007971264 after 1602 LBFGS steps Proposed step size: 0.0023955961 New energy: -10089.7016731044 LBFGS step = 0.002395596 Function value and RMS = -10089.7016731044 0.0011171113 after 1603 LBFGS steps Proposed step size: 0.0019546593 New energy: -10089.7016759468 LBFGS step = 0.001954659 Function value and RMS = -10089.7016759468 0.0012848509 after 1604 LBFGS steps Proposed step size: 0.0018572634 New energy: -10089.7016797448 LBFGS step = 0.001857263 Function value and RMS = -10089.7016797448 0.0010756352 after 1605 LBFGS steps Proposed step size: 0.0046634436 New energy: -10089.7016845467 LBFGS step = 0.004663444 Function value and RMS = -10089.7016845467 0.0017515367 after 1606 LBFGS steps Proposed step size: 0.0010727378 New energy: -10089.7016880913 LBFGS step = 0.001072738 Function value and RMS = -10089.7016880913 0.0011602106 after 1607 LBFGS steps Proposed step size: 0.0007704884 New energy: -10089.7016907297 LBFGS step = 0.000770488 Function value and RMS = -10089.7016907297 0.0010547652 after 1608 LBFGS steps Proposed step size: 0.0027058459 New energy: -10089.7016959591 LBFGS step = 0.002705846 Function value and RMS = -10089.7016959591 0.0011857106 after 1609 LBFGS steps Proposed step size: 0.0035356705 New energy: -10089.7016988620 LBFGS step = 0.003535671 Function value and RMS = -10089.7016988620 0.0019116550 after 1610 LBFGS steps Proposed step size: 0.0014855907 New energy: -10089.7017023899 LBFGS step = 0.001485591 Function value and RMS = -10089.7017023899 0.0010749652 after 1611 LBFGS steps Proposed step size: 0.0018360033 New energy: -10089.7017058637 LBFGS step = 0.001836003 Function value and RMS = -10089.7017058637 0.0008490741 after 1612 LBFGS steps Proposed step size: 0.0014732445 New energy: -10089.7017083094 LBFGS step = 0.001473245 Function value and RMS = -10089.7017083094 0.0010045853 after 1613 LBFGS steps Proposed step size: 0.0038103887 New energy: -10089.7017130367 LBFGS step = 0.003810389 Function value and RMS = -10089.7017130367 0.0015375006 after 1614 LBFGS steps Proposed step size: 0.0044696404 New energy: -10089.7017165134 LBFGS step = 0.004469640 Function value and RMS = -10089.7017165134 0.0016735048 after 1615 LBFGS steps Proposed step size: 0.0001397777 New energy: -10089.7017198522 LBFGS step = 0.000139778 Function value and RMS = -10089.7017198522 0.0008480720 after 1616 LBFGS steps Proposed step size: 0.0009435023 New energy: -10089.7017229721 LBFGS step = 0.000943502 Function value and RMS = -10089.7017229721 0.0009022893 after 1617 LBFGS steps Proposed step size: 0.0017262197 New energy: -10089.7017256431 LBFGS step = 0.001726220 Function value and RMS = -10089.7017256431 0.0010797160 after 1618 LBFGS steps Proposed step size: 0.0057595114 New energy: -10089.7017285004 LBFGS step = 0.005759511 Function value and RMS = -10089.7017285004 0.0026390910 after 1619 LBFGS steps Proposed step size: 0.0021990109 New energy: -10089.7017341405 LBFGS step = 0.002199011 Function value and RMS = -10089.7017341405 0.0009578030 after 1620 LBFGS steps Proposed step size: 0.0008965390 New energy: -10089.7017364232 LBFGS step = 0.000896539 Function value and RMS = -10089.7017364232 0.0008118587 after 1621 LBFGS steps Proposed step size: 0.0021802878 New energy: -10089.7017398803 LBFGS step = 0.002180288 Function value and RMS = -10089.7017398803 0.0010701865 after 1622 LBFGS steps Proposed step size: 0.0035283224 New energy: -10089.7017443208 LBFGS step = 0.003528322 Function value and RMS = -10089.7017443208 0.0015486621 after 1623 LBFGS steps Proposed step size: 0.0050785930 New energy: -10089.7017497057 LBFGS step = 0.005078593 Function value and RMS = -10089.7017497057 0.0013038100 after 1624 LBFGS steps Proposed step size: 0.0019589438 New energy: -10089.7017539991 LBFGS step = 0.001958944 Function value and RMS = -10089.7017539991 0.0009632926 after 1625 LBFGS steps Proposed step size: 0.0022184571 New energy: -10089.7017579023 LBFGS step = 0.002218457 Function value and RMS = -10089.7017579023 0.0011828089 after 1626 LBFGS steps Proposed step size: 0.0012657369 New energy: -10089.7017609142 LBFGS step = 0.001265737 Function value and RMS = -10089.7017609142 0.0011943376 after 1627 LBFGS steps Proposed step size: 0.0025980138 New energy: -10089.7017654916 LBFGS step = 0.002598014 Function value and RMS = -10089.7017654916 0.0011124039 after 1628 LBFGS steps Proposed step size: 0.0059124466 New energy: -10089.7017690865 LBFGS step = 0.005912447 Function value and RMS = -10089.7017690865 0.0024358297 after 1629 LBFGS steps Proposed step size: 0.0016512664 New energy: -10089.7017740719 LBFGS step = 0.001651266 Function value and RMS = -10089.7017740719 0.0009982952 after 1630 LBFGS steps Proposed step size: 0.0005188821 New energy: -10089.7017762698 LBFGS step = 0.000518882 Function value and RMS = -10089.7017762698 0.0009076327 after 1631 LBFGS steps Proposed step size: 0.0022754982 New energy: -10089.7017809451 LBFGS step = 0.002275498 Function value and RMS = -10089.7017809451 0.0011592272 after 1632 LBFGS steps Proposed step size: 0.0035742041 New energy: -10089.7017852962 LBFGS step = 0.003574204 Function value and RMS = -10089.7017852962 0.0019574834 after 1633 LBFGS steps Proposed step size: 0.0032946245 New energy: -10089.7017906094 LBFGS step = 0.003294624 Function value and RMS = -10089.7017906094 0.0011754712 after 1634 LBFGS steps Proposed step size: 0.0033613738 New energy: -10089.7017957000 LBFGS step = 0.003361374 Function value and RMS = -10089.7017957000 0.0009405819 after 1635 LBFGS steps Proposed step size: 0.0034020390 New energy: -10089.7018000409 LBFGS step = 0.003402039 Function value and RMS = -10089.7018000409 0.0014623205 after 1636 LBFGS steps Proposed step size: 0.0032936703 New energy: -10089.7018042272 LBFGS step = 0.003293670 Function value and RMS = -10089.7018042272 0.0013684855 after 1637 LBFGS steps Proposed step size: 0.0015852471 New energy: -10089.7018081807 LBFGS step = 0.001585247 Function value and RMS = -10089.7018081807 0.0010150805 after 1638 LBFGS steps Proposed step size: 0.0031040343 New energy: -10089.7018131474 LBFGS step = 0.003104034 Function value and RMS = -10089.7018131474 0.0014233811 after 1639 LBFGS steps Proposed step size: 0.0018416365 New energy: -10089.7018165812 LBFGS step = 0.001841636 Function value and RMS = -10089.7018165812 0.0012917750 after 1640 LBFGS steps Proposed step size: 0.0013683661 New energy: -10089.7018194972 LBFGS step = 0.001368366 Function value and RMS = -10089.7018194972 0.0011008650 after 1641 LBFGS steps Proposed step size: 0.0048181920 New energy: -10089.7018242693 LBFGS step = 0.004818192 Function value and RMS = -10089.7018242693 0.0018532384 after 1642 LBFGS steps Proposed step size: 0.0019401571 New energy: -10089.7018276006 LBFGS step = 0.001940157 Function value and RMS = -10089.7018276006 0.0012154823 after 1643 LBFGS steps Proposed step size: 0.0001309081 New energy: -10089.7018293384 LBFGS step = 0.000130908 Function value and RMS = -10089.7018293384 0.0009509525 after 1644 LBFGS steps Proposed step size: 0.0024975682 New energy: -10089.7018351285 LBFGS step = 0.002497568 Function value and RMS = -10089.7018351285 0.0009647606 after 1645 LBFGS steps Proposed step size: 0.0032735082 New energy: -10089.7018371737 LBFGS step = 0.003273508 Function value and RMS = -10089.7018371737 0.0019553797 after 1646 LBFGS steps Proposed step size: 0.0010763653 New energy: -10089.7018403523 LBFGS step = 0.001076365 Function value and RMS = -10089.7018403523 0.0010627132 after 1647 LBFGS steps Proposed step size: 0.0025613737 New energy: -10089.7018439732 LBFGS step = 0.002561374 Function value and RMS = -10089.7018439732 0.0008112388 after 1648 LBFGS steps Proposed step size: 0.0019581398 New energy: -10089.7018464655 LBFGS step = 0.001958140 Function value and RMS = -10089.7018464655 0.0008987725 after 1649 LBFGS steps Proposed step size: 0.0035908196 New energy: -10089.7018515654 LBFGS step = 0.003590820 Function value and RMS = -10089.7018515654 0.0013479930 after 1650 LBFGS steps Proposed step size: 0.0055358928 New energy: -10089.7018530006 LBFGS step = 0.005535893 Function value and RMS = -10089.7018530006 0.0024440595 after 1651 LBFGS steps Proposed step size: 0.0015003097 New energy: -10089.7018583175 LBFGS step = 0.001500310 Function value and RMS = -10089.7018583175 0.0007826114 after 1652 LBFGS steps Proposed step size: 0.0004426277 New energy: -10089.7018602109 LBFGS step = 0.000442628 Function value and RMS = -10089.7018602109 0.0007383010 after 1653 LBFGS steps Proposed step size: 0.0009264020 New energy: -10089.7018636232 LBFGS step = 0.000926402 Function value and RMS = -10089.7018636232 0.0010363809 after 1654 LBFGS steps Proposed step size: 0.0030070812 New energy: -10089.7018666258 LBFGS step = 0.003007081 Function value and RMS = -10089.7018666258 0.0022052442 after 1655 LBFGS steps Proposed step size: 0.0025078051 New energy: -10089.7018712722 LBFGS step = 0.002507805 Function value and RMS = -10089.7018712722 0.0009921218 after 1656 LBFGS steps Proposed step size: 0.0027034031 New energy: -10089.7018740531 LBFGS step = 0.002703403 Function value and RMS = -10089.7018740531 0.0008111710 after 1657 LBFGS steps Proposed step size: 0.0030775125 New energy: -10089.7018771395 LBFGS step = 0.003077513 Function value and RMS = -10089.7018771395 0.0009561892 after 1658 LBFGS steps Proposed step size: 0.0046512462 New energy: -10089.7018811051 LBFGS step = 0.004651246 Function value and RMS = -10089.7018811051 0.0019005536 after 1659 LBFGS steps Proposed step size: 0.0031395498 New energy: -10089.7018857766 LBFGS step = 0.003139550 Function value and RMS = -10089.7018857766 0.0010539324 after 1660 LBFGS steps Proposed step size: 0.0004565162 New energy: -10089.7018889757 LBFGS step = 0.000456516 Function value and RMS = -10089.7018889757 0.0008159134 after 1661 LBFGS steps Proposed step size: 0.0011720035 New energy: -10089.7018928053 LBFGS step = 0.001172004 Function value and RMS = -10089.7018928053 0.0010669640 after 1662 LBFGS steps Proposed step size: 0.0027204509 New energy: -10089.7018947545 LBFGS step = 0.002720451 Function value and RMS = -10089.7018947545 0.0020248341 after 1663 LBFGS steps Proposed step size: 0.0009687807 New energy: -10089.7018981129 LBFGS step = 0.000968781 Function value and RMS = -10089.7018981129 0.0010060371 after 1664 LBFGS steps Proposed step size: 0.0026267307 New energy: -10089.7019012133 LBFGS step = 0.002626731 Function value and RMS = -10089.7019012133 0.0008288452 after 1665 LBFGS steps Proposed step size: 0.0026862069 New energy: -10089.7019037912 LBFGS step = 0.002686207 Function value and RMS = -10089.7019037912 0.0009799770 after 1666 LBFGS steps Proposed step size: 0.0044928086 New energy: -10089.7019090066 LBFGS step = 0.004492809 Function value and RMS = -10089.7019090066 0.0010769311 after 1667 LBFGS steps Proposed step size: 0.0080919850 New energy: -10089.7018963890 LBFGS step = 0.008091985 Function value and RMS = -10089.7018963890 0.0057171070 after 1668 LBFGS steps Proposed step size: 0.0023391239 New energy: -10089.7019157866 LBFGS step = 0.002339124 Function value and RMS = -10089.7019157866 0.0009614762 after 1669 LBFGS steps Proposed step size: 0.0003664316 New energy: -10089.7019174388 LBFGS step = 0.000366432 Function value and RMS = -10089.7019174388 0.0006785589 after 1670 LBFGS steps Proposed step size: 0.0008863689 New energy: -10089.7019211156 LBFGS step = 0.000886369 Function value and RMS = -10089.7019211156 0.0008204469 after 1671 LBFGS steps Proposed step size: 0.0026755117 New energy: -10089.7019243436 LBFGS step = 0.002675512 Function value and RMS = -10089.7019243436 0.0011385033 after 1672 LBFGS steps Proposed step size: 0.0055477259 New energy: -10089.7019281723 LBFGS step = 0.005547726 Function value and RMS = -10089.7019281723 0.0013288243 after 1673 LBFGS steps Proposed step size: 0.0014183251 New energy: -10089.7019313928 LBFGS step = 0.001418325 Function value and RMS = -10089.7019313928 0.0008107923 after 1674 LBFGS steps Proposed step size: 0.0013011823 New energy: -10089.7019338012 LBFGS step = 0.001301182 Function value and RMS = -10089.7019338012 0.0008580216 after 1675 LBFGS steps Proposed step size: 0.0015346364 New energy: -10089.7019363288 LBFGS step = 0.001534636 Function value and RMS = -10089.7019363288 0.0010954954 after 1676 LBFGS steps Proposed step size: 0.0027863339 New energy: -10089.7019394534 LBFGS step = 0.002786334 Function value and RMS = -10089.7019394534 0.0012976859 after 1677 LBFGS steps Proposed step size: 0.0010271762 New energy: -10089.7019419065 LBFGS step = 0.001027176 Function value and RMS = -10089.7019419065 0.0007885157 after 1678 LBFGS steps Proposed step size: 0.0010300830 New energy: -10089.7019443363 LBFGS step = 0.001030083 Function value and RMS = -10089.7019443363 0.0008428762 after 1679 LBFGS steps Proposed step size: 0.0016129225 New energy: -10089.7019468900 LBFGS step = 0.001612923 Function value and RMS = -10089.7019468900 0.0010395659 after 1680 LBFGS steps Proposed step size: 0.0050808166 New energy: -10089.7019500909 LBFGS step = 0.005080817 Function value and RMS = -10089.7019500909 0.0020940701 after 1681 LBFGS steps Proposed step size: 0.0014279639 New energy: -10089.7019543918 LBFGS step = 0.001427964 Function value and RMS = -10089.7019543918 0.0009344792 after 1682 LBFGS steps Proposed step size: 0.0009585659 New energy: -10089.7019566754 LBFGS step = 0.000958566 Function value and RMS = -10089.7019566754 0.0008476140 after 1683 LBFGS steps Proposed step size: 0.0019310021 New energy: -10089.7019597460 LBFGS step = 0.001931002 Function value and RMS = -10089.7019597460 0.0009960606 after 1684 LBFGS steps Proposed step size: 0.0036905648 New energy: -10089.7019629171 LBFGS step = 0.003690565 Function value and RMS = -10089.7019629171 0.0019815149 after 1685 LBFGS steps Proposed step size: 0.0025355751 New energy: -10089.7019671472 LBFGS step = 0.002535575 Function value and RMS = -10089.7019671472 0.0010017482 after 1686 LBFGS steps Proposed step size: 0.0017270414 New energy: -10089.7019699058 LBFGS step = 0.001727041 Function value and RMS = -10089.7019699058 0.0007610446 after 1687 LBFGS steps Proposed step size: 0.0018980994 New energy: -10089.7019726112 LBFGS step = 0.001898099 Function value and RMS = -10089.7019726112 0.0009783368 after 1688 LBFGS steps Proposed step size: 0.0035656262 New energy: -10089.7019754127 LBFGS step = 0.003565626 Function value and RMS = -10089.7019754127 0.0016856521 after 1689 LBFGS steps Proposed step size: 0.0020289680 New energy: -10089.7019788753 LBFGS step = 0.002028968 Function value and RMS = -10089.7019788753 0.0010316154 after 1690 LBFGS steps Proposed step size: 0.0019854470 New energy: -10089.7019822197 LBFGS step = 0.001985447 Function value and RMS = -10089.7019822197 0.0007627700 after 1691 LBFGS steps Proposed step size: 0.0019333926 New energy: -10089.7019845285 LBFGS step = 0.001933393 Function value and RMS = -10089.7019845285 0.0009506031 after 1692 LBFGS steps Proposed step size: 0.0030903484 New energy: -10089.7019874873 LBFGS step = 0.003090348 Function value and RMS = -10089.7019874873 0.0015035618 after 1693 LBFGS steps Proposed step size: 0.0020038554 New energy: -10089.7019908698 LBFGS step = 0.002003855 Function value and RMS = -10089.7019908698 0.0009635060 after 1694 LBFGS steps Proposed step size: 0.0026913395 New energy: -10089.7019945178 LBFGS step = 0.002691339 Function value and RMS = -10089.7019945178 0.0008716280 after 1695 LBFGS steps Proposed step size: 0.0018046114 New energy: -10089.7019969523 LBFGS step = 0.001804611 Function value and RMS = -10089.7019969523 0.0011397431 after 1696 LBFGS steps Proposed step size: 0.0024728564 New energy: -10089.7020005835 LBFGS step = 0.002472856 Function value and RMS = -10089.7020005835 0.0010741012 after 1697 LBFGS steps Proposed step size: 0.0034917838 New energy: -10089.7020044336 LBFGS step = 0.003491784 Function value and RMS = -10089.7020044336 0.0014837722 after 1698 LBFGS steps Proposed step size: 0.0021207040 New energy: -10089.7020078180 LBFGS step = 0.002120704 Function value and RMS = -10089.7020078180 0.0009550986 after 1699 LBFGS steps Proposed step size: 0.0000664869 New energy: -10089.7020097775 LBFGS step = 0.000066487 Function value and RMS = -10089.7020097775 0.0007923245 after 1700 LBFGS steps Proposed step size: 0.0008654680 New energy: -10089.7020131433 LBFGS step = 0.000865468 Function value and RMS = -10089.7020131433 0.0010132665 after 1701 LBFGS steps Proposed step size: 0.0025261966 New energy: -10089.7020155042 LBFGS step = 0.002526197 Function value and RMS = -10089.7020155042 0.0016773878 after 1702 LBFGS steps Proposed step size: 0.0009256795 New energy: -10089.7020179695 LBFGS step = 0.000925679 Function value and RMS = -10089.7020179695 0.0009124860 after 1703 LBFGS steps Proposed step size: 0.0024364217 New energy: -10089.7020209525 LBFGS step = 0.002436422 Function value and RMS = -10089.7020209525 0.0007394674 after 1704 LBFGS steps Proposed step size: 0.0013951405 New energy: -10089.7020227695 LBFGS step = 0.001395140 Function value and RMS = -10089.7020227695 0.0008203807 after 1705 LBFGS steps Proposed step size: 0.0042352107 New energy: -10089.7020250531 LBFGS step = 0.004235211 Function value and RMS = -10089.7020250531 0.0025019138 after 1706 LBFGS steps Proposed step size: 0.0011278077 New energy: -10089.7020296818 LBFGS step = 0.001127808 Function value and RMS = -10089.7020296818 0.0008100839 after 1707 LBFGS steps Proposed step size: 0.0002911629 New energy: -10089.7020314969 LBFGS step = 0.000291163 Function value and RMS = -10089.7020314969 0.0006700779 after 1708 LBFGS steps Proposed step size: 0.0006464292 New energy: -10089.7020344222 LBFGS step = 0.000646429 Function value and RMS = -10089.7020344222 0.0008570583 after 1709 LBFGS steps Proposed step size: 0.0022745009 New energy: -10089.7020378262 LBFGS step = 0.002274501 Function value and RMS = -10089.7020378262 0.0013348663 after 1710 LBFGS steps Proposed step size: 0.0040321790 New energy: -10089.7020418691 LBFGS step = 0.004032179 Function value and RMS = -10089.7020418691 0.0010960792 after 1711 LBFGS steps Proposed step size: 0.0019222170 New energy: -10089.7020450654 LBFGS step = 0.001922217 Function value and RMS = -10089.7020450654 0.0007776300 after 1712 LBFGS steps Proposed step size: 0.0026590910 New energy: -10089.7020485010 LBFGS step = 0.002659091 Function value and RMS = -10089.7020485010 0.0009771167 after 1713 LBFGS steps Proposed step size: 0.0019153180 New energy: -10089.7020510091 LBFGS step = 0.001915318 Function value and RMS = -10089.7020510091 0.0014366495 after 1714 LBFGS steps Proposed step size: 0.0012513730 New energy: -10089.7020541271 LBFGS step = 0.001251373 Function value and RMS = -10089.7020541271 0.0009932761 after 1715 LBFGS steps Proposed step size: 0.0022501888 New energy: -10089.7020582464 LBFGS step = 0.002250189 Function value and RMS = -10089.7020582464 0.0010301775 after 1716 LBFGS steps Proposed step size: 0.0013184352 New energy: -10089.7020605346 LBFGS step = 0.001318435 Function value and RMS = -10089.7020605346 0.0011858326 after 1717 LBFGS steps Proposed step size: 0.0011437164 New energy: -10089.7020631330 LBFGS step = 0.001143716 Function value and RMS = -10089.7020631330 0.0010309974 after 1718 LBFGS steps Proposed step size: 0.0049260961 New energy: -10089.7020677151 LBFGS step = 0.004926096 Function value and RMS = -10089.7020677151 0.0018965654 after 1719 LBFGS steps Proposed step size: 0.0019850378 New energy: -10089.7020713622 LBFGS step = 0.001985038 Function value and RMS = -10089.7020713622 0.0011995030 after 1720 LBFGS steps Proposed step size: 0.0001547526 New energy: -10089.7020733282 LBFGS step = 0.000154753 Function value and RMS = -10089.7020733282 0.0009046428 after 1721 LBFGS steps Proposed step size: 0.0019568098 New energy: -10089.7020784598 LBFGS step = 0.001956810 Function value and RMS = -10089.7020784598 0.0008093710 after 1722 LBFGS steps Proposed step size: 0.0031950438 New energy: -10089.7020805888 LBFGS step = 0.003195044 Function value and RMS = -10089.7020805888 0.0018818984 after 1723 LBFGS steps Proposed step size: 0.0009600686 New energy: -10089.7020836184 LBFGS step = 0.000960069 Function value and RMS = -10089.7020836184 0.0010271900 after 1724 LBFGS steps Proposed step size: 0.0020440302 New energy: -10089.7020869581 LBFGS step = 0.002044030 Function value and RMS = -10089.7020869581 0.0007631262 after 1725 LBFGS steps Proposed step size: 0.0020138457 New energy: -10089.7020895230 LBFGS step = 0.002013846 Function value and RMS = -10089.7020895230 0.0008772332 after 1726 LBFGS steps Proposed step size: 0.0037336515 New energy: -10089.7020931253 LBFGS step = 0.003733652 Function value and RMS = -10089.7020931253 0.0017249163 after 1727 LBFGS steps Proposed step size: 0.0030621440 New energy: -10089.7020969866 LBFGS step = 0.003062144 Function value and RMS = -10089.7020969866 0.0008711561 after 1728 LBFGS steps Proposed step size: 0.0002015902 New energy: -10089.7020993214 LBFGS step = 0.000201590 Function value and RMS = -10089.7020993214 0.0007056172 after 1729 LBFGS steps Proposed step size: 0.0012407392 New energy: -10089.7021030290 LBFGS step = 0.001240739 Function value and RMS = -10089.7021030290 0.0012306123 after 1730 LBFGS steps Proposed step size: 0.0022266104 New energy: -10089.7021052716 LBFGS step = 0.002226610 Function value and RMS = -10089.7021052716 0.0016068554 after 1731 LBFGS steps Proposed step size: 0.0008162034 New energy: -10089.7021079501 LBFGS step = 0.000816203 Function value and RMS = -10089.7021079501 0.0009457367 after 1732 LBFGS steps Proposed step size: 0.0031271731 New energy: -10089.7021117155 LBFGS step = 0.003127173 Function value and RMS = -10089.7021117155 0.0008124422 after 1733 LBFGS steps Proposed step size: 0.0016875766 New energy: -10089.7021139609 LBFGS step = 0.001687577 Function value and RMS = -10089.7021139609 0.0009004145 after 1734 LBFGS steps Proposed step size: 0.0051839978 New energy: -10089.7021138510 LBFGS step = 0.005183998 Function value and RMS = -10089.7021138510 0.0033446467 after 1735 LBFGS steps Proposed step size: 0.0003748319 New energy: -10089.7021210147 LBFGS step = 0.000374832 Function value and RMS = -10089.7021210147 0.0007748445 after 1736 LBFGS steps Proposed step size: 0.0003827991 New energy: -10089.7021222804 LBFGS step = 0.000382799 Function value and RMS = -10089.7021222804 0.0005890632 after 1737 LBFGS steps Proposed step size: 0.0005950168 New energy: -10089.7021248499 LBFGS step = 0.000595017 Function value and RMS = -10089.7021248499 0.0007608471 after 1738 LBFGS steps Proposed step size: 0.0019386816 New energy: -10089.7021276709 LBFGS step = 0.001938682 Function value and RMS = -10089.7021276709 0.0012016954 after 1739 LBFGS steps Proposed step size: 0.0032283896 New energy: -10089.7021306586 LBFGS step = 0.003228390 Function value and RMS = -10089.7021306586 0.0009591021 after 1740 LBFGS steps Proposed step size: 0.0016245594 New energy: -10089.7021329254 LBFGS step = 0.001624559 Function value and RMS = -10089.7021329254 0.0006866492 after 1741 LBFGS steps Proposed step size: 0.0025927307 New energy: -10089.7021356616 LBFGS step = 0.002592731 Function value and RMS = -10089.7021356616 0.0008931165 after 1742 LBFGS steps Proposed step size: 0.0016145474 New energy: -10089.7021379275 LBFGS step = 0.001614547 Function value and RMS = -10089.7021379275 0.0011712080 after 1743 LBFGS steps Proposed step size: 0.0016760446 New energy: -10089.7021409506 LBFGS step = 0.001676045 Function value and RMS = -10089.7021409506 0.0009043580 after 1744 LBFGS steps Proposed step size: 0.0030834048 New energy: -10089.7021439690 LBFGS step = 0.003083405 Function value and RMS = -10089.7021439690 0.0016533751 after 1745 LBFGS steps Proposed step size: 0.0008689601 New energy: -10089.7021469427 LBFGS step = 0.000868960 Function value and RMS = -10089.7021469427 0.0008849105 after 1746 LBFGS steps Proposed step size: 0.0003053583 New energy: -10089.7021486992 LBFGS step = 0.000305358 Function value and RMS = -10089.7021486992 0.0007900012 after 1747 LBFGS steps Proposed step size: 0.0025678070 New energy: -10089.7021525493 LBFGS step = 0.002567807 Function value and RMS = -10089.7021525493 0.0010824183 after 1748 LBFGS steps Proposed step size: 0.0035504341 New energy: -10089.7021532375 LBFGS step = 0.003550434 Function value and RMS = -10089.7021532375 0.0021994222 after 1749 LBFGS steps Proposed step size: 0.0001377393 New energy: -10089.7021565698 LBFGS step = 0.000137739 Function value and RMS = -10089.7021565698 0.0008752802 after 1750 LBFGS steps Proposed step size: 0.0010436249 New energy: -10089.7021584269 LBFGS step = 0.001043625 Function value and RMS = -10089.7021584269 0.0006285088 after 1751 LBFGS steps Proposed step size: 0.0020285045 New energy: -10089.7021611296 LBFGS step = 0.002028504 Function value and RMS = -10089.7021611296 0.0008563551 after 1752 LBFGS steps Proposed step size: 0.0022740532 New energy: -10089.7021644264 LBFGS step = 0.002274053 Function value and RMS = -10089.7021644264 0.0009110327 after 1753 LBFGS steps Proposed step size: 0.0062049461 New energy: -10089.7021587947 LBFGS step = 0.006204946 Function value and RMS = -10089.7021587947 0.0043138961 after 1754 LBFGS steps Proposed step size: 0.0018095812 New energy: -10089.7021697639 LBFGS step = 0.001809581 Function value and RMS = -10089.7021697639 0.0007646025 after 1755 LBFGS steps Proposed step size: 0.0001081442 New energy: -10089.7021709820 LBFGS step = 0.000108144 Function value and RMS = -10089.7021709820 0.0005587633 after 1756 LBFGS steps Proposed step size: 0.0012677196 New energy: -10089.7021736884 LBFGS step = 0.001267720 Function value and RMS = -10089.7021736884 0.0007066401 after 1757 LBFGS steps Proposed step size: 0.0018705685 New energy: -10089.7021762840 LBFGS step = 0.001870569 Function value and RMS = -10089.7021762840 0.0010197194 after 1758 LBFGS steps Proposed step size: 0.0047068289 New energy: -10089.7021793807 LBFGS step = 0.004706829 Function value and RMS = -10089.7021793807 0.0010531419 after 1759 LBFGS steps Proposed step size: 0.0009817961 New energy: -10089.7021817872 LBFGS step = 0.000981796 Function value and RMS = -10089.7021817872 0.0006803108 after 1760 LBFGS steps Proposed step size: 0.0010841995 New energy: -10089.7021841072 LBFGS step = 0.001084199 Function value and RMS = -10089.7021841072 0.0008203078 after 1761 LBFGS steps Proposed step size: 0.0018313463 New energy: -10089.7021864466 LBFGS step = 0.001831346 Function value and RMS = -10089.7021864466 0.0011357109 after 1762 LBFGS steps Proposed step size: 0.0030311911 New energy: -10089.7021896159 LBFGS step = 0.003031191 Function value and RMS = -10089.7021896159 0.0009599743 after 1763 LBFGS steps Proposed step size: 0.0015131555 New energy: -10089.7021918967 LBFGS step = 0.001513155 Function value and RMS = -10089.7021918967 0.0007707320 after 1764 LBFGS steps Proposed step size: 0.0018772140 New energy: -10089.7021942288 LBFGS step = 0.001877214 Function value and RMS = -10089.7021942288 0.0008014995 after 1765 LBFGS steps Proposed step size: 0.0016048353 New energy: -10089.7021964770 LBFGS step = 0.001604835 Function value and RMS = -10089.7021964770 0.0009651158 after 1766 LBFGS steps Proposed step size: 0.0027494370 New energy: -10089.7021997878 LBFGS step = 0.002749437 Function value and RMS = -10089.7021997878 0.0009635923 after 1767 LBFGS steps Proposed step size: 0.0026038885 New energy: -10089.7022025837 LBFGS step = 0.002603889 Function value and RMS = -10089.7022025837 0.0010797500 after 1768 LBFGS steps Proposed step size: 0.0012379365 New energy: -10089.7022049036 LBFGS step = 0.001237936 Function value and RMS = -10089.7022049036 0.0008301787 after 1769 LBFGS steps Proposed step size: 0.0015481981 New energy: -10089.7022078745 LBFGS step = 0.001548198 Function value and RMS = -10089.7022078745 0.0008376374 after 1770 LBFGS steps Proposed step size: 0.0024902246 New energy: -10089.7022104077 LBFGS step = 0.002490225 Function value and RMS = -10089.7022104077 0.0013049496 after 1771 LBFGS steps Proposed step size: 0.0018937155 New energy: -10089.7022130862 LBFGS step = 0.001893716 Function value and RMS = -10089.7022130862 0.0008307563 after 1772 LBFGS steps Proposed step size: 0.0019602638 New energy: -10089.7022156958 LBFGS step = 0.001960264 Function value and RMS = -10089.7022156958 0.0007762172 after 1773 LBFGS steps Proposed step size: 0.0017719042 New energy: -10089.7022178806 LBFGS step = 0.001771904 Function value and RMS = -10089.7022178806 0.0010579806 after 1774 LBFGS steps Proposed step size: 0.0018809647 New energy: -10089.7022204781 LBFGS step = 0.001880965 Function value and RMS = -10089.7022204781 0.0007942147 after 1775 LBFGS steps Proposed step size: 0.0015925210 New energy: -10089.7022231333 LBFGS step = 0.001592521 Function value and RMS = -10089.7022231333 0.0008040091 after 1776 LBFGS steps Proposed step size: 0.0019411588 New energy: -10089.7022251897 LBFGS step = 0.001941159 Function value and RMS = -10089.7022251897 0.0013085201 after 1777 LBFGS steps Proposed step size: 0.0006171298 New energy: -10089.7022273103 LBFGS step = 0.000617130 Function value and RMS = -10089.7022273103 0.0007726361 after 1778 LBFGS steps Proposed step size: 0.0011467903 New energy: -10089.7022295091 LBFGS step = 0.001146790 Function value and RMS = -10089.7022295091 0.0007109176 after 1779 LBFGS steps Proposed step size: 0.0016171248 New energy: -10089.7022315105 LBFGS step = 0.001617125 Function value and RMS = -10089.7022315105 0.0008586197 after 1780 LBFGS steps Proposed step size: 0.0034897505 New energy: -10089.7022333974 LBFGS step = 0.003489751 Function value and RMS = -10089.7022333974 0.0015698597 after 1781 LBFGS steps Proposed step size: 0.0006928361 New energy: -10089.7022357862 LBFGS step = 0.000692836 Function value and RMS = -10089.7022357862 0.0007147859 after 1782 LBFGS steps Proposed step size: 0.0006385511 New energy: -10089.7022375586 LBFGS step = 0.000638551 Function value and RMS = -10089.7022375586 0.0006615696 after 1783 LBFGS steps Proposed step size: 0.0009430652 New energy: -10089.7022392098 LBFGS step = 0.000943065 Function value and RMS = -10089.7022392098 0.0007589862 after 1784 LBFGS steps Proposed step size: 0.0023887013 New energy: -10089.7022416331 LBFGS step = 0.002388701 Function value and RMS = -10089.7022416331 0.0015451184 after 1785 LBFGS steps Proposed step size: 0.0019205704 New energy: -10089.7022443023 LBFGS step = 0.001920570 Function value and RMS = -10089.7022443023 0.0007173011 after 1786 LBFGS steps Proposed step size: 0.0007875621 New energy: -10089.7022458902 LBFGS step = 0.000787562 Function value and RMS = -10089.7022458902 0.0005821142 after 1787 LBFGS steps Proposed step size: 0.0014507035 New energy: -10089.7022479866 LBFGS step = 0.001450703 Function value and RMS = -10089.7022479866 0.0008528820 after 1788 LBFGS steps Proposed step size: 0.0021133221 New energy: -10089.7022496490 LBFGS step = 0.002113322 Function value and RMS = -10089.7022496490 0.0014038257 after 1789 LBFGS steps Proposed step size: 0.0007215711 New energy: -10089.7022517333 LBFGS step = 0.000721571 Function value and RMS = -10089.7022517333 0.0008277262 after 1790 LBFGS steps Proposed step size: 0.0016350018 New energy: -10089.7022544360 LBFGS step = 0.001635002 Function value and RMS = -10089.7022544360 0.0006541950 after 1791 LBFGS steps Proposed step size: 0.0010911721 New energy: -10089.7022558991 LBFGS step = 0.001091172 Function value and RMS = -10089.7022558991 0.0007242347 after 1792 LBFGS steps Proposed step size: 0.0038135728 New energy: -10089.7022570344 LBFGS step = 0.003813573 Function value and RMS = -10089.7022570344 0.0021358630 after 1793 LBFGS steps Proposed step size: 0.0003847047 New energy: -10089.7022606088 LBFGS step = 0.000384705 Function value and RMS = -10089.7022606088 0.0006725528 after 1794 LBFGS steps Proposed step size: 0.0000594643 New energy: -10089.7022617264 LBFGS step = 0.000059464 Function value and RMS = -10089.7022617264 0.0005828164 after 1795 LBFGS steps Proposed step size: 0.0009388363 New energy: -10089.7022636505 LBFGS step = 0.000938836 Function value and RMS = -10089.7022636505 0.0007010218 after 1796 LBFGS steps Proposed step size: 0.0020936607 New energy: -10089.7022652803 LBFGS step = 0.002093661 Function value and RMS = -10089.7022652803 0.0016684682 after 1797 LBFGS steps Proposed step size: 0.0011539006 New energy: -10089.7022677921 LBFGS step = 0.001153901 Function value and RMS = -10089.7022677921 0.0007775165 after 1798 LBFGS steps Proposed step size: 0.0012099802 New energy: -10089.7022695309 LBFGS step = 0.001209980 Function value and RMS = -10089.7022695309 0.0005685046 after 1799 LBFGS steps Proposed step size: 0.0012423391 New energy: -10089.7022710461 LBFGS step = 0.001242339 Function value and RMS = -10089.7022710461 0.0007099777 after 1800 LBFGS steps Proposed step size: 0.0020637131 New energy: -10089.7022731332 LBFGS step = 0.002063713 Function value and RMS = -10089.7022731332 0.0012936561 after 1801 LBFGS steps Proposed step size: 0.0017264692 New energy: -10089.7022756319 LBFGS step = 0.001726469 Function value and RMS = -10089.7022756319 0.0007834595 after 1802 LBFGS steps Proposed step size: 0.0006709046 New energy: -10089.7022775225 LBFGS step = 0.000670905 Function value and RMS = -10089.7022775225 0.0006202155 after 1803 LBFGS steps Proposed step size: 0.0011298554 New energy: -10089.7022797978 LBFGS step = 0.001129855 Function value and RMS = -10089.7022797978 0.0010001709 after 1804 LBFGS steps Proposed step size: 0.0012795581 New energy: -10089.7022816502 LBFGS step = 0.001279558 Function value and RMS = -10089.7022816502 0.0010520085 after 1805 LBFGS steps Proposed step size: 0.0009702705 New energy: -10089.7022834718 LBFGS step = 0.000970270 Function value and RMS = -10089.7022834718 0.0007863402 after 1806 LBFGS steps Proposed step size: 0.0029861703 New energy: -10089.7022863105 LBFGS step = 0.002986170 Function value and RMS = -10089.7022863105 0.0010645269 after 1807 LBFGS steps Proposed step size: 0.0012925918 New energy: -10089.7022878826 LBFGS step = 0.001292592 Function value and RMS = -10089.7022878826 0.0010002164 after 1808 LBFGS steps Proposed step size: 0.0003339071 New energy: -10089.7022891771 LBFGS step = 0.000333907 Function value and RMS = -10089.7022891771 0.0008158136 after 1809 LBFGS steps Proposed step size: 0.0027008708 New energy: -10089.7022930104 LBFGS step = 0.002700871 Function value and RMS = -10089.7022930104 0.0010390506 after 1810 LBFGS steps Proposed step size: 0.0016720322 New energy: -10089.7022940917 LBFGS step = 0.001672032 Function value and RMS = -10089.7022940917 0.0014312467 after 1811 LBFGS steps Proposed step size: 0.0000493698 New energy: -10089.7022956358 LBFGS step = 0.000049370 Function value and RMS = -10089.7022956358 0.0008053332 after 1812 LBFGS steps Proposed step size: 0.0008918800 New energy: -10089.7022980377 LBFGS step = 0.000891880 Function value and RMS = -10089.7022980377 0.0005956794 after 1813 LBFGS steps Proposed step size: 0.0016972446 New energy: -10089.7023001453 LBFGS step = 0.001697245 Function value and RMS = -10089.7023001453 0.0008428167 after 1814 LBFGS steps Proposed step size: 0.0025980681 New energy: -10089.7023033332 LBFGS step = 0.002598068 Function value and RMS = -10089.7023033332 0.0009058302 after 1815 LBFGS steps Proposed step size: 0.0058991388 New energy: -10089.7022883054 LBFGS step = 0.005899139 Function value and RMS = -10089.7022883054 0.0057100947 after 1816 LBFGS steps Proposed step size: 0.0016448239 New energy: -10089.7023077616 LBFGS step = 0.001644824 Function value and RMS = -10089.7023077616 0.0007306526 after 1817 LBFGS steps Proposed step size: 0.0000950291 New energy: -10089.7023088187 LBFGS step = 0.000095029 Function value and RMS = -10089.7023088187 0.0005544402 after 1818 LBFGS steps Proposed step size: 0.0013029165 New energy: -10089.7023115372 LBFGS step = 0.001302916 Function value and RMS = -10089.7023115372 0.0006626724 after 1819 LBFGS steps Proposed step size: 0.0018940610 New energy: -10089.7023133701 LBFGS step = 0.001894061 Function value and RMS = -10089.7023133701 0.0012319086 after 1820 LBFGS steps Proposed step size: 0.0018167744 New energy: -10089.7023158120 LBFGS step = 0.001816774 Function value and RMS = -10089.7023158120 0.0007660409 after 1821 LBFGS steps Proposed step size: 0.0018534850 New energy: -10089.7023182642 LBFGS step = 0.001853485 Function value and RMS = -10089.7023182642 0.0006850449 after 1822 LBFGS steps Proposed step size: 0.0023907566 New energy: -10089.7023199694 LBFGS step = 0.002390757 Function value and RMS = -10089.7023199694 0.0012548608 after 1823 LBFGS steps Proposed step size: 0.0006345893 New energy: -10089.7023217771 LBFGS step = 0.000634589 Function value and RMS = -10089.7023217771 0.0007642283 after 1824 LBFGS steps Proposed step size: 0.0010088803 New energy: -10089.7023238754 LBFGS step = 0.001008880 Function value and RMS = -10089.7023238754 0.0006918750 after 1825 LBFGS steps Proposed step size: 0.0013574307 New energy: -10089.7023258712 LBFGS step = 0.001357431 Function value and RMS = -10089.7023258712 0.0007768841 after 1826 LBFGS steps Proposed step size: 0.0030364113 New energy: -10089.7023280077 LBFGS step = 0.003036411 Function value and RMS = -10089.7023280077 0.0015019050 after 1827 LBFGS steps Proposed step size: 0.0019148998 New energy: -10089.7023305288 LBFGS step = 0.001914900 Function value and RMS = -10089.7023305288 0.0007466256 after 1828 LBFGS steps Proposed step size: 0.0006477256 New energy: -10089.7023320403 LBFGS step = 0.000647726 Function value and RMS = -10089.7023320403 0.0006076229 after 1829 LBFGS steps Proposed step size: 0.0012283164 New energy: -10089.7023340622 LBFGS step = 0.001228316 Function value and RMS = -10089.7023340622 0.0007969601 after 1830 LBFGS steps Proposed step size: 0.0018742777 New energy: -10089.7023355691 LBFGS step = 0.001874278 Function value and RMS = -10089.7023355691 0.0013160708 after 1831 LBFGS steps Proposed step size: 0.0009438407 New energy: -10089.7023376049 LBFGS step = 0.000943841 Function value and RMS = -10089.7023376049 0.0007903246 after 1832 LBFGS steps Proposed step size: 0.0018719241 New energy: -10089.7023399398 LBFGS step = 0.001871924 Function value and RMS = -10089.7023399398 0.0006424892 after 1833 LBFGS steps Proposed step size: 0.0012514509 New energy: -10089.7023413815 LBFGS step = 0.001251451 Function value and RMS = -10089.7023413815 0.0007668175 after 1834 LBFGS steps Proposed step size: 0.0033075528 New energy: -10089.7023437880 LBFGS step = 0.003307553 Function value and RMS = -10089.7023437880 0.0012274106 after 1835 LBFGS steps Proposed step size: 0.0010455901 New energy: -10089.7023460157 LBFGS step = 0.001045590 Function value and RMS = -10089.7023460157 0.0007842697 after 1836 LBFGS steps Proposed step size: 0.0003634642 New energy: -10089.7023475505 LBFGS step = 0.000363464 Function value and RMS = -10089.7023475505 0.0006839719 after 1837 LBFGS steps Proposed step size: 0.0008880045 New energy: -10089.7023494886 LBFGS step = 0.000888005 Function value and RMS = -10089.7023494886 0.0008374098 after 1838 LBFGS steps Proposed step size: 0.0020239405 New energy: -10089.7023515040 LBFGS step = 0.002023940 Function value and RMS = -10089.7023515040 0.0011786985 after 1839 LBFGS steps Proposed step size: 0.0012455069 New energy: -10089.7023535483 LBFGS step = 0.001245507 Function value and RMS = -10089.7023535483 0.0007825133 after 1840 LBFGS steps Proposed step size: 0.0022702179 New energy: -10089.7023560125 LBFGS step = 0.002270218 Function value and RMS = -10089.7023560125 0.0006987666 after 1841 LBFGS steps Proposed step size: 0.0014405792 New energy: -10089.7023577401 LBFGS step = 0.001440579 Function value and RMS = -10089.7023577401 0.0007842910 after 1842 LBFGS steps Proposed step size: 0.0033374362 New energy: -10089.7023605388 LBFGS step = 0.003337436 Function value and RMS = -10089.7023605388 0.0010933538 after 1843 LBFGS steps Proposed step size: 0.0018528521 New energy: -10089.7023623530 LBFGS step = 0.001852852 Function value and RMS = -10089.7023623530 0.0012713857 after 1844 LBFGS steps Proposed step size: 0.0003368575 New energy: -10089.7023640703 LBFGS step = 0.000336858 Function value and RMS = -10089.7023640703 0.0006658939 after 1845 LBFGS steps Proposed step size: 0.0001549307 New energy: -10089.7023656173 LBFGS step = 0.000154931 Function value and RMS = -10089.7023656173 0.0006140796 after 1846 LBFGS steps Proposed step size: 0.0011360913 New energy: -10089.7023674669 LBFGS step = 0.001136091 Function value and RMS = -10089.7023674669 0.0008093683 after 1847 LBFGS steps Proposed step size: 0.0031461470 New energy: -10089.7023693966 LBFGS step = 0.003146147 Function value and RMS = -10089.7023693966 0.0016232609 after 1848 LBFGS steps Proposed step size: 0.0014138589 New energy: -10089.7023719233 LBFGS step = 0.001413859 Function value and RMS = -10089.7023719233 0.0007050410 after 1849 LBFGS steps Proposed step size: 0.0010637209 New energy: -10089.7023733230 LBFGS step = 0.001063721 Function value and RMS = -10089.7023733230 0.0006455436 after 1850 LBFGS steps Proposed step size: 0.0016495579 New energy: -10089.7023753030 LBFGS step = 0.001649558 Function value and RMS = -10089.7023753030 0.0008007483 after 1851 LBFGS steps Proposed step size: 0.0025289885 New energy: -10089.7023778809 LBFGS step = 0.002528989 Function value and RMS = -10089.7023778809 0.0013146392 after 1852 LBFGS steps Proposed step size: 0.0025136566 New energy: -10089.7023805343 LBFGS step = 0.002513657 Function value and RMS = -10089.7023805343 0.0009334833 after 1853 LBFGS steps Proposed step size: 0.0002803221 New energy: -10089.7023826921 LBFGS step = 0.000280322 Function value and RMS = -10089.7023826921 0.0006501461 after 1854 LBFGS steps Proposed step size: 0.0008203440 New energy: -10089.7023854852 LBFGS step = 0.000820344 Function value and RMS = -10089.7023854852 0.0009234610 after 1855 LBFGS steps Proposed step size: 0.0014062436 New energy: -10089.7023870358 LBFGS step = 0.001406244 Function value and RMS = -10089.7023870358 0.0012420657 after 1856 LBFGS steps Proposed step size: 0.0012207009 New energy: -10089.7023888836 LBFGS step = 0.001220701 Function value and RMS = -10089.7023888836 0.0008603310 after 1857 LBFGS steps Proposed step size: 0.0033507648 New energy: -10089.7023919001 LBFGS step = 0.003350765 Function value and RMS = -10089.7023919001 0.0007290568 after 1858 LBFGS steps Proposed step size: 0.0014058637 New energy: -10089.7023931816 LBFGS step = 0.001405864 Function value and RMS = -10089.7023931816 0.0009233319 after 1859 LBFGS steps Proposed step size: 0.0011601948 New energy: -10089.7023950061 LBFGS step = 0.001160195 Function value and RMS = -10089.7023950061 0.0008553074 after 1860 LBFGS steps Proposed step size: 0.0038929815 New energy: -10089.7023968883 LBFGS step = 0.003892982 Function value and RMS = -10089.7023968883 0.0022380010 after 1861 LBFGS steps Proposed step size: 0.0004466786 New energy: -10089.7024007542 LBFGS step = 0.000446679 Function value and RMS = -10089.7024007542 0.0006607406 after 1862 LBFGS steps Proposed step size: 0.0003546561 New energy: -10089.7024017796 LBFGS step = 0.000354656 Function value and RMS = -10089.7024017796 0.0005533460 after 1863 LBFGS steps Proposed step size: 0.0010063816 New energy: -10089.7024044124 LBFGS step = 0.001006382 Function value and RMS = -10089.7024044124 0.0009080304 after 1864 LBFGS steps Proposed step size: 0.0028522372 New energy: -10089.7024051882 LBFGS step = 0.002852237 Function value and RMS = -10089.7024051882 0.0017946210 after 1865 LBFGS steps Proposed step size: 0.0001524181 New energy: -10089.7024074225 LBFGS step = 0.000152418 Function value and RMS = -10089.7024074225 0.0006886537 after 1866 LBFGS steps Proposed step size: 0.0009870605 New energy: -10089.7024087925 LBFGS step = 0.000987061 Function value and RMS = -10089.7024087925 0.0005136440 after 1867 LBFGS steps Proposed step size: 0.0016840661 New energy: -10089.7024104288 LBFGS step = 0.001684066 Function value and RMS = -10089.7024104288 0.0007192446 after 1868 LBFGS steps Proposed step size: 0.0016826966 New energy: -10089.7024128158 LBFGS step = 0.001682697 Function value and RMS = -10089.7024128158 0.0008255243 after 1869 LBFGS steps Proposed step size: 0.0044790920 New energy: -10089.7024106784 LBFGS step = 0.004479092 Function value and RMS = -10089.7024106784 0.0029070737 after 1870 LBFGS steps Proposed step size: 0.0016534417 New energy: -10089.7024164349 LBFGS step = 0.001653442 Function value and RMS = -10089.7024164349 0.0005929910 after 1871 LBFGS steps Proposed step size: 0.0002623564 New energy: -10089.7024172312 LBFGS step = 0.000262356 Function value and RMS = -10089.7024172312 0.0004930352 after 1872 LBFGS steps Proposed step size: 0.0006119568 New energy: -10089.7024192205 LBFGS step = 0.000611957 Function value and RMS = -10089.7024192205 0.0006779089 after 1873 LBFGS steps Proposed step size: 0.0016005676 New energy: -10089.7024211995 LBFGS step = 0.001600568 Function value and RMS = -10089.7024211995 0.0011265595 after 1874 LBFGS steps Proposed step size: 0.0027445185 New energy: -10089.7024235642 LBFGS step = 0.002744518 Function value and RMS = -10089.7024235642 0.0007201006 after 1875 LBFGS steps Proposed step size: 0.0014880006 New energy: -10089.7024252629 LBFGS step = 0.001488001 Function value and RMS = -10089.7024252629 0.0005370355 after 1876 LBFGS steps Proposed step size: 0.0022106764 New energy: -10089.7024272382 LBFGS step = 0.002210676 Function value and RMS = -10089.7024272382 0.0009689569 after 1877 LBFGS steps Proposed step size: 0.0012121253 New energy: -10089.7024284853 LBFGS step = 0.001212125 Function value and RMS = -10089.7024284853 0.0009966199 after 1878 LBFGS steps Proposed step size: 0.0000714862 New energy: -10089.7024297854 LBFGS step = 0.000071486 Function value and RMS = -10089.7024297854 0.0006924119 after 1879 LBFGS steps Proposed step size: 0.0006819925 New energy: -10089.7024324378 LBFGS step = 0.000681992 Function value and RMS = -10089.7024324378 0.0007060981 after 1880 LBFGS steps Proposed step size: 0.0011055932 New energy: -10089.7024336196 LBFGS step = 0.001105593 Function value and RMS = -10089.7024336196 0.0008904309 after 1881 LBFGS steps Proposed step size: 0.0020231934 New energy: -10089.7024357365 LBFGS step = 0.002023193 Function value and RMS = -10089.7024357365 0.0008332680 after 1882 LBFGS steps Proposed step size: 0.0037554568 New energy: -10089.7024357393 LBFGS step = 0.003755457 Function value and RMS = -10089.7024357393 0.0026715752 after 1883 LBFGS steps Proposed step size: 0.0006528096 New energy: -10089.7024402749 LBFGS step = 0.000652810 Function value and RMS = -10089.7024402749 0.0006782660 after 1884 LBFGS steps Proposed step size: 0.0000443641 New energy: -10089.7024412965 LBFGS step = 0.000044364 Function value and RMS = -10089.7024412965 0.0004952994 after 1885 LBFGS steps Proposed step size: 0.0007557356 New energy: -10089.7024430409 LBFGS step = 0.000755736 Function value and RMS = -10089.7024430409 0.0006491429 after 1886 LBFGS steps Proposed step size: 0.0014534125 New energy: -10089.7024451364 LBFGS step = 0.001453413 Function value and RMS = -10089.7024451364 0.0009155334 after 1887 LBFGS steps Proposed step size: 0.0031194293 New energy: -10089.7024476789 LBFGS step = 0.003119429 Function value and RMS = -10089.7024476789 0.0010016231 after 1888 LBFGS steps Proposed step size: 0.0012375149 New energy: -10089.7024498302 LBFGS step = 0.001237515 Function value and RMS = -10089.7024498302 0.0006659463 after 1889 LBFGS steps Proposed step size: 0.0011677354 New energy: -10089.7024516137 LBFGS step = 0.001167735 Function value and RMS = -10089.7024516137 0.0007059306 after 1890 LBFGS steps Proposed step size: 0.0012360261 New energy: -10089.7024532836 LBFGS step = 0.001236026 Function value and RMS = -10089.7024532836 0.0008982391 after 1891 LBFGS steps Proposed step size: 0.0017764447 New energy: -10089.7024552915 LBFGS step = 0.001776445 Function value and RMS = -10089.7024552915 0.0006963377 after 1892 LBFGS steps Proposed step size: 0.0015269865 New energy: -10089.7024570080 LBFGS step = 0.001526987 Function value and RMS = -10089.7024570080 0.0007445995 after 1893 LBFGS steps Proposed step size: 0.0013380568 New energy: -10089.7024585726 LBFGS step = 0.001338057 Function value and RMS = -10089.7024585726 0.0007033043 after 1894 LBFGS steps Proposed step size: 0.0007923917 New energy: -10089.7024601102 LBFGS step = 0.000792392 Function value and RMS = -10089.7024601102 0.0006569356 after 1895 LBFGS steps Proposed step size: 0.0023193118 New energy: -10089.7024620967 LBFGS step = 0.002319312 Function value and RMS = -10089.7024620967 0.0011447699 after 1896 LBFGS steps Proposed step size: 0.0010923280 New energy: -10089.7024640366 LBFGS step = 0.001092328 Function value and RMS = -10089.7024640366 0.0007301149 after 1897 LBFGS steps Proposed step size: 0.0008014087 New energy: -10089.7024655053 LBFGS step = 0.000801409 Function value and RMS = -10089.7024655053 0.0007155693 after 1898 LBFGS steps Proposed step size: 0.0024821756 New energy: -10089.7024679296 LBFGS step = 0.002482176 Function value and RMS = -10089.7024679296 0.0010202458 after 1899 LBFGS steps Proposed step size: 0.0028056983 New energy: -10089.7024696972 LBFGS step = 0.002805698 Function value and RMS = -10089.7024696972 0.0013677388 after 1900 LBFGS steps Proposed step size: 0.0001973282 New energy: -10089.7024715357 LBFGS step = 0.000197328 Function value and RMS = -10089.7024715357 0.0006902260 after 1901 LBFGS steps Proposed step size: 0.0007698949 New energy: -10089.7024733350 LBFGS step = 0.000769895 Function value and RMS = -10089.7024733350 0.0006241419 after 1902 LBFGS steps Proposed step size: 0.0010651709 New energy: -10089.7024748493 LBFGS step = 0.001065171 Function value and RMS = -10089.7024748493 0.0007272721 after 1903 LBFGS steps Proposed step size: 0.0030396396 New energy: -10089.7024764521 LBFGS step = 0.003039640 Function value and RMS = -10089.7024764521 0.0019907201 after 1904 LBFGS steps Proposed step size: 0.0013784718 New energy: -10089.7024795320 LBFGS step = 0.001378472 Function value and RMS = -10089.7024795320 0.0007026488 after 1905 LBFGS steps Proposed step size: 0.0004413265 New energy: -10089.7024807828 LBFGS step = 0.000441327 Function value and RMS = -10089.7024807828 0.0005663905 after 1906 LBFGS steps Proposed step size: 0.0011869427 New energy: -10089.7024827264 LBFGS step = 0.001186943 Function value and RMS = -10089.7024827264 0.0007042086 after 1907 LBFGS steps Proposed step size: 0.0019420528 New energy: -10089.7024847455 LBFGS step = 0.001942053 Function value and RMS = -10089.7024847455 0.0011620883 after 1908 LBFGS steps Proposed step size: 0.0021281782 New energy: -10089.7024870981 LBFGS step = 0.002128178 Function value and RMS = -10089.7024870981 0.0007337071 after 1909 LBFGS steps Proposed step size: 0.0010548189 New energy: -10089.7024888797 LBFGS step = 0.001054819 Function value and RMS = -10089.7024888797 0.0006174274 after 1910 LBFGS steps Proposed step size: 0.0018447720 New energy: -10089.7024911176 LBFGS step = 0.001844772 Function value and RMS = -10089.7024911176 0.0010213758 after 1911 LBFGS steps Proposed step size: 0.0009651576 New energy: -10089.7024930120 LBFGS step = 0.000965158 Function value and RMS = -10089.7024930120 0.0008888274 after 1912 LBFGS steps Proposed step size: 0.0009520752 New energy: -10089.7024947507 LBFGS step = 0.000952075 Function value and RMS = -10089.7024947507 0.0007415606 after 1913 LBFGS steps Proposed step size: 0.0020846208 New energy: -10089.7024969105 LBFGS step = 0.002084621 Function value and RMS = -10089.7024969105 0.0011124472 after 1914 LBFGS steps Proposed step size: 0.0013267154 New energy: -10089.7024984863 LBFGS step = 0.001326715 Function value and RMS = -10089.7024984863 0.0008597480 after 1915 LBFGS steps Proposed step size: 0.0004093289 New energy: -10089.7024997044 LBFGS step = 0.000409329 Function value and RMS = -10089.7024997044 0.0007014523 after 1916 LBFGS steps Proposed step size: 0.0020735400 New energy: -10089.7025025226 LBFGS step = 0.002073540 Function value and RMS = -10089.7025025226 0.0009026778 after 1917 LBFGS steps Proposed step size: 0.0012822482 New energy: -10089.7025032360 LBFGS step = 0.001282248 Function value and RMS = -10089.7025032360 0.0013878113 after 1918 LBFGS steps Proposed step size: 0.0000770988 New energy: -10089.7025045240 LBFGS step = 0.000077099 Function value and RMS = -10089.7025045240 0.0006695154 after 1919 LBFGS steps Proposed step size: 0.0004355767 New energy: -10089.7025057990 LBFGS step = 0.000435577 Function value and RMS = -10089.7025057990 0.0004598170 after 1920 LBFGS steps Proposed step size: 0.0009810523 New energy: -10089.7025070759 LBFGS step = 0.000981052 Function value and RMS = -10089.7025070759 0.0006576430 after 1921 LBFGS steps Proposed step size: 0.0013398256 New energy: -10089.7025088863 LBFGS step = 0.001339826 Function value and RMS = -10089.7025088863 0.0006992574 after 1922 LBFGS steps Proposed step size: 0.0033423401 New energy: -10089.7025059871 LBFGS step = 0.003342340 Function value and RMS = -10089.7025059871 0.0032700512 after 1923 LBFGS steps Proposed step size: 0.0004673523 New energy: -10089.7025120314 LBFGS step = 0.000467352 Function value and RMS = -10089.7025120314 0.0006130972 after 1924 LBFGS steps Proposed step size: 0.0000473610 New energy: -10089.7025128249 LBFGS step = 0.000047361 Function value and RMS = -10089.7025128249 0.0004333363 after 1925 LBFGS steps Proposed step size: 0.0007980985 New energy: -10089.7025144957 LBFGS step = 0.000798098 Function value and RMS = -10089.7025144957 0.0005572383 after 1926 LBFGS steps Proposed step size: 0.0011650832 New energy: -10089.7025162904 LBFGS step = 0.001165083 Function value and RMS = -10089.7025162904 0.0006957788 after 1927 LBFGS steps Proposed step size: 0.0036535328 New energy: -10089.7025163500 LBFGS step = 0.003653533 Function value and RMS = -10089.7025163500 0.0020744667 after 1928 LBFGS steps Proposed step size: 0.0004941055 New energy: -10089.7025198312 LBFGS step = 0.000494106 Function value and RMS = -10089.7025198312 0.0005320602 after 1929 LBFGS steps Proposed step size: 0.0000815711 New energy: -10089.7025205698 LBFGS step = 0.000081571 Function value and RMS = -10089.7025205698 0.0004970378 after 1930 LBFGS steps Proposed step size: 0.0008976849 New energy: -10089.7025223393 LBFGS step = 0.000897685 Function value and RMS = -10089.7025223393 0.0006494452 after 1931 LBFGS steps Proposed step size: 0.0020869985 New energy: -10089.7025231039 LBFGS step = 0.002086999 Function value and RMS = -10089.7025231039 0.0018287036 after 1932 LBFGS steps Proposed step size: 0.0006963004 New energy: -10089.7025254909 LBFGS step = 0.000696300 Function value and RMS = -10089.7025254909 0.0006976568 after 1933 LBFGS steps Proposed step size: 0.0008013312 New energy: -10089.7025267025 LBFGS step = 0.000801331 Function value and RMS = -10089.7025267025 0.0005218295 after 1934 LBFGS steps Proposed step size: 0.0013530655 New energy: -10089.7025281582 LBFGS step = 0.001353065 Function value and RMS = -10089.7025281582 0.0006647679 after 1935 LBFGS steps Proposed step size: 0.0018722703 New energy: -10089.7025303757 LBFGS step = 0.001872270 Function value and RMS = -10089.7025303757 0.0007537884 after 1936 LBFGS steps Proposed step size: 0.0039090089 New energy: -10089.7025269279 LBFGS step = 0.003909009 Function value and RMS = -10089.7025269279 0.0033195125 after 1937 LBFGS steps Proposed step size: 0.0010345594 New energy: -10089.7025336381 LBFGS step = 0.001034559 Function value and RMS = -10089.7025336381 0.0006043358 after 1938 LBFGS steps Proposed step size: 0.0001057623 New energy: -10089.7025343850 LBFGS step = 0.000105762 Function value and RMS = -10089.7025343850 0.0004683946 after 1939 LBFGS steps Proposed step size: 0.0006148158 New energy: -10089.7025362253 LBFGS step = 0.000614816 Function value and RMS = -10089.7025362253 0.0006303631 after 1940 LBFGS steps Proposed step size: 0.0013336555 New energy: -10089.7025381206 LBFGS step = 0.001333656 Function value and RMS = -10089.7025381206 0.0007711535 after 1941 LBFGS steps Proposed step size: 0.0041928496 New energy: -10089.7025375906 LBFGS step = 0.004192850 Function value and RMS = -10089.7025375906 0.0023159308 after 1942 LBFGS steps Proposed step size: 0.0003111387 New energy: -10089.7025416577 LBFGS step = 0.000311139 Function value and RMS = -10089.7025416577 0.0005660435 after 1943 LBFGS steps Proposed step size: 0.0002570534 New energy: -10089.7025424624 LBFGS step = 0.000257053 Function value and RMS = -10089.7025424624 0.0004851298 after 1944 LBFGS steps Proposed step size: 0.0011861744 New energy: -10089.7025440857 LBFGS step = 0.001186174 Function value and RMS = -10089.7025440857 0.0006559112 after 1945 LBFGS steps Proposed step size: 0.0017187883 New energy: -10089.7025456382 LBFGS step = 0.001718788 Function value and RMS = -10089.7025456382 0.0012020898 after 1946 LBFGS steps Proposed step size: 0.0016133518 New energy: -10089.7025476154 LBFGS step = 0.001613352 Function value and RMS = -10089.7025476154 0.0006735429 after 1947 LBFGS steps Proposed step size: 0.0010504462 New energy: -10089.7025491977 LBFGS step = 0.001050446 Function value and RMS = -10089.7025491977 0.0005397903 after 1948 LBFGS steps Proposed step size: 0.0013196780 New energy: -10089.7025509719 LBFGS step = 0.001319678 Function value and RMS = -10089.7025509719 0.0007904608 after 1949 LBFGS steps Proposed step size: 0.0018525250 New energy: -10089.7025522199 LBFGS step = 0.001852525 Function value and RMS = -10089.7025522199 0.0012612522 after 1950 LBFGS steps Proposed step size: 0.0004276429 New energy: -10089.7025537863 LBFGS step = 0.000427643 Function value and RMS = -10089.7025537863 0.0006663184 after 1951 LBFGS steps Proposed step size: 0.0008701431 New energy: -10089.7025552513 LBFGS step = 0.000870143 Function value and RMS = -10089.7025552513 0.0005411101 after 1952 LBFGS steps Proposed step size: 0.0008333880 New energy: -10089.7025562441 LBFGS step = 0.000833388 Function value and RMS = -10089.7025562441 0.0006012991 after 1953 LBFGS steps Proposed step size: 0.0019189126 New energy: -10089.7025578571 LBFGS step = 0.001918913 Function value and RMS = -10089.7025578571 0.0011242605 after 1954 LBFGS steps Proposed step size: 0.0018330655 New energy: -10089.7025593761 LBFGS step = 0.001833066 Function value and RMS = -10089.7025593761 0.0006572722 after 1955 LBFGS steps Proposed step size: 0.0000577896 New energy: -10089.7025601342 LBFGS step = 0.000057790 Function value and RMS = -10089.7025601342 0.0004546906 after 1956 LBFGS steps Proposed step size: 0.0002704939 New energy: -10089.7025614427 LBFGS step = 0.000270494 Function value and RMS = -10089.7025614427 0.0005792877 after 1957 LBFGS steps Proposed step size: 0.0010715842 New energy: -10089.7025623536 LBFGS step = 0.001071584 Function value and RMS = -10089.7025623536 0.0010130304 after 1958 LBFGS steps Proposed step size: 0.0006678137 New energy: -10089.7025635103 LBFGS step = 0.000667814 Function value and RMS = -10089.7025635103 0.0006918946 after 1959 LBFGS steps Proposed step size: 0.0018635553 New energy: -10089.7025652938 LBFGS step = 0.001863555 Function value and RMS = -10089.7025652938 0.0005260251 after 1960 LBFGS steps Proposed step size: 0.0011378509 New energy: -10089.7025661645 LBFGS step = 0.001137851 Function value and RMS = -10089.7025661645 0.0006805648 after 1961 LBFGS steps Proposed step size: 0.0017148423 New energy: -10089.7025678270 LBFGS step = 0.001714842 Function value and RMS = -10089.7025678270 0.0006540421 after 1962 LBFGS steps Proposed step size: 0.0020447827 New energy: -10089.7025694130 LBFGS step = 0.002044783 Function value and RMS = -10089.7025694130 0.0012758195 after 1963 LBFGS steps Proposed step size: 0.0011259938 New energy: -10089.7025711890 LBFGS step = 0.001125994 Function value and RMS = -10089.7025711890 0.0005898751 after 1964 LBFGS steps Proposed step size: 0.0000867912 New energy: -10089.7025724566 LBFGS step = 0.000086791 Function value and RMS = -10089.7025724566 0.0005399600 after 1965 LBFGS steps Proposed step size: 0.0006837331 New energy: -10089.7025741702 LBFGS step = 0.000683733 Function value and RMS = -10089.7025741702 0.0006932802 after 1966 LBFGS steps Proposed step size: 0.0021486701 New energy: -10089.7025744170 LBFGS step = 0.002148670 Function value and RMS = -10089.7025744170 0.0017617003 after 1967 LBFGS steps Proposed step size: 0.0002185782 New energy: -10089.7025764780 LBFGS step = 0.000218578 Function value and RMS = -10089.7025764780 0.0006153540 after 1968 LBFGS steps Proposed step size: 0.0008058443 New energy: -10089.7025774149 LBFGS step = 0.000805844 Function value and RMS = -10089.7025774149 0.0004375754 after 1969 LBFGS steps Proposed step size: 0.0014267842 New energy: -10089.7025785260 LBFGS step = 0.001426784 Function value and RMS = -10089.7025785260 0.0006070154 after 1970 LBFGS steps Proposed step size: 0.0015492542 New energy: -10089.7025801474 LBFGS step = 0.001549254 Function value and RMS = -10089.7025801474 0.0006903511 after 1971 LBFGS steps Proposed step size: 0.0036177694 New energy: -10089.7025780473 LBFGS step = 0.003617769 Function value and RMS = -10089.7025780473 0.0027558907 after 1972 LBFGS steps Proposed step size: 0.0010962388 New energy: -10089.7025827467 LBFGS step = 0.001096239 Function value and RMS = -10089.7025827467 0.0005391014 after 1973 LBFGS steps Proposed step size: 0.0002713009 New energy: -10089.7025834061 LBFGS step = 0.000271301 Function value and RMS = -10089.7025834061 0.0003950798 after 1974 LBFGS steps Proposed step size: 0.0002408082 New energy: -10089.7025845768 LBFGS step = 0.000240808 Function value and RMS = -10089.7025845768 0.0005163330 after 1975 LBFGS steps Proposed step size: 0.0009858401 New energy: -10089.7025859114 LBFGS step = 0.000985840 Function value and RMS = -10089.7025859114 0.0006342486 after 1976 LBFGS steps Proposed step size: 0.0032398552 New energy: -10089.7025860557 LBFGS step = 0.003239855 Function value and RMS = -10089.7025860557 0.0017192511 after 1977 LBFGS steps Proposed step size: 0.0000797176 New energy: -10089.7025884623 LBFGS step = 0.000079718 Function value and RMS = -10089.7025884623 0.0004680996 after 1978 LBFGS steps Proposed step size: 0.0003014826 New energy: -10089.7025890779 LBFGS step = 0.000301483 Function value and RMS = -10089.7025890779 0.0004472711 after 1979 LBFGS steps Proposed step size: 0.0009927696 New energy: -10089.7025903165 LBFGS step = 0.000992770 Function value and RMS = -10089.7025903165 0.0005820249 after 1980 LBFGS steps Proposed step size: 0.0015236578 New energy: -10089.7025916483 LBFGS step = 0.001523658 Function value and RMS = -10089.7025916483 0.0011025941 after 1981 LBFGS steps Proposed step size: 0.0015621251 New energy: -10089.7025932204 LBFGS step = 0.001562125 Function value and RMS = -10089.7025932204 0.0005753411 after 1982 LBFGS steps Proposed step size: 0.0005806546 New energy: -10089.7025942551 LBFGS step = 0.000580655 Function value and RMS = -10089.7025942551 0.0004460235 after 1983 LBFGS steps Proposed step size: 0.0009487762 New energy: -10089.7025954593 LBFGS step = 0.000948776 Function value and RMS = -10089.7025954593 0.0007395654 after 1984 LBFGS steps Proposed step size: 0.0009887415 New energy: -10089.7025964074 LBFGS step = 0.000988741 Function value and RMS = -10089.7025964074 0.0007449885 after 1985 LBFGS steps Proposed step size: 0.0006991453 New energy: -10089.7025974495 LBFGS step = 0.000699145 Function value and RMS = -10089.7025974495 0.0005745491 after 1986 LBFGS steps Proposed step size: 0.0020360870 New energy: -10089.7025991455 LBFGS step = 0.002036087 Function value and RMS = -10089.7025991455 0.0008688714 after 1987 LBFGS steps Proposed step size: 0.0013444003 New energy: -10089.7025999967 LBFGS step = 0.001344400 Function value and RMS = -10089.7025999967 0.0009350247 after 1988 LBFGS steps Proposed step size: 0.0000356118 New energy: -10089.7026007585 LBFGS step = 0.000035612 Function value and RMS = -10089.7026007585 0.0006014288 after 1989 LBFGS steps Proposed step size: 0.0008901053 New energy: -10089.7026024209 LBFGS step = 0.000890105 Function value and RMS = -10089.7026024209 0.0005023100 after 1990 LBFGS steps Proposed step size: 0.0009254415 New energy: -10089.7026034007 LBFGS step = 0.000925442 Function value and RMS = -10089.7026034007 0.0005776545 after 1991 LBFGS steps Proposed step size: 0.0028260242 New energy: -10089.7026050165 LBFGS step = 0.002826024 Function value and RMS = -10089.7026050165 0.0015015631 after 1992 LBFGS steps Proposed step size: 0.0018620502 New energy: -10089.7026070906 LBFGS step = 0.001862050 Function value and RMS = -10089.7026070906 0.0005473290 after 1993 LBFGS steps Proposed step size: 0.0001196294 New energy: -10089.7026078692 LBFGS step = 0.000119629 Function value and RMS = -10089.7026078692 0.0004421783 after 1994 LBFGS steps Proposed step size: 0.0006924112 New energy: -10089.7026092699 LBFGS step = 0.000692411 Function value and RMS = -10089.7026092699 0.0005853215 after 1995 LBFGS steps Proposed step size: 0.0016718762 New energy: -10089.7026099339 LBFGS step = 0.001671876 Function value and RMS = -10089.7026099339 0.0014048310 after 1996 LBFGS steps Proposed step size: 0.0003774976 New energy: -10089.7026114725 LBFGS step = 0.000377498 Function value and RMS = -10089.7026114725 0.0006266850 after 1997 LBFGS steps Proposed step size: 0.0008326537 New energy: -10089.7026124820 LBFGS step = 0.000832654 Function value and RMS = -10089.7026124820 0.0004529777 after 1998 LBFGS steps Proposed step size: 0.0010097896 New energy: -10089.7026133994 LBFGS step = 0.001009790 Function value and RMS = -10089.7026133994 0.0005435533 after 1999 LBFGS steps Proposed step size: 0.0015172024 New energy: -10089.7026150599 LBFGS step = 0.001517202 Function value and RMS = -10089.7026150599 0.0006436120 after 2000 LBFGS steps Proposed step size: 0.0036382883 New energy: -10089.7026131749 LBFGS step = 0.003638288 Function value and RMS = -10089.7026131749 0.0025793898 after 2001 LBFGS steps Proposed step size: 0.0011000909 New energy: -10089.7026174888 LBFGS step = 0.001100091 Function value and RMS = -10089.7026174888 0.0005119062 after 2002 LBFGS steps Proposed step size: 0.0001929887 New energy: -10089.7026179628 LBFGS step = 0.000192989 Function value and RMS = -10089.7026179628 0.0003983238 after 2003 LBFGS steps Proposed step size: 0.0003061094 New energy: -10089.7026191410 LBFGS step = 0.000306109 Function value and RMS = -10089.7026191410 0.0005026868 after 2004 LBFGS steps Proposed step size: 0.0009692044 New energy: -10089.7026205240 LBFGS step = 0.000969204 Function value and RMS = -10089.7026205240 0.0007076283 after 2005 LBFGS steps Proposed step size: 0.0025957586 New energy: -10089.7026216043 LBFGS step = 0.002595759 Function value and RMS = -10089.7026216043 0.0010971515 after 2006 LBFGS steps Proposed step size: 0.0003868812 New energy: -10089.7026229808 LBFGS step = 0.000386881 Function value and RMS = -10089.7026229808 0.0004505937 after 2007 LBFGS steps Proposed step size: 0.0005358369 New energy: -10089.7026238339 LBFGS step = 0.000535837 Function value and RMS = -10089.7026238339 0.0004722085 after 2008 LBFGS steps Proposed step size: 0.0007362852 New energy: -10089.7026246320 LBFGS step = 0.000736285 Function value and RMS = -10089.7026246320 0.0005534751 after 2009 LBFGS steps Proposed step size: 0.0017781267 New energy: -10089.7026252635 LBFGS step = 0.001778127 Function value and RMS = -10089.7026252635 0.0015262107 after 2010 LBFGS steps Proposed step size: 0.0004819885 New energy: -10089.7026268961 LBFGS step = 0.000481988 Function value and RMS = -10089.7026268961 0.0005303831 after 2011 LBFGS steps Proposed step size: 0.0002035586 New energy: -10089.7026276095 LBFGS step = 0.000203559 Function value and RMS = -10089.7026276095 0.0004095920 after 2012 LBFGS steps Proposed step size: 0.0005851840 New energy: -10089.7026284756 LBFGS step = 0.000585184 Function value and RMS = -10089.7026284756 0.0005351175 after 2013 LBFGS steps Proposed step size: 0.0011344012 New energy: -10089.7026296798 LBFGS step = 0.001134401 Function value and RMS = -10089.7026296798 0.0006273028 after 2014 LBFGS steps Proposed step size: 0.0028381338 New energy: -10089.7026290447 LBFGS step = 0.002838134 Function value and RMS = -10089.7026290447 0.0020476552 after 2015 LBFGS steps Proposed step size: 0.0002461831 New energy: -10089.7026318423 LBFGS step = 0.000246183 Function value and RMS = -10089.7026318423 0.0004834332 after 2016 LBFGS steps Proposed step size: 0.0001307851 New energy: -10089.7026324263 LBFGS step = 0.000130785 Function value and RMS = -10089.7026324263 0.0004017918 after 2017 LBFGS steps Proposed step size: 0.0008189843 New energy: -10089.7026335802 LBFGS step = 0.000818984 Function value and RMS = -10089.7026335802 0.0005652353 after 2018 LBFGS steps Proposed step size: 0.0013344676 New energy: -10089.7026351523 LBFGS step = 0.001334468 Function value and RMS = -10089.7026351523 0.0007352634 after 2019 LBFGS steps Proposed step size: 0.0032877093 New energy: -10089.7026354615 LBFGS step = 0.003287709 Function value and RMS = -10089.7026354615 0.0017227565 after 2020 LBFGS steps Proposed step size: 0.0002070876 New energy: -10089.7026378755 LBFGS step = 0.000207088 Function value and RMS = -10089.7026378755 0.0005173296 after 2021 LBFGS steps Proposed step size: 0.0001476735 New energy: -10089.7026385143 LBFGS step = 0.000147674 Function value and RMS = -10089.7026385143 0.0004662770 after 2022 LBFGS steps Proposed step size: 0.0008239762 New energy: -10089.7026396831 LBFGS step = 0.000823976 Function value and RMS = -10089.7026396831 0.0006302163 after 2023 LBFGS steps Proposed step size: 0.0016410947 New energy: -10089.7026415290 LBFGS step = 0.001641095 Function value and RMS = -10089.7026415290 0.0007903551 after 2024 LBFGS steps Proposed step size: 0.0038174221 New energy: -10089.7026415532 LBFGS step = 0.003817422 Function value and RMS = -10089.7026415532 0.0018359613 after 2025 LBFGS steps Proposed step size: 0.0005083846 New energy: -10089.7026441982 LBFGS step = 0.000508385 Function value and RMS = -10089.7026441982 0.0005173665 after 2026 LBFGS steps Proposed step size: 0.0000977994 New energy: -10089.7026449218 LBFGS step = 0.000097799 Function value and RMS = -10089.7026449218 0.0004443281 after 2027 LBFGS steps Proposed step size: 0.0007744535 New energy: -10089.7026460646 LBFGS step = 0.000774454 Function value and RMS = -10089.7026460646 0.0006106766 after 2028 LBFGS steps Proposed step size: 0.0014390527 New energy: -10089.7026474606 LBFGS step = 0.001439053 Function value and RMS = -10089.7026474606 0.0008565239 after 2029 LBFGS steps Proposed step size: 0.0026627757 New energy: -10089.7026489275 LBFGS step = 0.002662776 Function value and RMS = -10089.7026489275 0.0008892313 after 2030 LBFGS steps Proposed step size: 0.0004327448 New energy: -10089.7026501540 LBFGS step = 0.000432745 Function value and RMS = -10089.7026501540 0.0004742217 after 2031 LBFGS steps Proposed step size: 0.0006069628 New energy: -10089.7026512735 LBFGS step = 0.000606963 Function value and RMS = -10089.7026512735 0.0005809510 after 2032 LBFGS steps Proposed step size: 0.0007790972 New energy: -10089.7026522579 LBFGS step = 0.000779097 Function value and RMS = -10089.7026522579 0.0006912479 after 2033 LBFGS steps Proposed step size: 0.0022864614 New energy: -10089.7026537489 LBFGS step = 0.002286461 Function value and RMS = -10089.7026537489 0.0009976256 after 2034 LBFGS steps Proposed step size: 0.0009914555 New energy: -10089.7026552288 LBFGS step = 0.000991455 Function value and RMS = -10089.7026552288 0.0005395054 after 2035 LBFGS steps Proposed step size: 0.0006025739 New energy: -10089.7026562328 LBFGS step = 0.000602574 Function value and RMS = -10089.7026562328 0.0005744071 after 2036 LBFGS steps Proposed step size: 0.0010092462 New energy: -10089.7026576055 LBFGS step = 0.001009246 Function value and RMS = -10089.7026576055 0.0007188981 after 2037 LBFGS steps Proposed step size: 0.0021337671 New energy: -10089.7026586952 LBFGS step = 0.002133767 Function value and RMS = -10089.7026586952 0.0012650904 after 2038 LBFGS steps Proposed step size: 0.0005678022 New energy: -10089.7026601667 LBFGS step = 0.000567802 Function value and RMS = -10089.7026601667 0.0006051874 after 2039 LBFGS steps Proposed step size: 0.0008050372 New energy: -10089.7026613494 LBFGS step = 0.000805037 Function value and RMS = -10089.7026613494 0.0005424184 after 2040 LBFGS steps Proposed step size: 0.0009533251 New energy: -10089.7026623394 LBFGS step = 0.000953325 Function value and RMS = -10089.7026623394 0.0006758003 after 2041 LBFGS steps Proposed step size: 0.0022271554 New energy: -10089.7026645318 LBFGS step = 0.002227155 Function value and RMS = -10089.7026645318 0.0009149892 after 2042 LBFGS steps Proposed step size: 0.0040165280 New energy: -10089.7026645532 LBFGS step = 0.004016528 Function value and RMS = -10089.7026645532 0.0018807786 after 2043 LBFGS steps Proposed step size: 0.0008783454 New energy: -10089.7026673350 LBFGS step = 0.000878345 Function value and RMS = -10089.7026673350 0.0005287049 after 2044 LBFGS steps Proposed step size: 0.0000678760 New energy: -10089.7026680605 LBFGS step = 0.000067876 Function value and RMS = -10089.7026680605 0.0004599524 after 2045 LBFGS steps Proposed step size: 0.0006659461 New energy: -10089.7026693011 LBFGS step = 0.000665946 Function value and RMS = -10089.7026693011 0.0006321724 after 2046 LBFGS steps Proposed step size: 0.0015642491 New energy: -10089.7026711442 LBFGS step = 0.001564249 Function value and RMS = -10089.7026711442 0.0008128196 after 2047 LBFGS steps Proposed step size: 0.0040227780 New energy: -10089.7026718799 LBFGS step = 0.004022778 Function value and RMS = -10089.7026718799 0.0015905955 after 2048 LBFGS steps Proposed step size: 0.0000537703 New energy: -10089.7026740890 LBFGS step = 0.000053770 Function value and RMS = -10089.7026740890 0.0005441487 after 2049 LBFGS steps Proposed step size: 0.0003039719 New energy: -10089.7026749281 LBFGS step = 0.000303972 Function value and RMS = -10089.7026749281 0.0004857096 after 2050 LBFGS steps Proposed step size: 0.0009447510 New energy: -10089.7026759451 LBFGS step = 0.000944751 Function value and RMS = -10089.7026759451 0.0006151530 after 2051 LBFGS steps Proposed step size: 0.0016246058 New energy: -10089.7026773719 LBFGS step = 0.001624606 Function value and RMS = -10089.7026773719 0.0011053602 after 2052 LBFGS steps Proposed step size: 0.0019181634 New energy: -10089.7026790269 LBFGS step = 0.001918163 Function value and RMS = -10089.7026790269 0.0006499436 after 2053 LBFGS steps Proposed step size: 0.0008388018 New energy: -10089.7026801612 LBFGS step = 0.000838802 Function value and RMS = -10089.7026801612 0.0004767858 after 2054 LBFGS steps Proposed step size: 0.0008728967 New energy: -10089.7026814008 LBFGS step = 0.000872897 Function value and RMS = -10089.7026814008 0.0006925083 after 2055 LBFGS steps Proposed step size: 0.0010030041 New energy: -10089.7026824253 LBFGS step = 0.001003004 Function value and RMS = -10089.7026824253 0.0008877999 after 2056 LBFGS steps Proposed step size: 0.0008996685 New energy: -10089.7026837636 LBFGS step = 0.000899669 Function value and RMS = -10089.7026837636 0.0007167374 after 2057 LBFGS steps Proposed step size: 0.0023109555 New energy: -10089.7026854139 LBFGS step = 0.002310956 Function value and RMS = -10089.7026854139 0.0012018448 after 2058 LBFGS steps Proposed step size: 0.0008167325 New energy: -10089.7026868025 LBFGS step = 0.000816733 Function value and RMS = -10089.7026868025 0.0006329782 after 2059 LBFGS steps Proposed step size: 0.0001657633 New energy: -10089.7026874954 LBFGS step = 0.000165763 Function value and RMS = -10089.7026874954 0.0005434932 after 2060 LBFGS steps Proposed step size: 0.0016576500 New energy: -10089.7026895517 LBFGS step = 0.001657650 Function value and RMS = -10089.7026895517 0.0008745128 after 2061 LBFGS steps Proposed step size: 0.0019542455 New energy: -10089.7026902763 LBFGS step = 0.001954245 Function value and RMS = -10089.7026902763 0.0012658621 after 2062 LBFGS steps Proposed step size: 0.0001025534 New energy: -10089.7026915420 LBFGS step = 0.000102553 Function value and RMS = -10089.7026915420 0.0006118461 after 2063 LBFGS steps Proposed step size: 0.0005838551 New energy: -10089.7026926037 LBFGS step = 0.000583855 Function value and RMS = -10089.7026926037 0.0004457415 after 2064 LBFGS steps Proposed step size: 0.0013230844 New energy: -10089.7026940659 LBFGS step = 0.001323084 Function value and RMS = -10089.7026940659 0.0006413732 after 2065 LBFGS steps Proposed step size: 0.0018867627 New energy: -10089.7026958689 LBFGS step = 0.001886763 Function value and RMS = -10089.7026958689 0.0007511525 after 2066 LBFGS steps Proposed step size: 0.0047832449 New energy: -10089.7026935359 LBFGS step = 0.004783245 Function value and RMS = -10089.7026935359 0.0028369934 after 2067 LBFGS steps Proposed step size: 0.0013742635 New energy: -10089.7026986480 LBFGS step = 0.001374263 Function value and RMS = -10089.7026986480 0.0005423183 after 2068 LBFGS steps Proposed step size: 0.0000653797 New energy: -10089.7026992729 LBFGS step = 0.000065380 Function value and RMS = -10089.7026992729 0.0004322575 after 2069 LBFGS steps Proposed step size: 0.0007702006 New energy: -10089.7027007565 LBFGS step = 0.000770201 Function value and RMS = -10089.7027007565 0.0005810740 after 2070 LBFGS steps Proposed step size: 0.0013886776 New energy: -10089.7027024878 LBFGS step = 0.001388678 Function value and RMS = -10089.7027024878 0.0007199652 after 2071 LBFGS steps Proposed step size: 0.0044316949 New energy: -10089.7027023360 LBFGS step = 0.004431695 Function value and RMS = -10089.7027023360 0.0020290909 after 2072 LBFGS steps Proposed step size: 0.0005699776 New energy: -10089.7027055314 LBFGS step = 0.000569978 Function value and RMS = -10089.7027055314 0.0005077306 after 2073 LBFGS steps Proposed step size: 0.0001261444 New energy: -10089.7027062122 LBFGS step = 0.000126144 Function value and RMS = -10089.7027062122 0.0004642003 after 2074 LBFGS steps Proposed step size: 0.0010936269 New energy: -10089.7027077209 LBFGS step = 0.001093627 Function value and RMS = -10089.7027077209 0.0006188287 after 2075 LBFGS steps Proposed step size: 0.0019451336 New energy: -10089.7027092287 LBFGS step = 0.001945134 Function value and RMS = -10089.7027092287 0.0012152137 after 2076 LBFGS steps Proposed step size: 0.0019485410 New energy: -10089.7027110327 LBFGS step = 0.001948541 Function value and RMS = -10089.7027110327 0.0006555798 after 2077 LBFGS steps Proposed step size: 0.0010690395 New energy: -10089.7027123412 LBFGS step = 0.001069040 Function value and RMS = -10089.7027123412 0.0005043008 after 2078 LBFGS steps Proposed step size: 0.0014302572 New energy: -10089.7027137736 LBFGS step = 0.001430257 Function value and RMS = -10089.7027137736 0.0007437148 after 2079 LBFGS steps Proposed step size: 0.0016871684 New energy: -10089.7027149517 LBFGS step = 0.001687168 Function value and RMS = -10089.7027149517 0.0009727432 after 2080 LBFGS steps Proposed step size: 0.0007878884 New energy: -10089.7027163412 LBFGS step = 0.000787888 Function value and RMS = -10089.7027163412 0.0006852939 after 2081 LBFGS steps Proposed step size: 0.0016537644 New energy: -10089.7027183827 LBFGS step = 0.001653764 Function value and RMS = -10089.7027183827 0.0006547738 after 2082 LBFGS steps Proposed step size: 0.0014087022 New energy: -10089.7027193867 LBFGS step = 0.001408702 Function value and RMS = -10089.7027193867 0.0009659477 after 2083 LBFGS steps Proposed step size: 0.0008021789 New energy: -10089.7027205555 LBFGS step = 0.000802179 Function value and RMS = -10089.7027205555 0.0007625455 after 2084 LBFGS steps Proposed step size: 0.0033944894 New energy: -10089.7027237173 LBFGS step = 0.003394489 Function value and RMS = -10089.7027237173 0.0006672016 after 2085 LBFGS steps Proposed step size: 0.0018572334 New energy: -10089.7027245509 LBFGS step = 0.001857233 Function value and RMS = -10089.7027245509 0.0012261484 after 2086 LBFGS steps Proposed step size: 0.0003806060 New energy: -10089.7027257318 LBFGS step = 0.000380606 Function value and RMS = -10089.7027257318 0.0007172718 after 2087 LBFGS steps Proposed step size: 0.0011224085 New energy: -10089.7027276997 LBFGS step = 0.001122409 Function value and RMS = -10089.7027276997 0.0005866560 after 2088 LBFGS steps Proposed step size: 0.0012189859 New energy: -10089.7027289886 LBFGS step = 0.001218986 Function value and RMS = -10089.7027289886 0.0006853433 after 2089 LBFGS steps Proposed step size: 0.0026371922 New energy: -10089.7027314808 LBFGS step = 0.002637192 Function value and RMS = -10089.7027314808 0.0009279176 after 2090 LBFGS steps Proposed step size: 0.0050166319 New energy: -10089.7027309779 LBFGS step = 0.005016632 Function value and RMS = -10089.7027309779 0.0022063387 after 2091 LBFGS steps Proposed step size: 0.0012747497 New energy: -10089.7027347935 LBFGS step = 0.001274750 Function value and RMS = -10089.7027347935 0.0005292462 after 2092 LBFGS steps Proposed step size: 0.0000577453 New energy: -10089.7027354781 LBFGS step = 0.000057745 Function value and RMS = -10089.7027354781 0.0004724074 after 2093 LBFGS steps Proposed step size: 0.0009291949 New energy: -10089.7027370883 LBFGS step = 0.000929195 Function value and RMS = -10089.7027370883 0.0006585987 after 2094 LBFGS steps Proposed step size: 0.0022844508 New energy: -10089.7027383875 LBFGS step = 0.002284451 Function value and RMS = -10089.7027383875 0.0014757321 after 2095 LBFGS steps Proposed step size: 0.0014726441 New energy: -10089.7027404299 LBFGS step = 0.001472644 Function value and RMS = -10089.7027404299 0.0007296263 after 2096 LBFGS steps Proposed step size: 0.0019103839 New energy: -10089.7027419768 LBFGS step = 0.001910384 Function value and RMS = -10089.7027419768 0.0005718733 after 2097 LBFGS steps Proposed step size: 0.0019307994 New energy: -10089.7027434930 LBFGS step = 0.001930799 Function value and RMS = -10089.7027434930 0.0006918036 after 2098 LBFGS steps Proposed step size: 0.0030744976 New energy: -10089.7027458018 LBFGS step = 0.003074498 Function value and RMS = -10089.7027458018 0.0009716192 after 2099 LBFGS steps Proposed step size: 0.0046282776 New energy: -10089.7027471978 LBFGS step = 0.004628278 Function value and RMS = -10089.7027471978 0.0014724280 after 2100 LBFGS steps Proposed step size: 0.0008482809 New energy: -10089.7027494302 LBFGS step = 0.000848281 Function value and RMS = -10089.7027494302 0.0005873445 after 2101 LBFGS steps Proposed step size: 0.0003905834 New energy: -10089.7027505785 LBFGS step = 0.000390583 Function value and RMS = -10089.7027505785 0.0005895191 after 2102 LBFGS steps Proposed step size: 0.0007318585 New energy: -10089.7027521618 LBFGS step = 0.000731858 Function value and RMS = -10089.7027521618 0.0007404420 after 2103 LBFGS steps Proposed step size: 0.0029433680 New energy: -10089.7027541902 LBFGS step = 0.002943368 Function value and RMS = -10089.7027541902 0.0013440702 after 2104 LBFGS steps Proposed step size: 0.0034453348 New energy: -10089.7027564039 LBFGS step = 0.003445335 Function value and RMS = -10089.7027564039 0.0007652494 after 2105 LBFGS steps Proposed step size: 0.0014940640 New energy: -10089.7027577450 LBFGS step = 0.001494064 Function value and RMS = -10089.7027577450 0.0005570877 after 2106 LBFGS steps Proposed step size: 0.0028099415 New energy: -10089.7027597670 LBFGS step = 0.002809942 Function value and RMS = -10089.7027597670 0.0008404387 after 2107 LBFGS steps Proposed step size: 0.0021760783 New energy: -10089.7027612869 LBFGS step = 0.002176078 Function value and RMS = -10089.7027612869 0.0011095214 after 2108 LBFGS steps Proposed step size: 0.0014144471 New energy: -10089.7027631318 LBFGS step = 0.001414447 Function value and RMS = -10089.7027631318 0.0009027643 after 2109 LBFGS steps Proposed step size: 0.0031602574 New energy: -10089.7027657479 LBFGS step = 0.003160257 Function value and RMS = -10089.7027657479 0.0015289048 after 2110 LBFGS steps Proposed step size: 0.0009648645 New energy: -10089.7027679151 LBFGS step = 0.000964864 Function value and RMS = -10089.7027679151 0.0008124335 after 2111 LBFGS steps Proposed step size: 0.0001208049 New energy: -10089.7027689833 LBFGS step = 0.000120805 Function value and RMS = -10089.7027689833 0.0006953463 after 2112 LBFGS steps Proposed step size: 0.0031693218 New energy: -10089.7027720958 LBFGS step = 0.003169322 Function value and RMS = -10089.7027720958 0.0012228345 after 2113 LBFGS steps Proposed step size: 0.0042613776 New energy: -10089.7027738728 LBFGS step = 0.004261378 Function value and RMS = -10089.7027738728 0.0013101221 after 2114 LBFGS steps Proposed step size: 0.0002830172 New energy: -10089.7027752977 LBFGS step = 0.000283017 Function value and RMS = -10089.7027752977 0.0006938595 after 2115 LBFGS steps Proposed step size: 0.0016495865 New energy: -10089.7027771156 LBFGS step = 0.001649586 Function value and RMS = -10089.7027771156 0.0005290749 after 2116 LBFGS steps Proposed step size: 0.0022981079 New energy: -10089.7027790276 LBFGS step = 0.002298108 Function value and RMS = -10089.7027790276 0.0007197205 after 2117 LBFGS steps Proposed step size: 0.0029802309 New energy: -10089.7027810840 LBFGS step = 0.002980231 Function value and RMS = -10089.7027810840 0.0014702689 after 2118 LBFGS steps Proposed step size: 0.0028416742 New energy: -10089.7027836526 LBFGS step = 0.002841674 Function value and RMS = -10089.7027836526 0.0007101419 after 2119 LBFGS steps Proposed step size: 0.0009379299 New energy: -10089.7027854491 LBFGS step = 0.000937930 Function value and RMS = -10089.7027854491 0.0005840685 after 2120 LBFGS steps Proposed step size: 0.0012185936 New energy: -10089.7027875409 LBFGS step = 0.001218594 Function value and RMS = -10089.7027875409 0.0008874670 after 2121 LBFGS steps Proposed step size: 0.0028131487 New energy: -10089.7027889313 LBFGS step = 0.002813149 Function value and RMS = -10089.7027889313 0.0013068887 after 2122 LBFGS steps Proposed step size: 0.0006309671 New energy: -10089.7027906999 LBFGS step = 0.000630967 Function value and RMS = -10089.7027906999 0.0007247941 after 2123 LBFGS steps Proposed step size: 0.0019755443 New energy: -10089.7027927376 LBFGS step = 0.001975544 Function value and RMS = -10089.7027927376 0.0006313879 after 2124 LBFGS steps Proposed step size: 0.0014784711 New energy: -10089.7027940191 LBFGS step = 0.001478471 Function value and RMS = -10089.7027940191 0.0007165092 after 2125 LBFGS steps Proposed step size: 0.0038563120 New energy: -10089.7027968457 LBFGS step = 0.003856312 Function value and RMS = -10089.7027968457 0.0015040001 after 2126 LBFGS steps Proposed step size: 0.0038342977 New energy: -10089.7027992550 LBFGS step = 0.003834298 Function value and RMS = -10089.7027992550 0.0008606283 after 2127 LBFGS steps Proposed step size: 0.0004613515 New energy: -10089.7028005719 LBFGS step = 0.000461352 Function value and RMS = -10089.7028005719 0.0005335932 after 2128 LBFGS steps Proposed step size: 0.0001175737 New energy: -10089.7028022874 LBFGS step = 0.000117574 Function value and RMS = -10089.7028022874 0.0006288870 after 2129 LBFGS steps Proposed step size: 0.0018975886 New energy: -10089.7028036732 LBFGS step = 0.001897589 Function value and RMS = -10089.7028036732 0.0010032894 after 2130 LBFGS steps Proposed step size: 0.0019071854 New energy: -10089.7028055619 LBFGS step = 0.001907185 Function value and RMS = -10089.7028055619 0.0007447619 after 2131 LBFGS steps Proposed step size: 0.0037224590 New energy: -10089.7028080188 LBFGS step = 0.003722459 Function value and RMS = -10089.7028080188 0.0008952419 after 2132 LBFGS steps Proposed step size: 0.0027398418 New energy: -10089.7028095443 LBFGS step = 0.002739842 Function value and RMS = -10089.7028095443 0.0010773601 after 2133 LBFGS steps Proposed step size: 0.0001069502 New energy: -10089.7028109087 LBFGS step = 0.000106950 Function value and RMS = -10089.7028109087 0.0007488550 after 2134 LBFGS steps Proposed step size: 0.0007689391 New energy: -10089.7028136030 LBFGS step = 0.000768939 Function value and RMS = -10089.7028136030 0.0006408946 after 2135 LBFGS steps Proposed step size: 0.0013557109 New energy: -10089.7028152691 LBFGS step = 0.001355711 Function value and RMS = -10089.7028152691 0.0008376142 after 2136 LBFGS steps Proposed step size: 0.0028581073 New energy: -10089.7028178815 LBFGS step = 0.002858107 Function value and RMS = -10089.7028178815 0.0008198538 after 2137 LBFGS steps Proposed step size: 0.0025345700 New energy: -10089.7028198680 LBFGS step = 0.002534570 Function value and RMS = -10089.7028198680 0.0011867877 after 2138 LBFGS steps Proposed step size: 0.0018707509 New energy: -10089.7028223006 LBFGS step = 0.001870751 Function value and RMS = -10089.7028223006 0.0007520405 after 2139 LBFGS steps Proposed step size: 0.0019850268 New energy: -10089.7028244827 LBFGS step = 0.001985027 Function value and RMS = -10089.7028244827 0.0006794254 after 2140 LBFGS steps Proposed step size: 0.0021312211 New energy: -10089.7028263789 LBFGS step = 0.002131221 Function value and RMS = -10089.7028263789 0.0009318248 after 2141 LBFGS steps Proposed step size: 0.0034707076 New energy: -10089.7028288543 LBFGS step = 0.003470708 Function value and RMS = -10089.7028288543 0.0008669407 after 2142 LBFGS steps Proposed step size: 0.0014535286 New energy: -10089.7028310364 LBFGS step = 0.001453529 Function value and RMS = -10089.7028310364 0.0007002765 after 2143 LBFGS steps Proposed step size: 0.0020964168 New energy: -10089.7028335351 LBFGS step = 0.002096417 Function value and RMS = -10089.7028335351 0.0008982522 after 2144 LBFGS steps Proposed step size: 0.0017556846 New energy: -10089.7028354164 LBFGS step = 0.001755685 Function value and RMS = -10089.7028354164 0.0009846869 after 2145 LBFGS steps Proposed step size: 0.0013169846 New energy: -10089.7028373722 LBFGS step = 0.001316985 Function value and RMS = -10089.7028373722 0.0007554709 after 2146 LBFGS steps Proposed step size: 0.0033542066 New energy: -10089.7028398672 LBFGS step = 0.003354207 Function value and RMS = -10089.7028398672 0.0010486394 after 2147 LBFGS steps Proposed step size: 0.0013753117 New energy: -10089.7028415995 LBFGS step = 0.001375312 Function value and RMS = -10089.7028415995 0.0008256287 after 2148 LBFGS steps Proposed step size: 0.0007959011 New energy: -10089.7028430747 LBFGS step = 0.000795901 Function value and RMS = -10089.7028430747 0.0007888945 after 2149 LBFGS steps Proposed step size: 0.0030116119 New energy: -10089.7028464181 LBFGS step = 0.003011612 Function value and RMS = -10089.7028464181 0.0011745518 after 2150 LBFGS steps Proposed step size: 0.0033189080 New energy: -10089.7028475059 LBFGS step = 0.003318908 Function value and RMS = -10089.7028475059 0.0016822923 after 2151 LBFGS steps Proposed step size: 0.0004521036 New energy: -10089.7028495073 LBFGS step = 0.000452104 Function value and RMS = -10089.7028495073 0.0007416565 after 2152 LBFGS steps Proposed step size: 0.0006178016 New energy: -10089.7028511586 LBFGS step = 0.000617802 Function value and RMS = -10089.7028511586 0.0005392055 after 2153 LBFGS steps Proposed step size: 0.0018185603 New energy: -10089.7028528405 LBFGS step = 0.001818560 Function value and RMS = -10089.7028528405 0.0007308897 after 2154 LBFGS steps Proposed step size: 0.0025502477 New energy: -10089.7028553123 LBFGS step = 0.002550248 Function value and RMS = -10089.7028553123 0.0007822058 after 2155 LBFGS steps Proposed step size: 0.0058486249 New energy: -10089.7028510254 LBFGS step = 0.005848625 Function value and RMS = -10089.7028510254 0.0035792186 after 2156 LBFGS steps Proposed step size: 0.0012186722 New energy: -10089.7028589137 LBFGS step = 0.001218672 Function value and RMS = -10089.7028589137 0.0006262602 after 2157 LBFGS steps Proposed step size: 0.0000871298 New energy: -10089.7028596653 LBFGS step = 0.000087130 Function value and RMS = -10089.7028596653 0.0004942371 after 2158 LBFGS steps Proposed step size: 0.0007959548 New energy: -10089.7028618045 LBFGS step = 0.000795955 Function value and RMS = -10089.7028618045 0.0006701083 after 2159 LBFGS steps Proposed step size: 0.0015088539 New energy: -10089.7028638786 LBFGS step = 0.001508854 Function value and RMS = -10089.7028638786 0.0010200843 after 2160 LBFGS steps Proposed step size: 0.0032473041 New energy: -10089.7028665002 LBFGS step = 0.003247304 Function value and RMS = -10089.7028665002 0.0008347742 after 2161 LBFGS steps Proposed step size: 0.0013896863 New energy: -10089.7028683601 LBFGS step = 0.001389686 Function value and RMS = -10089.7028683601 0.0006036031 after 2162 LBFGS steps Proposed step size: 0.0020293087 New energy: -10089.7028704081 LBFGS step = 0.002029309 Function value and RMS = -10089.7028704081 0.0007788990 after 2163 LBFGS steps Proposed step size: 0.0018809852 New energy: -10089.7028718181 LBFGS step = 0.001880985 Function value and RMS = -10089.7028718181 0.0010021803 after 2164 LBFGS steps Proposed step size: 0.0014146976 New energy: -10089.7028735904 LBFGS step = 0.001414698 Function value and RMS = -10089.7028735904 0.0007401242 after 2165 LBFGS steps Proposed step size: 0.0031719710 New energy: -10089.7028761357 LBFGS step = 0.003171971 Function value and RMS = -10089.7028761357 0.0009742242 after 2166 LBFGS steps Proposed step size: 0.0018969779 New energy: -10089.7028775839 LBFGS step = 0.001896978 Function value and RMS = -10089.7028775839 0.0009076909 after 2167 LBFGS steps Proposed step size: 0.0005978232 New energy: -10089.7028787527 LBFGS step = 0.000597823 Function value and RMS = -10089.7028787527 0.0007142045 after 2168 LBFGS steps Proposed step size: 0.0035657810 New energy: -10089.7028815188 LBFGS step = 0.003565781 Function value and RMS = -10089.7028815188 0.0009326762 after 2169 LBFGS steps Proposed step size: 0.0016782032 New energy: -10089.7028827965 LBFGS step = 0.001678203 Function value and RMS = -10089.7028827965 0.0010013336 after 2170 LBFGS steps Proposed step size: 0.0005563819 New energy: -10089.7028839532 LBFGS step = 0.000556382 Function value and RMS = -10089.7028839532 0.0007491328 after 2171 LBFGS steps Proposed step size: 0.0034114507 New energy: -10089.7028869428 LBFGS step = 0.003411451 Function value and RMS = -10089.7028869428 0.0006529225 after 2172 LBFGS steps Proposed step size: 0.0016825645 New energy: -10089.7028881125 LBFGS step = 0.001682564 Function value and RMS = -10089.7028881125 0.0009720341 after 2173 LBFGS steps Proposed step size: 0.0012343152 New energy: -10089.7028896129 LBFGS step = 0.001234315 Function value and RMS = -10089.7028896129 0.0007737988 after 2174 LBFGS steps Proposed step size: 0.0034752775 New energy: -10089.7028919719 LBFGS step = 0.003475278 Function value and RMS = -10089.7028919719 0.0011804666 after 2175 LBFGS steps Proposed step size: 0.0016052721 New energy: -10089.7028935365 LBFGS step = 0.001605272 Function value and RMS = -10089.7028935365 0.0008651238 after 2176 LBFGS steps Proposed step size: 0.0001094222 New energy: -10089.7028944539 LBFGS step = 0.000109422 Function value and RMS = -10089.7028944539 0.0006076493 after 2177 LBFGS steps Proposed step size: 0.0012835373 New energy: -10089.7028967002 LBFGS step = 0.001283537 Function value and RMS = -10089.7028967002 0.0005377250 after 2178 LBFGS steps Proposed step size: 0.0024856980 New energy: -10089.7028981624 LBFGS step = 0.002485698 Function value and RMS = -10089.7028981624 0.0010830494 after 2179 LBFGS steps Proposed step size: 0.0022299265 New energy: -10089.7028998891 LBFGS step = 0.002229927 Function value and RMS = -10089.7028998891 0.0007767864 after 2180 LBFGS steps Proposed step size: 0.0040322397 New energy: -10089.7029025285 LBFGS step = 0.004032240 Function value and RMS = -10089.7029025285 0.0007285334 after 2181 LBFGS steps Proposed step size: 0.0030660648 New energy: -10089.7029037504 LBFGS step = 0.003066065 Function value and RMS = -10089.7029037504 0.0011214976 after 2182 LBFGS steps Proposed step size: 0.0001017181 New energy: -10089.7029051203 LBFGS step = 0.000101718 Function value and RMS = -10089.7029051203 0.0006725735 after 2183 LBFGS steps Proposed step size: 0.0001866461 New energy: -10089.7029069606 LBFGS step = 0.000186646 Function value and RMS = -10089.7029069606 0.0006041624 after 2184 LBFGS steps Proposed step size: 0.0011941861 New energy: -10089.7029084396 LBFGS step = 0.001194186 Function value and RMS = -10089.7029084396 0.0006896989 after 2185 LBFGS steps Proposed step size: 0.0038676284 New energy: -10089.7029092666 LBFGS step = 0.003867628 Function value and RMS = -10089.7029092666 0.0019481420 after 2186 LBFGS steps Proposed step size: 0.0014339412 New energy: -10089.7029120782 LBFGS step = 0.001433941 Function value and RMS = -10089.7029120782 0.0006053134 after 2187 LBFGS steps Proposed step size: 0.0007075510 New energy: -10089.7029130599 LBFGS step = 0.000707551 Function value and RMS = -10089.7029130599 0.0005052117 after 2188 LBFGS steps Proposed step size: 0.0017409454 New energy: -10089.7029145649 LBFGS step = 0.001740945 Function value and RMS = -10089.7029145649 0.0006499095 after 2189 LBFGS steps Proposed step size: 0.0021598414 New energy: -10089.7029164666 LBFGS step = 0.002159841 Function value and RMS = -10089.7029164666 0.0010926439 after 2190 LBFGS steps Proposed step size: 0.0024855151 New energy: -10089.7029187093 LBFGS step = 0.002485515 Function value and RMS = -10089.7029187093 0.0007352357 after 2191 LBFGS steps Proposed step size: 0.0010075548 New energy: -10089.7029204769 LBFGS step = 0.001007555 Function value and RMS = -10089.7029204769 0.0005646677 after 2192 LBFGS steps Proposed step size: 0.0020362782 New energy: -10089.7029220862 LBFGS step = 0.002036278 Function value and RMS = -10089.7029220862 0.0011138090 after 2193 LBFGS steps Proposed step size: 0.0007334042 New energy: -10089.7029237244 LBFGS step = 0.000733404 Function value and RMS = -10089.7029237244 0.0007406139 after 2194 LBFGS steps Proposed step size: 0.0008703452 New energy: -10089.7029247964 LBFGS step = 0.000870345 Function value and RMS = -10089.7029247964 0.0006684300 after 2195 LBFGS steps Proposed step size: 0.0029743747 New energy: -10089.7029272933 LBFGS step = 0.002974375 Function value and RMS = -10089.7029272933 0.0007943197 after 2196 LBFGS steps Proposed step size: 0.0025809839 New energy: -10089.7029281547 LBFGS step = 0.002580984 Function value and RMS = -10089.7029281547 0.0014461162 after 2197 LBFGS steps Proposed step size: 0.0005065037 New energy: -10089.7029299242 LBFGS step = 0.000506504 Function value and RMS = -10089.7029299242 0.0007716754 after 2198 LBFGS steps Proposed step size: 0.0009734973 New energy: -10089.7029317804 LBFGS step = 0.000973497 Function value and RMS = -10089.7029317804 0.0005933507 after 2199 LBFGS steps Proposed step size: 0.0010889471 New energy: -10089.7029332174 LBFGS step = 0.001088947 Function value and RMS = -10089.7029332174 0.0007264314 after 2200 LBFGS steps Proposed step size: 0.0021873119 New energy: -10089.7029357925 LBFGS step = 0.002187312 Function value and RMS = -10089.7029357925 0.0008055327 after 2201 LBFGS steps Proposed step size: 0.0052123849 New energy: -10089.7029301180 LBFGS step = 0.005212385 Function value and RMS = -10089.7029301180 0.0037672128 after 2202 LBFGS steps Proposed step size: 0.0016928522 New energy: -10089.7029388361 LBFGS step = 0.001692852 Function value and RMS = -10089.7029388361 0.0005829280 after 2203 LBFGS steps Proposed step size: 0.0000932609 New energy: -10089.7029394852 LBFGS step = 0.000093261 Function value and RMS = -10089.7029394852 0.0004695039 after 2204 LBFGS steps Proposed step size: 0.0012777710 New energy: -10089.7029414205 LBFGS step = 0.001277771 Function value and RMS = -10089.7029414205 0.0006177977 after 2205 LBFGS steps Proposed step size: 0.0014526615 New energy: -10089.7029432477 LBFGS step = 0.001452662 Function value and RMS = -10089.7029432477 0.0009527225 after 2206 LBFGS steps Proposed step size: 0.0028777170 New energy: -10089.7029453013 LBFGS step = 0.002877717 Function value and RMS = -10089.7029453013 0.0009148340 after 2207 LBFGS steps Proposed step size: 0.0005045720 New energy: -10089.7029470997 LBFGS step = 0.000504572 Function value and RMS = -10089.7029470997 0.0005715304 after 2208 LBFGS steps Proposed step size: 0.0007272689 New energy: -10089.7029488934 LBFGS step = 0.000727269 Function value and RMS = -10089.7029488934 0.0007091698 after 2209 LBFGS steps Proposed step size: 0.0010525059 New energy: -10089.7029505102 LBFGS step = 0.001052506 Function value and RMS = -10089.7029505102 0.0009315195 after 2210 LBFGS steps Proposed step size: 0.0020891928 New energy: -10089.7029530909 LBFGS step = 0.002089193 Function value and RMS = -10089.7029530909 0.0008175975 after 2211 LBFGS steps Proposed step size: 0.0020650031 New energy: -10089.7029552637 LBFGS step = 0.002065003 Function value and RMS = -10089.7029552637 0.0009030735 after 2212 LBFGS steps Proposed step size: 0.0016931056 New energy: -10089.7029572651 LBFGS step = 0.001693106 Function value and RMS = -10089.7029572651 0.0007430983 after 2213 LBFGS steps Proposed step size: 0.0010858189 New energy: -10089.7029588390 LBFGS step = 0.001085819 Function value and RMS = -10089.7029588390 0.0007441807 after 2214 LBFGS steps Proposed step size: 0.0026581307 New energy: -10089.7029607184 LBFGS step = 0.002658131 Function value and RMS = -10089.7029607184 0.0012650061 after 2215 LBFGS steps Proposed step size: 0.0012043052 New energy: -10089.7029628595 LBFGS step = 0.001204305 Function value and RMS = -10089.7029628595 0.0006540672 after 2216 LBFGS steps Proposed step size: 0.0008770311 New energy: -10089.7029643040 LBFGS step = 0.000877031 Function value and RMS = -10089.7029643040 0.0006961120 after 2217 LBFGS steps Proposed step size: 0.0019084808 New energy: -10089.7029665019 LBFGS step = 0.001908481 Function value and RMS = -10089.7029665019 0.0008925998 after 2218 LBFGS steps Proposed step size: 0.0038552810 New energy: -10089.7029675478 LBFGS step = 0.003855281 Function value and RMS = -10089.7029675478 0.0020036563 after 2219 LBFGS steps Proposed step size: 0.0004891144 New energy: -10089.7029704871 LBFGS step = 0.000489114 Function value and RMS = -10089.7029704871 0.0007895528 after 2220 LBFGS steps Proposed step size: 0.0007612809 New energy: -10089.7029720172 LBFGS step = 0.000761281 Function value and RMS = -10089.7029720172 0.0006058799 after 2221 LBFGS steps Proposed step size: 0.0014376973 New energy: -10089.7029735968 LBFGS step = 0.001437697 Function value and RMS = -10089.7029735968 0.0007729937 after 2222 LBFGS steps Proposed step size: 0.0024780968 New energy: -10089.7029762510 LBFGS step = 0.002478097 Function value and RMS = -10089.7029762510 0.0008675418 after 2223 LBFGS steps Proposed step size: 0.0054762086 New energy: -10089.7029752517 LBFGS step = 0.005476209 Function value and RMS = -10089.7029752517 0.0029693792 after 2224 LBFGS steps Proposed step size: 0.0001069778 New energy: -10089.7029809179 LBFGS step = 0.000106978 Function value and RMS = -10089.7029809179 0.0007083199 after 2225 LBFGS steps Proposed step size: 0.0001148840 New energy: -10089.7029821137 LBFGS step = 0.000114884 Function value and RMS = -10089.7029821137 0.0005132935 after 2226 LBFGS steps Proposed step size: 0.0013143199 New energy: -10089.7029840415 LBFGS step = 0.001314320 Function value and RMS = -10089.7029840415 0.0006876086 after 2227 LBFGS steps Proposed step size: 0.0021549891 New energy: -10089.7029866688 LBFGS step = 0.002154989 Function value and RMS = -10089.7029866688 0.0008360059 after 2228 LBFGS steps Proposed step size: 0.0063347356 New energy: -10089.7029854460 LBFGS step = 0.006334736 Function value and RMS = -10089.7029854460 0.0027886763 after 2229 LBFGS steps Proposed step size: 0.0010137524 New energy: -10089.7029910842 LBFGS step = 0.001013752 Function value and RMS = -10089.7029910842 0.0006135026 after 2230 LBFGS steps Proposed step size: 0.0001432165 New energy: -10089.7029921180 LBFGS step = 0.000143217 Function value and RMS = -10089.7029921180 0.0005234678 after 2231 LBFGS steps Proposed step size: 0.0013388658 New energy: -10089.7029939741 LBFGS step = 0.001338866 Function value and RMS = -10089.7029939741 0.0006649373 after 2232 LBFGS steps Proposed step size: 0.0022849460 New energy: -10089.7029951969 LBFGS step = 0.002284946 Function value and RMS = -10089.7029951969 0.0016548165 after 2233 LBFGS steps Proposed step size: 0.0014180938 New energy: -10089.7029975075 LBFGS step = 0.001418094 Function value and RMS = -10089.7029975075 0.0007290091 after 2234 LBFGS steps Proposed step size: 0.0014168213 New energy: -10089.7029989520 LBFGS step = 0.001416821 Function value and RMS = -10089.7029989520 0.0005386384 after 2235 LBFGS steps Proposed step size: 0.0014406511 New energy: -10089.7030003360 LBFGS step = 0.001440651 Function value and RMS = -10089.7030003360 0.0006732053 after 2236 LBFGS steps Proposed step size: 0.0024160827 New energy: -10089.7030026568 LBFGS step = 0.002416083 Function value and RMS = -10089.7030026568 0.0009130982 after 2237 LBFGS steps Proposed step size: 0.0044975739 New energy: -10089.7030040473 LBFGS step = 0.004497574 Function value and RMS = -10089.7030040473 0.0016394078 after 2238 LBFGS steps Proposed step size: 0.0005542357 New energy: -10089.7030066680 LBFGS step = 0.000554236 Function value and RMS = -10089.7030066680 0.0005896457 after 2239 LBFGS steps Proposed step size: 0.0001667834 New energy: -10089.7030078713 LBFGS step = 0.000166783 Function value and RMS = -10089.7030078713 0.0006123190 after 2240 LBFGS steps Proposed step size: 0.0007875966 New energy: -10089.7030095858 LBFGS step = 0.000787597 Function value and RMS = -10089.7030095858 0.0007515121 after 2241 LBFGS steps Proposed step size: 0.0028110733 New energy: -10089.7030115267 LBFGS step = 0.002811073 Function value and RMS = -10089.7030115267 0.0015826014 after 2242 LBFGS steps Proposed step size: 0.0025040720 New energy: -10089.7030140935 LBFGS step = 0.002504072 Function value and RMS = -10089.7030140935 0.0006864664 after 2243 LBFGS steps Proposed step size: 0.0013864417 New energy: -10089.7030154485 LBFGS step = 0.001386442 Function value and RMS = -10089.7030154485 0.0005349250 after 2244 LBFGS steps Proposed step size: 0.0021522893 New energy: -10089.7030171370 LBFGS step = 0.002152289 Function value and RMS = -10089.7030171370 0.0007152839 after 2245 LBFGS steps Proposed step size: 0.0022075296 New energy: -10089.7030184530 LBFGS step = 0.002207530 Function value and RMS = -10089.7030184530 0.0012383965 after 2246 LBFGS steps Proposed step size: 0.0007983439 New energy: -10089.7030201033 LBFGS step = 0.000798344 Function value and RMS = -10089.7030201033 0.0007013173 after 2247 LBFGS steps Proposed step size: 0.0008094957 New energy: -10089.7030219976 LBFGS step = 0.000809496 Function value and RMS = -10089.7030219976 0.0005669285 after 2248 LBFGS steps Proposed step size: 0.0007771137 New energy: -10089.7030232819 LBFGS step = 0.000777114 Function value and RMS = -10089.7030232819 0.0007192391 after 2249 LBFGS steps Proposed step size: 0.0023718780 New energy: -10089.7030251417 LBFGS step = 0.002371878 Function value and RMS = -10089.7030251417 0.0010984067 after 2250 LBFGS steps Proposed step size: 0.0017918402 New energy: -10089.7030271841 LBFGS step = 0.001791840 Function value and RMS = -10089.7030271841 0.0007315637 after 2251 LBFGS steps Proposed step size: 0.0013048366 New energy: -10089.7030287096 LBFGS step = 0.001304837 Function value and RMS = -10089.7030287096 0.0006370914 after 2252 LBFGS steps Proposed step size: 0.0019979257 New energy: -10089.7030304354 LBFGS step = 0.001997926 Function value and RMS = -10089.7030304354 0.0010567073 after 2253 LBFGS steps Proposed step size: 0.0017200072 New energy: -10089.7030321732 LBFGS step = 0.001720007 Function value and RMS = -10089.7030321732 0.0007885236 after 2254 LBFGS steps Proposed step size: 0.0010678140 New energy: -10089.7030338049 LBFGS step = 0.001067814 Function value and RMS = -10089.7030338049 0.0006822635 after 2255 LBFGS steps Proposed step size: 0.0022835095 New energy: -10089.7030363213 LBFGS step = 0.002283509 Function value and RMS = -10089.7030363213 0.0010231003 after 2256 LBFGS steps Proposed step size: 0.0022606385 New energy: -10089.7030374594 LBFGS step = 0.002260638 Function value and RMS = -10089.7030374594 0.0013470356 after 2257 LBFGS steps Proposed step size: 0.0001837310 New energy: -10089.7030390073 LBFGS step = 0.000183731 Function value and RMS = -10089.7030390073 0.0006907221 after 2258 LBFGS steps Proposed step size: 0.0007385733 New energy: -10089.7030406399 LBFGS step = 0.000738573 Function value and RMS = -10089.7030406399 0.0005545107 after 2259 LBFGS steps Proposed step size: 0.0015233284 New energy: -10089.7030420052 LBFGS step = 0.001523328 Function value and RMS = -10089.7030420052 0.0006709359 after 2260 LBFGS steps Proposed step size: 0.0025455122 New energy: -10089.7030444685 LBFGS step = 0.002545512 Function value and RMS = -10089.7030444685 0.0008739268 after 2261 LBFGS steps Proposed step size: 0.0060499739 New energy: -10089.7030441938 LBFGS step = 0.006049974 Function value and RMS = -10089.7030441938 0.0020896798 after 2262 LBFGS steps Proposed step size: 0.0017546370 New energy: -10089.7030475968 LBFGS step = 0.001754637 Function value and RMS = -10089.7030475968 0.0005313927 after 2263 LBFGS steps Proposed step size: 0.0002062346 New energy: -10089.7030482711 LBFGS step = 0.000206235 Function value and RMS = -10089.7030482711 0.0004858566 after 2264 LBFGS steps Proposed step size: 0.0008121199 New energy: -10089.7030499931 LBFGS step = 0.000812120 Function value and RMS = -10089.7030499931 0.0006561015 after 2265 LBFGS steps Proposed step size: 0.0022571765 New energy: -10089.7030516965 LBFGS step = 0.002257176 Function value and RMS = -10089.7030516965 0.0012635979 after 2266 LBFGS steps Proposed step size: 0.0025417172 New energy: -10089.7030537222 LBFGS step = 0.002541717 Function value and RMS = -10089.7030537222 0.0006975987 after 2267 LBFGS steps Proposed step size: 0.0015788372 New energy: -10089.7030551080 LBFGS step = 0.001578837 Function value and RMS = -10089.7030551080 0.0005301410 after 2268 LBFGS steps Proposed step size: 0.0022747380 New energy: -10089.7030568104 LBFGS step = 0.002274738 Function value and RMS = -10089.7030568104 0.0007660725 after 2269 LBFGS steps Proposed step size: 0.0019927561 New energy: -10089.7030580444 LBFGS step = 0.001992756 Function value and RMS = -10089.7030580444 0.0010401821 after 2270 LBFGS steps Proposed step size: 0.0005793943 New energy: -10089.7030594908 LBFGS step = 0.000579394 Function value and RMS = -10089.7030594908 0.0006861448 after 2271 LBFGS steps Proposed step size: 0.0009502224 New energy: -10089.7030615052 LBFGS step = 0.000950222 Function value and RMS = -10089.7030615052 0.0005906895 after 2272 LBFGS steps Proposed step size: 0.0008449823 New energy: -10089.7030625287 LBFGS step = 0.000844982 Function value and RMS = -10089.7030625287 0.0008142200 after 2273 LBFGS steps Proposed step size: 0.0012986762 New energy: -10089.7030639164 LBFGS step = 0.001298676 Function value and RMS = -10089.7030639164 0.0007175024 after 2274 LBFGS steps Proposed step size: 0.0034096009 New energy: -10089.7030656738 LBFGS step = 0.003409601 Function value and RMS = -10089.7030656738 0.0014431673 after 2275 LBFGS steps Proposed step size: 0.0013316975 New energy: -10089.7030677889 LBFGS step = 0.001331697 Function value and RMS = -10089.7030677889 0.0005736078 after 2276 LBFGS steps Proposed step size: 0.0001007160 New energy: -10089.7030686876 LBFGS step = 0.000100716 Function value and RMS = -10089.7030686876 0.0005451330 after 2277 LBFGS steps Proposed step size: 0.0013431495 New energy: -10089.7030708892 LBFGS step = 0.001343150 Function value and RMS = -10089.7030708892 0.0008778094 after 2278 LBFGS steps Proposed step size: 0.0027307526 New energy: -10089.7030715561 LBFGS step = 0.002730753 Function value and RMS = -10089.7030715561 0.0018087129 after 2279 LBFGS steps Proposed step size: 0.0000461726 New energy: -10089.7030737381 LBFGS step = 0.000046173 Function value and RMS = -10089.7030737381 0.0006991022 after 2280 LBFGS steps Proposed step size: 0.0008737192 New energy: -10089.7030750588 LBFGS step = 0.000873719 Function value and RMS = -10089.7030750588 0.0005078385 after 2281 LBFGS steps Proposed step size: 0.0017741600 New energy: -10089.7030765461 LBFGS step = 0.001774160 Function value and RMS = -10089.7030765461 0.0007052896 after 2282 LBFGS steps Proposed step size: 0.0024571402 New energy: -10089.7030788604 LBFGS step = 0.002457140 Function value and RMS = -10089.7030788604 0.0008031161 after 2283 LBFGS steps Proposed step size: 0.0062849731 New energy: -10089.7030755943 LBFGS step = 0.006284973 Function value and RMS = -10089.7030755943 0.0033525748 after 2284 LBFGS steps Proposed step size: 0.0017111437 New energy: -10089.7030825838 LBFGS step = 0.001711144 Function value and RMS = -10089.7030825838 0.0006402538 after 2285 LBFGS steps Proposed step size: 0.0001571879 New energy: -10089.7030834518 LBFGS step = 0.000157188 Function value and RMS = -10089.7030834518 0.0004896752 after 2286 LBFGS steps Proposed step size: 0.0009583427 New energy: -10089.7030854756 LBFGS step = 0.000958343 Function value and RMS = -10089.7030854756 0.0006546208 after 2287 LBFGS steps Proposed step size: 0.0019029272 New energy: -10089.7030875785 LBFGS step = 0.001902927 Function value and RMS = -10089.7030875785 0.0008118197 after 2288 LBFGS steps Proposed step size: 0.0060442951 New energy: -10089.7030879511 LBFGS step = 0.006044295 Function value and RMS = -10089.7030879511 0.0021211079 after 2289 LBFGS steps Proposed step size: 0.0005954717 New energy: -10089.7030916559 LBFGS step = 0.000595472 Function value and RMS = -10089.7030916559 0.0005822179 after 2290 LBFGS steps Proposed step size: 0.0002499121 New energy: -10089.7030925648 LBFGS step = 0.000249912 Function value and RMS = -10089.7030925648 0.0005517364 after 2291 LBFGS steps Proposed step size: 0.0015361177 New energy: -10089.7030945215 LBFGS step = 0.001536118 Function value and RMS = -10089.7030945215 0.0007413951 after 2292 LBFGS steps Proposed step size: 0.0027038365 New energy: -10089.7030959120 LBFGS step = 0.002703836 Function value and RMS = -10089.7030959120 0.0017694647 after 2293 LBFGS steps Proposed step size: 0.0016139687 New energy: -10089.7030984154 LBFGS step = 0.001613969 Function value and RMS = -10089.7030984154 0.0007409791 after 2294 LBFGS steps Proposed step size: 0.0012771139 New energy: -10089.7030998589 LBFGS step = 0.001277114 Function value and RMS = -10089.7030998589 0.0005346208 after 2295 LBFGS steps Proposed step size: 0.0014586226 New energy: -10089.7031011805 LBFGS step = 0.001458623 Function value and RMS = -10089.7031011805 0.0006430599 after 2296 LBFGS steps Proposed step size: 0.0023513550 New energy: -10089.7031031232 LBFGS step = 0.002351355 Function value and RMS = -10089.7031031232 0.0009038690 after 2297 LBFGS steps Proposed step size: 0.0034889286 New energy: -10089.7031049598 LBFGS step = 0.003488929 Function value and RMS = -10089.7031049598 0.0010474807 after 2298 LBFGS steps Proposed step size: 0.0001553691 New energy: -10089.7031066362 LBFGS step = 0.000155369 Function value and RMS = -10089.7031066362 0.0005553157 after 2299 LBFGS steps Proposed step size: 0.0002672596 New energy: -10089.7031081617 LBFGS step = 0.000267260 Function value and RMS = -10089.7031081617 0.0006705177 after 2300 LBFGS steps Proposed step size: 0.0010406192 New energy: -10089.7031097198 LBFGS step = 0.001040619 Function value and RMS = -10089.7031097198 0.0008257217 after 2301 LBFGS steps Proposed step size: 0.0038748378 New energy: -10089.7031111345 LBFGS step = 0.003874838 Function value and RMS = -10089.7031111345 0.0017121838 after 2302 LBFGS steps Proposed step size: 0.0010687157 New energy: -10089.7031137170 LBFGS step = 0.001068716 Function value and RMS = -10089.7031137170 0.0006032992 after 2303 LBFGS steps Proposed step size: 0.0008014599 New energy: -10089.7031146316 LBFGS step = 0.000801460 Function value and RMS = -10089.7031146316 0.0005473518 after 2304 LBFGS steps Proposed step size: 0.0015665125 New energy: -10089.7031159643 LBFGS step = 0.001566513 Function value and RMS = -10089.7031159643 0.0006898255 after 2305 LBFGS steps Proposed step size: 0.0025301250 New energy: -10089.7031179229 LBFGS step = 0.002530125 Function value and RMS = -10089.7031179229 0.0011800047 after 2306 LBFGS steps Proposed step size: 0.0024432020 New energy: -10089.7031200314 LBFGS step = 0.002443202 Function value and RMS = -10089.7031200314 0.0007538872 after 2307 LBFGS steps Proposed step size: 0.0010534938 New energy: -10089.7031218018 LBFGS step = 0.001053494 Function value and RMS = -10089.7031218018 0.0006094868 after 2308 LBFGS steps Proposed step size: 0.0014472810 New energy: -10089.7031237986 LBFGS step = 0.001447281 Function value and RMS = -10089.7031237986 0.0011110685 after 2309 LBFGS steps Proposed step size: 0.0010988147 New energy: -10089.7031256501 LBFGS step = 0.001098815 Function value and RMS = -10089.7031256501 0.0008566672 after 2310 LBFGS steps Proposed step size: 0.0015351308 New energy: -10089.7031275369 LBFGS step = 0.001535131 Function value and RMS = -10089.7031275369 0.0007714558 after 2311 LBFGS steps Proposed step size: 0.0032617613 New energy: -10089.7031301232 LBFGS step = 0.003261761 Function value and RMS = -10089.7031301232 0.0010046775 after 2312 LBFGS steps Proposed step size: 0.0030454412 New energy: -10089.7031314373 LBFGS step = 0.003045441 Function value and RMS = -10089.7031314373 0.0012883353 after 2313 LBFGS steps Proposed step size: 0.0000438676 New energy: -10089.7031330625 LBFGS step = 0.000043868 Function value and RMS = -10089.7031330625 0.0007250008 after 2314 LBFGS steps Proposed step size: 0.0008098218 New energy: -10089.7031350732 LBFGS step = 0.000809822 Function value and RMS = -10089.7031350732 0.0006440146 after 2315 LBFGS steps Proposed step size: 0.0012203587 New energy: -10089.7031365782 LBFGS step = 0.001220359 Function value and RMS = -10089.7031365782 0.0007521019 after 2316 LBFGS steps Proposed step size: 0.0030589758 New energy: -10089.7031396711 LBFGS step = 0.003058976 Function value and RMS = -10089.7031396711 0.0011811003 after 2317 LBFGS steps Proposed step size: 0.0051277120 New energy: -10089.7031419845 LBFGS step = 0.005127712 Function value and RMS = -10089.7031419845 0.0013052175 after 2318 LBFGS steps Proposed step size: 0.0000739883 New energy: -10089.7031443426 LBFGS step = 0.000073988 Function value and RMS = -10089.7031443426 0.0005874682 after 2319 LBFGS steps Proposed step size: 0.0005040491 New energy: -10089.7031458663 LBFGS step = 0.000504049 Function value and RMS = -10089.7031458663 0.0006719255 after 2320 LBFGS steps Proposed step size: 0.0014923798 New energy: -10089.7031475510 LBFGS step = 0.001492380 Function value and RMS = -10089.7031475510 0.0008426348 after 2321 LBFGS steps Proposed step size: 0.0044653566 New energy: -10089.7031491967 LBFGS step = 0.004465357 Function value and RMS = -10089.7031491967 0.0018754492 after 2322 LBFGS steps Proposed step size: 0.0011974745 New energy: -10089.7031522440 LBFGS step = 0.001197475 Function value and RMS = -10089.7031522440 0.0006626002 after 2323 LBFGS steps Proposed step size: 0.0008465410 New energy: -10089.7031534621 LBFGS step = 0.000846541 Function value and RMS = -10089.7031534621 0.0005927907 after 2324 LBFGS steps Proposed step size: 0.0017028450 New energy: -10089.7031551590 LBFGS step = 0.001702845 Function value and RMS = -10089.7031551590 0.0007260810 after 2325 LBFGS steps Proposed step size: 0.0031520168 New energy: -10089.7031570468 LBFGS step = 0.003152017 Function value and RMS = -10089.7031570468 0.0014482394 after 2326 LBFGS steps Proposed step size: 0.0021503165 New energy: -10089.7031594552 LBFGS step = 0.002150317 Function value and RMS = -10089.7031594552 0.0007602761 after 2327 LBFGS steps Proposed step size: 0.0011221456 New energy: -10089.7031610906 LBFGS step = 0.001122146 Function value and RMS = -10089.7031610906 0.0005895999 after 2328 LBFGS steps Proposed step size: 0.0015090057 New energy: -10089.7031629533 LBFGS step = 0.001509006 Function value and RMS = -10089.7031629533 0.0007703843 after 2329 LBFGS steps Proposed step size: 0.0023347429 New energy: -10089.7031642906 LBFGS step = 0.002334743 Function value and RMS = -10089.7031642906 0.0013649073 after 2330 LBFGS steps Proposed step size: 0.0008998848 New energy: -10089.7031660611 LBFGS step = 0.000899885 Function value and RMS = -10089.7031660611 0.0007287067 after 2331 LBFGS steps Proposed step size: 0.0014529884 New energy: -10089.7031677673 LBFGS step = 0.001452988 Function value and RMS = -10089.7031677673 0.0005758569 after 2332 LBFGS steps Proposed step size: 0.0012409499 New energy: -10089.7031688737 LBFGS step = 0.001240950 Function value and RMS = -10089.7031688737 0.0006466005 after 2333 LBFGS steps Proposed step size: 0.0027030405 New energy: -10089.7031710567 LBFGS step = 0.002703040 Function value and RMS = -10089.7031710567 0.0009712981 after 2334 LBFGS steps Proposed step size: 0.0036333862 New energy: -10089.7031722106 LBFGS step = 0.003633386 Function value and RMS = -10089.7031722106 0.0012350102 after 2335 LBFGS steps Proposed step size: 0.0005754357 New energy: -10089.7031738376 LBFGS step = 0.000575436 Function value and RMS = -10089.7031738376 0.0005317076 after 2336 LBFGS steps Proposed step size: 0.0000677756 New energy: -10089.7031748584 LBFGS step = 0.000067776 Function value and RMS = -10089.7031748584 0.0005555211 after 2337 LBFGS steps Proposed step size: 0.0008237193 New energy: -10089.7031761035 LBFGS step = 0.000823719 Function value and RMS = -10089.7031761035 0.0006931753 after 2338 LBFGS steps Proposed step size: 0.0026843071 New energy: -10089.7031781776 LBFGS step = 0.002684307 Function value and RMS = -10089.7031781776 0.0011454005 after 2339 LBFGS steps Proposed step size: 0.0037133946 New energy: -10089.7031798540 LBFGS step = 0.003713395 Function value and RMS = -10089.7031798540 0.0008734211 after 2340 LBFGS steps Proposed step size: 0.0004390188 New energy: -10089.7031812081 LBFGS step = 0.000439019 Function value and RMS = -10089.7031812081 0.0005019052 after 2341 LBFGS steps Proposed step size: 0.0011528292 New energy: -10089.7031826451 LBFGS step = 0.001152829 Function value and RMS = -10089.7031826451 0.0006305112 after 2342 LBFGS steps Proposed step size: 0.0013502222 New energy: -10089.7031838717 LBFGS step = 0.001350222 Function value and RMS = -10089.7031838717 0.0008010118 after 2343 LBFGS steps Proposed step size: 0.0023699731 New energy: -10089.7031857977 LBFGS step = 0.002369973 Function value and RMS = -10089.7031857977 0.0007188312 after 2344 LBFGS steps Proposed step size: 0.0016563857 New energy: -10089.7031874377 LBFGS step = 0.001656386 Function value and RMS = -10089.7031874377 0.0007680775 after 2345 LBFGS steps Proposed step size: 0.0013743729 New energy: -10089.7031890061 LBFGS step = 0.001374373 Function value and RMS = -10089.7031890061 0.0006626257 after 2346 LBFGS steps Proposed step size: 0.0007399768 New energy: -10089.7031902121 LBFGS step = 0.000739977 Function value and RMS = -10089.7031902121 0.0006300525 after 2347 LBFGS steps Proposed step size: 0.0014211782 New energy: -10089.7031916725 LBFGS step = 0.001421178 Function value and RMS = -10089.7031916725 0.0007309025 after 2348 LBFGS steps Proposed step size: 0.0019777804 New energy: -10089.7031929186 LBFGS step = 0.001977780 Function value and RMS = -10089.7031929186 0.0007141924 after 2349 LBFGS steps Proposed step size: 0.0007923513 New energy: -10089.7031939989 LBFGS step = 0.000792351 Function value and RMS = -10089.7031939989 0.0005724855 after 2350 LBFGS steps Proposed step size: 0.0018038994 New energy: -10089.7031956520 LBFGS step = 0.001803899 Function value and RMS = -10089.7031956520 0.0006832138 after 2351 LBFGS steps Proposed step size: 0.0015956449 New energy: -10089.7031967845 LBFGS step = 0.001595645 Function value and RMS = -10089.7031967845 0.0009919847 after 2352 LBFGS steps Proposed step size: 0.0007641427 New energy: -10089.7031980427 LBFGS step = 0.000764143 Function value and RMS = -10089.7031980427 0.0006405157 after 2353 LBFGS steps Proposed step size: 0.0013393420 New energy: -10089.7031996623 LBFGS step = 0.001339342 Function value and RMS = -10089.7031996623 0.0005896892 after 2354 LBFGS steps Proposed step size: 0.0010579881 New energy: -10089.7032005582 LBFGS step = 0.001057988 Function value and RMS = -10089.7032005582 0.0007201564 after 2355 LBFGS steps Proposed step size: 0.0019042942 New energy: -10089.7032021275 LBFGS step = 0.001904294 Function value and RMS = -10089.7032021275 0.0006245154 after 2356 LBFGS steps Proposed step size: 0.0019127954 New energy: -10089.7032033941 LBFGS step = 0.001912795 Function value and RMS = -10089.7032033941 0.0010602553 after 2357 LBFGS steps Proposed step size: 0.0007846184 New energy: -10089.7032046551 LBFGS step = 0.000784618 Function value and RMS = -10089.7032046551 0.0005969136 after 2358 LBFGS steps Proposed step size: 0.0006308066 New energy: -10089.7032058397 LBFGS step = 0.000630807 Function value and RMS = -10089.7032058397 0.0005604220 after 2359 LBFGS steps Proposed step size: 0.0010088954 New energy: -10089.7032070113 LBFGS step = 0.001008895 Function value and RMS = -10089.7032070113 0.0006839323 after 2360 LBFGS steps Proposed step size: 0.0022073860 New energy: -10089.7032080926 LBFGS step = 0.002207386 Function value and RMS = -10089.7032080926 0.0011303182 after 2361 LBFGS steps Proposed step size: 0.0005415648 New energy: -10089.7032094952 LBFGS step = 0.000541565 Function value and RMS = -10089.7032094952 0.0005741903 after 2362 LBFGS steps Proposed step size: 0.0009231945 New energy: -10089.7032106947 LBFGS step = 0.000923195 Function value and RMS = -10089.7032106947 0.0005828239 after 2363 LBFGS steps Proposed step size: 0.0012296494 New energy: -10089.7032119213 LBFGS step = 0.001229649 Function value and RMS = -10089.7032119213 0.0006786165 after 2364 LBFGS steps Proposed step size: 0.0025980358 New energy: -10089.7032136088 LBFGS step = 0.002598036 Function value and RMS = -10089.7032136088 0.0013057957 after 2365 LBFGS steps Proposed step size: 0.0021031033 New energy: -10089.7032155152 LBFGS step = 0.002103103 Function value and RMS = -10089.7032155152 0.0005887616 after 2366 LBFGS steps Proposed step size: 0.0006544430 New energy: -10089.7032165807 LBFGS step = 0.000654443 Function value and RMS = -10089.7032165807 0.0004856320 after 2367 LBFGS steps Proposed step size: 0.0012603352 New energy: -10089.7032181509 LBFGS step = 0.001260335 Function value and RMS = -10089.7032181509 0.0006887294 after 2368 LBFGS steps Proposed step size: 0.0020861443 New energy: -10089.7032190412 LBFGS step = 0.002086144 Function value and RMS = -10089.7032190412 0.0012959904 after 2369 LBFGS steps Proposed step size: 0.0005451774 New energy: -10089.7032205332 LBFGS step = 0.000545177 Function value and RMS = -10089.7032205332 0.0006575937 after 2370 LBFGS steps Proposed step size: 0.0011860467 New energy: -10089.7032219106 LBFGS step = 0.001186047 Function value and RMS = -10089.7032219106 0.0005055415 after 2371 LBFGS steps Proposed step size: 0.0011348578 New energy: -10089.7032227814 LBFGS step = 0.001134858 Function value and RMS = -10089.7032227814 0.0006052022 after 2372 LBFGS steps Proposed step size: 0.0023417739 New energy: -10089.7032247987 LBFGS step = 0.002341774 Function value and RMS = -10089.7032247987 0.0007830916 after 2373 LBFGS steps Proposed step size: 0.0044996919 New energy: -10089.7032247037 LBFGS step = 0.004499692 Function value and RMS = -10089.7032247037 0.0018676077 after 2374 LBFGS steps Proposed step size: 0.0010825110 New energy: -10089.7032275852 LBFGS step = 0.001082511 Function value and RMS = -10089.7032275852 0.0004981920 after 2375 LBFGS steps Proposed step size: 0.0001989162 New energy: -10089.7032282092 LBFGS step = 0.000198916 Function value and RMS = -10089.7032282092 0.0004395047 after 2376 LBFGS steps Proposed step size: 0.0005785487 New energy: -10089.7032294292 LBFGS step = 0.000578549 Function value and RMS = -10089.7032294292 0.0005816101 after 2377 LBFGS steps Proposed step size: 0.0017179375 New energy: -10089.7032303810 LBFGS step = 0.001717937 Function value and RMS = -10089.7032303810 0.0012150752 after 2378 LBFGS steps Proposed step size: 0.0014668089 New energy: -10089.7032320593 LBFGS step = 0.001466809 Function value and RMS = -10089.7032320593 0.0005917475 after 2379 LBFGS steps Proposed step size: 0.0014703260 New energy: -10089.7032330763 LBFGS step = 0.001470326 Function value and RMS = -10089.7032330763 0.0004687691 after 2380 LBFGS steps Proposed step size: 0.0015842796 New energy: -10089.7032341463 LBFGS step = 0.001584280 Function value and RMS = -10089.7032341463 0.0005866833 after 2381 LBFGS steps Proposed step size: 0.0021460623 New energy: -10089.7032355582 LBFGS step = 0.002146062 Function value and RMS = -10089.7032355582 0.0009725714 after 2382 LBFGS steps Proposed step size: 0.0020993624 New energy: -10089.7032373203 LBFGS step = 0.002099362 Function value and RMS = -10089.7032373203 0.0007015028 after 2383 LBFGS steps Proposed step size: 0.0003289921 New energy: -10089.7032386158 LBFGS step = 0.000328992 Function value and RMS = -10089.7032386158 0.0005191898 after 2384 LBFGS steps Proposed step size: 0.0006824510 New energy: -10089.7032402754 LBFGS step = 0.000682451 Function value and RMS = -10089.7032402754 0.0008749122 after 2385 LBFGS steps Proposed step size: 0.0008388406 New energy: -10089.7032413809 LBFGS step = 0.000838841 Function value and RMS = -10089.7032413809 0.0008049550 after 2386 LBFGS steps Proposed step size: 0.0009494358 New energy: -10089.7032423969 LBFGS step = 0.000949436 Function value and RMS = -10089.7032423969 0.0006507251 after 2387 LBFGS steps Proposed step size: 0.0037022766 New energy: -10089.7032444077 LBFGS step = 0.003702277 Function value and RMS = -10089.7032444077 0.0009554739 after 2388 LBFGS steps Proposed step size: 0.0013534272 New energy: -10089.7032453334 LBFGS step = 0.001353427 Function value and RMS = -10089.7032453334 0.0009386624 after 2389 LBFGS steps Proposed step size: 0.0000944155 New energy: -10089.7032461539 LBFGS step = 0.000094415 Function value and RMS = -10089.7032461539 0.0006264744 after 2390 LBFGS steps Proposed step size: 0.0007038991 New energy: -10089.7032480678 LBFGS step = 0.000703899 Function value and RMS = -10089.7032480678 0.0004998387 after 2391 LBFGS steps Proposed step size: 0.0009886741 New energy: -10089.7032489832 LBFGS step = 0.000988674 Function value and RMS = -10089.7032489832 0.0005763843 after 2392 LBFGS steps Proposed step size: 0.0036233561 New energy: -10089.7032485725 LBFGS step = 0.003623356 Function value and RMS = -10089.7032485725 0.0023957195 after 2393 LBFGS steps Proposed step size: 0.0004709508 New energy: -10089.7032520575 LBFGS step = 0.000470951 Function value and RMS = -10089.7032520575 0.0006046756 after 2394 LBFGS steps Proposed step size: 0.0003914687 New energy: -10089.7032530056 LBFGS step = 0.000391469 Function value and RMS = -10089.7032530056 0.0004241318 after 2395 LBFGS steps Proposed step size: 0.0014073761 New energy: -10089.7032544045 LBFGS step = 0.001407376 Function value and RMS = -10089.7032544045 0.0005769574 after 2396 LBFGS steps Proposed step size: 0.0017470864 New energy: -10089.7032562159 LBFGS step = 0.001747086 Function value and RMS = -10089.7032562159 0.0006908079 after 2397 LBFGS steps Proposed step size: 0.0053703001 New energy: -10089.7032545637 LBFGS step = 0.005370300 Function value and RMS = -10089.7032545637 0.0026786642 after 2398 LBFGS steps Proposed step size: 0.0011362398 New energy: -10089.7032594057 LBFGS step = 0.001136240 Function value and RMS = -10089.7032594057 0.0005214279 after 2399 LBFGS steps Proposed step size: 0.0001160229 New energy: -10089.7032599486 LBFGS step = 0.000116023 Function value and RMS = -10089.7032599486 0.0004334321 after 2400 LBFGS steps Proposed step size: 0.0009212533 New energy: -10089.7032614630 LBFGS step = 0.000921253 Function value and RMS = -10089.7032614630 0.0005536437 after 2401 LBFGS steps Proposed step size: 0.0018821715 New energy: -10089.7032627361 LBFGS step = 0.001882171 Function value and RMS = -10089.7032627361 0.0012009462 after 2402 LBFGS steps Proposed step size: 0.0016404738 New energy: -10089.7032643110 LBFGS step = 0.001640474 Function value and RMS = -10089.7032643110 0.0006164594 after 2403 LBFGS steps Proposed step size: 0.0014613845 New energy: -10089.7032653792 LBFGS step = 0.001461385 Function value and RMS = -10089.7032653792 0.0004799609 after 2404 LBFGS steps Proposed step size: 0.0015857686 New energy: -10089.7032666048 LBFGS step = 0.001585769 Function value and RMS = -10089.7032666048 0.0005970001 after 2405 LBFGS steps Proposed step size: 0.0022818443 New energy: -10089.7032676209 LBFGS step = 0.002281844 Function value and RMS = -10089.7032676209 0.0011299981 after 2406 LBFGS steps Proposed step size: 0.0005262709 New energy: -10089.7032689508 LBFGS step = 0.000526271 Function value and RMS = -10089.7032689508 0.0005944852 after 2407 LBFGS steps Proposed step size: 0.0003775316 New energy: -10089.7032701354 LBFGS step = 0.000377532 Function value and RMS = -10089.7032701354 0.0005133433 after 2408 LBFGS steps Proposed step size: 0.0006815096 New energy: -10089.7032713564 LBFGS step = 0.000681510 Function value and RMS = -10089.7032713564 0.0006011698 after 2409 LBFGS steps Proposed step size: 0.0020440373 New energy: -10089.7032724684 LBFGS step = 0.002044037 Function value and RMS = -10089.7032724684 0.0013603691 after 2410 LBFGS steps Proposed step size: 0.0012061851 New energy: -10089.7032741020 LBFGS step = 0.001206185 Function value and RMS = -10089.7032741020 0.0005928096 after 2411 LBFGS steps Proposed step size: 0.0009121275 New energy: -10089.7032751329 LBFGS step = 0.000912128 Function value and RMS = -10089.7032751329 0.0004964687 after 2412 LBFGS steps Proposed step size: 0.0014202382 New energy: -10089.7032762952 LBFGS step = 0.001420238 Function value and RMS = -10089.7032762952 0.0005876132 after 2413 LBFGS steps Proposed step size: 0.0019053729 New energy: -10089.7032777667 LBFGS step = 0.001905373 Function value and RMS = -10089.7032777667 0.0009430323 after 2414 LBFGS steps Proposed step size: 0.0021325254 New energy: -10089.7032793090 LBFGS step = 0.002132525 Function value and RMS = -10089.7032793090 0.0006403397 after 2415 LBFGS steps Proposed step size: 0.0003778654 New energy: -10089.7032803381 LBFGS step = 0.000377865 Function value and RMS = -10089.7032803381 0.0004635608 after 2416 LBFGS steps Proposed step size: 0.0007234386 New energy: -10089.7032818021 LBFGS step = 0.000723439 Function value and RMS = -10089.7032818021 0.0007032809 after 2417 LBFGS steps Proposed step size: 0.0010529166 New energy: -10089.7032828080 LBFGS step = 0.001052917 Function value and RMS = -10089.7032828080 0.0008699941 after 2418 LBFGS steps Proposed step size: 0.0009156911 New energy: -10089.7032838641 LBFGS step = 0.000915691 Function value and RMS = -10089.7032838641 0.0006512360 after 2419 LBFGS steps Proposed step size: 0.0032008356 New energy: -10089.7032858916 LBFGS step = 0.003200836 Function value and RMS = -10089.7032858916 0.0007752991 after 2420 LBFGS steps Proposed step size: 0.0012500066 New energy: -10089.7032867996 LBFGS step = 0.001250007 Function value and RMS = -10089.7032867996 0.0008607614 after 2421 LBFGS steps Proposed step size: 0.0004096190 New energy: -10089.7032876890 LBFGS step = 0.000409619 Function value and RMS = -10089.7032876890 0.0007032200 after 2422 LBFGS steps Proposed step size: 0.0025460668 New energy: -10089.7032904224 LBFGS step = 0.002546067 Function value and RMS = -10089.7032904224 0.0008747228 after 2423 LBFGS steps Proposed step size: 0.0015298367 New energy: -10089.7032912187 LBFGS step = 0.001529837 Function value and RMS = -10089.7032912187 0.0011271223 after 2424 LBFGS steps Proposed step size: 0.0000463872 New energy: -10089.7032922227 LBFGS step = 0.000046387 Function value and RMS = -10089.7032922227 0.0006343843 after 2425 LBFGS steps Proposed step size: 0.0008314695 New energy: -10089.7032936178 LBFGS step = 0.000831469 Function value and RMS = -10089.7032936178 0.0004665252 after 2426 LBFGS steps Proposed step size: 0.0015215311 New energy: -10089.7032947931 LBFGS step = 0.001521531 Function value and RMS = -10089.7032947931 0.0006311892 after 2427 LBFGS steps Proposed step size: 0.0023188848 New energy: -10089.7032967126 LBFGS step = 0.002318885 Function value and RMS = -10089.7032967126 0.0006759810 after 2428 LBFGS steps Proposed step size: 0.0041794165 New energy: -10089.7032871898 LBFGS step = 0.004179416 Function value and RMS = -10089.7032871898 0.0043675727 after 2429 LBFGS steps Proposed step size: 0.0006917706 New energy: -10089.7032993231 LBFGS step = 0.000691771 Function value and RMS = -10089.7032993231 0.0005685613 after 2430 LBFGS steps Proposed step size: 0.0000490917 New energy: -10089.7032999890 LBFGS step = 0.000049092 Function value and RMS = -10089.7032999890 0.0004467190 after 2431 LBFGS steps Proposed step size: 0.0009443011 New energy: -10089.7033019327 LBFGS step = 0.000944301 Function value and RMS = -10089.7033019327 0.0006236496 after 2432 LBFGS steps Proposed step size: 0.0016575839 New energy: -10089.7033026516 LBFGS step = 0.001657584 Function value and RMS = -10089.7033026516 0.0014691380 after 2433 LBFGS steps Proposed step size: 0.0003914798 New energy: -10089.7033043252 LBFGS step = 0.000391480 Function value and RMS = -10089.7033043252 0.0007117720 after 2434 LBFGS steps Proposed step size: 0.0010649953 New energy: -10089.7033057706 LBFGS step = 0.001064995 Function value and RMS = -10089.7033057706 0.0005076897 after 2435 LBFGS steps Proposed step size: 0.0011840260 New energy: -10089.7033069013 LBFGS step = 0.001184026 Function value and RMS = -10089.7033069013 0.0005996883 after 2436 LBFGS steps Proposed step size: 0.0016786906 New energy: -10089.7033089763 LBFGS step = 0.001678691 Function value and RMS = -10089.7033089763 0.0006830070 after 2437 LBFGS steps Proposed step size: 0.0046811041 New energy: -10089.7033055695 LBFGS step = 0.004681104 Function value and RMS = -10089.7033055695 0.0031495342 after 2438 LBFGS steps Proposed step size: 0.0016943242 New energy: -10089.7033116054 LBFGS step = 0.001694324 Function value and RMS = -10089.7033116054 0.0005503353 after 2439 LBFGS steps Proposed step size: 0.0000605906 New energy: -10089.7033121744 LBFGS step = 0.000060591 Function value and RMS = -10089.7033121744 0.0004312867 after 2440 LBFGS steps Proposed step size: 0.0009560781 New energy: -10089.7033137120 LBFGS step = 0.000956078 Function value and RMS = -10089.7033137120 0.0005430818 after 2441 LBFGS steps Proposed step size: 0.0016982760 New energy: -10089.7033153698 LBFGS step = 0.001698276 Function value and RMS = -10089.7033153698 0.0006941919 after 2442 LBFGS steps Proposed step size: 0.0046181380 New energy: -10089.7033155337 LBFGS step = 0.004618138 Function value and RMS = -10089.7033155337 0.0018581377 after 2443 LBFGS steps Proposed step size: 0.0003039907 New energy: -10089.7033183044 LBFGS step = 0.000303991 Function value and RMS = -10089.7033183044 0.0005118403 after 2444 LBFGS steps Proposed step size: 0.0002764136 New energy: -10089.7033189554 LBFGS step = 0.000276414 Function value and RMS = -10089.7033189554 0.0004778668 after 2445 LBFGS steps Proposed step size: 0.0012508195 New energy: -10089.7033204203 LBFGS step = 0.001250819 Function value and RMS = -10089.7033204203 0.0006235705 after 2446 LBFGS steps Proposed step size: 0.0021637841 New energy: -10089.7033220846 LBFGS step = 0.002163784 Function value and RMS = -10089.7033220846 0.0009060567 after 2447 LBFGS steps Proposed step size: 0.0036925491 New energy: -10089.7033233233 LBFGS step = 0.003692549 Function value and RMS = -10089.7033233233 0.0010246086 after 2448 LBFGS steps Proposed step size: 0.0000551109 New energy: -10089.7033247864 LBFGS step = 0.000055111 Function value and RMS = -10089.7033247864 0.0004570377 after 2449 LBFGS steps Proposed step size: 0.0003339906 New energy: -10089.7033256926 LBFGS step = 0.000333991 Function value and RMS = -10089.7033256926 0.0005404281 after 2450 LBFGS steps Proposed step size: 0.0010298201 New energy: -10089.7033268046 LBFGS step = 0.001029820 Function value and RMS = -10089.7033268046 0.0006538864 after 2451 LBFGS steps Proposed step size: 0.0030130315 New energy: -10089.7033274071 LBFGS step = 0.003013031 Function value and RMS = -10089.7033274071 0.0017303374 after 2452 LBFGS steps Proposed step size: 0.0011453091 New energy: -10089.7033295967 LBFGS step = 0.001145309 Function value and RMS = -10089.7033295967 0.0005762232 after 2453 LBFGS steps Proposed step size: 0.0007117803 New energy: -10089.7033303324 LBFGS step = 0.000711780 Function value and RMS = -10089.7033303324 0.0004350770 after 2454 LBFGS steps Proposed step size: 0.0014743112 New energy: -10089.7033315562 LBFGS step = 0.001474311 Function value and RMS = -10089.7033315562 0.0005940721 after 2455 LBFGS steps Proposed step size: 0.0018921985 New energy: -10089.7033329736 LBFGS step = 0.001892198 Function value and RMS = -10089.7033329736 0.0007066098 after 2456 LBFGS steps Proposed step size: 0.0040859464 New energy: -10089.7033331646 LBFGS step = 0.004085946 Function value and RMS = -10089.7033331646 0.0017125375 after 2457 LBFGS steps Proposed step size: 0.0005465720 New energy: -10089.7033355124 LBFGS step = 0.000546572 Function value and RMS = -10089.7033355124 0.0004761531 after 2458 LBFGS steps Proposed step size: 0.0001779951 New energy: -10089.7033361094 LBFGS step = 0.000177995 Function value and RMS = -10089.7033361094 0.0004312231 after 2459 LBFGS steps Proposed step size: 0.0006030443 New energy: -10089.7033370873 LBFGS step = 0.000603044 Function value and RMS = -10089.7033370873 0.0005911075 after 2460 LBFGS steps Proposed step size: 0.0016644694 New energy: -10089.7033384033 LBFGS step = 0.001664469 Function value and RMS = -10089.7033384033 0.0008616025 after 2461 LBFGS steps Proposed step size: 0.0029090649 New energy: -10089.7033397630 LBFGS step = 0.002909065 Function value and RMS = -10089.7033397630 0.0006787848 after 2462 LBFGS steps Proposed step size: 0.0012385478 New energy: -10089.7033407874 LBFGS step = 0.001238548 Function value and RMS = -10089.7033407874 0.0004535864 after 2463 LBFGS steps Proposed step size: 0.0018625834 New energy: -10089.7033419842 LBFGS step = 0.001862583 Function value and RMS = -10089.7033419842 0.0006507326 after 2464 LBFGS steps Proposed step size: 0.0011999240 New energy: -10089.7033429258 LBFGS step = 0.001199924 Function value and RMS = -10089.7033429258 0.0007746695 after 2465 LBFGS steps Proposed step size: 0.0012593258 New energy: -10089.7033441830 LBFGS step = 0.001259326 Function value and RMS = -10089.7033441830 0.0006127481 after 2466 LBFGS steps Proposed step size: 0.0025418633 New energy: -10089.7033452503 LBFGS step = 0.002541863 Function value and RMS = -10089.7033452503 0.0012005066 after 2467 LBFGS steps Proposed step size: 0.0004093975 New energy: -10089.7033466259 LBFGS step = 0.000409398 Function value and RMS = -10089.7033466259 0.0005492530 after 2468 LBFGS steps Proposed step size: 0.0000460135 New energy: -10089.7033472583 LBFGS step = 0.000046014 Function value and RMS = -10089.7033472583 0.0005024191 after 2469 LBFGS steps Proposed step size: 0.0015237309 New energy: -10089.7033489225 LBFGS step = 0.001523731 Function value and RMS = -10089.7033489225 0.0006882454 after 2470 LBFGS steps Proposed step size: 0.0029938594 New energy: -10089.7033490175 LBFGS step = 0.002993859 Function value and RMS = -10089.7033490175 0.0015577323 after 2471 LBFGS steps Proposed step size: 0.0000662527 New energy: -10089.7033506623 LBFGS step = 0.000066253 Function value and RMS = -10089.7033506623 0.0005737501 after 2472 LBFGS steps Proposed step size: 0.0007510338 New energy: -10089.7033513729 LBFGS step = 0.000751034 Function value and RMS = -10089.7033513729 0.0004051617 after 2473 LBFGS steps Proposed step size: 0.0016812306 New energy: -10089.7033524020 LBFGS step = 0.001681231 Function value and RMS = -10089.7033524020 0.0005575873 after 2474 LBFGS steps Proposed step size: 0.0016929882 New energy: -10089.7033537505 LBFGS step = 0.001692988 Function value and RMS = -10089.7033537505 0.0006233528 after 2475 LBFGS steps Proposed step size: 0.0043978182 New energy: -10089.7033518106 LBFGS step = 0.004397818 Function value and RMS = -10089.7033518106 0.0027114653 after 2476 LBFGS steps Proposed step size: 0.0013340778 New energy: -10089.7033560826 LBFGS step = 0.001334078 Function value and RMS = -10089.7033560826 0.0005510948 after 2477 LBFGS steps Proposed step size: 0.0001957779 New energy: -10089.7033566423 LBFGS step = 0.000195778 Function value and RMS = -10089.7033566423 0.0003847231 after 2478 LBFGS steps Proposed step size: 0.0006329955 New energy: -10089.7033577953 LBFGS step = 0.000632996 Function value and RMS = -10089.7033577953 0.0005063556 after 2479 LBFGS steps Proposed step size: 0.0013925015 New energy: -10089.7033590963 LBFGS step = 0.001392502 Function value and RMS = -10089.7033590963 0.0005647703 after 2480 LBFGS steps Proposed step size: 0.0053686053 New energy: -10089.7033566814 LBFGS step = 0.005368605 Function value and RMS = -10089.7033566814 0.0027408369 after 2481 LBFGS steps Proposed step size: 0.0012800450 New energy: -10089.7033612905 LBFGS step = 0.001280045 Function value and RMS = -10089.7033612905 0.0004631695 after 2482 LBFGS steps Proposed step size: 0.0002030253 New energy: -10089.7033617357 LBFGS step = 0.000203025 Function value and RMS = -10089.7033617357 0.0003698997 after 2483 LBFGS steps Proposed step size: 0.0013346709 New energy: -10089.7033629576 LBFGS step = 0.001334671 Function value and RMS = -10089.7033629576 0.0004904921 after 2484 LBFGS steps Proposed step size: 0.0015558370 New energy: -10089.7033640379 LBFGS step = 0.001555837 Function value and RMS = -10089.7033640379 0.0008114593 after 2485 LBFGS steps Proposed step size: 0.0025225769 New energy: -10089.7033653567 LBFGS step = 0.002522577 Function value and RMS = -10089.7033653567 0.0005779805 after 2486 LBFGS steps Proposed step size: 0.0008490961 New energy: -10089.7033663401 LBFGS step = 0.000849096 Function value and RMS = -10089.7033663401 0.0004617510 after 2487 LBFGS steps Proposed step size: 0.0009352978 New energy: -10089.7033674018 LBFGS step = 0.000935298 Function value and RMS = -10089.7033674018 0.0005990293 after 2488 LBFGS steps Proposed step size: 0.0007272330 New energy: -10089.7033681171 LBFGS step = 0.000727233 Function value and RMS = -10089.7033681171 0.0005564585 after 2489 LBFGS steps Proposed step size: 0.0013807666 New energy: -10089.7033691639 LBFGS step = 0.001380767 Function value and RMS = -10089.7033691639 0.0005274543 after 2490 LBFGS steps Proposed step size: 0.0018769455 New energy: -10089.7033698810 LBFGS step = 0.001876946 Function value and RMS = -10089.7033698810 0.0010288978 after 2491 LBFGS steps Proposed step size: 0.0008241484 New energy: -10089.7033708319 LBFGS step = 0.000824148 Function value and RMS = -10089.7033708319 0.0004815999 after 2492 LBFGS steps Proposed step size: 0.0005152064 New energy: -10089.7033714456 LBFGS step = 0.000515206 Function value and RMS = -10089.7033714456 0.0004539071 after 2493 LBFGS steps Proposed step size: 0.0008827870 New energy: -10089.7033723434 LBFGS step = 0.000882787 Function value and RMS = -10089.7033723434 0.0005699836 after 2494 LBFGS steps Proposed step size: 0.0012728005 New energy: -10089.7033735691 LBFGS step = 0.001272801 Function value and RMS = -10089.7033735691 0.0006351893 after 2495 LBFGS steps Proposed step size: 0.0029891807 New energy: -10089.7033737460 LBFGS step = 0.002989181 Function value and RMS = -10089.7033737460 0.0016051609 after 2496 LBFGS steps Proposed step size: 0.0001102331 New energy: -10089.7033757456 LBFGS step = 0.000110233 Function value and RMS = -10089.7033757456 0.0004430659 after 2497 LBFGS steps Proposed step size: 0.0000898344 New energy: -10089.7033763379 LBFGS step = 0.000089834 Function value and RMS = -10089.7033763379 0.0004055184 after 2498 LBFGS steps Proposed step size: 0.0009213752 New energy: -10089.7033773316 LBFGS step = 0.000921375 Function value and RMS = -10089.7033773316 0.0005120231 after 2499 LBFGS steps Proposed step size: 0.0017494079 New energy: -10089.7033780767 LBFGS step = 0.001749408 Function value and RMS = -10089.7033780767 0.0011472861 after 2500 LBFGS steps Proposed step size: 0.0012176952 New energy: -10089.7033792948 LBFGS step = 0.001217695 Function value and RMS = -10089.7033792948 0.0005139544 after 2501 LBFGS steps Proposed step size: 0.0010005354 New energy: -10089.7033800520 LBFGS step = 0.001000535 Function value and RMS = -10089.7033800520 0.0003866190 after 2502 LBFGS steps Proposed step size: 0.0009976045 New energy: -10089.7033808250 LBFGS step = 0.000997605 Function value and RMS = -10089.7033808250 0.0004895239 after 2503 LBFGS steps Proposed step size: 0.0015420394 New energy: -10089.7033816883 LBFGS step = 0.001542039 Function value and RMS = -10089.7033816883 0.0008914994 after 2504 LBFGS steps Proposed step size: 0.0010241944 New energy: -10089.7033827258 LBFGS step = 0.001024194 Function value and RMS = -10089.7033827258 0.0005108005 after 2505 LBFGS steps Proposed step size: 0.0004780593 New energy: -10089.7033835854 LBFGS step = 0.000478059 Function value and RMS = -10089.7033835854 0.0004075516 after 2506 LBFGS steps Proposed step size: 0.0007824096 New energy: -10089.7033845577 LBFGS step = 0.000782410 Function value and RMS = -10089.7033845577 0.0005894098 after 2507 LBFGS steps Proposed step size: 0.0012068637 New energy: -10089.7033853531 LBFGS step = 0.001206864 Function value and RMS = -10089.7033853531 0.0008192713 after 2508 LBFGS steps Proposed step size: 0.0005797072 New energy: -10089.7033861401 LBFGS step = 0.000579707 Function value and RMS = -10089.7033861401 0.0004915914 after 2509 LBFGS steps Proposed step size: 0.0014208357 New energy: -10089.7033871869 LBFGS step = 0.001420836 Function value and RMS = -10089.7033871869 0.0004447548 after 2510 LBFGS steps Proposed step size: 0.0008686576 New energy: -10089.7033878583 LBFGS step = 0.000868658 Function value and RMS = -10089.7033878583 0.0005131196 after 2511 LBFGS steps Proposed step size: 0.0024617274 New energy: -10089.7033887822 LBFGS step = 0.002461727 Function value and RMS = -10089.7033887822 0.0011201177 after 2512 LBFGS steps Proposed step size: 0.0002412850 New energy: -10089.7033897871 LBFGS step = 0.000241285 Function value and RMS = -10089.7033897871 0.0004587534 after 2513 LBFGS steps Proposed step size: 0.0001709278 New energy: -10089.7033903077 LBFGS step = 0.000170928 Function value and RMS = -10089.7033903077 0.0004156420 after 2514 LBFGS steps Proposed step size: 0.0003262407 New energy: -10089.7033912037 LBFGS step = 0.000326241 Function value and RMS = -10089.7033912037 0.0005143130 after 2515 LBFGS steps Proposed step size: 0.0013527937 New energy: -10089.7033917345 LBFGS step = 0.001352794 Function value and RMS = -10089.7033917345 0.0011436504 after 2516 LBFGS steps Proposed step size: 0.0005170326 New energy: -10089.7033926593 LBFGS step = 0.000517033 Function value and RMS = -10089.7033926593 0.0005028646 after 2517 LBFGS steps Proposed step size: 0.0009606981 New energy: -10089.7033934612 LBFGS step = 0.000960698 Function value and RMS = -10089.7033934612 0.0003947787 after 2518 LBFGS steps Proposed step size: 0.0011092575 New energy: -10089.7033941709 LBFGS step = 0.001109257 Function value and RMS = -10089.7033941709 0.0004964779 after 2519 LBFGS steps Proposed step size: 0.0015547430 New energy: -10089.7033952717 LBFGS step = 0.001554743 Function value and RMS = -10089.7033952717 0.0005889548 after 2520 LBFGS steps Proposed step size: 0.0031673721 New energy: -10089.7033945257 LBFGS step = 0.003167372 Function value and RMS = -10089.7033945257 0.0019019866 after 2521 LBFGS steps Proposed step size: 0.0010697212 New energy: -10089.7033970244 LBFGS step = 0.001069721 Function value and RMS = -10089.7033970244 0.0004435156 after 2522 LBFGS steps Proposed step size: 0.0002713121 New energy: -10089.7033974435 LBFGS step = 0.000271312 Function value and RMS = -10089.7033974435 0.0003657744 after 2523 LBFGS steps Proposed step size: 0.0002150343 New energy: -10089.7033984698 LBFGS step = 0.000215034 Function value and RMS = -10089.7033984698 0.0005146527 after 2524 LBFGS steps Proposed step size: 0.0012156561 New energy: -10089.7033996554 LBFGS step = 0.001215656 Function value and RMS = -10089.7033996554 0.0006532983 after 2525 LBFGS steps Proposed step size: 0.0033447013 New energy: -10089.7033993900 LBFGS step = 0.003344701 Function value and RMS = -10089.7033993900 0.0016776583 after 2526 LBFGS steps Proposed step size: 0.0001510762 New energy: -10089.7034014752 LBFGS step = 0.000151076 Function value and RMS = -10089.7034014752 0.0004136180 after 2527 LBFGS steps Proposed step size: 0.0003454659 New energy: -10089.7034018822 LBFGS step = 0.000345466 Function value and RMS = -10089.7034018822 0.0003580046 after 2528 LBFGS steps Proposed step size: 0.0010551683 New energy: -10089.7034026552 LBFGS step = 0.001055168 Function value and RMS = -10089.7034026552 0.0004895512 after 2529 LBFGS steps Proposed step size: 0.0012183678 New energy: -10089.7034037570 LBFGS step = 0.001218368 Function value and RMS = -10089.7034037570 0.0006835987 after 2530 LBFGS steps Proposed step size: 0.0023925350 New energy: -10089.7034046222 LBFGS step = 0.002392535 Function value and RMS = -10089.7034046222 0.0009127937 after 2531 LBFGS steps Proposed step size: 0.0001682897 New energy: -10089.7034057202 LBFGS step = 0.000168290 Function value and RMS = -10089.7034057202 0.0004129572 after 2532 LBFGS steps Proposed step size: 0.0001221463 New energy: -10089.7034063963 LBFGS step = 0.000122146 Function value and RMS = -10089.7034063963 0.0004616107 after 2533 LBFGS steps Proposed step size: 0.0005357012 New energy: -10089.7034071740 LBFGS step = 0.000535701 Function value and RMS = -10089.7034071740 0.0005471241 after 2534 LBFGS steps Proposed step size: 0.0018143817 New energy: -10089.7034077765 LBFGS step = 0.001814382 Function value and RMS = -10089.7034077765 0.0013375380 after 2535 LBFGS steps Proposed step size: 0.0010206779 New energy: -10089.7034092303 LBFGS step = 0.001020678 Function value and RMS = -10089.7034092303 0.0004795061 after 2536 LBFGS steps Proposed step size: 0.0007710812 New energy: -10089.7034097603 LBFGS step = 0.000771081 Function value and RMS = -10089.7034097603 0.0003877643 after 2537 LBFGS steps Proposed step size: 0.0012423880 New energy: -10089.7034106068 LBFGS step = 0.001242388 Function value and RMS = -10089.7034106068 0.0005305273 after 2538 LBFGS steps Proposed step size: 0.0014210339 New energy: -10089.7034116723 LBFGS step = 0.001421034 Function value and RMS = -10089.7034116723 0.0006770521 after 2539 LBFGS steps Proposed step size: 0.0024809054 New energy: -10089.7034125607 LBFGS step = 0.002480905 Function value and RMS = -10089.7034125607 0.0010530607 after 2540 LBFGS steps Proposed step size: 0.0001908445 New energy: -10089.7034138059 LBFGS step = 0.000190845 Function value and RMS = -10089.7034138059 0.0004375252 after 2541 LBFGS steps Proposed step size: 0.0002363305 New energy: -10089.7034144839 LBFGS step = 0.000236330 Function value and RMS = -10089.7034144839 0.0004851572 after 2542 LBFGS steps Proposed step size: 0.0004425112 New energy: -10089.7034153892 LBFGS step = 0.000442511 Function value and RMS = -10089.7034153892 0.0006080306 after 2543 LBFGS steps Proposed step size: 0.0018658185 New energy: -10089.7034162479 LBFGS step = 0.001865818 Function value and RMS = -10089.7034162479 0.0012262021 after 2544 LBFGS steps Proposed step size: 0.0014316592 New energy: -10089.7034175172 LBFGS step = 0.001431659 Function value and RMS = -10089.7034175172 0.0005055667 after 2545 LBFGS steps Proposed step size: 0.0011907011 New energy: -10089.7034182101 LBFGS step = 0.001190701 Function value and RMS = -10089.7034182101 0.0003982891 after 2546 LBFGS steps Proposed step size: 0.0014121569 New energy: -10089.7034189617 LBFGS step = 0.001412157 Function value and RMS = -10089.7034189617 0.0005172017 after 2547 LBFGS steps Proposed step size: 0.0016567067 New energy: -10089.7034199247 LBFGS step = 0.001656707 Function value and RMS = -10089.7034199247 0.0007075749 after 2548 LBFGS steps Proposed step size: 0.0022794488 New energy: -10089.7034211131 LBFGS step = 0.002279449 Function value and RMS = -10089.7034211131 0.0007125978 after 2549 LBFGS steps Proposed step size: 0.0001511870 New energy: -10089.7034221282 LBFGS step = 0.000151187 Function value and RMS = -10089.7034221282 0.0004475267 after 2550 LBFGS steps Proposed step size: 0.0001774341 New energy: -10089.7034231946 LBFGS step = 0.000177434 Function value and RMS = -10089.7034231946 0.0005616018 after 2551 LBFGS steps Proposed step size: 0.0004600625 New energy: -10089.7034239452 LBFGS step = 0.000460063 Function value and RMS = -10089.7034239452 0.0006501565 after 2552 LBFGS steps Proposed step size: 0.0014636065 New energy: -10089.7034252277 LBFGS step = 0.001463606 Function value and RMS = -10089.7034252277 0.0005625443 after 2553 LBFGS steps Proposed step size: 0.0032488057 New energy: -10089.7034260640 LBFGS step = 0.003248806 Function value and RMS = -10089.7034260640 0.0013356197 after 2554 LBFGS steps Proposed step size: 0.0011447732 New energy: -10089.7034275206 LBFGS step = 0.001144773 Function value and RMS = -10089.7034275206 0.0004842656 after 2555 LBFGS steps Proposed step size: 0.0003422761 New energy: -10089.7034281902 LBFGS step = 0.000342276 Function value and RMS = -10089.7034281902 0.0004403834 after 2556 LBFGS steps Proposed step size: 0.0010186541 New energy: -10089.7034292771 LBFGS step = 0.001018654 Function value and RMS = -10089.7034292771 0.0005306037 after 2557 LBFGS steps Proposed step size: 0.0017868762 New energy: -10089.7034297017 LBFGS step = 0.001786876 Function value and RMS = -10089.7034297017 0.0014188281 after 2558 LBFGS steps Proposed step size: 0.0002147601 New energy: -10089.7034311295 LBFGS step = 0.000214760 Function value and RMS = -10089.7034311295 0.0005302264 after 2559 LBFGS steps Proposed step size: 0.0003386227 New energy: -10089.7034317525 LBFGS step = 0.000338623 Function value and RMS = -10089.7034317525 0.0003733796 after 2560 LBFGS steps Proposed step size: 0.0008435077 New energy: -10089.7034325209 LBFGS step = 0.000843508 Function value and RMS = -10089.7034325209 0.0004719298 after 2561 LBFGS steps Proposed step size: 0.0013966791 New energy: -10089.7034336822 LBFGS step = 0.001396679 Function value and RMS = -10089.7034336822 0.0005333807 after 2562 LBFGS steps Proposed step size: 0.0038146136 New energy: -10089.7034318214 LBFGS step = 0.003814614 Function value and RMS = -10089.7034318214 0.0024765444 after 2563 LBFGS steps Proposed step size: 0.0008371034 New energy: -10089.7034355551 LBFGS step = 0.000837103 Function value and RMS = -10089.7034355551 0.0004573739 after 2564 LBFGS steps Proposed step size: 0.0000756379 New energy: -10089.7034359770 LBFGS step = 0.000075638 Function value and RMS = -10089.7034359770 0.0003523084 after 2565 LBFGS steps Proposed step size: 0.0009032093 New energy: -10089.7034370666 LBFGS step = 0.000903209 Function value and RMS = -10089.7034370666 0.0004683520 after 2566 LBFGS steps Proposed step size: 0.0013342237 New energy: -10089.7034381712 LBFGS step = 0.001334224 Function value and RMS = -10089.7034381712 0.0006371209 after 2567 LBFGS steps Proposed step size: 0.0034998149 New energy: -10089.7034392590 LBFGS step = 0.003499815 Function value and RMS = -10089.7034392590 0.0010757774 after 2568 LBFGS steps Proposed step size: 0.0001438987 New energy: -10089.7034406457 LBFGS step = 0.000143899 Function value and RMS = -10089.7034406457 0.0004530002 after 2569 LBFGS steps Proposed step size: 0.0002580143 New energy: -10089.7034414280 LBFGS step = 0.000258014 Function value and RMS = -10089.7034414280 0.0004823190 after 2570 LBFGS steps Proposed step size: 0.0009309679 New energy: -10089.7034423798 LBFGS step = 0.000930968 Function value and RMS = -10089.7034423798 0.0006008431 after 2571 LBFGS steps Proposed step size: 0.0025935732 New energy: -10089.7034428371 LBFGS step = 0.002593573 Function value and RMS = -10089.7034428371 0.0015160339 after 2572 LBFGS steps Proposed step size: 0.0005572038 New energy: -10089.7034445619 LBFGS step = 0.000557204 Function value and RMS = -10089.7034445619 0.0005299100 after 2573 LBFGS steps Proposed step size: 0.0006449936 New energy: -10089.7034453964 LBFGS step = 0.000644994 Function value and RMS = -10089.7034453964 0.0004053135 after 2574 LBFGS steps Proposed step size: 0.0011084135 New energy: -10089.7034460064 LBFGS step = 0.001108413 Function value and RMS = -10089.7034460064 0.0005091212 after 2575 LBFGS steps Proposed step size: 0.0016869799 New energy: -10089.7034472963 LBFGS step = 0.001686980 Function value and RMS = -10089.7034472963 0.0006153874 after 2576 LBFGS steps Proposed step size: 0.0039354480 New energy: -10089.7034465699 LBFGS step = 0.003935448 Function value and RMS = -10089.7034465699 0.0020397091 after 2577 LBFGS steps Proposed step size: 0.0009514009 New energy: -10089.7034493219 LBFGS step = 0.000951401 Function value and RMS = -10089.7034493219 0.0004377382 after 2578 LBFGS steps Proposed step size: 0.0001590368 New energy: -10089.7034497466 LBFGS step = 0.000159037 Function value and RMS = -10089.7034497466 0.0003541475 after 2579 LBFGS steps Proposed step size: 0.0004675334 New energy: -10089.7034506630 LBFGS step = 0.000467533 Function value and RMS = -10089.7034506630 0.0004614921 after 2580 LBFGS steps Proposed step size: 0.0012163983 New energy: -10089.7034516111 LBFGS step = 0.001216398 Function value and RMS = -10089.7034516111 0.0007341826 after 2581 LBFGS steps Proposed step size: 0.0021889968 New energy: -10089.7034527436 LBFGS step = 0.002188997 Function value and RMS = -10089.7034527436 0.0005923741 after 2582 LBFGS steps Proposed step size: 0.0010001017 New energy: -10089.7034536293 LBFGS step = 0.001000102 Function value and RMS = -10089.7034536293 0.0003924338 after 2583 LBFGS steps Proposed step size: 0.0015395149 New energy: -10089.7034546733 LBFGS step = 0.001539515 Function value and RMS = -10089.7034546733 0.0005494105 after 2584 LBFGS steps Proposed step size: 0.0011165739 New energy: -10089.7034552172 LBFGS step = 0.001116574 Function value and RMS = -10089.7034552172 0.0008180445 after 2585 LBFGS steps Proposed step size: 0.0003668442 New energy: -10089.7034560293 LBFGS step = 0.000366844 Function value and RMS = -10089.7034560293 0.0005483012 after 2586 LBFGS steps Proposed step size: 0.0010243302 New energy: -10089.7034572884 LBFGS step = 0.001024330 Function value and RMS = -10089.7034572884 0.0004455945 after 2587 LBFGS steps Proposed step size: 0.0007470807 New energy: -10089.7034579469 LBFGS step = 0.000747081 Function value and RMS = -10089.7034579469 0.0005466958 after 2588 LBFGS steps Proposed step size: 0.0023724201 New energy: -10089.7034595516 LBFGS step = 0.002372420 Function value and RMS = -10089.7034595516 0.0006036479 after 2589 LBFGS steps Proposed step size: 0.0020739980 New energy: -10089.7034606198 LBFGS step = 0.002073998 Function value and RMS = -10089.7034606198 0.0011075229 after 2590 LBFGS steps Proposed step size: 0.0007281161 New energy: -10089.7034617998 LBFGS step = 0.000728116 Function value and RMS = -10089.7034617998 0.0006007672 after 2591 LBFGS steps Proposed step size: 0.0008402705 New energy: -10089.7034629220 LBFGS step = 0.000840270 Function value and RMS = -10089.7034629220 0.0004650247 after 2592 LBFGS steps Proposed step size: 0.0009063593 New energy: -10089.7034638207 LBFGS step = 0.000906359 Function value and RMS = -10089.7034638207 0.0005544434 after 2593 LBFGS steps Proposed step size: 0.0026250716 New energy: -10089.7034644736 LBFGS step = 0.002625072 Function value and RMS = -10089.7034644736 0.0013334518 after 2594 LBFGS steps Proposed step size: 0.0004092721 New energy: -10089.7034659861 LBFGS step = 0.000409272 Function value and RMS = -10089.7034659861 0.0004789694 after 2595 LBFGS steps Proposed step size: 0.0002587063 New energy: -10089.7034665262 LBFGS step = 0.000258706 Function value and RMS = -10089.7034665262 0.0004133592 after 2596 LBFGS steps Proposed step size: 0.0008964960 New energy: -10089.7034675209 LBFGS step = 0.000896496 Function value and RMS = -10089.7034675209 0.0005163346 after 2597 LBFGS steps Proposed step size: 0.0014465399 New energy: -10089.7034685640 LBFGS step = 0.001446540 Function value and RMS = -10089.7034685640 0.0008141835 after 2598 LBFGS steps Proposed step size: 0.0019614521 New energy: -10089.7034698213 LBFGS step = 0.001961452 Function value and RMS = -10089.7034698213 0.0005299689 after 2599 LBFGS steps Proposed step size: 0.0007249192 New energy: -10089.7034706287 LBFGS step = 0.000724919 Function value and RMS = -10089.7034706287 0.0004010724 after 2600 LBFGS steps Proposed step size: 0.0009747082 New energy: -10089.7034716150 LBFGS step = 0.000974708 Function value and RMS = -10089.7034716150 0.0007005129 after 2601 LBFGS steps Proposed step size: 0.0008257094 New energy: -10089.7034723433 LBFGS step = 0.000825709 Function value and RMS = -10089.7034723433 0.0006118359 after 2602 LBFGS steps Proposed step size: 0.0006252034 New energy: -10089.7034730054 LBFGS step = 0.000625203 Function value and RMS = -10089.7034730054 0.0005061279 after 2603 LBFGS steps Proposed step size: 0.0016746294 New energy: -10089.7034743698 LBFGS step = 0.001674629 Function value and RMS = -10089.7034743698 0.0006603483 after 2604 LBFGS steps Proposed step size: 0.0011011156 New energy: -10089.7034750571 LBFGS step = 0.001101116 Function value and RMS = -10089.7034750571 0.0007012610 after 2605 LBFGS steps Proposed step size: 0.0003771352 New energy: -10089.7034756541 LBFGS step = 0.000377135 Function value and RMS = -10089.7034756541 0.0005317960 after 2606 LBFGS steps Proposed step size: 0.0016842523 New energy: -10089.7034770930 LBFGS step = 0.001684252 Function value and RMS = -10089.7034770930 0.0005478258 after 2607 LBFGS steps Proposed step size: 0.0010582829 New energy: -10089.7034776863 LBFGS step = 0.001058283 Function value and RMS = -10089.7034776863 0.0007828334 after 2608 LBFGS steps Proposed step size: 0.0004494691 New energy: -10089.7034783047 LBFGS step = 0.000449469 Function value and RMS = -10089.7034783047 0.0005863734 after 2609 LBFGS steps Proposed step size: 0.0021332967 New energy: -10089.7034801152 LBFGS step = 0.002133297 Function value and RMS = -10089.7034801152 0.0004899356 after 2610 LBFGS steps Proposed step size: 0.0009603998 New energy: -10089.7034807494 LBFGS step = 0.000960400 Function value and RMS = -10089.7034807494 0.0007408902 after 2611 LBFGS steps Proposed step size: 0.0007366368 New energy: -10089.7034815196 LBFGS step = 0.000736637 Function value and RMS = -10089.7034815196 0.0006011792 after 2612 LBFGS steps Proposed step size: 0.0023094486 New energy: -10089.7034831028 LBFGS step = 0.002309449 Function value and RMS = -10089.7034831028 0.0008347566 after 2613 LBFGS steps Proposed step size: 0.0012826967 New energy: -10089.7034838013 LBFGS step = 0.001282697 Function value and RMS = -10089.7034838013 0.0008279979 after 2614 LBFGS steps Proposed step size: 0.0002623159 New energy: -10089.7034844570 LBFGS step = 0.000262316 Function value and RMS = -10089.7034844570 0.0004573686 after 2615 LBFGS steps Proposed step size: 0.0002492840 New energy: -10089.7034853166 LBFGS step = 0.000249284 Function value and RMS = -10089.7034853166 0.0003743740 after 2616 LBFGS steps Proposed step size: 0.0008810070 New energy: -10089.7034861119 LBFGS step = 0.000881007 Function value and RMS = -10089.7034861119 0.0004985067 after 2617 LBFGS steps Proposed step size: 0.0018226025 New energy: -10089.7034872929 LBFGS step = 0.001822603 Function value and RMS = -10089.7034872929 0.0008237745 after 2618 LBFGS steps Proposed step size: 0.0027932745 New energy: -10089.7034883695 LBFGS step = 0.002793274 Function value and RMS = -10089.7034883695 0.0006146694 after 2619 LBFGS steps Proposed step size: 0.0003841766 New energy: -10089.7034891956 LBFGS step = 0.000384177 Function value and RMS = -10089.7034891956 0.0003833877 after 2620 LBFGS steps Proposed step size: 0.0007620924 New energy: -10089.7034902638 LBFGS step = 0.000762092 Function value and RMS = -10089.7034902638 0.0005125855 after 2621 LBFGS steps Proposed step size: 0.0010565371 New energy: -10089.7034908831 LBFGS step = 0.001056537 Function value and RMS = -10089.7034908831 0.0007972489 after 2622 LBFGS steps Proposed step size: 0.0006596646 New energy: -10089.7034917288 LBFGS step = 0.000659665 Function value and RMS = -10089.7034917288 0.0005320079 after 2623 LBFGS steps Proposed step size: 0.0015750375 New energy: -10089.7034929134 LBFGS step = 0.001575037 Function value and RMS = -10089.7034929134 0.0004330048 after 2624 LBFGS steps Proposed step size: 0.0010551799 New energy: -10089.7034934796 LBFGS step = 0.001055180 Function value and RMS = -10089.7034934796 0.0005981276 after 2625 LBFGS steps Proposed step size: 0.0012806033 New energy: -10089.7034944110 LBFGS step = 0.001280603 Function value and RMS = -10089.7034944110 0.0005226162 after 2626 LBFGS steps Proposed step size: 0.0020756170 New energy: -10089.7034954950 LBFGS step = 0.002075617 Function value and RMS = -10089.7034954950 0.0009437899 after 2627 LBFGS steps Proposed step size: 0.0011906815 New energy: -10089.7034965791 LBFGS step = 0.001190681 Function value and RMS = -10089.7034965791 0.0004794819 after 2628 LBFGS steps Proposed step size: 0.0001400723 New energy: -10089.7034971593 LBFGS step = 0.000140072 Function value and RMS = -10089.7034971593 0.0004138973 after 2629 LBFGS steps Proposed step size: 0.0006193014 New energy: -10089.7034981968 LBFGS step = 0.000619301 Function value and RMS = -10089.7034981968 0.0006248388 after 2630 LBFGS steps Proposed step size: 0.0016693255 New energy: -10089.7034988152 LBFGS step = 0.001669326 Function value and RMS = -10089.7034988152 0.0009226164 after 2631 LBFGS steps Proposed step size: 0.0004834782 New energy: -10089.7034996888 LBFGS step = 0.000483478 Function value and RMS = -10089.7034996888 0.0004756895 after 2632 LBFGS steps Proposed step size: 0.0014413763 New energy: -10089.7035005158 LBFGS step = 0.001441376 Function value and RMS = -10089.7035005158 0.0003997941 after 2633 LBFGS steps Proposed step size: 0.0011511294 New energy: -10089.7035011481 LBFGS step = 0.001151129 Function value and RMS = -10089.7035011481 0.0004737094 after 2634 LBFGS steps Proposed step size: 0.0023417401 New energy: -10089.7035019677 LBFGS step = 0.002341740 Function value and RMS = -10089.7035019677 0.0013374941 after 2635 LBFGS steps Proposed step size: 0.0011700611 New energy: -10089.7035035891 LBFGS step = 0.001170061 Function value and RMS = -10089.7035035891 0.0004753288 after 2636 LBFGS steps Proposed step size: 0.0000556695 New energy: -10089.7035041237 LBFGS step = 0.000055670 Function value and RMS = -10089.7035041237 0.0003690808 after 2637 LBFGS steps Proposed step size: 0.0004428079 New energy: -10089.7035049517 LBFGS step = 0.000442808 Function value and RMS = -10089.7035049517 0.0004859353 after 2638 LBFGS steps Proposed step size: 0.0015606531 New energy: -10089.7035060013 LBFGS step = 0.001560653 Function value and RMS = -10089.7035060013 0.0008797616 after 2639 LBFGS steps Proposed step size: 0.0017623111 New energy: -10089.7035072343 LBFGS step = 0.001762311 Function value and RMS = -10089.7035072343 0.0005533805 after 2640 LBFGS steps Proposed step size: 0.0018076375 New energy: -10089.7035082635 LBFGS step = 0.001807637 Function value and RMS = -10089.7035082635 0.0004277034 after 2641 LBFGS steps Proposed step size: 0.0023494158 New energy: -10089.7035091594 LBFGS step = 0.002349416 Function value and RMS = -10089.7035091594 0.0007407507 after 2642 LBFGS steps Proposed step size: 0.0008731874 New energy: -10089.7035101615 LBFGS step = 0.000873187 Function value and RMS = -10089.7035101615 0.0005505181 after 2643 LBFGS steps Proposed step size: 0.0005296403 New energy: -10089.7035110453 LBFGS step = 0.000529640 Function value and RMS = -10089.7035110453 0.0005139033 after 2644 LBFGS steps Proposed step size: 0.0014246398 New energy: -10089.7035123259 LBFGS step = 0.001424640 Function value and RMS = -10089.7035123259 0.0006919364 after 2645 LBFGS steps Proposed step size: 0.0018441100 New energy: -10089.7035129685 LBFGS step = 0.001844110 Function value and RMS = -10089.7035129685 0.0009643310 after 2646 LBFGS steps Proposed step size: 0.0001773054 New energy: -10089.7035138542 LBFGS step = 0.000177305 Function value and RMS = -10089.7035138542 0.0004748968 after 2647 LBFGS steps Proposed step size: 0.0008317727 New energy: -10089.7035146244 LBFGS step = 0.000831773 Function value and RMS = -10089.7035146244 0.0004099088 after 2648 LBFGS steps Proposed step size: 0.0010860828 New energy: -10089.7035152074 LBFGS step = 0.001086083 Function value and RMS = -10089.7035152074 0.0004703685 after 2649 LBFGS steps Proposed step size: 0.0019016298 New energy: -10089.7035161685 LBFGS step = 0.001901630 Function value and RMS = -10089.7035161685 0.0008491943 after 2650 LBFGS steps Proposed step size: 0.0020899421 New energy: -10089.7035173066 LBFGS step = 0.002089942 Function value and RMS = -10089.7035173066 0.0004932529 after 2651 LBFGS steps Proposed step size: 0.0002318329 New energy: -10089.7035179576 LBFGS step = 0.000231833 Function value and RMS = -10089.7035179576 0.0003785065 after 2652 LBFGS steps Proposed step size: 0.0005357473 New energy: -10089.7035189597 LBFGS step = 0.000535747 Function value and RMS = -10089.7035189597 0.0006422961 after 2653 LBFGS steps Proposed step size: 0.0008912841 New energy: -10089.7035196321 LBFGS step = 0.000891284 Function value and RMS = -10089.7035196321 0.0007341624 after 2654 LBFGS steps Proposed step size: 0.0003701482 New energy: -10089.7035202608 LBFGS step = 0.000370148 Function value and RMS = -10089.7035202608 0.0004662470 after 2655 LBFGS steps Proposed step size: 0.0015327976 New energy: -10089.7035212219 LBFGS step = 0.001532798 Function value and RMS = -10089.7035212219 0.0003963335 after 2656 LBFGS steps Proposed step size: 0.0006971117 New energy: -10089.7035216615 LBFGS step = 0.000697112 Function value and RMS = -10089.7035216615 0.0004524598 after 2657 LBFGS steps Proposed step size: 0.0021803404 New energy: -10089.7035226217 LBFGS step = 0.002180340 Function value and RMS = -10089.7035226217 0.0005898796 after 2658 LBFGS steps Proposed step size: 0.0006101279 New energy: -10089.7035232745 LBFGS step = 0.000610128 Function value and RMS = -10089.7035232745 0.0006456565 after 2659 LBFGS steps Proposed step size: 0.0001400151 New energy: -10089.7035237849 LBFGS step = 0.000140015 Function value and RMS = -10089.7035237849 0.0004552109 after 2660 LBFGS steps Proposed step size: 0.0002063822 New energy: -10089.7035245923 LBFGS step = 0.000206382 Function value and RMS = -10089.7035245923 0.0003779951 after 2661 LBFGS steps Proposed step size: 0.0010150621 New energy: -10089.7035254603 LBFGS step = 0.001015062 Function value and RMS = -10089.7035254603 0.0005030861 after 2662 LBFGS steps Proposed step size: 0.0020878684 New energy: -10089.7035262752 LBFGS step = 0.002087868 Function value and RMS = -10089.7035262752 0.0006347648 after 2663 LBFGS steps Proposed step size: 0.0013566558 New energy: -10089.7035272066 LBFGS step = 0.001356656 Function value and RMS = -10089.7035272066 0.0005139946 after 2664 LBFGS steps Proposed step size: 0.0008374951 New energy: -10089.7035278520 LBFGS step = 0.000837495 Function value and RMS = -10089.7035278520 0.0004539106 after 2665 LBFGS steps Proposed step size: 0.0012557859 New energy: -10089.7035287600 LBFGS step = 0.001255786 Function value and RMS = -10089.7035287600 0.0006460409 after 2666 LBFGS steps Proposed step size: 0.0009760866 New energy: -10089.7035295852 LBFGS step = 0.000976087 Function value and RMS = -10089.7035295852 0.0006491851 after 2667 LBFGS steps Proposed step size: 0.0003495328 New energy: -10089.7035302967 LBFGS step = 0.000349533 Function value and RMS = -10089.7035302967 0.0004630595 after 2668 LBFGS steps Proposed step size: 0.0010346674 New energy: -10089.7035312494 LBFGS step = 0.001034667 Function value and RMS = -10089.7035312494 0.0005437724 after 2669 LBFGS steps Proposed step size: 0.0008840717 New energy: -10089.7035317793 LBFGS step = 0.000884072 Function value and RMS = -10089.7035317793 0.0006436706 after 2670 LBFGS steps Proposed step size: 0.0005692410 New energy: -10089.7035323223 LBFGS step = 0.000569241 Function value and RMS = -10089.7035323223 0.0004761553 after 2671 LBFGS steps Proposed step size: 0.0018985997 New energy: -10089.7035334222 LBFGS step = 0.001898600 Function value and RMS = -10089.7035334222 0.0004738955 after 2672 LBFGS steps Proposed step size: 0.0007531820 New energy: -10089.7035338711 LBFGS step = 0.000753182 Function value and RMS = -10089.7035338711 0.0006752070 after 2673 LBFGS steps Proposed step size: 0.0002032659 New energy: -10089.7035343293 LBFGS step = 0.000203266 Function value and RMS = -10089.7035343293 0.0004978103 after 2674 LBFGS steps Proposed step size: 0.0009447348 New energy: -10089.7035354162 LBFGS step = 0.000944735 Function value and RMS = -10089.7035354162 0.0004056856 after 2675 LBFGS steps Proposed step size: 0.0006876891 New energy: -10089.7035359778 LBFGS step = 0.000687689 Function value and RMS = -10089.7035359778 0.0005291023 after 2676 LBFGS steps Proposed step size: 0.0013143890 New energy: -10089.7035368895 LBFGS step = 0.001314389 Function value and RMS = -10089.7035368895 0.0004803905 after 2677 LBFGS steps Proposed step size: 0.0023626881 New energy: -10089.7035369473 LBFGS step = 0.002362688 Function value and RMS = -10089.7035369473 0.0015760948 after 2678 LBFGS steps Proposed step size: 0.0001747978 New energy: -10089.7035385724 LBFGS step = 0.000174798 Function value and RMS = -10089.7035385724 0.0004303797 after 2679 LBFGS steps Proposed step size: 0.0000565729 New energy: -10089.7035389934 LBFGS step = 0.000056573 Function value and RMS = -10089.7035389934 0.0003055449 after 2680 LBFGS steps Proposed step size: 0.0005967457 New energy: -10089.7035396090 LBFGS step = 0.000596746 Function value and RMS = -10089.7035396090 0.0004090131 after 2681 LBFGS steps Proposed step size: 0.0009911853 New energy: -10089.7035405375 LBFGS step = 0.000991185 Function value and RMS = -10089.7035405375 0.0004847126 after 2682 LBFGS steps Proposed step size: 0.0031458046 New energy: -10089.7035398297 LBFGS step = 0.003145805 Function value and RMS = -10089.7035398297 0.0018590639 after 2683 LBFGS steps Proposed step size: 0.0004739366 New energy: -10089.7035420053 LBFGS step = 0.000473937 Function value and RMS = -10089.7035420053 0.0003703544 after 2684 LBFGS steps Proposed step size: 0.0000835866 New energy: -10089.7035423415 LBFGS step = 0.000083587 Function value and RMS = -10089.7035423415 0.0003018071 after 2685 LBFGS steps Proposed step size: 0.0007882038 New energy: -10089.7035430558 LBFGS step = 0.000788204 Function value and RMS = -10089.7035430558 0.0003917224 after 2686 LBFGS steps Proposed step size: 0.0011100842 New energy: -10089.7035436975 LBFGS step = 0.001110084 Function value and RMS = -10089.7035436975 0.0007814850 after 2687 LBFGS steps Proposed step size: 0.0010397552 New energy: -10089.7035445115 LBFGS step = 0.001039755 Function value and RMS = -10089.7035445115 0.0004380425 after 2688 LBFGS steps Proposed step size: 0.0007945675 New energy: -10089.7035452044 LBFGS step = 0.000794567 Function value and RMS = -10089.7035452044 0.0003475663 after 2689 LBFGS steps Proposed step size: 0.0008634521 New energy: -10089.7035457743 LBFGS step = 0.000863452 Function value and RMS = -10089.7035457743 0.0005294128 after 2690 LBFGS steps Proposed step size: 0.0011050377 New energy: -10089.7035465091 LBFGS step = 0.001105038 Function value and RMS = -10089.7035465091 0.0006059326 after 2691 LBFGS steps Proposed step size: 0.0004954737 New energy: -10089.7035471248 LBFGS step = 0.000495474 Function value and RMS = -10089.7035471248 0.0004327263 after 2692 LBFGS steps Proposed step size: 0.0011176422 New energy: -10089.7035481445 LBFGS step = 0.001117642 Function value and RMS = -10089.7035481445 0.0004958786 after 2693 LBFGS steps Proposed step size: 0.0009945248 New energy: -10089.7035486558 LBFGS step = 0.000994525 Function value and RMS = -10089.7035486558 0.0007443845 after 2694 LBFGS steps Proposed step size: 0.0003111854 New energy: -10089.7035492063 LBFGS step = 0.000311185 Function value and RMS = -10089.7035492063 0.0004839260 after 2695 LBFGS steps Proposed step size: 0.0012321371 New energy: -10089.7035502801 LBFGS step = 0.001232137 Function value and RMS = -10089.7035502801 0.0003924621 after 2696 LBFGS steps Proposed step size: 0.0007500141 New energy: -10089.7035507290 LBFGS step = 0.000750014 Function value and RMS = -10089.7035507290 0.0004451752 after 2697 LBFGS steps Proposed step size: 0.0025070469 New energy: -10089.7035513502 LBFGS step = 0.002507047 Function value and RMS = -10089.7035513502 0.0011611869 after 2698 LBFGS steps Proposed step size: 0.0003693567 New energy: -10089.7035525963 LBFGS step = 0.000369357 Function value and RMS = -10089.7035525963 0.0004167981 after 2699 LBFGS steps Proposed step size: 0.0000437688 New energy: -10089.7035530945 LBFGS step = 0.000043769 Function value and RMS = -10089.7035530945 0.0003935848 after 2700 LBFGS steps Proposed step size: 0.0006567540 New energy: -10089.7035539569 LBFGS step = 0.000656754 Function value and RMS = -10089.7035539569 0.0004827888 after 2701 LBFGS steps Proposed step size: 0.0017403191 New energy: -10089.7035541916 LBFGS step = 0.001740319 Function value and RMS = -10089.7035541916 0.0014343855 after 2702 LBFGS steps Proposed step size: 0.0002616099 New energy: -10089.7035554964 LBFGS step = 0.000261610 Function value and RMS = -10089.7035554964 0.0004955232 after 2703 LBFGS steps Proposed step size: 0.0005617626 New energy: -10089.7035559835 LBFGS step = 0.000561763 Function value and RMS = -10089.7035559835 0.0003392712 after 2704 LBFGS steps Proposed step size: 0.0010789498 New energy: -10089.7035566177 LBFGS step = 0.001078950 Function value and RMS = -10089.7035566177 0.0004446081 after 2705 LBFGS steps Proposed step size: 0.0011893168 New energy: -10089.7035575416 LBFGS step = 0.001189317 Function value and RMS = -10089.7035575416 0.0004777804 after 2706 LBFGS steps Proposed step size: 0.0024275846 New energy: -10089.7035572790 LBFGS step = 0.002427585 Function value and RMS = -10089.7035572790 0.0019465593 after 2707 LBFGS steps Proposed step size: 0.0002411706 New energy: -10089.7035595439 LBFGS step = 0.000241171 Function value and RMS = -10089.7035595439 0.0004561684 after 2708 LBFGS steps Proposed step size: 0.0001034004 New energy: -10089.7035597991 LBFGS step = 0.000103400 Function value and RMS = -10089.7035597991 0.0002954766 after 2709 LBFGS steps Proposed step size: 0.0003803543 New energy: -10089.7035607323 LBFGS step = 0.000380354 Function value and RMS = -10089.7035607323 0.0003944632 after 2710 LBFGS steps Proposed step size: 0.0008312877 New energy: -10089.7035614289 LBFGS step = 0.000831288 Function value and RMS = -10089.7035614289 0.0004975145 after 2711 LBFGS steps Proposed step size: 0.0026480702 New energy: -10089.7035615072 LBFGS step = 0.002648070 Function value and RMS = -10089.7035615072 0.0013937707 after 2712 LBFGS steps Proposed step size: 0.0000850668 New energy: -10089.7035630774 LBFGS step = 0.000085067 Function value and RMS = -10089.7035630774 0.0003734706 after 2713 LBFGS steps Proposed step size: 0.0002187918 New energy: -10089.7035634397 LBFGS step = 0.000218792 Function value and RMS = -10089.7035634397 0.0003287580 after 2714 LBFGS steps Proposed step size: 0.0007317357 New energy: -10089.7035640590 LBFGS step = 0.000731736 Function value and RMS = -10089.7035640590 0.0004230976 after 2715 LBFGS steps Proposed step size: 0.0013434631 New energy: -10089.7035650238 LBFGS step = 0.001343463 Function value and RMS = -10089.7035650238 0.0007789619 after 2716 LBFGS steps Proposed step size: 0.0016801185 New energy: -10089.7035659729 LBFGS step = 0.001680118 Function value and RMS = -10089.7035659729 0.0005058912 after 2717 LBFGS steps Proposed step size: 0.0007056330 New energy: -10089.7035667626 LBFGS step = 0.000705633 Function value and RMS = -10089.7035667626 0.0003873573 after 2718 LBFGS steps Proposed step size: 0.0010910540 New energy: -10089.7035676129 LBFGS step = 0.001091054 Function value and RMS = -10089.7035676129 0.0006558917 after 2719 LBFGS steps Proposed step size: 0.0006797680 New energy: -10089.7035683654 LBFGS step = 0.000679768 Function value and RMS = -10089.7035683654 0.0005654017 after 2720 LBFGS steps Proposed step size: 0.0007016866 New energy: -10089.7035691412 LBFGS step = 0.000701687 Function value and RMS = -10089.7035691412 0.0005251943 after 2721 LBFGS steps Proposed step size: 0.0017620577 New energy: -10089.7035702933 LBFGS step = 0.001762058 Function value and RMS = -10089.7035702933 0.0007635179 after 2722 LBFGS steps Proposed step size: 0.0015952649 New energy: -10089.7035709564 LBFGS step = 0.001595265 Function value and RMS = -10089.7035709564 0.0007381780 after 2723 LBFGS steps Proposed step size: 0.0000798106 New energy: -10089.7035715794 LBFGS step = 0.000079811 Function value and RMS = -10089.7035715794 0.0004787895 after 2724 LBFGS steps Proposed step size: 0.0008891507 New energy: -10089.7035727054 LBFGS step = 0.000889151 Function value and RMS = -10089.7035727054 0.0004608037 after 2725 LBFGS steps Proposed step size: 0.0010448280 New energy: -10089.7035734933 LBFGS step = 0.001044828 Function value and RMS = -10089.7035734933 0.0005197661 after 2726 LBFGS steps Proposed step size: 0.0028736228 New energy: -10089.7035735128 LBFGS step = 0.002873623 Function value and RMS = -10089.7035735128 0.0016420758 after 2727 LBFGS steps Proposed step size: 0.0001928985 New energy: -10089.7035752842 LBFGS step = 0.000192899 Function value and RMS = -10089.7035752842 0.0004438998 after 2728 LBFGS steps Proposed step size: 0.0001585685 New energy: -10089.7035758225 LBFGS step = 0.000158569 Function value and RMS = -10089.7035758225 0.0003550543 after 2729 LBFGS steps Proposed step size: 0.0008772189 New energy: -10089.7035766654 LBFGS step = 0.000877219 Function value and RMS = -10089.7035766654 0.0004666907 after 2730 LBFGS steps Proposed step size: 0.0013534912 New energy: -10089.7035776889 LBFGS step = 0.001353491 Function value and RMS = -10089.7035776889 0.0005663010 after 2731 LBFGS steps Proposed step size: 0.0032072729 New energy: -10089.7035778528 LBFGS step = 0.003207273 Function value and RMS = -10089.7035778528 0.0013617112 after 2732 LBFGS steps Proposed step size: 0.0003926404 New energy: -10089.7035792880 LBFGS step = 0.000392640 Function value and RMS = -10089.7035792880 0.0003819543 after 2733 LBFGS steps Proposed step size: 0.0000506970 New energy: -10089.7035796596 LBFGS step = 0.000050697 Function value and RMS = -10089.7035796596 0.0003604143 after 2734 LBFGS steps Proposed step size: 0.0007633555 New energy: -10089.7035804624 LBFGS step = 0.000763355 Function value and RMS = -10089.7035804624 0.0004899312 after 2735 LBFGS steps Proposed step size: 0.0016573776 New energy: -10089.7035812698 LBFGS step = 0.001657378 Function value and RMS = -10089.7035812698 0.0009893513 after 2736 LBFGS steps Proposed step size: 0.0012743851 New energy: -10089.7035823027 LBFGS step = 0.001274385 Function value and RMS = -10089.7035823027 0.0004861527 after 2737 LBFGS steps Proposed step size: 0.0009908598 New energy: -10089.7035829192 LBFGS step = 0.000990860 Function value and RMS = -10089.7035829192 0.0003744995 after 2738 LBFGS steps Proposed step size: 0.0011599256 New energy: -10089.7035835804 LBFGS step = 0.001159926 Function value and RMS = -10089.7035835804 0.0004986092 after 2739 LBFGS steps Proposed step size: 0.0016729564 New energy: -10089.7035844419 LBFGS step = 0.001672956 Function value and RMS = -10089.7035844419 0.0008049544 after 2740 LBFGS steps Proposed step size: 0.0011855627 New energy: -10089.7035854803 LBFGS step = 0.001185563 Function value and RMS = -10089.7035854803 0.0005461691 after 2741 LBFGS steps Proposed step size: 0.0008389963 New energy: -10089.7035864443 LBFGS step = 0.000838996 Function value and RMS = -10089.7035864443 0.0004235942 after 2742 LBFGS steps Proposed step size: 0.0010079308 New energy: -10089.7035872946 LBFGS step = 0.001007931 Function value and RMS = -10089.7035872946 0.0006436837 after 2743 LBFGS steps Proposed step size: 0.0012373106 New energy: -10089.7035882212 LBFGS step = 0.001237311 Function value and RMS = -10089.7035882212 0.0006529321 after 2744 LBFGS steps Proposed step size: 0.0008626159 New energy: -10089.7035890445 LBFGS step = 0.000862616 Function value and RMS = -10089.7035890445 0.0004854619 after 2745 LBFGS steps Proposed step size: 0.0020570593 New energy: -10089.7035900662 LBFGS step = 0.002057059 Function value and RMS = -10089.7035900662 0.0007255120 after 2746 LBFGS steps Proposed step size: 0.0011230878 New energy: -10089.7035907218 LBFGS step = 0.001123088 Function value and RMS = -10089.7035907218 0.0006263843 after 2747 LBFGS steps Proposed step size: 0.0002094286 New energy: -10089.7035912601 LBFGS step = 0.000209429 Function value and RMS = -10089.7035912601 0.0004965184 after 2748 LBFGS steps Proposed step size: 0.0017843421 New energy: -10089.7035927726 LBFGS step = 0.001784342 Function value and RMS = -10089.7035927726 0.0005883137 after 2749 LBFGS steps Proposed step size: 0.0014272395 New energy: -10089.7035931880 LBFGS step = 0.001427239 Function value and RMS = -10089.7035931880 0.0009828260 after 2750 LBFGS steps Proposed step size: 0.0000454720 New energy: -10089.7035938082 LBFGS step = 0.000045472 Function value and RMS = -10089.7035938082 0.0005143895 after 2751 LBFGS steps Proposed step size: 0.0005685769 New energy: -10089.7035946436 LBFGS step = 0.000568577 Function value and RMS = -10089.7035946436 0.0003744761 after 2752 LBFGS steps Proposed step size: 0.0012053423 New energy: -10089.7035955349 LBFGS step = 0.001205342 Function value and RMS = -10089.7035955349 0.0005522753 after 2753 LBFGS steps Proposed step size: 0.0018042149 New energy: -10089.7035966860 LBFGS step = 0.001804215 Function value and RMS = -10089.7035966860 0.0005825349 after 2754 LBFGS steps Proposed step size: 0.0039297899 New energy: -10089.7035946827 LBFGS step = 0.003929790 Function value and RMS = -10089.7035946827 0.0026025784 after 2755 LBFGS steps Proposed step size: 0.0000874672 New energy: -10089.7035988513 LBFGS step = 0.000087467 Function value and RMS = -10089.7035988513 0.0005593852 after 2756 LBFGS steps Proposed step size: 0.0001248971 New energy: -10089.7035994176 LBFGS step = 0.000124897 Function value and RMS = -10089.7035994176 0.0003529989 after 2757 LBFGS steps Proposed step size: 0.0010410384 New energy: -10089.7036004215 LBFGS step = 0.001041038 Function value and RMS = -10089.7036004215 0.0004314191 after 2758 LBFGS steps Proposed step size: 0.0013554020 New energy: -10089.7036013417 LBFGS step = 0.001355402 Function value and RMS = -10089.7036013417 0.0005818581 after 2759 LBFGS steps Proposed step size: 0.0023226932 New energy: -10089.7036024174 LBFGS step = 0.002322693 Function value and RMS = -10089.7036024174 0.0004952041 after 2760 LBFGS steps Proposed step size: 0.0006263660 New energy: -10089.7036031000 LBFGS step = 0.000626366 Function value and RMS = -10089.7036031000 0.0004672034 after 2761 LBFGS steps Proposed step size: 0.0006930201 New energy: -10089.7036039205 LBFGS step = 0.000693020 Function value and RMS = -10089.7036039205 0.0004812678 after 2762 LBFGS steps Proposed step size: 0.0007971769 New energy: -10089.7036047131 LBFGS step = 0.000797177 Function value and RMS = -10089.7036047131 0.0005851205 after 2763 LBFGS steps Proposed step size: 0.0015033258 New energy: -10089.7036055811 LBFGS step = 0.001503326 Function value and RMS = -10089.7036055811 0.0005445538 after 2764 LBFGS steps Proposed step size: 0.0009926009 New energy: -10089.7036063811 LBFGS step = 0.000992601 Function value and RMS = -10089.7036063811 0.0004354400 after 2765 LBFGS steps Proposed step size: 0.0007679538 New energy: -10089.7036069976 LBFGS step = 0.000767954 Function value and RMS = -10089.7036069976 0.0004133259 after 2766 LBFGS steps Proposed step size: 0.0012794645 New energy: -10089.7036077259 LBFGS step = 0.001279464 Function value and RMS = -10089.7036077259 0.0006581042 after 2767 LBFGS steps Proposed step size: 0.0011414927 New energy: -10089.7036085585 LBFGS step = 0.001141493 Function value and RMS = -10089.7036085585 0.0004399310 after 2768 LBFGS steps Proposed step size: 0.0003402095 New energy: -10089.7036089860 LBFGS step = 0.000340210 Function value and RMS = -10089.7036089860 0.0003753323 after 2769 LBFGS steps Proposed step size: 0.0007477164 New energy: -10089.7036098093 LBFGS step = 0.000747716 Function value and RMS = -10089.7036098093 0.0005861199 after 2770 LBFGS steps Proposed step size: 0.0009718570 New energy: -10089.7036105208 LBFGS step = 0.000971857 Function value and RMS = -10089.7036105208 0.0005417660 after 2771 LBFGS steps Proposed step size: 0.0008740695 New energy: -10089.7036111783 LBFGS step = 0.000874069 Function value and RMS = -10089.7036111783 0.0004638778 after 2772 LBFGS steps Proposed step size: 0.0021410207 New energy: -10089.7036121255 LBFGS step = 0.002141021 Function value and RMS = -10089.7036121255 0.0007258685 after 2773 LBFGS steps Proposed step size: 0.0010008175 New energy: -10089.7036128044 LBFGS step = 0.001000817 Function value and RMS = -10089.7036128044 0.0005619803 after 2774 LBFGS steps Proposed step size: 0.0000351762 New energy: -10089.7036133269 LBFGS step = 0.000035176 Function value and RMS = -10089.7036133269 0.0004380275 after 2775 LBFGS steps Proposed step size: 0.0008399866 New energy: -10089.7036145125 LBFGS step = 0.000839987 Function value and RMS = -10089.7036145125 0.0006169656 after 2776 LBFGS steps Proposed step size: 0.0012077990 New energy: -10089.7036150619 LBFGS step = 0.001207799 Function value and RMS = -10089.7036150619 0.0008284298 after 2777 LBFGS steps Proposed step size: 0.0002122559 New energy: -10089.7036156077 LBFGS step = 0.000212256 Function value and RMS = -10089.7036156077 0.0004877646 after 2778 LBFGS steps Proposed step size: 0.0011124824 New energy: -10089.7036166172 LBFGS step = 0.001112482 Function value and RMS = -10089.7036166172 0.0003907294 after 2779 LBFGS steps Proposed step size: 0.0010502584 New energy: -10089.7036173008 LBFGS step = 0.001050258 Function value and RMS = -10089.7036173008 0.0004625898 after 2780 LBFGS steps Proposed step size: 0.0020701180 New energy: -10089.7036187416 LBFGS step = 0.002070118 Function value and RMS = -10089.7036187416 0.0006757980 after 2781 LBFGS steps Proposed step size: 0.0034036662 New energy: -10089.7036178447 LBFGS step = 0.003403666 Function value and RMS = -10089.7036178447 0.0018356574 after 2782 LBFGS steps Proposed step size: 0.0012657911 New energy: -10089.7036202280 LBFGS step = 0.001265791 Function value and RMS = -10089.7036202280 0.0003980285 after 2783 LBFGS steps Proposed step size: 0.0001082536 New energy: -10089.7036204571 LBFGS step = 0.000108254 Function value and RMS = -10089.7036204571 0.0003401536 after 2784 LBFGS steps Proposed step size: 0.0005059981 New energy: -10089.7036214657 LBFGS step = 0.000505998 Function value and RMS = -10089.7036214657 0.0004915964 after 2785 LBFGS steps Proposed step size: 0.0013678624 New energy: -10089.7036223719 LBFGS step = 0.001367862 Function value and RMS = -10089.7036223719 0.0006883549 after 2786 LBFGS steps Proposed step size: 0.0022501513 New energy: -10089.7036232082 LBFGS step = 0.002250151 Function value and RMS = -10089.7036232082 0.0006214339 after 2787 LBFGS steps Proposed step size: 0.0009088326 New energy: -10089.7036239868 LBFGS step = 0.000908833 Function value and RMS = -10089.7036239868 0.0003851720 after 2788 LBFGS steps Proposed step size: 0.0011512009 New energy: -10089.7036247207 LBFGS step = 0.001151201 Function value and RMS = -10089.7036247207 0.0004955929 after 2789 LBFGS steps Proposed step size: 0.0007497531 New energy: -10089.7036253158 LBFGS step = 0.000749753 Function value and RMS = -10089.7036253158 0.0005765254 after 2790 LBFGS steps Proposed step size: 0.0016480849 New energy: -10089.7036263943 LBFGS step = 0.001648085 Function value and RMS = -10089.7036263943 0.0005656879 after 2791 LBFGS steps Proposed step size: 0.0011325733 New energy: -10089.7036270062 LBFGS step = 0.001132573 Function value and RMS = -10089.7036270062 0.0007761320 after 2792 LBFGS steps Proposed step size: 0.0001717656 New energy: -10089.7036276832 LBFGS step = 0.000171766 Function value and RMS = -10089.7036276832 0.0004422461 after 2793 LBFGS steps Proposed step size: 0.0003969821 New energy: -10089.7036283081 LBFGS step = 0.000396982 Function value and RMS = -10089.7036283081 0.0004265298 after 2794 LBFGS steps Proposed step size: 0.0009073248 New energy: -10089.7036289461 LBFGS step = 0.000907325 Function value and RMS = -10089.7036289461 0.0004882254 after 2795 LBFGS steps Proposed step size: 0.0022736752 New energy: -10089.7036294229 LBFGS step = 0.002273675 Function value and RMS = -10089.7036294229 0.0010781065 after 2796 LBFGS steps Proposed step size: 0.0004713492 New energy: -10089.7036303608 LBFGS step = 0.000471349 Function value and RMS = -10089.7036303608 0.0004009375 after 2797 LBFGS steps Proposed step size: 0.0003549086 New energy: -10089.7036308050 LBFGS step = 0.000354909 Function value and RMS = -10089.7036308050 0.0003520395 after 2798 LBFGS steps Proposed step size: 0.0007792017 New energy: -10089.7036314765 LBFGS step = 0.000779202 Function value and RMS = -10089.7036314765 0.0004626874 after 2799 LBFGS steps Proposed step size: 0.0013017946 New energy: -10089.7036323175 LBFGS step = 0.001301795 Function value and RMS = -10089.7036323175 0.0006517626 after 2800 LBFGS steps Proposed step size: 0.0021175596 New energy: -10089.7036330793 LBFGS step = 0.002117560 Function value and RMS = -10089.7036330793 0.0006643453 after 2801 LBFGS steps Proposed step size: 0.0001963545 New energy: -10089.7036338821 LBFGS step = 0.000196355 Function value and RMS = -10089.7036338821 0.0003657146 after 2802 LBFGS steps Proposed step size: 0.0003631770 New energy: -10089.7036346085 LBFGS step = 0.000363177 Function value and RMS = -10089.7036346085 0.0004519973 after 2803 LBFGS steps Proposed step size: 0.0007004595 New energy: -10089.7036351869 LBFGS step = 0.000700459 Function value and RMS = -10089.7036351869 0.0005507215 after 2804 LBFGS steps Proposed step size: 0.0021843587 New energy: -10089.7036361340 LBFGS step = 0.002184359 Function value and RMS = -10089.7036361340 0.0007630534 after 2805 LBFGS steps Proposed step size: 0.0009856470 New energy: -10089.7036370235 LBFGS step = 0.000985647 Function value and RMS = -10089.7036370235 0.0004488134 after 2806 LBFGS steps Proposed step size: 0.0007030225 New energy: -10089.7036376474 LBFGS step = 0.000703022 Function value and RMS = -10089.7036376474 0.0004708666 after 2807 LBFGS steps Proposed step size: 0.0010878269 New energy: -10089.7036385834 LBFGS step = 0.001087827 Function value and RMS = -10089.7036385834 0.0005584994 after 2808 LBFGS steps Proposed step size: 0.0021082863 New energy: -10089.7036391906 LBFGS step = 0.002108286 Function value and RMS = -10089.7036391906 0.0011698162 after 2809 LBFGS steps Proposed step size: 0.0006178444 New energy: -10089.7036403231 LBFGS step = 0.000617844 Function value and RMS = -10089.7036403231 0.0005211965 after 2810 LBFGS steps Proposed step size: 0.0005236854 New energy: -10089.7036411157 LBFGS step = 0.000523685 Function value and RMS = -10089.7036411157 0.0004172763 after 2811 LBFGS steps Proposed step size: 0.0007847108 New energy: -10089.7036417695 LBFGS step = 0.000784711 Function value and RMS = -10089.7036417695 0.0004950520 after 2812 LBFGS steps Proposed step size: 0.0016319309 New energy: -10089.7036429141 LBFGS step = 0.001631931 Function value and RMS = -10089.7036429141 0.0006519818 after 2813 LBFGS steps Proposed step size: 0.0030153731 New energy: -10089.7036436740 LBFGS step = 0.003015373 Function value and RMS = -10089.7036436740 0.0009469785 after 2814 LBFGS steps Proposed step size: 0.0000377544 New energy: -10089.7036446501 LBFGS step = 0.000037754 Function value and RMS = -10089.7036446501 0.0003939548 after 2815 LBFGS steps Proposed step size: 0.0001879111 New energy: -10089.7036451818 LBFGS step = 0.000187911 Function value and RMS = -10089.7036451818 0.0004305642 after 2816 LBFGS steps Proposed step size: 0.0008049077 New energy: -10089.7036459902 LBFGS step = 0.000804908 Function value and RMS = -10089.7036459902 0.0005269124 after 2817 LBFGS steps Proposed step size: 0.0022116202 New energy: -10089.7036467288 LBFGS step = 0.002211620 Function value and RMS = -10089.7036467288 0.0012200383 after 2818 LBFGS steps Proposed step size: 0.0012102106 New energy: -10089.7036480801 LBFGS step = 0.001210211 Function value and RMS = -10089.7036480801 0.0004729129 after 2819 LBFGS steps Proposed step size: 0.0007876544 New energy: -10089.7036486585 LBFGS step = 0.000787654 Function value and RMS = -10089.7036486585 0.0003788762 after 2820 LBFGS steps Proposed step size: 0.0012380750 New energy: -10089.7036493765 LBFGS step = 0.001238075 Function value and RMS = -10089.7036493765 0.0004933799 after 2821 LBFGS steps Proposed step size: 0.0017705864 New energy: -10089.7036502836 LBFGS step = 0.001770586 Function value and RMS = -10089.7036502836 0.0007871916 after 2822 LBFGS steps Proposed step size: 0.0016570976 New energy: -10089.7036513193 LBFGS step = 0.001657098 Function value and RMS = -10089.7036513193 0.0004926189 after 2823 LBFGS steps Proposed step size: 0.0005930528 New energy: -10089.7036520634 LBFGS step = 0.000593053 Function value and RMS = -10089.7036520634 0.0003710883 after 2824 LBFGS steps Proposed step size: 0.0008275296 New energy: -10089.7036527265 LBFGS step = 0.000827530 Function value and RMS = -10089.7036527265 0.0006457113 after 2825 LBFGS steps Proposed step size: 0.0005116239 New energy: -10089.7036533458 LBFGS step = 0.000511624 Function value and RMS = -10089.7036533458 0.0005183594 after 2826 LBFGS steps Proposed step size: 0.0006705783 New energy: -10089.7036539391 LBFGS step = 0.000670578 Function value and RMS = -10089.7036539391 0.0004497422 after 2827 LBFGS steps Proposed step size: 0.0018686321 New energy: -10089.7036549700 LBFGS step = 0.001868632 Function value and RMS = -10089.7036549700 0.0005725447 after 2828 LBFGS steps Proposed step size: 0.0016424614 New energy: -10089.7036554012 LBFGS step = 0.001642461 Function value and RMS = -10089.7036554012 0.0008196789 after 2829 LBFGS steps Proposed step size: 0.0002080418 New energy: -10089.7036560932 LBFGS step = 0.000208042 Function value and RMS = -10089.7036560932 0.0005004969 after 2830 LBFGS steps Proposed step size: 0.0007699427 New energy: -10089.7036571130 LBFGS step = 0.000769943 Function value and RMS = -10089.7036571130 0.0004120114 after 2831 LBFGS steps Proposed step size: 0.0007104289 New energy: -10089.7036577100 LBFGS step = 0.000710429 Function value and RMS = -10089.7036577100 0.0004546608 after 2832 LBFGS steps Proposed step size: 0.0021459269 New energy: -10089.7036585091 LBFGS step = 0.002145927 Function value and RMS = -10089.7036585091 0.0011471629 after 2833 LBFGS steps Proposed step size: 0.0011296617 New energy: -10089.7036595885 LBFGS step = 0.001129662 Function value and RMS = -10089.7036595885 0.0004234368 after 2834 LBFGS steps Proposed step size: 0.0003636845 New energy: -10089.7036601426 LBFGS step = 0.000363685 Function value and RMS = -10089.7036601426 0.0003483781 after 2835 LBFGS steps Proposed step size: 0.0008595594 New energy: -10089.7036608430 LBFGS step = 0.000859559 Function value and RMS = -10089.7036608430 0.0004324751 after 2836 LBFGS steps Proposed step size: 0.0014390816 New energy: -10089.7036613766 LBFGS step = 0.001439082 Function value and RMS = -10089.7036613766 0.0009488785 after 2837 LBFGS steps Proposed step size: 0.0006863906 New energy: -10089.7036622148 LBFGS step = 0.000686391 Function value and RMS = -10089.7036622148 0.0004844627 after 2838 LBFGS steps Proposed step size: 0.0009090978 New energy: -10089.7036630418 LBFGS step = 0.000909098 Function value and RMS = -10089.7036630418 0.0003789612 after 2839 LBFGS steps Proposed step size: 0.0008830178 New energy: -10089.7036636090 LBFGS step = 0.000883018 Function value and RMS = -10089.7036636090 0.0004509920 after 2840 LBFGS steps Proposed step size: 0.0017546512 New energy: -10089.7036645887 LBFGS step = 0.001754651 Function value and RMS = -10089.7036645887 0.0008267358 after 2841 LBFGS steps Proposed step size: 0.0017882815 New energy: -10089.7036654791 LBFGS step = 0.001788282 Function value and RMS = -10089.7036654791 0.0004987502 after 2842 LBFGS steps Proposed step size: 0.0002088153 New energy: -10089.7036661850 LBFGS step = 0.000208815 Function value and RMS = -10089.7036661850 0.0003661656 after 2843 LBFGS steps Proposed step size: 0.0007465827 New energy: -10089.7036671145 LBFGS step = 0.000746583 Function value and RMS = -10089.7036671145 0.0005408467 after 2844 LBFGS steps Proposed step size: 0.0013009088 New energy: -10089.7036676705 LBFGS step = 0.001300909 Function value and RMS = -10089.7036676705 0.0007795292 after 2845 LBFGS steps Proposed step size: 0.0007387499 New energy: -10089.7036684006 LBFGS step = 0.000738750 Function value and RMS = -10089.7036684006 0.0005107406 after 2846 LBFGS steps Proposed step size: 0.0020468882 New energy: -10089.7036695061 LBFGS step = 0.002046888 Function value and RMS = -10089.7036695061 0.0004272659 after 2847 LBFGS steps Proposed step size: 0.0009985992 New energy: -10089.7036700342 LBFGS step = 0.000998599 Function value and RMS = -10089.7036700342 0.0005448367 after 2848 LBFGS steps Proposed step size: 0.0017221877 New energy: -10089.7036710111 LBFGS step = 0.001722188 Function value and RMS = -10089.7036710111 0.0005377979 after 2849 LBFGS steps Proposed step size: 0.0033641157 New energy: -10089.7036716919 LBFGS step = 0.003364116 Function value and RMS = -10089.7036716919 0.0015509335 after 2850 LBFGS steps Proposed step size: 0.0005185088 New energy: -10089.7036735062 LBFGS step = 0.000518509 Function value and RMS = -10089.7036735062 0.0004504993 after 2851 LBFGS steps Proposed step size: 0.0001744180 New energy: -10089.7036739625 LBFGS step = 0.000174418 Function value and RMS = -10089.7036739625 0.0003107261 after 2852 LBFGS steps Proposed step size: 0.0004516768 New energy: -10089.7036745772 LBFGS step = 0.000451677 Function value and RMS = -10089.7036745772 0.0003851797 after 2853 LBFGS steps Proposed step size: 0.0013207408 New energy: -10089.7036751527 LBFGS step = 0.001320741 Function value and RMS = -10089.7036751527 0.0009544978 after 2854 LBFGS steps Proposed step size: 0.0010922368 New energy: -10089.7036760608 LBFGS step = 0.001092237 Function value and RMS = -10089.7036760608 0.0004747861 after 2855 LBFGS steps Proposed step size: 0.0014254257 New energy: -10089.7036768319 LBFGS step = 0.001425426 Function value and RMS = -10089.7036768319 0.0003580496 after 2856 LBFGS steps Proposed step size: 0.0012673204 New energy: -10089.7036775015 LBFGS step = 0.001267320 Function value and RMS = -10089.7036775015 0.0004562123 after 2857 LBFGS steps Proposed step size: 0.0023718358 New energy: -10089.7036782047 LBFGS step = 0.002371836 Function value and RMS = -10089.7036782047 0.0009914316 after 2858 LBFGS steps Proposed step size: 0.0009215720 New energy: -10089.7036792552 LBFGS step = 0.000921572 Function value and RMS = -10089.7036792552 0.0004808549 after 2859 LBFGS steps Proposed step size: 0.0003542738 New energy: -10089.7036800506 LBFGS step = 0.000354274 Function value and RMS = -10089.7036800506 0.0003840946 after 2860 LBFGS steps Proposed step size: 0.0006149416 New energy: -10089.7036806913 LBFGS step = 0.000614942 Function value and RMS = -10089.7036806913 0.0004619174 after 2861 LBFGS steps Proposed step size: 0.0016402588 New energy: -10089.7036811998 LBFGS step = 0.001640259 Function value and RMS = -10089.7036811998 0.0009916904 after 2862 LBFGS steps Proposed step size: 0.0007239817 New energy: -10089.7036820939 LBFGS step = 0.000723982 Function value and RMS = -10089.7036820939 0.0004681471 after 2863 LBFGS steps Proposed step size: 0.0010772679 New energy: -10089.7036828268 LBFGS step = 0.001077268 Function value and RMS = -10089.7036828268 0.0003928937 after 2864 LBFGS steps Proposed step size: 0.0012447283 New energy: -10089.7036834527 LBFGS step = 0.001244728 Function value and RMS = -10089.7036834527 0.0004627841 after 2865 LBFGS steps Proposed step size: 0.0019941124 New energy: -10089.7036845498 LBFGS step = 0.001994112 Function value and RMS = -10089.7036845498 0.0006774674 after 2866 LBFGS steps Proposed step size: 0.0033674733 New energy: -10089.7036854513 LBFGS step = 0.003367473 Function value and RMS = -10089.7036854513 0.0008941002 after 2867 LBFGS steps Proposed step size: 0.0003092883 New energy: -10089.7036864618 LBFGS step = 0.000309288 Function value and RMS = -10089.7036864618 0.0004084922 after 2868 LBFGS steps Proposed step size: 0.0002006073 New energy: -10089.7036871575 LBFGS step = 0.000200607 Function value and RMS = -10089.7036871575 0.0004458957 after 2869 LBFGS steps Proposed step size: 0.0006577289 New energy: -10089.7036879500 LBFGS step = 0.000657729 Function value and RMS = -10089.7036879500 0.0005343391 after 2870 LBFGS steps Proposed step size: 0.0024356085 New energy: -10089.7036882555 LBFGS step = 0.002435608 Function value and RMS = -10089.7036882555 0.0014326697 after 2871 LBFGS steps Proposed step size: 0.0008160438 New energy: -10089.7036897475 LBFGS step = 0.000816044 Function value and RMS = -10089.7036897475 0.0004236781 after 2872 LBFGS steps Proposed step size: 0.0006535165 New energy: -10089.7036901247 LBFGS step = 0.000653516 Function value and RMS = -10089.7036901247 0.0003306784 after 2873 LBFGS steps Proposed step size: 0.0012816357 New energy: -10089.7036907002 LBFGS step = 0.001281636 Function value and RMS = -10089.7036907002 0.0004207400 after 2874 LBFGS steps Proposed step size: 0.0015364746 New energy: -10089.7036914872 LBFGS step = 0.001536475 Function value and RMS = -10089.7036914872 0.0006258389 after 2875 LBFGS steps Proposed step size: 0.0020522453 New energy: -10089.7036924157 LBFGS step = 0.002052245 Function value and RMS = -10089.7036924157 0.0006010376 after 2876 LBFGS steps Proposed step size: 0.0002118005 New energy: -10089.7036931254 LBFGS step = 0.000211800 Function value and RMS = -10089.7036931254 0.0003921912 after 2877 LBFGS steps Proposed step size: 0.0001272308 New energy: -10089.7036939487 LBFGS step = 0.000127231 Function value and RMS = -10089.7036939487 0.0004677946 after 2878 LBFGS steps Proposed step size: 0.0005487289 New energy: -10089.7036944851 LBFGS step = 0.000548729 Function value and RMS = -10089.7036944851 0.0005945375 after 2879 LBFGS steps Proposed step size: 0.0012507577 New energy: -10089.7036953401 LBFGS step = 0.001250758 Function value and RMS = -10089.7036953401 0.0004691892 after 2880 LBFGS steps Proposed step size: 0.0024437281 New energy: -10089.7036960386 LBFGS step = 0.002443728 Function value and RMS = -10089.7036960386 0.0008648051 after 2881 LBFGS steps Proposed step size: 0.0009525057 New energy: -10089.7036968125 LBFGS step = 0.000952506 Function value and RMS = -10089.7036968125 0.0004134115 after 2882 LBFGS steps Proposed step size: 0.0003724136 New energy: -10089.7036972707 LBFGS step = 0.000372414 Function value and RMS = -10089.7036972707 0.0004034634 after 2883 LBFGS steps Proposed step size: 0.0009867328 New energy: -10089.7036982635 LBFGS step = 0.000986733 Function value and RMS = -10089.7036982635 0.0004993486 after 2884 LBFGS steps Proposed step size: 0.0016240513 New energy: -10089.7036983911 LBFGS step = 0.001624051 Function value and RMS = -10089.7036983911 0.0012868004 after 2885 LBFGS steps Proposed step size: 0.0000446963 New energy: -10089.7036994640 LBFGS step = 0.000044696 Function value and RMS = -10089.7036994640 0.0004786437 after 2886 LBFGS steps Proposed step size: 0.0003301994 New energy: -10089.7037000135 LBFGS step = 0.000330199 Function value and RMS = -10089.7037000135 0.0003468312 after 2887 LBFGS steps Proposed step size: 0.0009644072 New energy: -10089.7037007157 LBFGS step = 0.000964407 Function value and RMS = -10089.7037007157 0.0004770135 after 2888 LBFGS steps Proposed step size: 0.0015372939 New energy: -10089.7037016805 LBFGS step = 0.001537294 Function value and RMS = -10089.7037016805 0.0005324907 after 2889 LBFGS steps Proposed step size: 0.0032591699 New energy: -10089.7037016107 LBFGS step = 0.003259170 Function value and RMS = -10089.7037016107 0.0018577109 after 2890 LBFGS steps Proposed step size: 0.0006535129 New energy: -10089.7037036885 LBFGS step = 0.000653513 Function value and RMS = -10089.7037036885 0.0005009119 after 2891 LBFGS steps Proposed step size: 0.0002125166 New energy: -10089.7037043143 LBFGS step = 0.000212517 Function value and RMS = -10089.7037043143 0.0003245896 after 2892 LBFGS steps Proposed step size: 0.0008973727 New energy: -10089.7037050501 LBFGS step = 0.000897373 Function value and RMS = -10089.7037050501 0.0004298198 after 2893 LBFGS steps Proposed step size: 0.0013600963 New energy: -10089.7037059972 LBFGS step = 0.001360096 Function value and RMS = -10089.7037059972 0.0004691229 after 2894 LBFGS steps Proposed step size: 0.0039059994 New energy: -10089.7037041141 LBFGS step = 0.003905999 Function value and RMS = -10089.7037041141 0.0024426536 after 2895 LBFGS steps Proposed step size: 0.0007031000 New energy: -10089.7037077947 LBFGS step = 0.000703100 Function value and RMS = -10089.7037077947 0.0004112771 after 2896 LBFGS steps Proposed step size: 0.0001273112 New energy: -10089.7037081867 LBFGS step = 0.000127311 Function value and RMS = -10089.7037081867 0.0003268433 after 2897 LBFGS steps Proposed step size: 0.0011862260 New energy: -10089.7037091982 LBFGS step = 0.001186226 Function value and RMS = -10089.7037091982 0.0004284497 after 2898 LBFGS steps Proposed step size: 0.0017982436 New energy: -10089.7037101863 LBFGS step = 0.001798244 Function value and RMS = -10089.7037101863 0.0007683822 after 2899 LBFGS steps Proposed step size: 0.0024844870 New energy: -10089.7037112741 LBFGS step = 0.002484487 Function value and RMS = -10089.7037112741 0.0005154338 after 2900 LBFGS steps Proposed step size: 0.0009821501 New energy: -10089.7037120806 LBFGS step = 0.000982150 Function value and RMS = -10089.7037120806 0.0003986308 after 2901 LBFGS steps Proposed step size: 0.0014664831 New energy: -10089.7037129179 LBFGS step = 0.001466483 Function value and RMS = -10089.7037129179 0.0006234794 after 2902 LBFGS steps Proposed step size: 0.0006751417 New energy: -10089.7037135847 LBFGS step = 0.000675142 Function value and RMS = -10089.7037135847 0.0005304118 after 2903 LBFGS steps Proposed step size: 0.0007896060 New energy: -10089.7037143717 LBFGS step = 0.000789606 Function value and RMS = -10089.7037143717 0.0005055639 after 2904 LBFGS steps Proposed step size: 0.0020277711 New energy: -10089.7037155097 LBFGS step = 0.002027771 Function value and RMS = -10089.7037155097 0.0006485056 after 2905 LBFGS steps Proposed step size: 0.0019859835 New energy: -10089.7037160229 LBFGS step = 0.001985984 Function value and RMS = -10089.7037160229 0.0009028304 after 2906 LBFGS steps Proposed step size: 0.0000747130 New energy: -10089.7037167735 LBFGS step = 0.000074713 Function value and RMS = -10089.7037167735 0.0004653851 after 2907 LBFGS steps Proposed step size: 0.0005923126 New energy: -10089.7037176099 LBFGS step = 0.000592313 Function value and RMS = -10089.7037176099 0.0004190183 after 2908 LBFGS steps Proposed step size: 0.0009085545 New energy: -10089.7037183335 LBFGS step = 0.000908554 Function value and RMS = -10089.7037183335 0.0004790702 after 2909 LBFGS steps Proposed step size: 0.0018630046 New energy: -10089.7037194930 LBFGS step = 0.001863005 Function value and RMS = -10089.7037194930 0.0006962554 after 2910 LBFGS steps Proposed step size: 0.0032371596 New energy: -10089.7037199149 LBFGS step = 0.003237160 Function value and RMS = -10089.7037199149 0.0009767033 after 2911 LBFGS steps Proposed step size: 0.0005422856 New energy: -10089.7037209729 LBFGS step = 0.000542286 Function value and RMS = -10089.7037209729 0.0003362912 after 2912 LBFGS steps Proposed step size: 0.0000742400 New energy: -10089.7037213324 LBFGS step = 0.000074240 Function value and RMS = -10089.7037213324 0.0003427699 after 2913 LBFGS steps Proposed step size: 0.0005381728 New energy: -10089.7037219414 LBFGS step = 0.000538173 Function value and RMS = -10089.7037219414 0.0004318049 after 2914 LBFGS steps Proposed step size: 0.0015733156 New energy: -10089.7037223438 LBFGS step = 0.001573316 Function value and RMS = -10089.7037223438 0.0011702106 after 2915 LBFGS steps Proposed step size: 0.0008771687 New energy: -10089.7037233869 LBFGS step = 0.000877169 Function value and RMS = -10089.7037233869 0.0004368377 after 2916 LBFGS steps Proposed step size: 0.0007626354 New energy: -10089.7037238935 LBFGS step = 0.000762635 Function value and RMS = -10089.7037238935 0.0003338359 after 2917 LBFGS steps Proposed step size: 0.0011156917 New energy: -10089.7037244551 LBFGS step = 0.001115692 Function value and RMS = -10089.7037244551 0.0004146482 after 2918 LBFGS steps Proposed step size: 0.0013797237 New energy: -10089.7037253231 LBFGS step = 0.001379724 Function value and RMS = -10089.7037253231 0.0005106249 after 2919 LBFGS steps Proposed step size: 0.0030485048 New energy: -10089.7037254535 LBFGS step = 0.003048505 Function value and RMS = -10089.7037254535 0.0013413464 after 2920 LBFGS steps Proposed step size: 0.0004998266 New energy: -10089.7037268886 LBFGS step = 0.000499827 Function value and RMS = -10089.7037268886 0.0003817168 after 2921 LBFGS steps Proposed step size: 0.0002419847 New energy: -10089.7037273319 LBFGS step = 0.000241985 Function value and RMS = -10089.7037273319 0.0003308038 after 2922 LBFGS steps Proposed step size: 0.0003525996 New energy: -10089.7037278609 LBFGS step = 0.000352600 Function value and RMS = -10089.7037278609 0.0004324808 after 2923 LBFGS steps Proposed step size: 0.0013393916 New energy: -10089.7037285874 LBFGS step = 0.001339392 Function value and RMS = -10089.7037285874 0.0009094209 after 2924 LBFGS steps Proposed step size: 0.0011633549 New energy: -10089.7037294134 LBFGS step = 0.001163355 Function value and RMS = -10089.7037294134 0.0004815270 after 2925 LBFGS steps Proposed step size: 0.0016434536 New energy: -10089.7037302218 LBFGS step = 0.001643454 Function value and RMS = -10089.7037302218 0.0003955090 after 2926 LBFGS steps Proposed step size: 0.0016079332 New energy: -10089.7037309110 LBFGS step = 0.001607933 Function value and RMS = -10089.7037309110 0.0004901975 after 2927 LBFGS steps Proposed step size: 0.0021731479 New energy: -10089.7037317930 LBFGS step = 0.002173148 Function value and RMS = -10089.7037317930 0.0009061805 after 2928 LBFGS steps Proposed step size: 0.0014474584 New energy: -10089.7037328603 LBFGS step = 0.001447458 Function value and RMS = -10089.7037328603 0.0004814996 after 2929 LBFGS steps Proposed step size: 0.0000718598 New energy: -10089.7037334917 LBFGS step = 0.000071860 Function value and RMS = -10089.7037334917 0.0003802729 after 2930 LBFGS steps Proposed step size: 0.0003627291 New energy: -10089.7037344985 LBFGS step = 0.000362729 Function value and RMS = -10089.7037344985 0.0005021973 after 2931 LBFGS steps Proposed step size: 0.0013544227 New energy: -10089.7037349837 LBFGS step = 0.001354423 Function value and RMS = -10089.7037349837 0.0009442206 after 2932 LBFGS steps Proposed step size: 0.0009177471 New energy: -10089.7037358349 LBFGS step = 0.000917747 Function value and RMS = -10089.7037358349 0.0005442882 after 2933 LBFGS steps Proposed step size: 0.0021567198 New energy: -10089.7037368277 LBFGS step = 0.002156720 Function value and RMS = -10089.7037368277 0.0004240975 after 2934 LBFGS steps Proposed step size: 0.0014954998 New energy: -10089.7037375681 LBFGS step = 0.001495500 Function value and RMS = -10089.7037375681 0.0004812696 after 2935 LBFGS steps Proposed step size: 0.0026927370 New energy: -10089.7037383523 LBFGS step = 0.002692737 Function value and RMS = -10089.7037383523 0.0010435855 after 2936 LBFGS steps Proposed step size: 0.0011361725 New energy: -10089.7037394987 LBFGS step = 0.001136173 Function value and RMS = -10089.7037394987 0.0004577268 after 2937 LBFGS steps Proposed step size: 0.0001288442 New energy: -10089.7037400501 LBFGS step = 0.000128844 Function value and RMS = -10089.7037400501 0.0003828558 after 2938 LBFGS steps Proposed step size: 0.0002224952 New energy: -10089.7037408650 LBFGS step = 0.000222495 Function value and RMS = -10089.7037408650 0.0004775723 after 2939 LBFGS steps Proposed step size: 0.0014801396 New energy: -10089.7037412748 LBFGS step = 0.001480140 Function value and RMS = -10089.7037412748 0.0010546133 after 2940 LBFGS steps Proposed step size: 0.0006234244 New energy: -10089.7037422452 LBFGS step = 0.000623424 Function value and RMS = -10089.7037422452 0.0005150760 after 2941 LBFGS steps Proposed step size: 0.0015047180 New energy: -10089.7037430666 LBFGS step = 0.001504718 Function value and RMS = -10089.7037430666 0.0003896034 after 2942 LBFGS steps Proposed step size: 0.0014720721 New energy: -10089.7037435891 LBFGS step = 0.001472072 Function value and RMS = -10089.7037435891 0.0004595940 after 2943 LBFGS steps Proposed step size: 0.0018653289 New energy: -10089.7037447430 LBFGS step = 0.001865329 Function value and RMS = -10089.7037447430 0.0005511239 after 2944 LBFGS steps Proposed step size: 0.0042956628 New energy: -10089.7037440091 LBFGS step = 0.004295663 Function value and RMS = -10089.7037440091 0.0017769274 after 2945 LBFGS steps Proposed step size: 0.0018031907 New energy: -10089.7037462741 LBFGS step = 0.001803191 Function value and RMS = -10089.7037462741 0.0003747334 after 2946 LBFGS steps Proposed step size: 0.0003487825 New energy: -10089.7037465144 LBFGS step = 0.000348782 Function value and RMS = -10089.7037465144 0.0003227028 after 2947 LBFGS steps Proposed step size: 0.0002892420 New energy: -10089.7037474355 LBFGS step = 0.000289242 Function value and RMS = -10089.7037474355 0.0004190609 after 2948 LBFGS steps Proposed step size: 0.0014504092 New energy: -10089.7037482606 LBFGS step = 0.001450409 Function value and RMS = -10089.7037482606 0.0007412503 after 2949 LBFGS steps Proposed step size: 0.0023477778 New energy: -10089.7037491379 LBFGS step = 0.002347778 Function value and RMS = -10089.7037491379 0.0004623921 after 2950 LBFGS steps Proposed step size: 0.0014561996 New energy: -10089.7037498280 LBFGS step = 0.001456200 Function value and RMS = -10089.7037498280 0.0003656150 after 2951 LBFGS steps Proposed step size: 0.0026119820 New energy: -10089.7037508152 LBFGS step = 0.002611982 Function value and RMS = -10089.7037508152 0.0006569529 after 2952 LBFGS steps Proposed step size: 0.0014532099 New energy: -10089.7037514905 LBFGS step = 0.001453210 Function value and RMS = -10089.7037514905 0.0007118853 after 2953 LBFGS steps Proposed step size: 0.0001283341 New energy: -10089.7037522122 LBFGS step = 0.000128334 Function value and RMS = -10089.7037522122 0.0005107479 after 2954 LBFGS steps Proposed step size: 0.0008605063 New energy: -10089.7037534937 LBFGS step = 0.000860506 Function value and RMS = -10089.7037534937 0.0005486324 after 2955 LBFGS steps Proposed step size: 0.0010722653 New energy: -10089.7037539268 LBFGS step = 0.001072265 Function value and RMS = -10089.7037539268 0.0007191384 after 2956 LBFGS steps Proposed step size: 0.0008900727 New energy: -10089.7037545796 LBFGS step = 0.000890073 Function value and RMS = -10089.7037545796 0.0005636376 after 2957 LBFGS steps Proposed step size: 0.0036830542 New energy: -10089.7037561256 LBFGS step = 0.003683054 Function value and RMS = -10089.7037561256 0.0004894405 after 2958 LBFGS steps Proposed step size: 0.0014645540 New energy: -10089.7037565876 LBFGS step = 0.001464554 Function value and RMS = -10089.7037565876 0.0008287559 after 2959 LBFGS steps Proposed step size: 0.0002597708 New energy: -10089.7037570365 LBFGS step = 0.000259771 Function value and RMS = -10089.7037570365 0.0005100475 after 2960 LBFGS steps Proposed step size: 0.0006659916 New energy: -10089.7037579902 LBFGS step = 0.000665992 Function value and RMS = -10089.7037579902 0.0003773788 after 2961 LBFGS steps Proposed step size: 0.0005871118 New energy: -10089.7037586560 LBFGS step = 0.000587112 Function value and RMS = -10089.7037586560 0.0004105167 after 2962 LBFGS steps Proposed step size: 0.0018231879 New energy: -10089.7037596460 LBFGS step = 0.001823188 Function value and RMS = -10089.7037596460 0.0007467126 after 2963 LBFGS steps Proposed step size: 0.0022859988 New energy: -10089.7037604107 LBFGS step = 0.002285999 Function value and RMS = -10089.7037604107 0.0006395502 after 2964 LBFGS steps Proposed step size: 0.0001782622 New energy: -10089.7037609946 LBFGS step = 0.000178262 Function value and RMS = -10089.7037609946 0.0003265000 after 2965 LBFGS steps Proposed step size: 0.0001872033 New energy: -10089.7037615199 LBFGS step = 0.000187203 Function value and RMS = -10089.7037615199 0.0003589380 after 2966 LBFGS steps Proposed step size: 0.0007282057 New energy: -10089.7037620302 LBFGS step = 0.000728206 Function value and RMS = -10089.7037620302 0.0005019016 after 2967 LBFGS steps Proposed step size: 0.0017967602 New energy: -10089.7037628656 LBFGS step = 0.001796760 Function value and RMS = -10089.7037628656 0.0007476309 after 2968 LBFGS steps Proposed step size: 0.0009124084 New energy: -10089.7037636591 LBFGS step = 0.000912408 Function value and RMS = -10089.7037636591 0.0004118223 after 2969 LBFGS steps Proposed step size: 0.0007701742 New energy: -10089.7037642179 LBFGS step = 0.000770174 Function value and RMS = -10089.7037642179 0.0003933206 after 2970 LBFGS steps Proposed step size: 0.0009071121 New energy: -10089.7037648112 LBFGS step = 0.000907112 Function value and RMS = -10089.7037648112 0.0004685203 after 2971 LBFGS steps Proposed step size: 0.0020925886 New energy: -10089.7037653234 LBFGS step = 0.002092589 Function value and RMS = -10089.7037653234 0.0009568777 after 2972 LBFGS steps Proposed step size: 0.0002247976 New energy: -10089.7037661942 LBFGS step = 0.000224798 Function value and RMS = -10089.7037661942 0.0004107948 after 2973 LBFGS steps Proposed step size: 0.0002260519 New energy: -10089.7037665797 LBFGS step = 0.000226052 Function value and RMS = -10089.7037665797 0.0003505393 after 2974 LBFGS steps Proposed step size: 0.0006142963 New energy: -10089.7037671199 LBFGS step = 0.000614296 Function value and RMS = -10089.7037671199 0.0004164566 after 2975 LBFGS steps Proposed step size: 0.0014667232 New energy: -10089.7037679665 LBFGS step = 0.001466723 Function value and RMS = -10089.7037679665 0.0005911529 after 2976 LBFGS steps Proposed step size: 0.0025750201 New energy: -10089.7037685178 LBFGS step = 0.002575020 Function value and RMS = -10089.7037685178 0.0007358883 after 2977 LBFGS steps Proposed step size: 0.0001994894 New energy: -10089.7037693001 LBFGS step = 0.000199489 Function value and RMS = -10089.7037693001 0.0003505533 after 2978 LBFGS steps Proposed step size: 0.0004526142 New energy: -10089.7037697304 LBFGS step = 0.000452614 Function value and RMS = -10089.7037697304 0.0004069217 after 2979 LBFGS steps Proposed step size: 0.0007878964 New energy: -10089.7037703842 LBFGS step = 0.000787896 Function value and RMS = -10089.7037703842 0.0004829970 after 2980 LBFGS steps Proposed step size: 0.0022698035 New energy: -10089.7037707893 LBFGS step = 0.002269803 Function value and RMS = -10089.7037707893 0.0012755896 after 2981 LBFGS steps Proposed step size: 0.0008132612 New energy: -10089.7037719460 LBFGS step = 0.000813261 Function value and RMS = -10089.7037719460 0.0004225569 after 2982 LBFGS steps Proposed step size: 0.0004062709 New energy: -10089.7037724126 LBFGS step = 0.000406271 Function value and RMS = -10089.7037724126 0.0003267957 after 2983 LBFGS steps Proposed step size: 0.0009939597 New energy: -10089.7037729584 LBFGS step = 0.000993960 Function value and RMS = -10089.7037729584 0.0004401684 after 2984 LBFGS steps Proposed step size: 0.0014420636 New energy: -10089.7037738534 LBFGS step = 0.001442064 Function value and RMS = -10089.7037738534 0.0005413813 after 2985 LBFGS steps Proposed step size: 0.0029023853 New energy: -10089.7037742287 LBFGS step = 0.002902385 Function value and RMS = -10089.7037742287 0.0009572705 after 2986 LBFGS steps Proposed step size: 0.0001323174 New energy: -10089.7037750902 LBFGS step = 0.000132317 Function value and RMS = -10089.7037750902 0.0003382686 after 2987 LBFGS steps Proposed step size: 0.0000331087 New energy: -10089.7037754729 LBFGS step = 0.000033109 Function value and RMS = -10089.7037754729 0.0003509173 after 2988 LBFGS steps Proposed step size: 0.0004920777 New energy: -10089.7037760140 LBFGS step = 0.000492078 Function value and RMS = -10089.7037760140 0.0004475104 after 2989 LBFGS steps Proposed step size: 0.0015540119 New energy: -10089.7037766250 LBFGS step = 0.001554012 Function value and RMS = -10089.7037766250 0.0008670053 after 2990 LBFGS steps Proposed step size: 0.0012022215 New energy: -10089.7037774613 LBFGS step = 0.001202222 Function value and RMS = -10089.7037774613 0.0004015396 after 2991 LBFGS steps Proposed step size: 0.0009202540 New energy: -10089.7037779177 LBFGS step = 0.000920254 Function value and RMS = -10089.7037779177 0.0003325522 after 2992 LBFGS steps Proposed step size: 0.0012530619 New energy: -10089.7037785016 LBFGS step = 0.001253062 Function value and RMS = -10089.7037785016 0.0004608683 after 2993 LBFGS steps Proposed step size: 0.0014421606 New energy: -10089.7037790567 LBFGS step = 0.001442161 Function value and RMS = -10089.7037790567 0.0007116564 after 2994 LBFGS steps Proposed step size: 0.0008743349 New energy: -10089.7037797896 LBFGS step = 0.000874335 Function value and RMS = -10089.7037797896 0.0004216108 after 2995 LBFGS steps Proposed step size: 0.0004558667 New energy: -10089.7037803577 LBFGS step = 0.000455867 Function value and RMS = -10089.7037803577 0.0003278574 after 2996 LBFGS steps Proposed step size: 0.0004740914 New energy: -10089.7037808234 LBFGS step = 0.000474091 Function value and RMS = -10089.7037808234 0.0004686162 after 2997 LBFGS steps Proposed step size: 0.0008665670 New energy: -10089.7037814343 LBFGS step = 0.000866567 Function value and RMS = -10089.7037814343 0.0004850057 after 2998 LBFGS steps Proposed step size: 0.0009577934 New energy: -10089.7037820145 LBFGS step = 0.000957793 Function value and RMS = -10089.7037820145 0.0004080713 after 2999 LBFGS steps Proposed step size: 0.0020750467 New energy: -10089.7037828211 LBFGS step = 0.002075047 Function value and RMS = -10089.7037828211 0.0006418864 after 3000 LBFGS steps Proposed step size: 0.0011821335 New energy: -10089.7037834786 LBFGS step = 0.001182134 Function value and RMS = -10089.7037834786 0.0005306051 after 3001 LBFGS steps Proposed step size: 0.0001441561 New energy: -10089.7037839228 LBFGS step = 0.000144156 Function value and RMS = -10089.7037839228 0.0004227981 after 3002 LBFGS steps Proposed step size: 0.0010562975 New energy: -10089.7037848588 LBFGS step = 0.001056298 Function value and RMS = -10089.7037848588 0.0005620189 after 3003 LBFGS steps Proposed step size: 0.0012452306 New energy: -10089.7037854614 LBFGS step = 0.001245231 Function value and RMS = -10089.7037854614 0.0007082675 after 3004 LBFGS steps Proposed step size: 0.0003316746 New energy: -10089.7037858954 LBFGS step = 0.000331675 Function value and RMS = -10089.7037858954 0.0004553195 after 3005 LBFGS steps Proposed step size: 0.0014082789 New energy: -10089.7037867559 LBFGS step = 0.001408279 Function value and RMS = -10089.7037867559 0.0003611287 after 3006 LBFGS steps Proposed step size: 0.0009853927 New energy: -10089.7037872737 LBFGS step = 0.000985393 Function value and RMS = -10089.7037872737 0.0004150575 after 3007 LBFGS steps Proposed step size: 0.0024600890 New energy: -10089.7037872896 LBFGS step = 0.002460089 Function value and RMS = -10089.7037872896 0.0013994476 after 3008 LBFGS steps Proposed step size: 0.0002118496 New energy: -10089.7037886158 LBFGS step = 0.000211850 Function value and RMS = -10089.7037886158 0.0003753608 after 3009 LBFGS steps Proposed step size: 0.0000407049 New energy: -10089.7037888998 LBFGS step = 0.000040705 Function value and RMS = -10089.7037888998 0.0002862002 after 3010 LBFGS steps Proposed step size: 0.0004842270 New energy: -10089.7037894828 LBFGS step = 0.000484227 Function value and RMS = -10089.7037894828 0.0003875847 after 3011 LBFGS steps Proposed step size: 0.0011184136 New energy: -10089.7037902027 LBFGS step = 0.001118414 Function value and RMS = -10089.7037902027 0.0005354911 after 3012 LBFGS steps Proposed step size: 0.0022752914 New energy: -10089.7037909729 LBFGS step = 0.002275291 Function value and RMS = -10089.7037909729 0.0006057791 after 3013 LBFGS steps Proposed step size: 0.0009349430 New energy: -10089.7037917245 LBFGS step = 0.000934943 Function value and RMS = -10089.7037917245 0.0003882300 after 3014 LBFGS steps Proposed step size: 0.0010114930 New energy: -10089.7037923764 LBFGS step = 0.001011493 Function value and RMS = -10089.7037923764 0.0004404957 after 3015 LBFGS steps Proposed step size: 0.0010426586 New energy: -10089.7037929501 LBFGS step = 0.001042659 Function value and RMS = -10089.7037929501 0.0005573905 after 3016 LBFGS steps Proposed step size: 0.0018679392 New energy: -10089.7037938237 LBFGS step = 0.001867939 Function value and RMS = -10089.7037938237 0.0005815787 after 3017 LBFGS steps Proposed step size: 0.0008840245 New energy: -10089.7037944570 LBFGS step = 0.000884025 Function value and RMS = -10089.7037944570 0.0004162409 after 3018 LBFGS steps Proposed step size: 0.0007772809 New energy: -10089.7037951527 LBFGS step = 0.000777281 Function value and RMS = -10089.7037951527 0.0004311189 after 3019 LBFGS steps Proposed step size: 0.0009241484 New energy: -10089.7037957460 LBFGS step = 0.000924148 Function value and RMS = -10089.7037957460 0.0005220921 after 3020 LBFGS steps Proposed step size: 0.0017706231 New energy: -10089.7037964957 LBFGS step = 0.001770623 Function value and RMS = -10089.7037964957 0.0005080972 after 3021 LBFGS steps Proposed step size: 0.0011918793 New energy: -10089.7037971728 LBFGS step = 0.001191879 Function value and RMS = -10089.7037971728 0.0004025784 after 3022 LBFGS steps Proposed step size: 0.0009470602 New energy: -10089.7037978806 LBFGS step = 0.000947060 Function value and RMS = -10089.7037978806 0.0004561332 after 3023 LBFGS steps Proposed step size: 0.0012161999 New energy: -10089.7037985129 LBFGS step = 0.001216200 Function value and RMS = -10089.7037985129 0.0005339789 after 3024 LBFGS steps Proposed step size: 0.0009983132 New energy: -10089.7037992049 LBFGS step = 0.000998313 Function value and RMS = -10089.7037992049 0.0004256962 after 3025 LBFGS steps Proposed step size: 0.0012162580 New energy: -10089.7037999965 LBFGS step = 0.001216258 Function value and RMS = -10089.7037999965 0.0004470083 after 3026 LBFGS steps Proposed step size: 0.0009927711 New energy: -10089.7038005693 LBFGS step = 0.000992771 Function value and RMS = -10089.7038005693 0.0005139901 after 3027 LBFGS steps Proposed step size: 0.0005974907 New energy: -10089.7038011458 LBFGS step = 0.000597491 Function value and RMS = -10089.7038011458 0.0004202422 after 3028 LBFGS steps Proposed step size: 0.0015988585 New energy: -10089.7038018759 LBFGS step = 0.001598859 Function value and RMS = -10089.7038018759 0.0005486890 after 3029 LBFGS steps Proposed step size: 0.0010450563 New energy: -10089.7038024273 LBFGS step = 0.001045056 Function value and RMS = -10089.7038024273 0.0005464227 after 3030 LBFGS steps Proposed step size: 0.0003982452 New energy: -10089.7038028296 LBFGS step = 0.000398245 Function value and RMS = -10089.7038028296 0.0004105829 after 3031 LBFGS steps Proposed step size: 0.0013808055 New energy: -10089.7038036501 LBFGS step = 0.001380805 Function value and RMS = -10089.7038036501 0.0003747056 after 3032 LBFGS steps Proposed step size: 0.0011533541 New energy: -10089.7038040003 LBFGS step = 0.001153354 Function value and RMS = -10089.7038040003 0.0005948696 after 3033 LBFGS steps Proposed step size: 0.0007793952 New energy: -10089.7038045786 LBFGS step = 0.000779395 Function value and RMS = -10089.7038045786 0.0004326246 after 3034 LBFGS steps Proposed step size: 0.0013658017 New energy: -10089.7038052399 LBFGS step = 0.001365802 Function value and RMS = -10089.7038052399 0.0003890589 after 3035 LBFGS steps Proposed step size: 0.0009141666 New energy: -10089.7038057614 LBFGS step = 0.000914167 Function value and RMS = -10089.7038057614 0.0005399359 after 3036 LBFGS steps Proposed step size: 0.0006743450 New energy: -10089.7038062904 LBFGS step = 0.000674345 Function value and RMS = -10089.7038062904 0.0004080875 after 3037 LBFGS steps Proposed step size: 0.0011810230 New energy: -10089.7038070373 LBFGS step = 0.001181023 Function value and RMS = -10089.7038070373 0.0003741572 after 3038 LBFGS steps Proposed step size: 0.0010567819 New energy: -10089.7038075095 LBFGS step = 0.001056782 Function value and RMS = -10089.7038075095 0.0005911881 after 3039 LBFGS steps Proposed step size: 0.0007465545 New energy: -10089.7038080981 LBFGS step = 0.000746554 Function value and RMS = -10089.7038080981 0.0004377796 after 3040 LBFGS steps Proposed step size: 0.0014575608 New energy: -10089.7038090052 LBFGS step = 0.001457561 Function value and RMS = -10089.7038090052 0.0004036730 after 3041 LBFGS steps Proposed step size: 0.0012899766 New energy: -10089.7038094578 LBFGS step = 0.001289977 Function value and RMS = -10089.7038094578 0.0006972862 after 3042 LBFGS steps Proposed step size: 0.0006330404 New energy: -10089.7038101032 LBFGS step = 0.000633040 Function value and RMS = -10089.7038101032 0.0004308347 after 3043 LBFGS steps Proposed step size: 0.0011191703 New energy: -10089.7038108520 LBFGS step = 0.001119170 Function value and RMS = -10089.7038108520 0.0003530837 after 3044 LBFGS steps Proposed step size: 0.0008886767 New energy: -10089.7038113326 LBFGS step = 0.000888677 Function value and RMS = -10089.7038113326 0.0004452511 after 3045 LBFGS steps Proposed step size: 0.0018819325 New energy: -10089.7038121317 LBFGS step = 0.001881932 Function value and RMS = -10089.7038121317 0.0005105800 after 3046 LBFGS steps Proposed step size: 0.0008900925 New energy: -10089.7038127678 LBFGS step = 0.000890092 Function value and RMS = -10089.7038127678 0.0004360960 after 3047 LBFGS steps Proposed step size: 0.0007478784 New energy: -10089.7038134253 LBFGS step = 0.000747878 Function value and RMS = -10089.7038134253 0.0004112313 after 3048 LBFGS steps Proposed step size: 0.0009438097 New energy: -10089.7038141405 LBFGS step = 0.000943810 Function value and RMS = -10089.7038141405 0.0005122269 after 3049 LBFGS steps Proposed step size: 0.0011822632 New energy: -10089.7038147720 LBFGS step = 0.001182263 Function value and RMS = -10089.7038147720 0.0004480774 after 3050 LBFGS steps Proposed step size: 0.0011892643 New energy: -10089.7038153457 LBFGS step = 0.001189264 Function value and RMS = -10089.7038153457 0.0004006355 after 3051 LBFGS steps Proposed step size: 0.0012334320 New energy: -10089.7038159817 LBFGS step = 0.001233432 Function value and RMS = -10089.7038159817 0.0004197471 after 3052 LBFGS steps Proposed step size: 0.0011240518 New energy: -10089.7038165312 LBFGS step = 0.001124052 Function value and RMS = -10089.7038165312 0.0004929141 after 3053 LBFGS steps Proposed step size: 0.0009865195 New energy: -10089.7038171636 LBFGS step = 0.000986519 Function value and RMS = -10089.7038171636 0.0003873374 after 3054 LBFGS steps Proposed step size: 0.0013185555 New energy: -10089.7038178956 LBFGS step = 0.001318555 Function value and RMS = -10089.7038178956 0.0004705606 after 3055 LBFGS steps Proposed step size: 0.0014098882 New energy: -10089.7038183697 LBFGS step = 0.001409888 Function value and RMS = -10089.7038183697 0.0006346738 after 3056 LBFGS steps Proposed step size: 0.0003002628 New energy: -10089.7038189042 LBFGS step = 0.000300263 Function value and RMS = -10089.7038189042 0.0003826642 after 3057 LBFGS steps Proposed step size: 0.0009122746 New energy: -10089.7038196372 LBFGS step = 0.000912275 Function value and RMS = -10089.7038196372 0.0003714155 after 3058 LBFGS steps Proposed step size: 0.0010368100 New energy: -10089.7038201317 LBFGS step = 0.001036810 Function value and RMS = -10089.7038201317 0.0004499833 after 3059 LBFGS steps Proposed step size: 0.0027119910 New energy: -10089.7038207352 LBFGS step = 0.002711991 Function value and RMS = -10089.7038207352 0.0009296008 after 3060 LBFGS steps Proposed step size: 0.0005465741 New energy: -10089.7038215566 LBFGS step = 0.000546574 Function value and RMS = -10089.7038215566 0.0003824287 after 3061 LBFGS steps Proposed step size: 0.0002397045 New energy: -10089.7038219636 LBFGS step = 0.000239705 Function value and RMS = -10089.7038219636 0.0003622902 after 3062 LBFGS steps Proposed step size: 0.0007713910 New energy: -10089.7038226146 LBFGS step = 0.000771391 Function value and RMS = -10089.7038226146 0.0004387530 after 3063 LBFGS steps Proposed step size: 0.0018901659 New energy: -10089.7038231585 LBFGS step = 0.001890166 Function value and RMS = -10089.7038231585 0.0010394234 after 3064 LBFGS steps Proposed step size: 0.0007493457 New energy: -10089.7038239799 LBFGS step = 0.000749346 Function value and RMS = -10089.7038239799 0.0004367670 after 3065 LBFGS steps Proposed step size: 0.0008222840 New energy: -10089.7038245508 LBFGS step = 0.000822284 Function value and RMS = -10089.7038245508 0.0003154889 after 3066 LBFGS steps Proposed step size: 0.0010140594 New energy: -10089.7038250314 LBFGS step = 0.001014059 Function value and RMS = -10089.7038250314 0.0003830309 after 3067 LBFGS steps Proposed step size: 0.0015059043 New energy: -10089.7038257709 LBFGS step = 0.001505904 Function value and RMS = -10089.7038257709 0.0005229883 after 3068 LBFGS steps Proposed step size: 0.0026651362 New energy: -10089.7038263939 LBFGS step = 0.002665136 Function value and RMS = -10089.7038263939 0.0008165011 after 3069 LBFGS steps Proposed step size: 0.0002178892 New energy: -10089.7038269658 LBFGS step = 0.000217889 Function value and RMS = -10089.7038269658 0.0003275535 after 3070 LBFGS steps Proposed step size: 0.0001196559 New energy: -10089.7038273718 LBFGS step = 0.000119656 Function value and RMS = -10089.7038273718 0.0003500785 after 3071 LBFGS steps Proposed step size: 0.0005418901 New energy: -10089.7038278999 LBFGS step = 0.000541890 Function value and RMS = -10089.7038278999 0.0004422606 after 3072 LBFGS steps Proposed step size: 0.0018538382 New energy: -10089.7038282743 LBFGS step = 0.001853838 Function value and RMS = -10089.7038282743 0.0011291965 after 3073 LBFGS steps Proposed step size: 0.0007726726 New energy: -10089.7038291534 LBFGS step = 0.000772673 Function value and RMS = -10089.7038291534 0.0003903141 after 3074 LBFGS steps Proposed step size: 0.0007377494 New energy: -10089.7038295763 LBFGS step = 0.000737749 Function value and RMS = -10089.7038295763 0.0002915120 after 3075 LBFGS steps Proposed step size: 0.0011444127 New energy: -10089.7038299385 LBFGS step = 0.001144413 Function value and RMS = -10089.7038299385 0.0003656968 after 3076 LBFGS steps Proposed step size: 0.0012803495 New energy: -10089.7038305895 LBFGS step = 0.001280349 Function value and RMS = -10089.7038305895 0.0004531445 after 3077 LBFGS steps Proposed step size: 0.0024369658 New energy: -10089.7038307963 LBFGS step = 0.002436966 Function value and RMS = -10089.7038307963 0.0010098980 after 3078 LBFGS steps Proposed step size: 0.0004647645 New energy: -10089.7038316233 LBFGS step = 0.000464765 Function value and RMS = -10089.7038316233 0.0003243431 after 3079 LBFGS steps Proposed step size: 0.0002978629 New energy: -10089.7038319539 LBFGS step = 0.000297863 Function value and RMS = -10089.7038319539 0.0003048907 after 3080 LBFGS steps Proposed step size: 0.0002010234 New energy: -10089.7038324559 LBFGS step = 0.000201023 Function value and RMS = -10089.7038324559 0.0004047957 after 3081 LBFGS steps Proposed step size: 0.0011844005 New energy: -10089.7038330305 LBFGS step = 0.001184401 Function value and RMS = -10089.7038330305 0.0006067209 after 3082 LBFGS steps Proposed step size: 0.0020732387 New energy: -10089.7038337616 LBFGS step = 0.002073239 Function value and RMS = -10089.7038337616 0.0004911434 after 3083 LBFGS steps Proposed step size: 0.0008550393 New energy: -10089.7038342431 LBFGS step = 0.000855039 Function value and RMS = -10089.7038342431 0.0002990904 after 3084 LBFGS steps Proposed step size: 0.0013969679 New energy: -10089.7038347451 LBFGS step = 0.001396968 Function value and RMS = -10089.7038347451 0.0003941199 after 3085 LBFGS steps Proposed step size: 0.0008232479 New energy: -10089.7038351893 LBFGS step = 0.000823248 Function value and RMS = -10089.7038351893 0.0005109780 after 3086 LBFGS steps Proposed step size: 0.0008646793 New energy: -10089.7038356662 LBFGS step = 0.000864679 Function value and RMS = -10089.7038356662 0.0003968757 after 3087 LBFGS steps Proposed step size: 0.0010897822 New energy: -10089.7038362101 LBFGS step = 0.001089782 Function value and RMS = -10089.7038362101 0.0006636380 after 3088 LBFGS steps Proposed step size: 0.0006201076 New energy: -10089.7038367586 LBFGS step = 0.000620108 Function value and RMS = -10089.7038367586 0.0003968253 after 3089 LBFGS steps Proposed step size: 0.0001923733 New energy: -10089.7038371451 LBFGS step = 0.000192373 Function value and RMS = -10089.7038371451 0.0003672035 after 3090 LBFGS steps Proposed step size: 0.0013235304 New energy: -10089.7038377812 LBFGS step = 0.001323530 Function value and RMS = -10089.7038377812 0.0006444418 after 3091 LBFGS steps Proposed step size: 0.0014369726 New energy: -10089.7038382804 LBFGS step = 0.001436973 Function value and RMS = -10089.7038382804 0.0004740852 after 3092 LBFGS steps Proposed step size: 0.0003487109 New energy: -10089.7038385570 LBFGS step = 0.000348711 Function value and RMS = -10089.7038385570 0.0003319140 after 3093 LBFGS steps Proposed step size: 0.0013355456 New energy: -10089.7038392359 LBFGS step = 0.001335546 Function value and RMS = -10089.7038392359 0.0003265193 after 3094 LBFGS steps Proposed step size: 0.0011006824 New energy: -10089.7038396755 LBFGS step = 0.001100682 Function value and RMS = -10089.7038396755 0.0006023220 after 3095 LBFGS steps Proposed step size: 0.0004848010 New energy: -10089.7038401347 LBFGS step = 0.000484801 Function value and RMS = -10089.7038401347 0.0003970765 after 3096 LBFGS steps Proposed step size: 0.0007698056 New energy: -10089.7038407456 LBFGS step = 0.000769806 Function value and RMS = -10089.7038407456 0.0003359040 after 3097 LBFGS steps Proposed step size: 0.0007178618 New energy: -10089.7038411694 LBFGS step = 0.000717862 Function value and RMS = -10089.7038411694 0.0004522027 after 3098 LBFGS steps Proposed step size: 0.0010570212 New energy: -10089.7038416462 LBFGS step = 0.001057021 Function value and RMS = -10089.7038416462 0.0003906153 after 3099 LBFGS steps Proposed step size: 0.0016318716 New energy: -10089.7038422441 LBFGS step = 0.001631872 Function value and RMS = -10089.7038422441 0.0005634724 after 3100 LBFGS steps Proposed step size: 0.0012400912 New energy: -10089.7038427927 LBFGS step = 0.001240091 Function value and RMS = -10089.7038427927 0.0003941276 after 3101 LBFGS steps Proposed step size: 0.0002157970 New energy: -10089.7038431950 LBFGS step = 0.000215797 Function value and RMS = -10089.7038431950 0.0003494080 after 3102 LBFGS steps Proposed step size: 0.0008501856 New energy: -10089.7038439093 LBFGS step = 0.000850186 Function value and RMS = -10089.7038439093 0.0004716864 after 3103 LBFGS steps Proposed step size: 0.0010556803 New energy: -10089.7038443144 LBFGS step = 0.001055680 Function value and RMS = -10089.7038443144 0.0006140181 after 3104 LBFGS steps Proposed step size: 0.0003926916 New energy: -10089.7038447559 LBFGS step = 0.000392692 Function value and RMS = -10089.7038447559 0.0003759389 after 3105 LBFGS steps Proposed step size: 0.0011707004 New energy: -10089.7038452970 LBFGS step = 0.001170700 Function value and RMS = -10089.7038452970 0.0003227331 after 3106 LBFGS steps Proposed step size: 0.0008918201 New energy: -10089.7038457589 LBFGS step = 0.000891820 Function value and RMS = -10089.7038457589 0.0003870276 after 3107 LBFGS steps Proposed step size: 0.0023012544 New energy: -10089.7038463447 LBFGS step = 0.002301254 Function value and RMS = -10089.7038463447 0.0007148666 after 3108 LBFGS steps Proposed step size: 0.0003632141 New energy: -10089.7038469752 LBFGS step = 0.000363214 Function value and RMS = -10089.7038469752 0.0003776635 after 3109 LBFGS steps Proposed step size: 0.0000805740 New energy: -10089.7038473226 LBFGS step = 0.000080574 Function value and RMS = -10089.7038473226 0.0003468442 after 3110 LBFGS steps Proposed step size: 0.0004003364 New energy: -10089.7038479345 LBFGS step = 0.000400336 Function value and RMS = -10089.7038479345 0.0004239216 after 3111 LBFGS steps Proposed step size: 0.0012774533 New energy: -10089.7038481962 LBFGS step = 0.001277453 Function value and RMS = -10089.7038481962 0.0009395978 after 3112 LBFGS steps Proposed step size: 0.0004044580 New energy: -10089.7038488518 LBFGS step = 0.000404458 Function value and RMS = -10089.7038488518 0.0003972345 after 3113 LBFGS steps Proposed step size: 0.0008293473 New energy: -10089.7038492644 LBFGS step = 0.000829347 Function value and RMS = -10089.7038492644 0.0002976088 after 3114 LBFGS steps Proposed step size: 0.0009474476 New energy: -10089.7038496621 LBFGS step = 0.000947448 Function value and RMS = -10089.7038496621 0.0003747587 after 3115 LBFGS steps Proposed step size: 0.0013440244 New energy: -10089.7038504612 LBFGS step = 0.001344024 Function value and RMS = -10089.7038504612 0.0004248598 after 3116 LBFGS steps Proposed step size: 0.0030412361 New energy: -10089.7038491396 LBFGS step = 0.003041236 Function value and RMS = -10089.7038491396 0.0018854549 after 3117 LBFGS steps Proposed step size: 0.0010796119 New energy: -10089.7038513115 LBFGS step = 0.001079612 Function value and RMS = -10089.7038513115 0.0003277025 after 3118 LBFGS steps Proposed step size: 0.0001266587 New energy: -10089.7038515294 LBFGS step = 0.000126659 Function value and RMS = -10089.7038515294 0.0002573929 after 3119 LBFGS steps Proposed step size: 0.0004249561 New energy: -10089.7038520565 LBFGS step = 0.000424956 Function value and RMS = -10089.7038520565 0.0003375043 after 3120 LBFGS steps Proposed step size: 0.0010723242 New energy: -10089.7038526209 LBFGS step = 0.001072324 Function value and RMS = -10089.7038526209 0.0004434640 after 3121 LBFGS steps Proposed step size: 0.0030738275 New energy: -10089.7038529981 LBFGS step = 0.003073828 Function value and RMS = -10089.7038529981 0.0009633180 after 3122 LBFGS steps Proposed step size: 0.0001665162 New energy: -10089.7038538884 LBFGS step = 0.000166516 Function value and RMS = -10089.7038538884 0.0003211125 after 3123 LBFGS steps Proposed step size: 0.0003365638 New energy: -10089.7038541548 LBFGS step = 0.000336564 Function value and RMS = -10089.7038541548 0.0003156268 after 3124 LBFGS steps Proposed step size: 0.0009048073 New energy: -10089.7038546512 LBFGS step = 0.000904807 Function value and RMS = -10089.7038546512 0.0004048547 after 3125 LBFGS steps Proposed step size: 0.0016543484 New energy: -10089.7038551355 LBFGS step = 0.001654348 Function value and RMS = -10089.7038551355 0.0008271329 after 3126 LBFGS steps Proposed step size: 0.0011380020 New energy: -10089.7038559401 LBFGS step = 0.001138002 Function value and RMS = -10089.7038559401 0.0003945046 after 3127 LBFGS steps Proposed step size: 0.0006004124 New energy: -10089.7038562763 LBFGS step = 0.000600412 Function value and RMS = -10089.7038562763 0.0003099492 after 3128 LBFGS steps Proposed step size: 0.0008733927 New energy: -10089.7038568184 LBFGS step = 0.000873393 Function value and RMS = -10089.7038568184 0.0004165330 after 3129 LBFGS steps Proposed step size: 0.0014729653 New energy: -10089.7038574116 LBFGS step = 0.001472965 Function value and RMS = -10089.7038574116 0.0006610168 after 3130 LBFGS steps Proposed step size: 0.0013156604 New energy: -10089.7038580356 LBFGS step = 0.001315660 Function value and RMS = -10089.7038580356 0.0004392981 after 3131 LBFGS steps Proposed step size: 0.0011701651 New energy: -10089.7038587239 LBFGS step = 0.001170165 Function value and RMS = -10089.7038587239 0.0003284088 after 3132 LBFGS steps Proposed step size: 0.0012940508 New energy: -10089.7038591895 LBFGS step = 0.001294051 Function value and RMS = -10089.7038591895 0.0005189345 after 3133 LBFGS steps Proposed step size: 0.0010560539 New energy: -10089.7038597167 LBFGS step = 0.001056054 Function value and RMS = -10089.7038597167 0.0004839554 after 3134 LBFGS steps Proposed step size: 0.0009688209 New energy: -10089.7038603127 LBFGS step = 0.000968821 Function value and RMS = -10089.7038603127 0.0004266335 after 3135 LBFGS steps Proposed step size: 0.0023952074 New energy: -10089.7038608911 LBFGS step = 0.002395207 Function value and RMS = -10089.7038608911 0.0008792615 after 3136 LBFGS steps Proposed step size: 0.0005896316 New energy: -10089.7038616808 LBFGS step = 0.000589632 Function value and RMS = -10089.7038616808 0.0004108008 after 3137 LBFGS steps Proposed step size: 0.0001926366 New energy: -10089.7038620440 LBFGS step = 0.000192637 Function value and RMS = -10089.7038620440 0.0003750334 after 3138 LBFGS steps Proposed step size: 0.0013827816 New energy: -10089.7038628599 LBFGS step = 0.001382782 Function value and RMS = -10089.7038628599 0.0004850041 after 3139 LBFGS steps Proposed step size: 0.0021040620 New energy: -10089.7038630722 LBFGS step = 0.002104062 Function value and RMS = -10089.7038630722 0.0010423106 after 3140 LBFGS steps Proposed step size: 0.0001831809 New energy: -10089.7038637865 LBFGS step = 0.000183181 Function value and RMS = -10089.7038637865 0.0004334446 after 3141 LBFGS steps Proposed step size: 0.0006941448 New energy: -10089.7038641302 LBFGS step = 0.000694145 Function value and RMS = -10089.7038641302 0.0003024197 after 3142 LBFGS steps Proposed step size: 0.0011768351 New energy: -10089.7038647002 LBFGS step = 0.001176835 Function value and RMS = -10089.7038647002 0.0004056390 after 3143 LBFGS steps Proposed step size: 0.0014457604 New energy: -10089.7038654257 LBFGS step = 0.001445760 Function value and RMS = -10089.7038654257 0.0004224851 after 3144 LBFGS steps Proposed step size: 0.0031241665 New energy: -10089.7038650820 LBFGS step = 0.003124167 Function value and RMS = -10089.7038650820 0.0016196466 after 3145 LBFGS steps Proposed step size: 0.0001507455 New energy: -10089.7038666764 LBFGS step = 0.000150746 Function value and RMS = -10089.7038666764 0.0003911644 after 3146 LBFGS steps Proposed step size: 0.0000702324 New energy: -10089.7038669465 LBFGS step = 0.000070232 Function value and RMS = -10089.7038669465 0.0002563760 after 3147 LBFGS steps Proposed step size: 0.0005905886 New energy: -10089.7038673898 LBFGS step = 0.000590589 Function value and RMS = -10089.7038673898 0.0003357915 after 3148 LBFGS steps Proposed step size: 0.0010588497 New energy: -10089.7038679272 LBFGS step = 0.001058850 Function value and RMS = -10089.7038679272 0.0003662384 after 3149 LBFGS steps Proposed step size: 0.0032099120 New energy: -10089.7038674345 LBFGS step = 0.003209912 Function value and RMS = -10089.7038674345 0.0016474339 after 3150 LBFGS steps Proposed step size: 0.0000632656 New energy: -10089.7038692208 LBFGS step = 0.000063266 Function value and RMS = -10089.7038692208 0.0003228998 after 3151 LBFGS steps Proposed step size: 0.0001322540 New energy: -10089.7038693931 LBFGS step = 0.000132254 Function value and RMS = -10089.7038693931 0.0002706068 after 3152 LBFGS steps Proposed step size: 0.0010505502 New energy: -10089.7038700869 LBFGS step = 0.001050550 Function value and RMS = -10089.7038700869 0.0003731379 after 3153 LBFGS steps Proposed step size: 0.0016990668 New energy: -10089.7038704706 LBFGS step = 0.001699067 Function value and RMS = -10089.7038704706 0.0009823102 after 3154 LBFGS steps Proposed step size: 0.0007449816 New energy: -10089.7038712874 LBFGS step = 0.000744982 Function value and RMS = -10089.7038712874 0.0004312453 after 3155 LBFGS steps Proposed step size: 0.0008393917 New energy: -10089.7038718630 LBFGS step = 0.000839392 Function value and RMS = -10089.7038718630 0.0003270498 after 3156 LBFGS steps Proposed step size: 0.0010614421 New energy: -10089.7038723668 LBFGS step = 0.001061442 Function value and RMS = -10089.7038723668 0.0003928769 after 3157 LBFGS steps Proposed step size: 0.0018822282 New energy: -10089.7038731277 LBFGS step = 0.001882228 Function value and RMS = -10089.7038731277 0.0005677333 after 3158 LBFGS steps Proposed step size: 0.0030016759 New energy: -10089.7038736371 LBFGS step = 0.003001676 Function value and RMS = -10089.7038736371 0.0008156683 after 3159 LBFGS steps Proposed step size: 0.0002394698 New energy: -10089.7038744837 LBFGS step = 0.000239470 Function value and RMS = -10089.7038744837 0.0003316735 after 3160 LBFGS steps Proposed step size: 0.0000657942 New energy: -10089.7038748106 LBFGS step = 0.000065794 Function value and RMS = -10089.7038748106 0.0003548906 after 3161 LBFGS steps Proposed step size: 0.0006005586 New energy: -10089.7038754364 LBFGS step = 0.000600559 Function value and RMS = -10089.7038754364 0.0004566082 after 3162 LBFGS steps Proposed step size: 0.0021019822 New energy: -10089.7038759580 LBFGS step = 0.002101982 Function value and RMS = -10089.7038759580 0.0010918969 after 3163 LBFGS steps Proposed step size: 0.0012492413 New energy: -10089.7038769880 LBFGS step = 0.001249241 Function value and RMS = -10089.7038769880 0.0004408533 after 3164 LBFGS steps Proposed step size: 0.0011088463 New energy: -10089.7038775282 LBFGS step = 0.001108846 Function value and RMS = -10089.7038775282 0.0003451383 after 3165 LBFGS steps Proposed step size: 0.0015228266 New energy: -10089.7038780833 LBFGS step = 0.001522827 Function value and RMS = -10089.7038780833 0.0004150055 after 3166 LBFGS steps Proposed step size: 0.0018680821 New energy: -10089.7038787976 LBFGS step = 0.001868082 Function value and RMS = -10089.7038787976 0.0005421299 after 3167 LBFGS steps Proposed step size: 0.0033523979 New energy: -10089.7038794132 LBFGS step = 0.003352398 Function value and RMS = -10089.7038794132 0.0009006357 after 3168 LBFGS steps Proposed step size: 0.0004948038 New energy: -10089.7038801890 LBFGS step = 0.000494804 Function value and RMS = -10089.7038801890 0.0003588224 after 3169 LBFGS steps Proposed step size: 0.0003614507 New energy: -10089.7038806668 LBFGS step = 0.000361451 Function value and RMS = -10089.7038806668 0.0003780828 after 3170 LBFGS steps Proposed step size: 0.0004526579 New energy: -10089.7038812814 LBFGS step = 0.000452658 Function value and RMS = -10089.7038812814 0.0004673885 after 3171 LBFGS steps Proposed step size: 0.0021176762 New energy: -10089.7038820842 LBFGS step = 0.002117676 Function value and RMS = -10089.7038820842 0.0009644521 after 3172 LBFGS steps Proposed step size: 0.0021508569 New energy: -10089.7038831217 LBFGS step = 0.002150857 Function value and RMS = -10089.7038831217 0.0004650621 after 3173 LBFGS steps Proposed step size: 0.0015659972 New energy: -10089.7038836535 LBFGS step = 0.001565997 Function value and RMS = -10089.7038836535 0.0003672679 after 3174 LBFGS steps Proposed step size: 0.0023282690 New energy: -10089.7038844731 LBFGS step = 0.002328269 Function value and RMS = -10089.7038844731 0.0005006749 after 3175 LBFGS steps Proposed step size: 0.0021961941 New energy: -10089.7038850905 LBFGS step = 0.002196194 Function value and RMS = -10089.7038850905 0.0008119834 after 3176 LBFGS steps Proposed step size: 0.0008723366 New energy: -10089.7038860396 LBFGS step = 0.000872337 Function value and RMS = -10089.7038860396 0.0005127659 after 3177 LBFGS steps Proposed step size: 0.0006698615 New energy: -10089.7038869113 LBFGS step = 0.000669861 Function value and RMS = -10089.7038869113 0.0003920171 after 3178 LBFGS steps Proposed step size: 0.0006115114 New energy: -10089.7038874310 LBFGS step = 0.000611511 Function value and RMS = -10089.7038874310 0.0005508019 after 3179 LBFGS steps Proposed step size: 0.0010713109 New energy: -10089.7038880894 LBFGS step = 0.001071311 Function value and RMS = -10089.7038880894 0.0004876319 after 3180 LBFGS steps Proposed step size: 0.0021561770 New energy: -10089.7038890421 LBFGS step = 0.002156177 Function value and RMS = -10089.7038890421 0.0004703184 after 3181 LBFGS steps Proposed step size: 0.0033192554 New energy: -10089.7038893225 LBFGS step = 0.003319255 Function value and RMS = -10089.7038893225 0.0010182989 after 3182 LBFGS steps Proposed step size: 0.0001492034 New energy: -10089.7038901979 LBFGS step = 0.000149203 Function value and RMS = -10089.7038901979 0.0004022619 after 3183 LBFGS steps Proposed step size: 0.0001572270 New energy: -10089.7038905993 LBFGS step = 0.000157227 Function value and RMS = -10089.7038905993 0.0003697579 after 3184 LBFGS steps Proposed step size: 0.0009176596 New energy: -10089.7038914058 LBFGS step = 0.000917660 Function value and RMS = -10089.7038914058 0.0004660725 after 3185 LBFGS steps Proposed step size: 0.0016265949 New energy: -10089.7038922217 LBFGS step = 0.001626595 Function value and RMS = -10089.7038922217 0.0006627376 after 3186 LBFGS steps Proposed step size: 0.0029567176 New energy: -10089.7038931157 LBFGS step = 0.002956718 Function value and RMS = -10089.7038931157 0.0005840324 after 3187 LBFGS steps Proposed step size: 0.0005445206 New energy: -10089.7038936578 LBFGS step = 0.000544521 Function value and RMS = -10089.7038936578 0.0003468109 after 3188 LBFGS steps Proposed step size: 0.0010494610 New energy: -10089.7038944429 LBFGS step = 0.001049461 Function value and RMS = -10089.7038944429 0.0004340142 after 3189 LBFGS steps Proposed step size: 0.0011972769 New energy: -10089.7038949374 LBFGS step = 0.001197277 Function value and RMS = -10089.7038949374 0.0005788871 after 3190 LBFGS steps Proposed step size: 0.0016262289 New energy: -10089.7038957272 LBFGS step = 0.001626229 Function value and RMS = -10089.7038957272 0.0004129333 after 3191 LBFGS steps Proposed step size: 0.0019200088 New energy: -10089.7038963996 LBFGS step = 0.001920009 Function value and RMS = -10089.7038963996 0.0004947092 after 3192 LBFGS steps Proposed step size: 0.0016028433 New energy: -10089.7038970534 LBFGS step = 0.001602843 Function value and RMS = -10089.7038970534 0.0005379190 after 3193 LBFGS steps Proposed step size: 0.0002688775 New energy: -10089.7038974902 LBFGS step = 0.000268877 Function value and RMS = -10089.7038974902 0.0004167102 after 3194 LBFGS steps Proposed step size: 0.0009171667 New energy: -10089.7038983563 LBFGS step = 0.000917167 Function value and RMS = -10089.7038983563 0.0004494104 after 3195 LBFGS steps Proposed step size: 0.0014902706 New energy: -10089.7038989700 LBFGS step = 0.001490271 Function value and RMS = -10089.7038989700 0.0006978830 after 3196 LBFGS steps Proposed step size: 0.0007449071 New energy: -10089.7038994068 LBFGS step = 0.000744907 Function value and RMS = -10089.7038994068 0.0004774838 after 3197 LBFGS steps Proposed step size: 0.0020335136 New energy: -10089.7039003484 LBFGS step = 0.002033514 Function value and RMS = -10089.7039003484 0.0003712634 after 3198 LBFGS steps Proposed step size: 0.0010872929 New energy: -10089.7039008476 LBFGS step = 0.001087293 Function value and RMS = -10089.7039008476 0.0004580224 after 3199 LBFGS steps Proposed step size: 0.0017021137 New energy: -10089.7039015675 LBFGS step = 0.001702114 Function value and RMS = -10089.7039015675 0.0004289011 after 3200 LBFGS steps Proposed step size: 0.0015318462 New energy: -10089.7039022343 LBFGS step = 0.001531846 Function value and RMS = -10089.7039022343 0.0007336261 after 3201 LBFGS steps Proposed step size: 0.0008920388 New energy: -10089.7039029859 LBFGS step = 0.000892039 Function value and RMS = -10089.7039029859 0.0004207179 after 3202 LBFGS steps Proposed step size: 0.0007985230 New energy: -10089.7039036304 LBFGS step = 0.000798523 Function value and RMS = -10089.7039036304 0.0003960003 after 3203 LBFGS steps Proposed step size: 0.0013528686 New energy: -10089.7039044295 LBFGS step = 0.001352869 Function value and RMS = -10089.7039044295 0.0005719417 after 3204 LBFGS steps Proposed step size: 0.0021510960 New energy: -10089.7039052313 LBFGS step = 0.002151096 Function value and RMS = -10089.7039052313 0.0005558141 after 3205 LBFGS steps Proposed step size: 0.0013049745 New energy: -10089.7039059717 LBFGS step = 0.001304975 Function value and RMS = -10089.7039059717 0.0004178315 after 3206 LBFGS steps Proposed step size: 0.0020510421 New energy: -10089.7039068146 LBFGS step = 0.002051042 Function value and RMS = -10089.7039068146 0.0005810285 after 3207 LBFGS steps Proposed step size: 0.0007779590 New energy: -10089.7039073650 LBFGS step = 0.000777959 Function value and RMS = -10089.7039073650 0.0005109736 after 3208 LBFGS steps Proposed step size: 0.0004039229 New energy: -10089.7039079219 LBFGS step = 0.000403923 Function value and RMS = -10089.7039079219 0.0004372101 after 3209 LBFGS steps Proposed step size: 0.0017405732 New energy: -10089.7039087433 LBFGS step = 0.001740573 Function value and RMS = -10089.7039087433 0.0006452969 after 3210 LBFGS steps Proposed step size: 0.0016116483 New energy: -10089.7039092695 LBFGS step = 0.001611648 Function value and RMS = -10089.7039092695 0.0007024012 after 3211 LBFGS steps Proposed step size: 0.0001393400 New energy: -10089.7039095685 LBFGS step = 0.000139340 Function value and RMS = -10089.7039095685 0.0003870166 after 3212 LBFGS steps Proposed step size: 0.0009169465 New energy: -10089.7039102502 LBFGS step = 0.000916947 Function value and RMS = -10089.7039102502 0.0003253217 after 3213 LBFGS steps Proposed step size: 0.0010870432 New energy: -10089.7039107420 LBFGS step = 0.001087043 Function value and RMS = -10089.7039107420 0.0004199532 after 3214 LBFGS steps Proposed step size: 0.0017468085 New energy: -10089.7039116332 LBFGS step = 0.001746809 Function value and RMS = -10089.7039116332 0.0005664096 after 3215 LBFGS steps Proposed step size: 0.0034686093 New energy: -10089.7039115131 LBFGS step = 0.003468609 Function value and RMS = -10089.7039115131 0.0011546362 after 3216 LBFGS steps Proposed step size: 0.0011596432 New energy: -10089.7039126493 LBFGS step = 0.001159643 Function value and RMS = -10089.7039126493 0.0002964189 after 3217 LBFGS steps Proposed step size: 0.0001957070 New energy: -10089.7039128244 LBFGS step = 0.000195707 Function value and RMS = -10089.7039128244 0.0002694499 after 3218 LBFGS steps Proposed step size: 0.0003626115 New energy: -10089.7039133580 LBFGS step = 0.000362611 Function value and RMS = -10089.7039133580 0.0003741304 after 3219 LBFGS steps Proposed step size: 0.0011936112 New energy: -10089.7039137594 LBFGS step = 0.001193611 Function value and RMS = -10089.7039137594 0.0006668295 after 3220 LBFGS steps Proposed step size: 0.0016358527 New energy: -10089.7039144821 LBFGS step = 0.001635853 Function value and RMS = -10089.7039144821 0.0003894254 after 3221 LBFGS steps Proposed step size: 0.0012962536 New energy: -10089.7039149925 LBFGS step = 0.001296254 Function value and RMS = -10089.7039149925 0.0003002934 after 3222 LBFGS steps Proposed step size: 0.0015689420 New energy: -10089.7039154209 LBFGS step = 0.001568942 Function value and RMS = -10089.7039154209 0.0004529819 after 3223 LBFGS steps Proposed step size: 0.0015229716 New energy: -10089.7039158624 LBFGS step = 0.001522972 Function value and RMS = -10089.7039158624 0.0005979854 after 3224 LBFGS steps Proposed step size: 0.0002388069 New energy: -10089.7039163206 LBFGS step = 0.000238807 Function value and RMS = -10089.7039163206 0.0003941904 after 3225 LBFGS steps Proposed step size: 0.0003484083 New energy: -10089.7039170181 LBFGS step = 0.000348408 Function value and RMS = -10089.7039170181 0.0003481201 after 3226 LBFGS steps Proposed step size: 0.0005133337 New energy: -10089.7039173460 LBFGS step = 0.000513334 Function value and RMS = -10089.7039173460 0.0004444016 after 3227 LBFGS steps Proposed step size: 0.0008427136 New energy: -10089.7039177613 LBFGS step = 0.000842714 Function value and RMS = -10089.7039177613 0.0004038275 after 3228 LBFGS steps Proposed step size: 0.0025384493 New energy: -10089.7039182279 LBFGS step = 0.002538449 Function value and RMS = -10089.7039182279 0.0009989634 after 3229 LBFGS steps Proposed step size: 0.0008942671 New energy: -10089.7039190121 LBFGS step = 0.000894267 Function value and RMS = -10089.7039190121 0.0003215371 after 3230 LBFGS steps Proposed step size: 0.0000279427 New energy: -10089.7039193790 LBFGS step = 0.000027943 Function value and RMS = -10089.7039193790 0.0002756434 after 3231 LBFGS steps Proposed step size: 0.0006585961 New energy: -10089.7039198549 LBFGS step = 0.000658596 Function value and RMS = -10089.7039198549 0.0003982210 after 3232 LBFGS steps Proposed step size: 0.0015346221 New energy: -10089.7039200207 LBFGS step = 0.001534622 Function value and RMS = -10089.7039200207 0.0009922790 after 3233 LBFGS steps Proposed step size: 0.0002202358 New energy: -10089.7039205665 LBFGS step = 0.000220236 Function value and RMS = -10089.7039205665 0.0003474696 after 3234 LBFGS steps Proposed step size: 0.0003009771 New energy: -10089.7039208375 LBFGS step = 0.000300977 Function value and RMS = -10089.7039208375 0.0002510262 after 3235 LBFGS steps Proposed step size: 0.0009081769 New energy: -10089.7039212687 LBFGS step = 0.000908177 Function value and RMS = -10089.7039212687 0.0003664699 after 3236 LBFGS steps Proposed step size: 0.0011965801 New energy: -10089.7039218657 LBFGS step = 0.001196580 Function value and RMS = -10089.7039218657 0.0004148534 after 3237 LBFGS steps Proposed step size: 0.0032067551 New energy: -10089.7039212929 LBFGS step = 0.003206755 Function value and RMS = -10089.7039212929 0.0017024920 after 3238 LBFGS steps Proposed step size: 0.0004714660 New energy: -10089.7039229255 LBFGS step = 0.000471466 Function value and RMS = -10089.7039229255 0.0003654797 after 3239 LBFGS steps Proposed step size: 0.0000247874 New energy: -10089.7039232859 LBFGS step = 0.000024787 Function value and RMS = -10089.7039232859 0.0002488038 after 3240 LBFGS steps Proposed step size: 0.0006746976 New energy: -10089.7039237581 LBFGS step = 0.000674698 Function value and RMS = -10089.7039237581 0.0003320425 after 3241 LBFGS steps Proposed step size: 0.0010755896 New energy: -10089.7039243234 LBFGS step = 0.001075590 Function value and RMS = -10089.7039243234 0.0003817762 after 3242 LBFGS steps Proposed step size: 0.0035329207 New energy: -10089.7039237777 LBFGS step = 0.003532921 Function value and RMS = -10089.7039237777 0.0014895301 after 3243 LBFGS steps Proposed step size: 0.0006805710 New energy: -10089.7039252380 LBFGS step = 0.000680571 Function value and RMS = -10089.7039252380 0.0003010666 after 3244 LBFGS steps Proposed step size: 0.0000877385 New energy: -10089.7039255379 LBFGS step = 0.000087739 Function value and RMS = -10089.7039255379 0.0002595128 after 3245 LBFGS steps Proposed step size: 0.0009145609 New energy: -10089.7039260827 LBFGS step = 0.000914561 Function value and RMS = -10089.7039260827 0.0003512581 after 3246 LBFGS steps Proposed step size: 0.0013535464 New energy: -10089.7039265949 LBFGS step = 0.001353546 Function value and RMS = -10089.7039265949 0.0006872317 after 3247 LBFGS steps Proposed step size: 0.0015342100 New energy: -10089.7039273325 LBFGS step = 0.001534210 Function value and RMS = -10089.7039273325 0.0003635842 after 3248 LBFGS steps Proposed step size: 0.0008694790 New energy: -10089.7039276715 LBFGS step = 0.000869479 Function value and RMS = -10089.7039276715 0.0002823347 after 3249 LBFGS steps Proposed step size: 0.0010808514 New energy: -10089.7039281623 LBFGS step = 0.001080851 Function value and RMS = -10089.7039281623 0.0004623354 after 3250 LBFGS steps Proposed step size: 0.0011164866 New energy: -10089.7039285656 LBFGS step = 0.001116487 Function value and RMS = -10089.7039285656 0.0005050597 after 3251 LBFGS steps Proposed step size: 0.0004771390 New energy: -10089.7039290732 LBFGS step = 0.000477139 Function value and RMS = -10089.7039290732 0.0003571372 after 3252 LBFGS steps Proposed step size: 0.0010777643 New energy: -10089.7039296515 LBFGS step = 0.001077764 Function value and RMS = -10089.7039296515 0.0004334960 after 3253 LBFGS steps Proposed step size: 0.0008565521 New energy: -10089.7039299998 LBFGS step = 0.000856552 Function value and RMS = -10089.7039299998 0.0004983194 after 3254 LBFGS steps Proposed step size: 0.0003622930 New energy: -10089.7039302150 LBFGS step = 0.000362293 Function value and RMS = -10089.7039302150 0.0003805850 after 3255 LBFGS steps Proposed step size: 0.0018420743 New energy: -10089.7039310271 LBFGS step = 0.001842074 Function value and RMS = -10089.7039310271 0.0003758700 after 3256 LBFGS steps Proposed step size: 0.0008647523 New energy: -10089.7039312469 LBFGS step = 0.000864752 Function value and RMS = -10089.7039312469 0.0005590338 after 3257 LBFGS steps Proposed step size: 0.0002280050 New energy: -10089.7039315319 LBFGS step = 0.000228005 Function value and RMS = -10089.7039315319 0.0004061989 after 3258 LBFGS steps Proposed step size: 0.0014089381 New energy: -10089.7039324809 LBFGS step = 0.001408938 Function value and RMS = -10089.7039324809 0.0003192373 after 3259 LBFGS steps Proposed step size: 0.0008011511 New energy: -10089.7039327892 LBFGS step = 0.000801151 Function value and RMS = -10089.7039327892 0.0003743367 after 3260 LBFGS steps Proposed step size: 0.0025786626 New energy: -10089.7039334662 LBFGS step = 0.002578663 Function value and RMS = -10089.7039334662 0.0004817390 after 3261 LBFGS steps Proposed step size: 0.0008801623 New energy: -10089.7039340325 LBFGS step = 0.000880162 Function value and RMS = -10089.7039340325 0.0005073396 after 3262 LBFGS steps Proposed step size: 0.0001859658 New energy: -10089.7039344162 LBFGS step = 0.000185966 Function value and RMS = -10089.7039344162 0.0003951666 after 3263 LBFGS steps Proposed step size: 0.0007954461 New energy: -10089.7039351258 LBFGS step = 0.000795446 Function value and RMS = -10089.7039351258 0.0003565938 after 3264 LBFGS steps Proposed step size: 0.0015480531 New energy: -10089.7039355068 LBFGS step = 0.001548053 Function value and RMS = -10089.7039355068 0.0006518203 after 3265 LBFGS steps Proposed step size: 0.0009759493 New energy: -10089.7039360339 LBFGS step = 0.000975949 Function value and RMS = -10089.7039360339 0.0004036952 after 3266 LBFGS steps Proposed step size: 0.0017569478 New energy: -10089.7039366495 LBFGS step = 0.001756948 Function value and RMS = -10089.7039366495 0.0003304998 after 3267 LBFGS steps Proposed step size: 0.0012267017 New energy: -10089.7039370621 LBFGS step = 0.001226702 Function value and RMS = -10089.7039370621 0.0004184786 after 3268 LBFGS steps Proposed step size: 0.0026641532 New energy: -10089.7039378071 LBFGS step = 0.002664153 Function value and RMS = -10089.7039378071 0.0005123694 after 3269 LBFGS steps Proposed step size: 0.0010757138 New energy: -10089.7039383836 LBFGS step = 0.001075714 Function value and RMS = -10089.7039383836 0.0004852720 after 3270 LBFGS steps Proposed step size: 0.0004110888 New energy: -10089.7039389862 LBFGS step = 0.000411089 Function value and RMS = -10089.7039389862 0.0004023846 after 3271 LBFGS steps Proposed step size: 0.0007097665 New energy: -10089.7039395953 LBFGS step = 0.000709767 Function value and RMS = -10089.7039395953 0.0004540756 after 3272 LBFGS steps Proposed step size: 0.0012707437 New energy: -10089.7039402034 LBFGS step = 0.001270744 Function value and RMS = -10089.7039402034 0.0004490539 after 3273 LBFGS steps Proposed step size: 0.0018840029 New energy: -10089.7039407603 LBFGS step = 0.001884003 Function value and RMS = -10089.7039407603 0.0004206081 after 3274 LBFGS steps Proposed step size: 0.0022244718 New energy: -10089.7039413489 LBFGS step = 0.002224472 Function value and RMS = -10089.7039413489 0.0004840886 after 3275 LBFGS steps Proposed step size: 0.0009771053 New energy: -10089.7039419459 LBFGS step = 0.000977105 Function value and RMS = -10089.7039419459 0.0003878466 after 3276 LBFGS steps Proposed step size: 0.0010134554 New energy: -10089.7039425690 LBFGS step = 0.001013455 Function value and RMS = -10089.7039425690 0.0004024612 after 3277 LBFGS steps Proposed step size: 0.0009131601 New energy: -10089.7039430924 LBFGS step = 0.000913160 Function value and RMS = -10089.7039430924 0.0005344890 after 3278 LBFGS steps Proposed step size: 0.0006897146 New energy: -10089.7039436391 LBFGS step = 0.000689715 Function value and RMS = -10089.7039436391 0.0003873360 after 3279 LBFGS steps Proposed step size: 0.0010337530 New energy: -10089.7039441746 LBFGS step = 0.001033753 Function value and RMS = -10089.7039441746 0.0003750743 after 3280 LBFGS steps Proposed step size: 0.0012771276 New energy: -10089.7039446980 LBFGS step = 0.001277128 Function value and RMS = -10089.7039446980 0.0004473609 after 3281 LBFGS steps Proposed step size: 0.0017307085 New energy: -10089.7039452549 LBFGS step = 0.001730708 Function value and RMS = -10089.7039452549 0.0005286228 after 3282 LBFGS steps Proposed step size: 0.0009277217 New energy: -10089.7039457681 LBFGS step = 0.000927722 Function value and RMS = -10089.7039457681 0.0003466880 after 3283 LBFGS steps Proposed step size: 0.0004995521 New energy: -10089.7039461825 LBFGS step = 0.000499552 Function value and RMS = -10089.7039461825 0.0003486018 after 3284 LBFGS steps Proposed step size: 0.0008581499 New energy: -10089.7039467767 LBFGS step = 0.000858150 Function value and RMS = -10089.7039467767 0.0005172694 after 3285 LBFGS steps Proposed step size: 0.0011155779 New energy: -10089.7039472284 LBFGS step = 0.001115578 Function value and RMS = -10089.7039472284 0.0004742927 after 3286 LBFGS steps Proposed step size: 0.0004449287 New energy: -10089.7039476428 LBFGS step = 0.000444929 Function value and RMS = -10089.7039476428 0.0003366456 after 3287 LBFGS steps Proposed step size: 0.0011782774 New energy: -10089.7039482966 LBFGS step = 0.001178277 Function value and RMS = -10089.7039482966 0.0004163447 after 3288 LBFGS steps Proposed step size: 0.0011138202 New energy: -10089.7039486840 LBFGS step = 0.001113820 Function value and RMS = -10089.7039486840 0.0005723562 after 3289 LBFGS steps Proposed step size: 0.0007270681 New energy: -10089.7039491832 LBFGS step = 0.000727068 Function value and RMS = -10089.7039491832 0.0004021489 after 3290 LBFGS steps Proposed step size: 0.0015040274 New energy: -10089.7039498854 LBFGS step = 0.001504027 Function value and RMS = -10089.7039498854 0.0003830135 after 3291 LBFGS steps Proposed step size: 0.0007599542 New energy: -10089.7039502058 LBFGS step = 0.000759954 Function value and RMS = -10089.7039502058 0.0004887525 after 3292 LBFGS steps Proposed step size: 0.0005903169 New energy: -10089.7039506081 LBFGS step = 0.000590317 Function value and RMS = -10089.7039506081 0.0004133751 after 3293 LBFGS steps Proposed step size: 0.0016154031 New energy: -10089.7039513122 LBFGS step = 0.001615403 Function value and RMS = -10089.7039513122 0.0007121589 after 3294 LBFGS steps Proposed step size: 0.0005489943 New energy: -10089.7039518794 LBFGS step = 0.000548994 Function value and RMS = -10089.7039518794 0.0004617128 after 3295 LBFGS steps Proposed step size: 0.0000956340 New energy: -10089.7039521756 LBFGS step = 0.000095634 Function value and RMS = -10089.7039521756 0.0003393806 after 3296 LBFGS steps Proposed step size: 0.0005224671 New energy: -10089.7039527697 LBFGS step = 0.000522467 Function value and RMS = -10089.7039527697 0.0002861808 after 3297 LBFGS steps Proposed step size: 0.0012214953 New energy: -10089.7039530901 LBFGS step = 0.001221495 Function value and RMS = -10089.7039530901 0.0006208812 after 3298 LBFGS steps Proposed step size: 0.0007470184 New energy: -10089.7039536163 LBFGS step = 0.000747018 Function value and RMS = -10089.7039536163 0.0003993718 after 3299 LBFGS steps Proposed step size: 0.0012784964 New energy: -10089.7039541556 LBFGS step = 0.001278496 Function value and RMS = -10089.7039541556 0.0003026802 after 3300 LBFGS steps Proposed step size: 0.0007304918 New energy: -10089.7039544731 LBFGS step = 0.000730492 Function value and RMS = -10089.7039544731 0.0003646958 after 3301 LBFGS steps Proposed step size: 0.0011219829 New energy: -10089.7039550953 LBFGS step = 0.001121983 Function value and RMS = -10089.7039550953 0.0004640281 after 3302 LBFGS steps Proposed step size: 0.0005950299 New energy: -10089.7039556215 LBFGS step = 0.000595030 Function value and RMS = -10089.7039556215 0.0004963525 after 3303 LBFGS steps Proposed step size: 0.0001629402 New energy: -10089.7039560340 LBFGS step = 0.000162940 Function value and RMS = -10089.7039560340 0.0003221527 after 3304 LBFGS steps Proposed step size: 0.0003341374 New energy: -10089.7039564345 LBFGS step = 0.000334137 Function value and RMS = -10089.7039564345 0.0003297299 after 3305 LBFGS steps Proposed step size: 0.0008449218 New energy: -10089.7039568760 LBFGS step = 0.000844922 Function value and RMS = -10089.7039568760 0.0004836932 after 3306 LBFGS steps Proposed step size: 0.0011563239 New energy: -10089.7039573612 LBFGS step = 0.001156324 Function value and RMS = -10089.7039573612 0.0003537436 after 3307 LBFGS steps Proposed step size: 0.0015083672 New energy: -10089.7039578566 LBFGS step = 0.001508367 Function value and RMS = -10089.7039578566 0.0004150101 after 3308 LBFGS steps Proposed step size: 0.0012141822 New energy: -10089.7039583260 LBFGS step = 0.001214182 Function value and RMS = -10089.7039583260 0.0005100271 after 3309 LBFGS steps Proposed step size: 0.0000539152 New energy: -10089.7039587200 LBFGS step = 0.000053915 Function value and RMS = -10089.7039587200 0.0003445972 after 3310 LBFGS steps Proposed step size: 0.0001219438 New energy: -10089.7039593449 LBFGS step = 0.000121944 Function value and RMS = -10089.7039593449 0.0003288309 after 3311 LBFGS steps Proposed step size: 0.0007130798 New energy: -10089.7039597174 LBFGS step = 0.000713080 Function value and RMS = -10089.7039597174 0.0004470425 after 3312 LBFGS steps Proposed step size: 0.0015091164 New energy: -10089.7039604196 LBFGS step = 0.001509116 Function value and RMS = -10089.7039604196 0.0003740823 after 3313 LBFGS steps Proposed step size: 0.0013943486 New energy: -10089.7039608490 LBFGS step = 0.001394349 Function value and RMS = -10089.7039608490 0.0004685673 after 3314 LBFGS steps Proposed step size: 0.0012151878 New energy: -10089.7039613677 LBFGS step = 0.001215188 Function value and RMS = -10089.7039613677 0.0003576666 after 3315 LBFGS steps Proposed step size: 0.0008209788 New energy: -10089.7039619023 LBFGS step = 0.000820979 Function value and RMS = -10089.7039619023 0.0003743377 after 3316 LBFGS steps Proposed step size: 0.0010260479 New energy: -10089.7039622972 LBFGS step = 0.001026048 Function value and RMS = -10089.7039622972 0.0007574325 after 3317 LBFGS steps Proposed step size: 0.0003012411 New energy: -10089.7039628476 LBFGS step = 0.000301241 Function value and RMS = -10089.7039628476 0.0003551555 after 3318 LBFGS steps Proposed step size: 0.0003706557 New energy: -10089.7039632620 LBFGS step = 0.000370656 Function value and RMS = -10089.7039632620 0.0003436687 after 3319 LBFGS steps Proposed step size: 0.0008513537 New energy: -10089.7039637864 LBFGS step = 0.000851354 Function value and RMS = -10089.7039637864 0.0003919763 after 3320 LBFGS steps Proposed step size: 0.0019016209 New energy: -10089.7039644495 LBFGS step = 0.001901621 Function value and RMS = -10089.7039644495 0.0007279108 after 3321 LBFGS steps Proposed step size: 0.0018720263 New energy: -10089.7039651563 LBFGS step = 0.001872026 Function value and RMS = -10089.7039651563 0.0003737091 after 3322 LBFGS steps Proposed step size: 0.0006408297 New energy: -10089.7039655671 LBFGS step = 0.000640830 Function value and RMS = -10089.7039655671 0.0003017928 after 3323 LBFGS steps Proposed step size: 0.0010317415 New energy: -10089.7039661817 LBFGS step = 0.001031742 Function value and RMS = -10089.7039661817 0.0005169828 after 3324 LBFGS steps Proposed step size: 0.0009529379 New energy: -10089.7039666111 LBFGS step = 0.000952938 Function value and RMS = -10089.7039666111 0.0005195498 after 3325 LBFGS steps Proposed step size: 0.0004296582 New energy: -10089.7039670181 LBFGS step = 0.000429658 Function value and RMS = -10089.7039670181 0.0003898190 after 3326 LBFGS steps Proposed step size: 0.0015611168 New energy: -10089.7039677585 LBFGS step = 0.001561117 Function value and RMS = -10089.7039677585 0.0004974666 after 3327 LBFGS steps Proposed step size: 0.0009752474 New energy: -10089.7039682101 LBFGS step = 0.000975247 Function value and RMS = -10089.7039682101 0.0005779368 after 3328 LBFGS steps Proposed step size: 0.0002699462 New energy: -10089.7039684625 LBFGS step = 0.000269946 Function value and RMS = -10089.7039684625 0.0004036856 after 3329 LBFGS steps Proposed step size: 0.0015906702 New energy: -10089.7039692672 LBFGS step = 0.001590670 Function value and RMS = -10089.7039692672 0.0003422890 after 3330 LBFGS steps Proposed step size: 0.0006923927 New energy: -10089.7039695475 LBFGS step = 0.000692393 Function value and RMS = -10089.7039695475 0.0003842057 after 3331 LBFGS steps Proposed step size: 0.0024576623 New energy: -10089.7039702460 LBFGS step = 0.002457662 Function value and RMS = -10089.7039702460 0.0004760392 after 3332 LBFGS steps Proposed step size: 0.0007492257 New energy: -10089.7039707005 LBFGS step = 0.000749226 Function value and RMS = -10089.7039707005 0.0005352808 after 3333 LBFGS steps Proposed step size: 0.0000628116 New energy: -10089.7039710507 LBFGS step = 0.000062812 Function value and RMS = -10089.7039710507 0.0003647569 after 3334 LBFGS steps Proposed step size: 0.0004071514 New energy: -10089.7039715406 LBFGS step = 0.000407151 Function value and RMS = -10089.7039715406 0.0002891012 after 3335 LBFGS steps Proposed step size: 0.0009901886 New energy: -10089.7039718889 LBFGS step = 0.000990189 Function value and RMS = -10089.7039718889 0.0003687533 after 3336 LBFGS steps Proposed step size: 0.0020406791 New energy: -10089.7039724104 LBFGS step = 0.002040679 Function value and RMS = -10089.7039724104 0.0005163589 after 3337 LBFGS steps Proposed step size: 0.0010954034 New energy: -10089.7039728547 LBFGS step = 0.001095403 Function value and RMS = -10089.7039728547 0.0003832928 after 3338 LBFGS steps Proposed step size: 0.0004623575 New energy: -10089.7039731881 LBFGS step = 0.000462358 Function value and RMS = -10089.7039731881 0.0003235357 after 3339 LBFGS steps Proposed step size: 0.0008006691 New energy: -10089.7039737832 LBFGS step = 0.000800669 Function value and RMS = -10089.7039737832 0.0004058632 after 3340 LBFGS steps Proposed step size: 0.0007860472 New energy: -10089.7039740402 LBFGS step = 0.000786047 Function value and RMS = -10089.7039740402 0.0005956621 after 3341 LBFGS steps Proposed step size: 0.0002503752 New energy: -10089.7039744211 LBFGS step = 0.000250375 Function value and RMS = -10089.7039744211 0.0003297495 after 3342 LBFGS steps Proposed step size: 0.0006501398 New energy: -10089.7039747927 LBFGS step = 0.000650140 Function value and RMS = -10089.7039747927 0.0002943344 after 3343 LBFGS steps Proposed step size: 0.0006977727 New energy: -10089.7039751811 LBFGS step = 0.000697773 Function value and RMS = -10089.7039751811 0.0003473296 after 3344 LBFGS steps Proposed step size: 0.0020291976 New energy: -10089.7039754707 LBFGS step = 0.002029198 Function value and RMS = -10089.7039754707 0.0008955906 after 3345 LBFGS steps Proposed step size: 0.0006360291 New energy: -10089.7039760537 LBFGS step = 0.000636029 Function value and RMS = -10089.7039760537 0.0003081295 after 3346 LBFGS steps Proposed step size: 0.0001331683 New energy: -10089.7039763480 LBFGS step = 0.000133168 Function value and RMS = -10089.7039763480 0.0002501835 after 3347 LBFGS steps Proposed step size: 0.0004884806 New energy: -10089.7039766349 LBFGS step = 0.000488481 Function value and RMS = -10089.7039766349 0.0003169105 after 3348 LBFGS steps Proposed step size: 0.0008096845 New energy: -10089.7039770363 LBFGS step = 0.000809685 Function value and RMS = -10089.7039770363 0.0005211992 after 3349 LBFGS steps Proposed step size: 0.0009646479 New energy: -10089.7039774740 LBFGS step = 0.000964648 Function value and RMS = -10089.7039774740 0.0003100805 after 3350 LBFGS steps Proposed step size: 0.0006967106 New energy: -10089.7039778214 LBFGS step = 0.000696711 Function value and RMS = -10089.7039778214 0.0002477646 after 3351 LBFGS steps Proposed step size: 0.0008731689 New energy: -10089.7039781380 LBFGS step = 0.000873169 Function value and RMS = -10089.7039781380 0.0004324226 after 3352 LBFGS steps Proposed step size: 0.0006113104 New energy: -10089.7039784370 LBFGS step = 0.000611310 Function value and RMS = -10089.7039784370 0.0003776043 after 3353 LBFGS steps Proposed step size: 0.0003811192 New energy: -10089.7039787630 LBFGS step = 0.000381119 Function value and RMS = -10089.7039787630 0.0003082281 after 3354 LBFGS steps Proposed step size: 0.0009597775 New energy: -10089.7039792500 LBFGS step = 0.000959777 Function value and RMS = -10089.7039792500 0.0004394990 after 3355 LBFGS steps Proposed step size: 0.0005179042 New energy: -10089.7039794810 LBFGS step = 0.000517904 Function value and RMS = -10089.7039794810 0.0003956039 after 3356 LBFGS steps Proposed step size: 0.0001934804 New energy: -10089.7039797446 LBFGS step = 0.000193480 Function value and RMS = -10089.7039797446 0.0003158474 after 3357 LBFGS steps Proposed step size: 0.0010366323 New energy: -10089.7039801842 LBFGS step = 0.001036632 Function value and RMS = -10089.7039801842 0.0003918586 after 3358 LBFGS steps Proposed step size: 0.0005494923 New energy: -10089.7039803825 LBFGS step = 0.000549492 Function value and RMS = -10089.7039803825 0.0004533274 after 3359 LBFGS steps Proposed step size: 0.0000548000 New energy: -10089.7039805343 LBFGS step = 0.000054800 Function value and RMS = -10089.7039805343 0.0002854787 after 3360 LBFGS steps Proposed step size: 0.0004344920 New energy: -10089.7039809451 LBFGS step = 0.000434492 Function value and RMS = -10089.7039809451 0.0002300634 after 3361 LBFGS steps Proposed step size: 0.0004226984 New energy: -10089.7039810987 LBFGS step = 0.000422698 Function value and RMS = -10089.7039810987 0.0002635836 after 3362 LBFGS steps Proposed step size: 0.0011415666 New energy: -10089.7039814619 LBFGS step = 0.001141567 Function value and RMS = -10089.7039814619 0.0006204864 after 3363 LBFGS steps Proposed step size: 0.0009089137 New energy: -10089.7039818391 LBFGS step = 0.000908914 Function value and RMS = -10089.7039818391 0.0002897952 after 3364 LBFGS steps Proposed step size: 0.0000570263 New energy: -10089.7039820654 LBFGS step = 0.000057026 Function value and RMS = -10089.7039820654 0.0002122497 after 3365 LBFGS steps Proposed step size: 0.0001976584 New energy: -10089.7039823802 LBFGS step = 0.000197658 Function value and RMS = -10089.7039823802 0.0002824192 after 3366 LBFGS steps Proposed step size: 0.0005828080 New energy: -10089.7039825739 LBFGS step = 0.000582808 Function value and RMS = -10089.7039825739 0.0005102624 after 3367 LBFGS steps Proposed step size: 0.0004087880 New energy: -10089.7039829185 LBFGS step = 0.000408788 Function value and RMS = -10089.7039829185 0.0003280552 after 3368 LBFGS steps Proposed step size: 0.0009718547 New energy: -10089.7039833171 LBFGS step = 0.000971855 Function value and RMS = -10089.7039833171 0.0002450984 after 3369 LBFGS steps Proposed step size: 0.0005168007 New energy: -10089.7039834438 LBFGS step = 0.000516801 Function value and RMS = -10089.7039834438 0.0002958283 after 3370 LBFGS steps Proposed step size: 0.0011384304 New energy: -10089.7039839290 LBFGS step = 0.001138430 Function value and RMS = -10089.7039839290 0.0003243047 after 3371 LBFGS steps Proposed step size: 0.0009214360 New energy: -10089.7039841311 LBFGS step = 0.000921436 Function value and RMS = -10089.7039841311 0.0006010609 after 3372 LBFGS steps Proposed step size: 0.0000672100 New energy: -10089.7039845167 LBFGS step = 0.000067210 Function value and RMS = -10089.7039845167 0.0002778207 after 3373 LBFGS steps Proposed step size: 0.0000406419 New energy: -10089.7039847057 LBFGS step = 0.000040642 Function value and RMS = -10089.7039847057 0.0002323836 after 3374 LBFGS steps Proposed step size: 0.0003425777 New energy: -10089.7039849320 LBFGS step = 0.000342578 Function value and RMS = -10089.7039849320 0.0002876330 after 3375 LBFGS steps Proposed step size: 0.0009724028 New energy: -10089.7039852785 LBFGS step = 0.000972403 Function value and RMS = -10089.7039852785 0.0006067270 after 3376 LBFGS steps Proposed step size: 0.0007800032 New energy: -10089.7039856352 LBFGS step = 0.000780003 Function value and RMS = -10089.7039856352 0.0002666078 after 3377 LBFGS steps Proposed step size: 0.0004146289 New energy: -10089.7039857656 LBFGS step = 0.000414629 Function value and RMS = -10089.7039857656 0.0002121650 after 3378 LBFGS steps Proposed step size: 0.0006238024 New energy: -10089.7039861158 LBFGS step = 0.000623802 Function value and RMS = -10089.7039861158 0.0002868826 after 3379 LBFGS steps Proposed step size: 0.0006564784 New energy: -10089.7039863039 LBFGS step = 0.000656478 Function value and RMS = -10089.7039863039 0.0005054936 after 3380 LBFGS steps Proposed step size: 0.0002919961 New energy: -10089.7039865553 LBFGS step = 0.000291996 Function value and RMS = -10089.7039865553 0.0002969244 after 3381 LBFGS steps Proposed step size: 0.0002043009 New energy: -10089.7039868822 LBFGS step = 0.000204301 Function value and RMS = -10089.7039868822 0.0002284437 after 3382 LBFGS steps Proposed step size: 0.0002922561 New energy: -10089.7039871337 LBFGS step = 0.000292256 Function value and RMS = -10089.7039871337 0.0002939202 after 3383 LBFGS steps Proposed step size: 0.0007519637 New energy: -10089.7039873665 LBFGS step = 0.000751964 Function value and RMS = -10089.7039873665 0.0004778703 after 3384 LBFGS steps Proposed step size: 0.0005292975 New energy: -10089.7039876562 LBFGS step = 0.000529298 Function value and RMS = -10089.7039876562 0.0002843034 after 3385 LBFGS steps Proposed step size: 0.0005428300 New energy: -10089.7039879384 LBFGS step = 0.000542830 Function value and RMS = -10089.7039879384 0.0002477904 after 3386 LBFGS steps Proposed step size: 0.0006094046 New energy: -10089.7039882084 LBFGS step = 0.000609405 Function value and RMS = -10089.7039882084 0.0003192963 after 3387 LBFGS steps Proposed step size: 0.0008060867 New energy: -10089.7039884878 LBFGS step = 0.000806087 Function value and RMS = -10089.7039884878 0.0004409678 after 3388 LBFGS steps Proposed step size: 0.0003430846 New energy: -10089.7039887728 LBFGS step = 0.000343085 Function value and RMS = -10089.7039887728 0.0002772866 after 3389 LBFGS steps Proposed step size: 0.0003360494 New energy: -10089.7039890410 LBFGS step = 0.000336049 Function value and RMS = -10089.7039890410 0.0002480684 after 3390 LBFGS steps Proposed step size: 0.0003137243 New energy: -10089.7039893270 LBFGS step = 0.000313724 Function value and RMS = -10089.7039893270 0.0003368740 after 3391 LBFGS steps Proposed step size: 0.0004978308 New energy: -10089.7039895002 LBFGS step = 0.000497831 Function value and RMS = -10089.7039895002 0.0002941092 after 3392 LBFGS steps Proposed step size: 0.0007955101 New energy: -10089.7039898196 LBFGS step = 0.000795510 Function value and RMS = -10089.7039898196 0.0003320882 after 3393 LBFGS steps Proposed step size: 0.0008337308 New energy: -10089.7039900459 LBFGS step = 0.000833731 Function value and RMS = -10089.7039900459 0.0003450540 after 3394 LBFGS steps Proposed step size: 0.0000443201 New energy: -10089.7039902313 LBFGS step = 0.000044320 Function value and RMS = -10089.7039902313 0.0002300992 after 3395 LBFGS steps Proposed step size: 0.0001987964 New energy: -10089.7039904492 LBFGS step = 0.000198796 Function value and RMS = -10089.7039904492 0.0002329981 after 3396 LBFGS steps Proposed step size: 0.0004558597 New energy: -10089.7039906587 LBFGS step = 0.000455860 Function value and RMS = -10089.7039906587 0.0003152465 after 3397 LBFGS steps Proposed step size: 0.0007685752 New energy: -10089.7039909950 LBFGS step = 0.000768575 Function value and RMS = -10089.7039909950 0.0002914411 after 3398 LBFGS steps Proposed step size: 0.0005086326 New energy: -10089.7039911626 LBFGS step = 0.000508633 Function value and RMS = -10089.7039911626 0.0002557950 after 3399 LBFGS steps Proposed step size: 0.0006106913 New energy: -10089.7039914578 LBFGS step = 0.000610691 Function value and RMS = -10089.7039914578 0.0002634003 after 3400 LBFGS steps Proposed step size: 0.0004840603 New energy: -10089.7039916702 LBFGS step = 0.000484060 Function value and RMS = -10089.7039916702 0.0003430220 after 3401 LBFGS steps Proposed step size: 0.0004025277 New energy: -10089.7039919766 LBFGS step = 0.000402528 Function value and RMS = -10089.7039919766 0.0002774169 after 3402 LBFGS steps Proposed step size: 0.0003115562 New energy: -10089.7039921433 LBFGS step = 0.000311556 Function value and RMS = -10089.7039921433 0.0002305027 after 3403 LBFGS steps Proposed step size: 0.0003822223 New energy: -10089.7039923603 LBFGS step = 0.000382222 Function value and RMS = -10089.7039923603 0.0002746442 after 3404 LBFGS steps Proposed step size: 0.0006024744 New energy: -10089.7039925996 LBFGS step = 0.000602474 Function value and RMS = -10089.7039925996 0.0003930763 after 3405 LBFGS steps Proposed step size: 0.0004196725 New energy: -10089.7039929135 LBFGS step = 0.000419673 Function value and RMS = -10089.7039929135 0.0002446118 after 3406 LBFGS steps Proposed step size: 0.0004949917 New energy: -10089.7039930802 LBFGS step = 0.000494992 Function value and RMS = -10089.7039930802 0.0002388347 after 3407 LBFGS steps Proposed step size: 0.0003916424 New energy: -10089.7039932655 LBFGS step = 0.000391642 Function value and RMS = -10089.7039932655 0.0003049405 after 3408 LBFGS steps Proposed step size: 0.0006849251 New energy: -10089.7039935654 LBFGS step = 0.000684925 Function value and RMS = -10089.7039935654 0.0003069802 after 3409 LBFGS steps Proposed step size: 0.0004727277 New energy: -10089.7039938569 LBFGS step = 0.000472728 Function value and RMS = -10089.7039938569 0.0003411149 after 3410 LBFGS steps Proposed step size: 0.0002116767 New energy: -10089.7039940618 LBFGS step = 0.000211677 Function value and RMS = -10089.7039940618 0.0002418885 after 3411 LBFGS steps Proposed step size: 0.0002423596 New energy: -10089.7039942490 LBFGS step = 0.000242360 Function value and RMS = -10089.7039942490 0.0002553291 after 3412 LBFGS steps Proposed step size: 0.0005755435 New energy: -10089.7039944995 LBFGS step = 0.000575543 Function value and RMS = -10089.7039944995 0.0004106189 after 3413 LBFGS steps Proposed step size: 0.0005641435 New energy: -10089.7039948236 LBFGS step = 0.000564144 Function value and RMS = -10089.7039948236 0.0002661367 after 3414 LBFGS steps Proposed step size: 0.0005975648 New energy: -10089.7039951272 LBFGS step = 0.000597565 Function value and RMS = -10089.7039951272 0.0002470626 after 3415 LBFGS steps Proposed step size: 0.0005978344 New energy: -10089.7039952986 LBFGS step = 0.000597834 Function value and RMS = -10089.7039952986 0.0003483835 after 3416 LBFGS steps Proposed step size: 0.0005076728 New energy: -10089.7039955789 LBFGS step = 0.000507673 Function value and RMS = -10089.7039955789 0.0002978969 after 3417 LBFGS steps Proposed step size: 0.0003312023 New energy: -10089.7039958229 LBFGS step = 0.000331202 Function value and RMS = -10089.7039958229 0.0002543552 after 3418 LBFGS steps Proposed step size: 0.0005366393 New energy: -10089.7039960772 LBFGS step = 0.000536639 Function value and RMS = -10089.7039960772 0.0003749809 after 3419 LBFGS steps Proposed step size: 0.0002893564 New energy: -10089.7039963296 LBFGS step = 0.000289356 Function value and RMS = -10089.7039963296 0.0002814291 after 3420 LBFGS steps Proposed step size: 0.0003622232 New energy: -10089.7039964898 LBFGS step = 0.000362223 Function value and RMS = -10089.7039964898 0.0002753905 after 3421 LBFGS steps Proposed step size: 0.0008738499 New energy: -10089.7039968967 LBFGS step = 0.000873850 Function value and RMS = -10089.7039968967 0.0003816866 after 3422 LBFGS steps Proposed step size: 0.0009641154 New energy: -10089.7039970998 LBFGS step = 0.000964115 Function value and RMS = -10089.7039970998 0.0004702643 after 3423 LBFGS steps Proposed step size: 0.0002361969 New energy: -10089.7039974118 LBFGS step = 0.000236197 Function value and RMS = -10089.7039974118 0.0002838764 after 3424 LBFGS steps Proposed step size: 0.0005429450 New energy: -10089.7039977890 LBFGS step = 0.000542945 Function value and RMS = -10089.7039977890 0.0002586723 after 3425 LBFGS steps Proposed step size: 0.0004377282 New energy: -10089.7039979128 LBFGS step = 0.000437728 Function value and RMS = -10089.7039979128 0.0002904586 after 3426 LBFGS steps Proposed step size: 0.0013403453 New energy: -10089.7039982164 LBFGS step = 0.001340345 Function value and RMS = -10089.7039982164 0.0006552978 after 3427 LBFGS steps Proposed step size: 0.0002031026 New energy: -10089.7039986486 LBFGS step = 0.000203103 Function value and RMS = -10089.7039986486 0.0002502919 after 3428 LBFGS steps Proposed step size: 0.0000538645 New energy: -10089.7039987016 LBFGS step = 0.000053865 Function value and RMS = -10089.7039987016 0.0002284362 after 3429 LBFGS steps Proposed step size: 0.0003681728 New energy: -10089.7039989764 LBFGS step = 0.000368173 Function value and RMS = -10089.7039989764 0.0002594588 after 3430 LBFGS steps Proposed step size: 0.0007478846 New energy: -10089.7039992297 LBFGS step = 0.000747885 Function value and RMS = -10089.7039992297 0.0005858591 after 3431 LBFGS steps Proposed step size: 0.0004830873 New energy: -10089.7039995398 LBFGS step = 0.000483087 Function value and RMS = -10089.7039995398 0.0002858272 after 3432 LBFGS steps Proposed step size: 0.0004923360 New energy: -10089.7039997773 LBFGS step = 0.000492336 Function value and RMS = -10089.7039997773 0.0002180441 after 3433 LBFGS steps Proposed step size: 0.0005181499 New energy: -10089.7040001331 LBFGS step = 0.000518150 Function value and RMS = -10089.7040001331 0.0002764420 after 3434 LBFGS steps Proposed step size: 0.0009003748 New energy: -10089.7040002560 LBFGS step = 0.000900375 Function value and RMS = -10089.7040002560 0.0005607726 after 3435 LBFGS steps Proposed step size: 0.0003868860 New energy: -10089.7040005475 LBFGS step = 0.000386886 Function value and RMS = -10089.7040005475 0.0002774288 after 3436 LBFGS steps Proposed step size: 0.0002261118 New energy: -10089.7040007962 LBFGS step = 0.000226112 Function value and RMS = -10089.7040007962 0.0002196868 after 3437 LBFGS steps Proposed step size: 0.0003193898 New energy: -10089.7040010402 LBFGS step = 0.000319390 Function value and RMS = -10089.7040010402 0.0002754942 after 3438 LBFGS steps Proposed step size: 0.0007960287 New energy: -10089.7040013075 LBFGS step = 0.000796029 Function value and RMS = -10089.7040013075 0.0005486327 after 3439 LBFGS steps Proposed step size: 0.0004604962 New energy: -10089.7040015841 LBFGS step = 0.000460496 Function value and RMS = -10089.7040015841 0.0002901473 after 3440 LBFGS steps Proposed step size: 0.0005932420 New energy: -10089.7040019045 LBFGS step = 0.000593242 Function value and RMS = -10089.7040019045 0.0002456952 after 3441 LBFGS steps Proposed step size: 0.0006200721 New energy: -10089.7040021764 LBFGS step = 0.000620072 Function value and RMS = -10089.7040021764 0.0002856860 after 3442 LBFGS steps Proposed step size: 0.0010895336 New energy: -10089.7040024502 LBFGS step = 0.001089534 Function value and RMS = -10089.7040024502 0.0005367240 after 3443 LBFGS steps Proposed step size: 0.0008544010 New energy: -10089.7040028889 LBFGS step = 0.000854401 Function value and RMS = -10089.7040028889 0.0002922400 after 3444 LBFGS steps Proposed step size: 0.0001573182 New energy: -10089.7040031282 LBFGS step = 0.000157318 Function value and RMS = -10089.7040031282 0.0002258661 after 3445 LBFGS steps Proposed step size: 0.0003555426 New energy: -10089.7040034346 LBFGS step = 0.000355543 Function value and RMS = -10089.7040034346 0.0003362841 after 3446 LBFGS steps Proposed step size: 0.0005898402 New energy: -10089.7040036377 LBFGS step = 0.000589840 Function value and RMS = -10089.7040036377 0.0004302245 after 3447 LBFGS steps Proposed step size: 0.0004319908 New energy: -10089.7040039385 LBFGS step = 0.000431991 Function value and RMS = -10089.7040039385 0.0003070313 after 3448 LBFGS steps Proposed step size: 0.0012312723 New energy: -10089.7040042700 LBFGS step = 0.001231272 Function value and RMS = -10089.7040042700 0.0003165942 after 3449 LBFGS steps Proposed step size: 0.0004868286 New energy: -10089.7040044041 LBFGS step = 0.000486829 Function value and RMS = -10089.7040044041 0.0003642990 after 3450 LBFGS steps Proposed step size: 0.0001827887 New energy: -10089.7040045876 LBFGS step = 0.000182789 Function value and RMS = -10089.7040045876 0.0003003590 after 3451 LBFGS steps Proposed step size: 0.0011022957 New energy: -10089.7040050551 LBFGS step = 0.001102296 Function value and RMS = -10089.7040050551 0.0004007108 after 3452 LBFGS steps Proposed step size: 0.0005744671 New energy: -10089.7040052582 LBFGS step = 0.000574467 Function value and RMS = -10089.7040052582 0.0004943409 after 3453 LBFGS steps Proposed step size: 0.0001046876 New energy: -10089.7040054193 LBFGS step = 0.000104688 Function value and RMS = -10089.7040054193 0.0002478577 after 3454 LBFGS steps Proposed step size: 0.0001535661 New energy: -10089.7040055906 LBFGS step = 0.000153566 Function value and RMS = -10089.7040055906 0.0001717916 after 3455 LBFGS steps Proposed step size: 0.0005143928 New energy: -10089.7040058179 LBFGS step = 0.000514393 Function value and RMS = -10089.7040058179 0.0002704660 after 3456 LBFGS steps Proposed step size: 0.0007190048 New energy: -10089.7040060516 LBFGS step = 0.000719005 Function value and RMS = -10089.7040060516 0.0002936333 after 3457 LBFGS steps Proposed step size: 0.0018378184 New energy: -10089.7040058123 LBFGS step = 0.001837818 Function value and RMS = -10089.7040058123 0.0012514224 after 3458 LBFGS steps Proposed step size: 0.0000630123 New energy: -10089.7040066579 LBFGS step = 0.000063012 Function value and RMS = -10089.7040066579 0.0002786787 after 3459 LBFGS steps Proposed step size: 0.0000667278 New energy: -10089.7040068600 LBFGS step = 0.000066728 Function value and RMS = -10089.7040068600 0.0001693612 after 3460 LBFGS steps Proposed step size: 0.0004658820 New energy: -10089.7040070761 LBFGS step = 0.000465882 Function value and RMS = -10089.7040070761 0.0002252553 after 3461 LBFGS steps Proposed step size: 0.0006136735 New energy: -10089.7040073704 LBFGS step = 0.000613673 Function value and RMS = -10089.7040073704 0.0002461104 after 3462 LBFGS steps Proposed step size: 0.0020739594 New energy: -10089.7040065778 LBFGS step = 0.002073959 Function value and RMS = -10089.7040065778 0.0014348088 after 3463 LBFGS steps Proposed step size: 0.0005606409 New energy: -10089.7040078677 LBFGS step = 0.000560641 Function value and RMS = -10089.7040078677 0.0002182836 after 3464 LBFGS steps Proposed step size: 0.0000423816 New energy: -10089.7040079292 LBFGS step = 0.000042382 Function value and RMS = -10089.7040079292 0.0001758967 after 3465 LBFGS steps Proposed step size: 0.0005038041 New energy: -10089.7040082654 LBFGS step = 0.000503804 Function value and RMS = -10089.7040082654 0.0002179826 after 3466 LBFGS steps Proposed step size: 0.0008186894 New energy: -10089.7040084312 LBFGS step = 0.000818689 Function value and RMS = -10089.7040084312 0.0005302278 after 3467 LBFGS steps Proposed step size: 0.0006257966 New energy: -10089.7040087627 LBFGS step = 0.000625797 Function value and RMS = -10089.7040087627 0.0002563351 after 3468 LBFGS steps Proposed step size: 0.0005306987 New energy: -10089.7040090067 LBFGS step = 0.000530699 Function value and RMS = -10089.7040090067 0.0001888628 after 3469 LBFGS steps Proposed step size: 0.0005234967 New energy: -10089.7040091967 LBFGS step = 0.000523497 Function value and RMS = -10089.7040091967 0.0002271838 after 3470 LBFGS steps Proposed step size: 0.0009196386 New energy: -10089.7040093485 LBFGS step = 0.000919639 Function value and RMS = -10089.7040093485 0.0005669235 after 3471 LBFGS steps Proposed step size: 0.0002839388 New energy: -10089.7040096782 LBFGS step = 0.000283939 Function value and RMS = -10089.7040096782 0.0002481540 after 3472 LBFGS steps Proposed step size: 0.0001873681 New energy: -10089.7040099055 LBFGS step = 0.000187368 Function value and RMS = -10089.7040099055 0.0002074480 after 3473 LBFGS steps Proposed step size: 0.0003621227 New energy: -10089.7040100591 LBFGS step = 0.000362123 Function value and RMS = -10089.7040100591 0.0002468599 after 3474 LBFGS steps Proposed step size: 0.0007894882 New energy: -10089.7040102873 LBFGS step = 0.000789488 Function value and RMS = -10089.7040102873 0.0004818216 after 3475 LBFGS steps Proposed step size: 0.0006517236 New energy: -10089.7040105863 LBFGS step = 0.000651724 Function value and RMS = -10089.7040105863 0.0002321063 after 3476 LBFGS steps Proposed step size: 0.0003395076 New energy: -10089.7040107865 LBFGS step = 0.000339508 Function value and RMS = -10089.7040107865 0.0001817711 after 3477 LBFGS steps Proposed step size: 0.0004739561 New energy: -10089.7040109988 LBFGS step = 0.000473956 Function value and RMS = -10089.7040109988 0.0002667405 after 3478 LBFGS steps Proposed step size: 0.0006150285 New energy: -10089.7040111115 LBFGS step = 0.000615029 Function value and RMS = -10089.7040111115 0.0003730452 after 3479 LBFGS steps Proposed step size: 0.0002294934 New energy: -10089.7040113052 LBFGS step = 0.000229493 Function value and RMS = -10089.7040113052 0.0002432383 after 3480 LBFGS steps Proposed step size: 0.0005228591 New energy: -10089.7040115874 LBFGS step = 0.000522859 Function value and RMS = -10089.7040115874 0.0002201391 after 3481 LBFGS steps Proposed step size: 0.0004008048 New energy: -10089.7040117905 LBFGS step = 0.000400805 Function value and RMS = -10089.7040117905 0.0003113892 after 3482 LBFGS steps Proposed step size: 0.0005590302 New energy: -10089.7040120298 LBFGS step = 0.000559030 Function value and RMS = -10089.7040120298 0.0002662096 after 3483 LBFGS steps Proposed step size: 0.0011463397 New energy: -10089.7040123679 LBFGS step = 0.001146340 Function value and RMS = -10089.7040123679 0.0004603099 after 3484 LBFGS steps Proposed step size: 0.0009077227 New energy: -10089.7040125784 LBFGS step = 0.000907723 Function value and RMS = -10089.7040125784 0.0002994705 after 3485 LBFGS steps Proposed step size: 0.0001229494 New energy: -10089.7040128876 LBFGS step = 0.000122949 Function value and RMS = -10089.7040128876 0.0002049234 after 3486 LBFGS steps Proposed step size: 0.0000458786 New energy: -10089.7040130654 LBFGS step = 0.000045879 Function value and RMS = -10089.7040130654 0.0002365674 after 3487 LBFGS steps Proposed step size: 0.0006801210 New energy: -10089.7040132396 LBFGS step = 0.000680121 Function value and RMS = -10089.7040132396 0.0004397580 after 3488 LBFGS steps Proposed step size: 0.0003799561 New energy: -10089.7040134985 LBFGS step = 0.000379956 Function value and RMS = -10089.7040134985 0.0002726489 after 3489 LBFGS steps Proposed step size: 0.0010247777 New energy: -10089.7040138040 LBFGS step = 0.001024778 Function value and RMS = -10089.7040138040 0.0002139694 after 3490 LBFGS steps Proposed step size: 0.0005198368 New energy: -10089.7040139530 LBFGS step = 0.000519837 Function value and RMS = -10089.7040139530 0.0002620418 after 3491 LBFGS steps Proposed step size: 0.0010878840 New energy: -10089.7040142575 LBFGS step = 0.001087884 Function value and RMS = -10089.7040142575 0.0002970211 after 3492 LBFGS steps Proposed step size: 0.0003949811 New energy: -10089.7040144764 LBFGS step = 0.000394981 Function value and RMS = -10089.7040144764 0.0003857393 after 3493 LBFGS steps Proposed step size: 0.0000389776 New energy: -10089.7040146962 LBFGS step = 0.000038978 Function value and RMS = -10089.7040146962 0.0002592533 after 3494 LBFGS steps Proposed step size: 0.0001498628 New energy: -10089.7040150333 LBFGS step = 0.000149863 Function value and RMS = -10089.7040150333 0.0002265545 after 3495 LBFGS steps Proposed step size: 0.0005213501 New energy: -10089.7040151609 LBFGS step = 0.000521350 Function value and RMS = -10089.7040151609 0.0003088852 after 3496 LBFGS steps Proposed step size: 0.0011279868 New energy: -10089.7040155074 LBFGS step = 0.001127987 Function value and RMS = -10089.7040155074 0.0003184309 after 3497 LBFGS steps Proposed step size: 0.0007151118 New energy: -10089.7040157635 LBFGS step = 0.000715112 Function value and RMS = -10089.7040157635 0.0002758900 after 3498 LBFGS steps Proposed step size: 0.0005965697 New energy: -10089.7040160121 LBFGS step = 0.000596570 Function value and RMS = -10089.7040160121 0.0002617049 after 3499 LBFGS steps Proposed step size: 0.0003792696 New energy: -10089.7040162813 LBFGS step = 0.000379270 Function value and RMS = -10089.7040162813 0.0002872422 after 3500 LBFGS steps Proposed step size: 0.0001975409 New energy: -10089.7040164294 LBFGS step = 0.000197541 Function value and RMS = -10089.7040164294 0.0002461464 after 3501 LBFGS steps Proposed step size: 0.0003817941 New energy: -10089.7040166873 LBFGS step = 0.000381794 Function value and RMS = -10089.7040166873 0.0003315749 after 3502 LBFGS steps Proposed step size: 0.0004482393 New energy: -10089.7040169416 LBFGS step = 0.000448239 Function value and RMS = -10089.7040169416 0.0002803942 after 3503 LBFGS steps Proposed step size: 0.0004386407 New energy: -10089.7040170934 LBFGS step = 0.000438641 Function value and RMS = -10089.7040170934 0.0002496070 after 3504 LBFGS steps Proposed step size: 0.0009427551 New energy: -10089.7040174035 LBFGS step = 0.000942755 Function value and RMS = -10089.7040174035 0.0003327688 after 3505 LBFGS steps Proposed step size: 0.0005768691 New energy: -10089.7040176094 LBFGS step = 0.000576869 Function value and RMS = -10089.7040176094 0.0003756758 after 3506 LBFGS steps Proposed step size: 0.0000444876 New energy: -10089.7040177723 LBFGS step = 0.000044488 Function value and RMS = -10089.7040177723 0.0002357561 after 3507 LBFGS steps Proposed step size: 0.0001239865 New energy: -10089.7040180946 LBFGS step = 0.000123986 Function value and RMS = -10089.7040180946 0.0002071098 after 3508 LBFGS steps Proposed step size: 0.0003176832 New energy: -10089.7040181663 LBFGS step = 0.000317683 Function value and RMS = -10089.7040181663 0.0002472028 after 3509 LBFGS steps Proposed step size: 0.0009963834 New energy: -10089.7040184056 LBFGS step = 0.000996383 Function value and RMS = -10089.7040184056 0.0004674127 after 3510 LBFGS steps Proposed step size: 0.0004785333 New energy: -10089.7040186599 LBFGS step = 0.000478533 Function value and RMS = -10089.7040186599 0.0002563825 after 3511 LBFGS steps Proposed step size: 0.0002088781 New energy: -10089.7040187288 LBFGS step = 0.000208878 Function value and RMS = -10089.7040187288 0.0002160979 after 3512 LBFGS steps Proposed step size: 0.0005223077 New energy: -10089.7040190129 LBFGS step = 0.000522308 Function value and RMS = -10089.7040190129 0.0002514912 after 3513 LBFGS steps Proposed step size: 0.0007055138 New energy: -10089.7040192746 LBFGS step = 0.000705514 Function value and RMS = -10089.7040192746 0.0004800006 after 3514 LBFGS steps Proposed step size: 0.0002547373 New energy: -10089.7040195102 LBFGS step = 0.000254737 Function value and RMS = -10089.7040195102 0.0002650208 after 3515 LBFGS steps Proposed step size: 0.0003818805 New energy: -10089.7040197048 LBFGS step = 0.000381880 Function value and RMS = -10089.7040197048 0.0002150921 after 3516 LBFGS steps Proposed step size: 0.0003250228 New energy: -10089.7040198781 LBFGS step = 0.000325023 Function value and RMS = -10089.7040198781 0.0002529142 after 3517 LBFGS steps Proposed step size: 0.0010693486 New energy: -10089.7040201128 LBFGS step = 0.001069349 Function value and RMS = -10089.7040201128 0.0006331208 after 3518 LBFGS steps Proposed step size: 0.0003477419 New energy: -10089.7040204313 LBFGS step = 0.000347742 Function value and RMS = -10089.7040204313 0.0002454750 after 3519 LBFGS steps Proposed step size: 0.0001204057 New energy: -10089.7040206045 LBFGS step = 0.000120406 Function value and RMS = -10089.7040206045 0.0001977108 after 3520 LBFGS steps Proposed step size: 0.0003811265 New energy: -10089.7040208280 LBFGS step = 0.000381126 Function value and RMS = -10089.7040208280 0.0002482771 after 3521 LBFGS steps Proposed step size: 0.0006404512 New energy: -10089.7040210599 LBFGS step = 0.000640451 Function value and RMS = -10089.7040210599 0.0003892517 after 3522 LBFGS steps Proposed step size: 0.0008379540 New energy: -10089.7040212667 LBFGS step = 0.000837954 Function value and RMS = -10089.7040212667 0.0002661386 after 3523 LBFGS steps Proposed step size: 0.0006048764 New energy: -10089.7040215535 LBFGS step = 0.000604876 Function value and RMS = -10089.7040215535 0.0002374928 after 3524 LBFGS steps Proposed step size: 0.0008379719 New energy: -10089.7040218227 LBFGS step = 0.000837972 Function value and RMS = -10089.7040218227 0.0003286726 after 3525 LBFGS steps Proposed step size: 0.0003785136 New energy: -10089.7040220499 LBFGS step = 0.000378514 Function value and RMS = -10089.7040220499 0.0003003620 after 3526 LBFGS steps Proposed step size: 0.0006417373 New energy: -10089.7040223330 LBFGS step = 0.000641737 Function value and RMS = -10089.7040223330 0.0002759660 after 3527 LBFGS steps Proposed step size: 0.0008569557 New energy: -10089.7040225863 LBFGS step = 0.000856956 Function value and RMS = -10089.7040225863 0.0004701979 after 3528 LBFGS steps Proposed step size: 0.0002738934 New energy: -10089.7040227856 LBFGS step = 0.000273893 Function value and RMS = -10089.7040227856 0.0002515531 after 3529 LBFGS steps Proposed step size: 0.0003692618 New energy: -10089.7040230408 LBFGS step = 0.000369262 Function value and RMS = -10089.7040230408 0.0002362960 after 3530 LBFGS steps Proposed step size: 0.0005516842 New energy: -10089.7040231852 LBFGS step = 0.000551684 Function value and RMS = -10089.7040231852 0.0002687941 after 3531 LBFGS steps Proposed step size: 0.0008938595 New energy: -10089.7040234404 LBFGS step = 0.000893859 Function value and RMS = -10089.7040234404 0.0004945303 after 3532 LBFGS steps Proposed step size: 0.0006578889 New energy: -10089.7040237198 LBFGS step = 0.000657889 Function value and RMS = -10089.7040237198 0.0002480797 after 3533 LBFGS steps Proposed step size: 0.0003699318 New energy: -10089.7040239573 LBFGS step = 0.000369932 Function value and RMS = -10089.7040239573 0.0002042996 after 3534 LBFGS steps Proposed step size: 0.0004137481 New energy: -10089.7040242143 LBFGS step = 0.000413748 Function value and RMS = -10089.7040242143 0.0002868485 after 3535 LBFGS steps Proposed step size: 0.0006169828 New energy: -10089.7040243326 LBFGS step = 0.000616983 Function value and RMS = -10089.7040243326 0.0004079877 after 3536 LBFGS steps Proposed step size: 0.0002012900 New energy: -10089.7040245505 LBFGS step = 0.000201290 Function value and RMS = -10089.7040245505 0.0002367492 after 3537 LBFGS steps Proposed step size: 0.0004574717 New energy: -10089.7040247470 LBFGS step = 0.000457472 Function value and RMS = -10089.7040247470 0.0002262563 after 3538 LBFGS steps Proposed step size: 0.0004158831 New energy: -10089.7040249584 LBFGS step = 0.000415883 Function value and RMS = -10089.7040249584 0.0002609396 after 3539 LBFGS steps Proposed step size: 0.0011830657 New energy: -10089.7040251605 LBFGS step = 0.001183066 Function value and RMS = -10089.7040251605 0.0005842604 after 3540 LBFGS steps Proposed step size: 0.0002151987 New energy: -10089.7040254399 LBFGS step = 0.000215199 Function value and RMS = -10089.7040254399 0.0002206306 after 3541 LBFGS steps Proposed step size: 0.0000927626 New energy: -10089.7040256094 LBFGS step = 0.000092763 Function value and RMS = -10089.7040256094 0.0002153034 after 3542 LBFGS steps Proposed step size: 0.0003685091 New energy: -10089.7040258208 LBFGS step = 0.000368509 Function value and RMS = -10089.7040258208 0.0002705103 after 3543 LBFGS steps Proposed step size: 0.0008213913 New energy: -10089.7040261151 LBFGS step = 0.000821391 Function value and RMS = -10089.7040261151 0.0004743117 after 3544 LBFGS steps Proposed step size: 0.0009164423 New energy: -10089.7040264318 LBFGS step = 0.000916442 Function value and RMS = -10089.7040264318 0.0002699857 after 3545 LBFGS steps Proposed step size: 0.0004887683 New energy: -10089.7040266683 LBFGS step = 0.000488768 Function value and RMS = -10089.7040266683 0.0002084483 after 3546 LBFGS steps Proposed step size: 0.0006867711 New energy: -10089.7040269431 LBFGS step = 0.000686771 Function value and RMS = -10089.7040269431 0.0003210060 after 3547 LBFGS steps Proposed step size: 0.0004645331 New energy: -10089.7040272076 LBFGS step = 0.000464533 Function value and RMS = -10089.7040272076 0.0003364316 after 3548 LBFGS steps Proposed step size: 0.0003820590 New energy: -10089.7040273976 LBFGS step = 0.000382059 Function value and RMS = -10089.7040273976 0.0002683083 after 3549 LBFGS steps Proposed step size: 0.0007913513 New energy: -10089.7040276760 LBFGS step = 0.000791351 Function value and RMS = -10089.7040276760 0.0003942804 after 3550 LBFGS steps Proposed step size: 0.0002943321 New energy: -10089.7040277775 LBFGS step = 0.000294332 Function value and RMS = -10089.7040277775 0.0003034287 after 3551 LBFGS steps Proposed step size: 0.0001342119 New energy: -10089.7040279731 LBFGS step = 0.000134212 Function value and RMS = -10089.7040279731 0.0002606602 after 3552 LBFGS steps Proposed step size: 0.0008048227 New energy: -10089.7040283801 LBFGS step = 0.000804823 Function value and RMS = -10089.7040283801 0.0002952538 after 3553 LBFGS steps Proposed step size: 0.0007400550 New energy: -10089.7040285254 LBFGS step = 0.000740055 Function value and RMS = -10089.7040285254 0.0004997841 after 3554 LBFGS steps Proposed step size: 0.0001765765 New energy: -10089.7040288132 LBFGS step = 0.000176576 Function value and RMS = -10089.7040288132 0.0002913489 after 3555 LBFGS steps Proposed step size: 0.0005243466 New energy: -10089.7040290292 LBFGS step = 0.000524347 Function value and RMS = -10089.7040290292 0.0002245304 after 3556 LBFGS steps Proposed step size: 0.0004572390 New energy: -10089.7040293003 LBFGS step = 0.000457239 Function value and RMS = -10089.7040293003 0.0002687198 after 3557 LBFGS steps Proposed step size: 0.0010007708 New energy: -10089.7040296579 LBFGS step = 0.001000771 Function value and RMS = -10089.7040296579 0.0004303645 after 3558 LBFGS steps Proposed step size: 0.0015010997 New energy: -10089.7040299065 LBFGS step = 0.001501100 Function value and RMS = -10089.7040299065 0.0005237390 after 3559 LBFGS steps Proposed step size: 0.0002372938 New energy: -10089.7040301524 LBFGS step = 0.000237294 Function value and RMS = -10089.7040301524 0.0002278731 after 3560 LBFGS steps Proposed step size: 0.0000487110 New energy: -10089.7040304122 LBFGS step = 0.000048711 Function value and RMS = -10089.7040304122 0.0002471060 after 3561 LBFGS steps Proposed step size: 0.0003493341 New energy: -10089.7040307103 LBFGS step = 0.000349334 Function value and RMS = -10089.7040307103 0.0003149201 after 3562 LBFGS steps Proposed step size: 0.0010685802 New energy: -10089.7040308798 LBFGS step = 0.001068580 Function value and RMS = -10089.7040308798 0.0007569291 after 3563 LBFGS steps Proposed step size: 0.0006648191 New energy: -10089.7040314479 LBFGS step = 0.000664819 Function value and RMS = -10089.7040314479 0.0002772654 after 3564 LBFGS steps Proposed step size: 0.0004575937 New energy: -10089.7040316369 LBFGS step = 0.000457594 Function value and RMS = -10089.7040316369 0.0002174655 after 3565 LBFGS steps Proposed step size: 0.0007013720 New energy: -10089.7040318530 LBFGS step = 0.000701372 Function value and RMS = -10089.7040318530 0.0002804623 after 3566 LBFGS steps Proposed step size: 0.0008642476 New energy: -10089.7040321091 LBFGS step = 0.000864248 Function value and RMS = -10089.7040321091 0.0003786759 after 3567 LBFGS steps Proposed step size: 0.0013222107 New energy: -10089.7040324276 LBFGS step = 0.001322211 Function value and RMS = -10089.7040324276 0.0004823592 after 3568 LBFGS steps Proposed step size: 0.0000310270 New energy: -10089.7040327583 LBFGS step = 0.000031027 Function value and RMS = -10089.7040327583 0.0002420487 after 3569 LBFGS steps Proposed step size: 0.0000836678 New energy: -10089.7040330321 LBFGS step = 0.000083668 Function value and RMS = -10089.7040330321 0.0002684590 after 3570 LBFGS steps Proposed step size: 0.0002608691 New energy: -10089.7040333087 LBFGS step = 0.000260869 Function value and RMS = -10089.7040333087 0.0003228803 after 3571 LBFGS steps Proposed step size: 0.0011723469 New energy: -10089.7040335732 LBFGS step = 0.001172347 Function value and RMS = -10089.7040335732 0.0006416404 after 3572 LBFGS steps Proposed step size: 0.0005866108 New energy: -10089.7040338935 LBFGS step = 0.000586611 Function value and RMS = -10089.7040338935 0.0002617751 after 3573 LBFGS steps Proposed step size: 0.0005406510 New energy: -10089.7040340230 LBFGS step = 0.000540651 Function value and RMS = -10089.7040340230 0.0002384923 after 3574 LBFGS steps Proposed step size: 0.0007414962 New energy: -10089.7040343704 LBFGS step = 0.000741496 Function value and RMS = -10089.7040343704 0.0003058857 after 3575 LBFGS steps Proposed step size: 0.0009905207 New energy: -10089.7040346609 LBFGS step = 0.000990521 Function value and RMS = -10089.7040346609 0.0004115722 after 3576 LBFGS steps Proposed step size: 0.0015499603 New energy: -10089.7040349431 LBFGS step = 0.001549960 Function value and RMS = -10089.7040349431 0.0005162420 after 3577 LBFGS steps Proposed step size: 0.0001292082 New energy: -10089.7040353501 LBFGS step = 0.000129208 Function value and RMS = -10089.7040353501 0.0002492093 after 3578 LBFGS steps Proposed step size: 0.0001494359 New energy: -10089.7040355783 LBFGS step = 0.000149436 Function value and RMS = -10089.7040355783 0.0002823335 after 3579 LBFGS steps Proposed step size: 0.0003019275 New energy: -10089.7040358512 LBFGS step = 0.000301927 Function value and RMS = -10089.7040358512 0.0003283260 after 3580 LBFGS steps Proposed step size: 0.0013229107 New energy: -10089.7040360095 LBFGS step = 0.001322911 Function value and RMS = -10089.7040360095 0.0007658777 after 3581 LBFGS steps Proposed step size: 0.0006993333 New energy: -10089.7040365320 LBFGS step = 0.000699333 Function value and RMS = -10089.7040365320 0.0002667446 after 3582 LBFGS steps Proposed step size: 0.0005346544 New energy: -10089.7040366316 LBFGS step = 0.000534654 Function value and RMS = -10089.7040366316 0.0002222563 after 3583 LBFGS steps Proposed step size: 0.0008596892 New energy: -10089.7040369604 LBFGS step = 0.000859689 Function value and RMS = -10089.7040369604 0.0002970136 after 3584 LBFGS steps Proposed step size: 0.0009339181 New energy: -10089.7040372510 LBFGS step = 0.000933918 Function value and RMS = -10089.7040372510 0.0003720170 after 3585 LBFGS steps Proposed step size: 0.0017676555 New energy: -10089.7040375443 LBFGS step = 0.001767655 Function value and RMS = -10089.7040375443 0.0006258980 after 3586 LBFGS steps Proposed step size: 0.0002608385 New energy: -10089.7040379122 LBFGS step = 0.000260839 Function value and RMS = -10089.7040379122 0.0002420148 after 3587 LBFGS steps Proposed step size: 0.0002477047 New energy: -10089.7040381702 LBFGS step = 0.000247705 Function value and RMS = -10089.7040381702 0.0002450843 after 3588 LBFGS steps Proposed step size: 0.0001713600 New energy: -10089.7040383769 LBFGS step = 0.000171360 Function value and RMS = -10089.7040383769 0.0003065350 after 3589 LBFGS steps Proposed step size: 0.0010610512 New energy: -10089.7040385697 LBFGS step = 0.001061051 Function value and RMS = -10089.7040385697 0.0007047896 after 3590 LBFGS steps Proposed step size: 0.0005742714 New energy: -10089.7040390046 LBFGS step = 0.000574271 Function value and RMS = -10089.7040390046 0.0002878419 after 3591 LBFGS steps Proposed step size: 0.0007989840 New energy: -10089.7040391704 LBFGS step = 0.000798984 Function value and RMS = -10089.7040391704 0.0002234176 after 3592 LBFGS steps Proposed step size: 0.0008936375 New energy: -10089.7040394004 LBFGS step = 0.000893638 Function value and RMS = -10089.7040394004 0.0002832289 after 3593 LBFGS steps Proposed step size: 0.0010233351 New energy: -10089.7040396994 LBFGS step = 0.001023335 Function value and RMS = -10089.7040396994 0.0003372922 after 3594 LBFGS steps Proposed step size: 0.0022159933 New energy: -10089.7040396538 LBFGS step = 0.002215993 Function value and RMS = -10089.7040396538 0.0010298766 after 3595 LBFGS steps Proposed step size: 0.0006941820 New energy: -10089.7040403737 LBFGS step = 0.000694182 Function value and RMS = -10089.7040403737 0.0002453212 after 3596 LBFGS steps Proposed step size: 0.0002899443 New energy: -10089.7040404892 LBFGS step = 0.000289944 Function value and RMS = -10089.7040404892 0.0002018306 after 3597 LBFGS steps Proposed step size: 0.0000828022 New energy: -10089.7040407639 LBFGS step = 0.000082802 Function value and RMS = -10089.7040407639 0.0002673875 after 3598 LBFGS steps Proposed step size: 0.0007085254 New energy: -10089.7040410750 LBFGS step = 0.000708525 Function value and RMS = -10089.7040410750 0.0003516053 after 3599 LBFGS steps Proposed step size: 0.0018802919 New energy: -10089.7040413627 LBFGS step = 0.001880292 Function value and RMS = -10089.7040413627 0.0004986341 after 3600 LBFGS steps Proposed step size: 0.0004509868 New energy: -10089.7040416421 LBFGS step = 0.000450987 Function value and RMS = -10089.7040416421 0.0002238003 after 3601 LBFGS steps Proposed step size: 0.0005933408 New energy: -10089.7040418722 LBFGS step = 0.000593341 Function value and RMS = -10089.7040418722 0.0002576607 after 3602 LBFGS steps Proposed step size: 0.0006469958 New energy: -10089.7040421301 LBFGS step = 0.000646996 Function value and RMS = -10089.7040421301 0.0002995774 after 3603 LBFGS steps Proposed step size: 0.0013649525 New energy: -10089.7040421637 LBFGS step = 0.001364952 Function value and RMS = -10089.7040421637 0.0009592019 after 3604 LBFGS steps Proposed step size: 0.0000278341 New energy: -10089.7040427141 LBFGS step = 0.000027834 Function value and RMS = -10089.7040427141 0.0002733368 after 3605 LBFGS steps Proposed step size: 0.0000494759 New energy: -10089.7040428501 LBFGS step = 0.000049476 Function value and RMS = -10089.7040428501 0.0001954923 after 3606 LBFGS steps Proposed step size: 0.0002570548 New energy: -10089.7040431332 LBFGS step = 0.000257055 Function value and RMS = -10089.7040431332 0.0002651809 after 3607 LBFGS steps Proposed step size: 0.0007023008 New energy: -10089.7040433558 LBFGS step = 0.000702301 Function value and RMS = -10089.7040433558 0.0003110390 after 3608 LBFGS steps Proposed step size: 0.0015856262 New energy: -10089.7040432421 LBFGS step = 0.001585626 Function value and RMS = -10089.7040432421 0.0009400634 after 3609 LBFGS steps Proposed step size: 0.0002344104 New energy: -10089.7040438233 LBFGS step = 0.000234410 Function value and RMS = -10089.7040438233 0.0002325159 after 3610 LBFGS steps Proposed step size: 0.0001651964 New energy: -10089.7040439574 LBFGS step = 0.000165196 Function value and RMS = -10089.7040439574 0.0001937490 after 3611 LBFGS steps Proposed step size: 0.0005781907 New energy: -10089.7040442992 LBFGS step = 0.000578191 Function value and RMS = -10089.7040442992 0.0002643658 after 3612 LBFGS steps Proposed step size: 0.0007626985 New energy: -10089.7040446009 LBFGS step = 0.000762698 Function value and RMS = -10089.7040446009 0.0003507625 after 3613 LBFGS steps Proposed step size: 0.0014371054 New energy: -10089.7040449344 LBFGS step = 0.001437105 Function value and RMS = -10089.7040449344 0.0005445945 after 3614 LBFGS steps Proposed step size: 0.0000461637 New energy: -10089.7040451812 LBFGS step = 0.000046164 Function value and RMS = -10089.7040451812 0.0002233605 after 3615 LBFGS steps Proposed step size: 0.0000806772 New energy: -10089.7040454149 LBFGS step = 0.000080677 Function value and RMS = -10089.7040454149 0.0002545284 after 3616 LBFGS steps Proposed step size: 0.0004149957 New energy: -10089.7040456263 LBFGS step = 0.000414996 Function value and RMS = -10089.7040456263 0.0003122888 after 3617 LBFGS steps Proposed step size: 0.0012535192 New energy: -10089.7040459113 LBFGS step = 0.001253519 Function value and RMS = -10089.7040459113 0.0006834979 after 3618 LBFGS steps Proposed step size: 0.0007981670 New energy: -10089.7040463453 LBFGS step = 0.000798167 Function value and RMS = -10089.7040463453 0.0002711190 after 3619 LBFGS steps Proposed step size: 0.0004773091 New energy: -10089.7040464645 LBFGS step = 0.000477309 Function value and RMS = -10089.7040464645 0.0002046558 after 3620 LBFGS steps Proposed step size: 0.0006589315 New energy: -10089.7040465390 LBFGS step = 0.000658932 Function value and RMS = -10089.7040465390 0.0002696071 after 3621 LBFGS steps Proposed step size: 0.0008457331 New energy: -10089.7040469125 LBFGS step = 0.000845733 Function value and RMS = -10089.7040469125 0.0004243214 after 3622 LBFGS steps Proposed step size: 0.0007349045 New energy: -10089.7040470904 LBFGS step = 0.000734904 Function value and RMS = -10089.7040470904 0.0002697985 after 3623 LBFGS steps Proposed step size: 0.0004423360 New energy: -10089.7040473847 LBFGS step = 0.000442336 Function value and RMS = -10089.7040473847 0.0002162330 after 3624 LBFGS steps Proposed step size: 0.0006913969 New energy: -10089.7040476277 LBFGS step = 0.000691397 Function value and RMS = -10089.7040476277 0.0004367542 after 3625 LBFGS steps Proposed step size: 0.0003737329 New energy: -10089.7040478904 LBFGS step = 0.000373733 Function value and RMS = -10089.7040478904 0.0003041856 after 3626 LBFGS steps Proposed step size: 0.0004852003 New energy: -10089.7040481316 LBFGS step = 0.000485200 Function value and RMS = -10089.7040481316 0.0002559503 after 3627 LBFGS steps Proposed step size: 0.0010509848 New energy: -10089.7040483626 LBFGS step = 0.001050985 Function value and RMS = -10089.7040483626 0.0002990693 after 3628 LBFGS steps Proposed step size: 0.0010881707 New energy: -10089.7040485488 LBFGS step = 0.001088171 Function value and RMS = -10089.7040485488 0.0005208264 after 3629 LBFGS steps Proposed step size: 0.0000954070 New energy: -10089.7040487565 LBFGS step = 0.000095407 Function value and RMS = -10089.7040487565 0.0002692857 after 3630 LBFGS steps Proposed step size: 0.0002535971 New energy: -10089.7040489549 LBFGS step = 0.000253597 Function value and RMS = -10089.7040489549 0.0002176717 after 3631 LBFGS steps Proposed step size: 0.0003739829 New energy: -10089.7040492594 LBFGS step = 0.000373983 Function value and RMS = -10089.7040492594 0.0002663609 after 3632 LBFGS steps Proposed step size: 0.0007324782 New energy: -10089.7040495798 LBFGS step = 0.000732478 Function value and RMS = -10089.7040495798 0.0003015303 after 3633 LBFGS steps Proposed step size: 0.0018365216 New energy: -10089.7040491337 LBFGS step = 0.001836522 Function value and RMS = -10089.7040491337 0.0011175040 after 3634 LBFGS steps Proposed step size: 0.0004994310 New energy: -10089.7040499803 LBFGS step = 0.000499431 Function value and RMS = -10089.7040499803 0.0002157963 after 3635 LBFGS steps Proposed step size: 0.0000292159 New energy: -10089.7040500678 LBFGS step = 0.000029216 Function value and RMS = -10089.7040500678 0.0001745020 after 3636 LBFGS steps Proposed step size: 0.0004225724 New energy: -10089.7040502615 LBFGS step = 0.000422572 Function value and RMS = -10089.7040502615 0.0002337304 after 3637 LBFGS steps Proposed step size: 0.0006378841 New energy: -10089.7040507384 LBFGS step = 0.000637884 Function value and RMS = -10089.7040507384 0.0003645006 after 3638 LBFGS steps Proposed step size: 0.0011443950 New energy: -10089.7040510178 LBFGS step = 0.001144395 Function value and RMS = -10089.7040510178 0.0003095128 after 3639 LBFGS steps Proposed step size: 0.0002676156 New energy: -10089.7040513242 LBFGS step = 0.000267616 Function value and RMS = -10089.7040513242 0.0002013444 after 3640 LBFGS steps Proposed step size: 0.0003962384 New energy: -10089.7040514424 LBFGS step = 0.000396238 Function value and RMS = -10089.7040514424 0.0002645776 after 3641 LBFGS steps Proposed step size: 0.0004489233 New energy: -10089.7040516203 LBFGS step = 0.000448923 Function value and RMS = -10089.7040516203 0.0003720746 after 3642 LBFGS steps Proposed step size: 0.0005492258 New energy: -10089.7040520292 LBFGS step = 0.000549226 Function value and RMS = -10089.7040520292 0.0002793305 after 3643 LBFGS steps Proposed step size: 0.0009853160 New energy: -10089.7040522760 LBFGS step = 0.000985316 Function value and RMS = -10089.7040522760 0.0003639948 after 3644 LBFGS steps Proposed step size: 0.0008434927 New energy: -10089.7040524837 LBFGS step = 0.000843493 Function value and RMS = -10089.7040524837 0.0003694327 after 3645 LBFGS steps Proposed step size: 0.0000182453 New energy: -10089.7040526457 LBFGS step = 0.000018245 Function value and RMS = -10089.7040526457 0.0002453657 after 3646 LBFGS steps Proposed step size: 0.0003005957 New energy: -10089.7040529829 LBFGS step = 0.000300596 Function value and RMS = -10089.7040529829 0.0002132615 after 3647 LBFGS steps Proposed step size: 0.0005376778 New energy: -10089.7040531971 LBFGS step = 0.000537678 Function value and RMS = -10089.7040531971 0.0002874008 after 3648 LBFGS steps Proposed step size: 0.0011479579 New energy: -10089.7040534550 LBFGS step = 0.001147958 Function value and RMS = -10089.7040534550 0.0003162321 after 3649 LBFGS steps Proposed step size: 0.0008102583 New energy: -10089.7040536767 LBFGS step = 0.000810258 Function value and RMS = -10089.7040536767 0.0003157151 after 3650 LBFGS steps Proposed step size: 0.0006311077 New energy: -10089.7040539952 LBFGS step = 0.000631108 Function value and RMS = -10089.7040539952 0.0002494652 after 3651 LBFGS steps Proposed step size: 0.0003113498 New energy: -10089.7040541144 LBFGS step = 0.000311350 Function value and RMS = -10089.7040541144 0.0002558938 after 3652 LBFGS steps Proposed step size: 0.0003200687 New energy: -10089.7040543966 LBFGS step = 0.000320069 Function value and RMS = -10089.7040543966 0.0002932137 after 3653 LBFGS steps Proposed step size: 0.0005436951 New energy: -10089.7040546378 LBFGS step = 0.000543695 Function value and RMS = -10089.7040546378 0.0002778334 after 3654 LBFGS steps Proposed step size: 0.0006186296 New energy: -10089.7040549191 LBFGS step = 0.000618630 Function value and RMS = -10089.7040549191 0.0002576977 after 3655 LBFGS steps Proposed step size: 0.0010449208 New energy: -10089.7040552497 LBFGS step = 0.001044921 Function value and RMS = -10089.7040552497 0.0003831809 after 3656 LBFGS steps Proposed step size: 0.0006319964 New energy: -10089.7040554341 LBFGS step = 0.000631996 Function value and RMS = -10089.7040554341 0.0002728532 after 3657 LBFGS steps Proposed step size: 0.0003891414 New energy: -10089.7040557470 LBFGS step = 0.000389141 Function value and RMS = -10089.7040557470 0.0002544710 after 3658 LBFGS steps Proposed step size: 0.0007714063 New energy: -10089.7040559249 LBFGS step = 0.000771406 Function value and RMS = -10089.7040559249 0.0004369365 after 3659 LBFGS steps Proposed step size: 0.0006286537 New energy: -10089.7040563095 LBFGS step = 0.000628654 Function value and RMS = -10089.7040563095 0.0003121078 after 3660 LBFGS steps Proposed step size: 0.0002321765 New energy: -10089.7040564362 LBFGS step = 0.000232176 Function value and RMS = -10089.7040564362 0.0002463650 after 3661 LBFGS steps Proposed step size: 0.0008422928 New energy: -10089.7040567463 LBFGS step = 0.000842293 Function value and RMS = -10089.7040567463 0.0003330421 after 3662 LBFGS steps Proposed step size: 0.0007365967 New energy: -10089.7040569661 LBFGS step = 0.000736597 Function value and RMS = -10089.7040569661 0.0004153413 after 3663 LBFGS steps Proposed step size: 0.0002290092 New energy: -10089.7040570490 LBFGS step = 0.000229009 Function value and RMS = -10089.7040570490 0.0002873847 after 3664 LBFGS steps Proposed step size: 0.0009500891 New energy: -10089.7040576329 LBFGS step = 0.000950089 Function value and RMS = -10089.7040576329 0.0002543224 after 3665 LBFGS steps Proposed step size: 0.0004650663 New energy: -10089.7040577652 LBFGS step = 0.000465066 Function value and RMS = -10089.7040577652 0.0003050322 after 3666 LBFGS steps Proposed step size: 0.0009333329 New energy: -10089.7040581545 LBFGS step = 0.000933333 Function value and RMS = -10089.7040581545 0.0002558605 after 3667 LBFGS steps Proposed step size: 0.0007917980 New energy: -10089.7040584320 LBFGS step = 0.000791798 Function value and RMS = -10089.7040584320 0.0005351311 after 3668 LBFGS steps Proposed step size: 0.0004843603 New energy: -10089.7040586686 LBFGS step = 0.000484360 Function value and RMS = -10089.7040586686 0.0002668356 after 3669 LBFGS steps Proposed step size: 0.0003757204 New energy: -10089.7040589657 LBFGS step = 0.000375720 Function value and RMS = -10089.7040589657 0.0002208051 after 3670 LBFGS steps Proposed step size: 0.0005061781 New energy: -10089.7040592190 LBFGS step = 0.000506178 Function value and RMS = -10089.7040592190 0.0002786323 after 3671 LBFGS steps Proposed step size: 0.0012385436 New energy: -10089.7040593969 LBFGS step = 0.001238544 Function value and RMS = -10089.7040593969 0.0005393033 after 3672 LBFGS steps Proposed step size: 0.0003369635 New energy: -10089.7040597759 LBFGS step = 0.000336963 Function value and RMS = -10089.7040597759 0.0002419473 after 3673 LBFGS steps Proposed step size: 0.0003455780 New energy: -10089.7040599529 LBFGS step = 0.000345578 Function value and RMS = -10089.7040599529 0.0002346603 after 3674 LBFGS steps Proposed step size: 0.0004511969 New energy: -10089.7040601633 LBFGS step = 0.000451197 Function value and RMS = -10089.7040601633 0.0002837904 after 3675 LBFGS steps Proposed step size: 0.0010189445 New energy: -10089.7040604856 LBFGS step = 0.001018945 Function value and RMS = -10089.7040604856 0.0006543713 after 3676 LBFGS steps Proposed step size: 0.0004534965 New energy: -10089.7040607324 LBFGS step = 0.000453497 Function value and RMS = -10089.7040607324 0.0002801019 after 3677 LBFGS steps Proposed step size: 0.0002922577 New energy: -10089.7040609969 LBFGS step = 0.000292258 Function value and RMS = -10089.7040609969 0.0002148077 after 3678 LBFGS steps Proposed step size: 0.0004510767 New energy: -10089.7040612046 LBFGS step = 0.000451077 Function value and RMS = -10089.7040612046 0.0002637728 after 3679 LBFGS steps Proposed step size: 0.0007606823 New energy: -10089.7040615529 LBFGS step = 0.000760682 Function value and RMS = -10089.7040615529 0.0003770438 after 3680 LBFGS steps Proposed step size: 0.0013470944 New energy: -10089.7040618677 LBFGS step = 0.001347094 Function value and RMS = -10089.7040618677 0.0003784787 after 3681 LBFGS steps Proposed step size: 0.0002216436 New energy: -10089.7040621433 LBFGS step = 0.000221644 Function value and RMS = -10089.7040621433 0.0002148647 after 3682 LBFGS steps Proposed step size: 0.0002848819 New energy: -10089.7040623520 LBFGS step = 0.000284882 Function value and RMS = -10089.7040623520 0.0002392372 after 3683 LBFGS steps Proposed step size: 0.0003880383 New energy: -10089.7040625140 LBFGS step = 0.000388038 Function value and RMS = -10089.7040625140 0.0003153801 after 3684 LBFGS steps Proposed step size: 0.0008005590 New energy: -10089.7040627841 LBFGS step = 0.000800559 Function value and RMS = -10089.7040627841 0.0002427228 after 3685 LBFGS steps Proposed step size: 0.0007847744 New energy: -10089.7040630095 LBFGS step = 0.000784774 Function value and RMS = -10089.7040630095 0.0003113793 after 3686 LBFGS steps Proposed step size: 0.0008318606 New energy: -10089.7040633168 LBFGS step = 0.000831861 Function value and RMS = -10089.7040633168 0.0002647253 after 3687 LBFGS steps Proposed step size: 0.0003398432 New energy: -10089.7040634509 LBFGS step = 0.000339843 Function value and RMS = -10089.7040634509 0.0002490361 after 3688 LBFGS steps Proposed step size: 0.0007686400 New energy: -10089.7040637899 LBFGS step = 0.000768640 Function value and RMS = -10089.7040637899 0.0003555114 after 3689 LBFGS steps Proposed step size: 0.0005863916 New energy: -10089.7040640488 LBFGS step = 0.000586392 Function value and RMS = -10089.7040640488 0.0003243965 after 3690 LBFGS steps Proposed step size: 0.0001536424 New energy: -10089.7040641932 LBFGS step = 0.000153642 Function value and RMS = -10089.7040641932 0.0002358329 after 3691 LBFGS steps Proposed step size: 0.0006383858 New energy: -10089.7040644288 LBFGS step = 0.000638386 Function value and RMS = -10089.7040644288 0.0002389601 after 3692 LBFGS steps Proposed step size: 0.0006798219 New energy: -10089.7040646356 LBFGS step = 0.000679822 Function value and RMS = -10089.7040646356 0.0003558634 after 3693 LBFGS steps Proposed step size: 0.0004576308 New energy: -10089.7040648786 LBFGS step = 0.000457631 Function value and RMS = -10089.7040648786 0.0002705349 after 3694 LBFGS steps Proposed step size: 0.0009013667 New energy: -10089.7040651049 LBFGS step = 0.000901367 Function value and RMS = -10089.7040651049 0.0003481832 after 3695 LBFGS steps Proposed step size: 0.0005187347 New energy: -10089.7040652735 LBFGS step = 0.000518735 Function value and RMS = -10089.7040652735 0.0003111289 after 3696 LBFGS steps Proposed step size: 0.0001597282 New energy: -10089.7040654952 LBFGS step = 0.000159728 Function value and RMS = -10089.7040654952 0.0002651671 after 3697 LBFGS steps Proposed step size: 0.0010590552 New energy: -10089.7040659571 LBFGS step = 0.001059055 Function value and RMS = -10089.7040659571 0.0004934638 after 3698 LBFGS steps Proposed step size: 0.0007830606 New energy: -10089.7040661452 LBFGS step = 0.000783061 Function value and RMS = -10089.7040661452 0.0004536092 after 3699 LBFGS steps Proposed step size: 0.0000222519 New energy: -10089.7040663511 LBFGS step = 0.000022252 Function value and RMS = -10089.7040663511 0.0002511462 after 3700 LBFGS steps Proposed step size: 0.0004516315 New energy: -10089.7040665699 LBFGS step = 0.000451631 Function value and RMS = -10089.7040665699 0.0001836350 after 3701 LBFGS steps Proposed step size: 0.0006791679 New energy: -10089.7040668000 LBFGS step = 0.000679168 Function value and RMS = -10089.7040668000 0.0002530307 after 3702 LBFGS steps Proposed step size: 0.0011186845 New energy: -10089.7040670887 LBFGS step = 0.001118685 Function value and RMS = -10089.7040670887 0.0005490979 after 3703 LBFGS steps Proposed step size: 0.0009209860 New energy: -10089.7040674128 LBFGS step = 0.000920986 Function value and RMS = -10089.7040674128 0.0002487610 after 3704 LBFGS steps Proposed step size: 0.0003494183 New energy: -10089.7040675823 LBFGS step = 0.000349418 Function value and RMS = -10089.7040675823 0.0002027870 after 3705 LBFGS steps Proposed step size: 0.0004711698 New energy: -10089.7040678626 LBFGS step = 0.000471170 Function value and RMS = -10089.7040678626 0.0002932856 after 3706 LBFGS steps Proposed step size: 0.0008924612 New energy: -10089.7040680367 LBFGS step = 0.000892461 Function value and RMS = -10089.7040680367 0.0005711619 after 3707 LBFGS steps Proposed step size: 0.0001793385 New energy: -10089.7040683934 LBFGS step = 0.000179338 Function value and RMS = -10089.7040683934 0.0002745516 after 3708 LBFGS steps Proposed step size: 0.0004668534 New energy: -10089.7040686794 LBFGS step = 0.000466853 Function value and RMS = -10089.7040686794 0.0002338697 after 3709 LBFGS steps Proposed step size: 0.0006055076 New energy: -10089.7040689150 LBFGS step = 0.000605508 Function value and RMS = -10089.7040689150 0.0002706034 after 3710 LBFGS steps Proposed step size: 0.0011405439 New energy: -10089.7040692009 LBFGS step = 0.001140544 Function value and RMS = -10089.7040692009 0.0003735203 after 3711 LBFGS steps Proposed step size: 0.0020346533 New energy: -10089.7040692102 LBFGS step = 0.002034653 Function value and RMS = -10089.7040692102 0.0007102265 after 3712 LBFGS steps Proposed step size: 0.0004883288 New energy: -10089.7040696600 LBFGS step = 0.000488329 Function value and RMS = -10089.7040696600 0.0002144291 after 3713 LBFGS steps Proposed step size: 0.0000790988 New energy: -10089.7040697495 LBFGS step = 0.000079099 Function value and RMS = -10089.7040697495 0.0002057251 after 3714 LBFGS steps Proposed step size: 0.0003187733 New energy: -10089.7040699916 LBFGS step = 0.000318773 Function value and RMS = -10089.7040699916 0.0002817205 after 3715 LBFGS steps Proposed step size: 0.0009656225 New energy: -10089.7040703371 LBFGS step = 0.000965622 Function value and RMS = -10089.7040703371 0.0005405465 after 3716 LBFGS steps Proposed step size: 0.0011457034 New energy: -10089.7040706100 LBFGS step = 0.001145703 Function value and RMS = -10089.7040706100 0.0003035100 after 3717 LBFGS steps Proposed step size: 0.0007475555 New energy: -10089.7040709145 LBFGS step = 0.000747555 Function value and RMS = -10089.7040709145 0.0002310993 after 3718 LBFGS steps Proposed step size: 0.0011231729 New energy: -10089.7040712591 LBFGS step = 0.001123173 Function value and RMS = -10089.7040712591 0.0003401839 after 3719 LBFGS steps Proposed step size: 0.0010283395 New energy: -10089.7040715534 LBFGS step = 0.001028339 Function value and RMS = -10089.7040715534 0.0004750453 after 3720 LBFGS steps Proposed step size: 0.0004685173 New energy: -10089.7040717863 LBFGS step = 0.000468517 Function value and RMS = -10089.7040717863 0.0003361287 after 3721 LBFGS steps Proposed step size: 0.0007794362 New energy: -10089.7040722901 LBFGS step = 0.000779436 Function value and RMS = -10089.7040722901 0.0002991128 after 3722 LBFGS steps Proposed step size: 0.0006137405 New energy: -10089.7040725406 LBFGS step = 0.000613740 Function value and RMS = -10089.7040725406 0.0004684861 after 3723 LBFGS steps Proposed step size: 0.0003830788 New energy: -10089.7040728349 LBFGS step = 0.000383079 Function value and RMS = -10089.7040728349 0.0003593509 after 3724 LBFGS steps Proposed step size: 0.0015200948 New energy: -10089.7040733621 LBFGS step = 0.001520095 Function value and RMS = -10089.7040733621 0.0002798699 after 3725 LBFGS steps Proposed step size: 0.0010008701 New energy: -10089.7040736787 LBFGS step = 0.001000870 Function value and RMS = -10089.7040736787 0.0004626757 after 3726 LBFGS steps Proposed step size: 0.0007074015 New energy: -10089.7040738724 LBFGS step = 0.000707402 Function value and RMS = -10089.7040738724 0.0003161035 after 3727 LBFGS steps Proposed step size: 0.0011180351 New energy: -10089.7040742841 LBFGS step = 0.001118035 Function value and RMS = -10089.7040742841 0.0002695480 after 3728 LBFGS steps Proposed step size: 0.0007527780 New energy: -10089.7040747283 LBFGS step = 0.000752778 Function value and RMS = -10089.7040747283 0.0003744109 after 3729 LBFGS steps Proposed step size: 0.0008306526 New energy: -10089.7040751018 LBFGS step = 0.000830653 Function value and RMS = -10089.7040751018 0.0003118779 after 3730 LBFGS steps Proposed step size: 0.0007121698 New energy: -10089.7040754808 LBFGS step = 0.000712170 Function value and RMS = -10089.7040754808 0.0003020390 after 3731 LBFGS steps Proposed step size: 0.0012242716 New energy: -10089.7040757826 LBFGS step = 0.001224272 Function value and RMS = -10089.7040757826 0.0004826199 after 3732 LBFGS steps Proposed step size: 0.0002914638 New energy: -10089.7040760824 LBFGS step = 0.000291464 Function value and RMS = -10089.7040760824 0.0002714320 after 3733 LBFGS steps Proposed step size: 0.0003857147 New energy: -10089.7040762957 LBFGS step = 0.000385715 Function value and RMS = -10089.7040762957 0.0002543234 after 3734 LBFGS steps Proposed step size: 0.0008322115 New energy: -10089.7040766086 LBFGS step = 0.000832212 Function value and RMS = -10089.7040766086 0.0003110352 after 3735 LBFGS steps Proposed step size: 0.0013678038 New energy: -10089.7040768582 LBFGS step = 0.001367804 Function value and RMS = -10089.7040768582 0.0006012120 after 3736 LBFGS steps Proposed step size: 0.0005300506 New energy: -10089.7040772419 LBFGS step = 0.000530051 Function value and RMS = -10089.7040772419 0.0002975650 after 3737 LBFGS steps Proposed step size: 0.0003803477 New energy: -10089.7040774580 LBFGS step = 0.000380348 Function value and RMS = -10089.7040774580 0.0002491034 after 3738 LBFGS steps Proposed step size: 0.0004993089 New energy: -10089.7040776741 LBFGS step = 0.000499309 Function value and RMS = -10089.7040776741 0.0003115103 after 3739 LBFGS steps Proposed step size: 0.0011716416 New energy: -10089.7040781174 LBFGS step = 0.001171642 Function value and RMS = -10089.7040781174 0.0004970684 after 3740 LBFGS steps Proposed step size: 0.0012819841 New energy: -10089.7040785328 LBFGS step = 0.001281984 Function value and RMS = -10089.7040785328 0.0003496789 after 3741 LBFGS steps Proposed step size: 0.0005135428 New energy: -10089.7040787777 LBFGS step = 0.000513543 Function value and RMS = -10089.7040787777 0.0002522375 after 3742 LBFGS steps Proposed step size: 0.0008807603 New energy: -10089.7040791176 LBFGS step = 0.000880760 Function value and RMS = -10089.7040791176 0.0003553875 after 3743 LBFGS steps Proposed step size: 0.0006604848 New energy: -10089.7040794445 LBFGS step = 0.000660485 Function value and RMS = -10089.7040794445 0.0003782956 after 3744 LBFGS steps Proposed step size: 0.0009663332 New energy: -10089.7040797519 LBFGS step = 0.000966333 Function value and RMS = -10089.7040797519 0.0003556207 after 3745 LBFGS steps Proposed step size: 0.0021102187 New energy: -10089.7040801803 LBFGS step = 0.002110219 Function value and RMS = -10089.7040801803 0.0006466795 after 3746 LBFGS steps Proposed step size: 0.0008197703 New energy: -10089.7040806049 LBFGS step = 0.000819770 Function value and RMS = -10089.7040806049 0.0003144786 after 3747 LBFGS steps Proposed step size: 0.0001209939 New energy: -10089.7040808685 LBFGS step = 0.000120994 Function value and RMS = -10089.7040808685 0.0002738641 after 3748 LBFGS steps Proposed step size: 0.0008542226 New energy: -10089.7040813053 LBFGS step = 0.000854223 Function value and RMS = -10089.7040813053 0.0003712519 after 3749 LBFGS steps Proposed step size: 0.0013173571 New energy: -10089.7040815260 LBFGS step = 0.001317357 Function value and RMS = -10089.7040815260 0.0006857944 after 3750 LBFGS steps Proposed step size: 0.0001488316 New energy: -10089.7040818026 LBFGS step = 0.000148832 Function value and RMS = -10089.7040818026 0.0003170256 after 3751 LBFGS steps Proposed step size: 0.0005961194 New energy: -10089.7040821342 LBFGS step = 0.000596119 Function value and RMS = -10089.7040821342 0.0002262195 after 3752 LBFGS steps Proposed step size: 0.0007891340 New energy: -10089.7040823577 LBFGS step = 0.000789134 Function value and RMS = -10089.7040823577 0.0002919971 after 3753 LBFGS steps Proposed step size: 0.0010726356 New energy: -10089.7040827842 LBFGS step = 0.001072636 Function value and RMS = -10089.7040827842 0.0003239973 after 3754 LBFGS steps Proposed step size: 0.0028791593 New energy: -10089.7040821947 LBFGS step = 0.002879159 Function value and RMS = -10089.7040821947 0.0014703365 after 3755 LBFGS steps Proposed step size: 0.0008673880 New energy: -10089.7040833738 LBFGS step = 0.000867388 Function value and RMS = -10089.7040833738 0.0002712877 after 3756 LBFGS steps Proposed step size: 0.0000662861 New energy: -10089.7040836411 LBFGS step = 0.000066286 Function value and RMS = -10089.7040836411 0.0002140038 after 3757 LBFGS steps Proposed step size: 0.0005413111 New energy: -10089.7040839838 LBFGS step = 0.000541311 Function value and RMS = -10089.7040839838 0.0002794684 after 3758 LBFGS steps Proposed step size: 0.0010750382 New energy: -10089.7040844522 LBFGS step = 0.001075038 Function value and RMS = -10089.7040844522 0.0003526482 after 3759 LBFGS steps Proposed step size: 0.0030051974 New energy: -10089.7040843302 LBFGS step = 0.003005197 Function value and RMS = -10089.7040843302 0.0010478871 after 3760 LBFGS steps Proposed step size: 0.0005204478 New energy: -10089.7040850902 LBFGS step = 0.000520448 Function value and RMS = -10089.7040850902 0.0002327559 after 3761 LBFGS steps Proposed step size: 0.0000634251 New energy: -10089.7040852616 LBFGS step = 0.000063425 Function value and RMS = -10089.7040852616 0.0002055455 after 3762 LBFGS steps Proposed step size: 0.0006046872 New energy: -10089.7040855186 LBFGS step = 0.000604687 Function value and RMS = -10089.7040855186 0.0002764757 after 3763 LBFGS steps Proposed step size: 0.0010456087 New energy: -10089.7040858204 LBFGS step = 0.001045609 Function value and RMS = -10089.7040858204 0.0005973549 after 3764 LBFGS steps Proposed step size: 0.0008032664 New energy: -10089.7040861659 LBFGS step = 0.000803266 Function value and RMS = -10089.7040861659 0.0003042960 after 3765 LBFGS steps Proposed step size: 0.0006580825 New energy: -10089.7040864602 LBFGS step = 0.000658083 Function value and RMS = -10089.7040864602 0.0002362016 after 3766 LBFGS steps Proposed step size: 0.0007151265 New energy: -10089.7040866865 LBFGS step = 0.000715126 Function value and RMS = -10089.7040866865 0.0002946341 after 3767 LBFGS steps Proposed step size: 0.0012437565 New energy: -10089.7040869761 LBFGS step = 0.001243756 Function value and RMS = -10089.7040869761 0.0005467517 after 3768 LBFGS steps Proposed step size: 0.0006723029 New energy: -10089.7040873701 LBFGS step = 0.000672303 Function value and RMS = -10089.7040873701 0.0003128869 after 3769 LBFGS steps Proposed step size: 0.0004478686 New energy: -10089.7040876746 LBFGS step = 0.000447869 Function value and RMS = -10089.7040876746 0.0002448757 after 3770 LBFGS steps Proposed step size: 0.0006105508 New energy: -10089.7040880080 LBFGS step = 0.000610551 Function value and RMS = -10089.7040880080 0.0003055215 after 3771 LBFGS steps Proposed step size: 0.0010495386 New energy: -10089.7040882055 LBFGS step = 0.001049539 Function value and RMS = -10089.7040882055 0.0005079405 after 3772 LBFGS steps Proposed step size: 0.0004974181 New energy: -10089.7040884160 LBFGS step = 0.000497418 Function value and RMS = -10089.7040884160 0.0002915799 after 3773 LBFGS steps Proposed step size: 0.0007641382 New energy: -10089.7040888024 LBFGS step = 0.000764138 Function value and RMS = -10089.7040888024 0.0002575287 after 3774 LBFGS steps Proposed step size: 0.0006871218 New energy: -10089.7040890735 LBFGS step = 0.000687122 Function value and RMS = -10089.7040890735 0.0002945961 after 3775 LBFGS steps Proposed step size: 0.0016681221 New energy: -10089.7040893920 LBFGS step = 0.001668122 Function value and RMS = -10089.7040893920 0.0005861500 after 3776 LBFGS steps Proposed step size: 0.0008720598 New energy: -10089.7040897589 LBFGS step = 0.000872060 Function value and RMS = -10089.7040897589 0.0003006451 after 3777 LBFGS steps Proposed step size: 0.0001894059 New energy: -10089.7040900430 LBFGS step = 0.000189406 Function value and RMS = -10089.7040900430 0.0002442610 after 3778 LBFGS steps Proposed step size: 0.0005505784 New energy: -10089.7040902814 LBFGS step = 0.000550578 Function value and RMS = -10089.7040902814 0.0003255498 after 3779 LBFGS steps Proposed step size: 0.0009742353 New energy: -10089.7040905375 LBFGS step = 0.000974235 Function value and RMS = -10089.7040905375 0.0005747181 after 3780 LBFGS steps Proposed step size: 0.0003670328 New energy: -10089.7040908178 LBFGS step = 0.000367033 Function value and RMS = -10089.7040908178 0.0003241037 after 3781 LBFGS steps Proposed step size: 0.0009741150 New energy: -10089.7040911438 LBFGS step = 0.000974115 Function value and RMS = -10089.7040911438 0.0002416035 after 3782 LBFGS steps Proposed step size: 0.0005858439 New energy: -10089.7040913654 LBFGS step = 0.000585844 Function value and RMS = -10089.7040913654 0.0002649984 after 3783 LBFGS steps Proposed step size: 0.0014935667 New energy: -10089.7040918265 LBFGS step = 0.001493567 Function value and RMS = -10089.7040918265 0.0005837570 after 3784 LBFGS steps Proposed step size: 0.0013941699 New energy: -10089.7040921766 LBFGS step = 0.001394170 Function value and RMS = -10089.7040921766 0.0003177089 after 3785 LBFGS steps Proposed step size: 0.0001731745 New energy: -10089.7040924206 LBFGS step = 0.000173175 Function value and RMS = -10089.7040924206 0.0002238140 after 3786 LBFGS steps Proposed step size: 0.0001055177 New energy: -10089.7040927745 LBFGS step = 0.000105518 Function value and RMS = -10089.7040927745 0.0002849785 after 3787 LBFGS steps Proposed step size: 0.0008045896 New energy: -10089.7040929357 LBFGS step = 0.000804590 Function value and RMS = -10089.7040929357 0.0005455052 after 3788 LBFGS steps Proposed step size: 0.0004286493 New energy: -10089.7040932197 LBFGS step = 0.000428649 Function value and RMS = -10089.7040932197 0.0002998110 after 3789 LBFGS steps Proposed step size: 0.0011079337 New energy: -10089.7040935280 LBFGS step = 0.001107934 Function value and RMS = -10089.7040935280 0.0002239034 after 3790 LBFGS steps Proposed step size: 0.0007031412 New energy: -10089.7040937226 LBFGS step = 0.000703141 Function value and RMS = -10089.7040937226 0.0002493526 after 3791 LBFGS steps Proposed step size: 0.0014064618 New energy: -10089.7040940709 LBFGS step = 0.001406462 Function value and RMS = -10089.7040940709 0.0005940296 after 3792 LBFGS steps Proposed step size: 0.0009465849 New energy: -10089.7040943848 LBFGS step = 0.000946585 Function value and RMS = -10089.7040943848 0.0002563172 after 3793 LBFGS steps Proposed step size: 0.0001915900 New energy: -10089.7040945152 LBFGS step = 0.000191590 Function value and RMS = -10089.7040945152 0.0002048818 after 3794 LBFGS steps Proposed step size: 0.0000844692 New energy: -10089.7040948449 LBFGS step = 0.000084469 Function value and RMS = -10089.7040948449 0.0002791657 after 3795 LBFGS steps Proposed step size: 0.0007040562 New energy: -10089.7040949622 LBFGS step = 0.000704056 Function value and RMS = -10089.7040949622 0.0006362271 after 3796 LBFGS steps Proposed step size: 0.0002692187 New energy: -10089.7040952379 LBFGS step = 0.000269219 Function value and RMS = -10089.7040952379 0.0002897741 after 3797 LBFGS steps Proposed step size: 0.0007482680 New energy: -10089.7040954167 LBFGS step = 0.000748268 Function value and RMS = -10089.7040954167 0.0002053662 after 3798 LBFGS steps Proposed step size: 0.0008244612 New energy: -10089.7040955564 LBFGS step = 0.000824461 Function value and RMS = -10089.7040955564 0.0002487166 after 3799 LBFGS steps Proposed step size: 0.0010137172 New energy: -10089.7040959615 LBFGS step = 0.001013717 Function value and RMS = -10089.7040959615 0.0002789926 after 3800 LBFGS steps Proposed step size: 0.0025761249 New energy: -10089.7040956141 LBFGS step = 0.002576125 Function value and RMS = -10089.7040956141 0.0012842619 after 3801 LBFGS steps Proposed step size: 0.0007465646 New energy: -10089.7040965371 LBFGS step = 0.000746565 Function value and RMS = -10089.7040965371 0.0002700796 after 3802 LBFGS steps Proposed step size: 0.0001956985 New energy: -10089.7040967476 LBFGS step = 0.000195698 Function value and RMS = -10089.7040967476 0.0001921793 after 3803 LBFGS steps Proposed step size: 0.0001889813 New energy: -10089.7040969729 LBFGS step = 0.000188981 Function value and RMS = -10089.7040969729 0.0002374880 after 3804 LBFGS steps Proposed step size: 0.0008450482 New energy: -10089.7040972104 LBFGS step = 0.000845048 Function value and RMS = -10089.7040972104 0.0002912811 after 3805 LBFGS steps Proposed step size: 0.0022938582 New energy: -10089.7040971350 LBFGS step = 0.002293858 Function value and RMS = -10089.7040971350 0.0009891686 after 3806 LBFGS steps Proposed step size: 0.0001280074 New energy: -10089.7040978130 LBFGS step = 0.000128007 Function value and RMS = -10089.7040978130 0.0002252584 after 3807 LBFGS steps Proposed step size: 0.0002111602 New energy: -10089.7040979406 LBFGS step = 0.000211160 Function value and RMS = -10089.7040979406 0.0001915808 after 3808 LBFGS steps Proposed step size: 0.0007177887 New energy: -10089.7040982973 LBFGS step = 0.000717789 Function value and RMS = -10089.7040982973 0.0002562591 after 3809 LBFGS steps Proposed step size: 0.0010201280 New energy: -10089.7040984193 LBFGS step = 0.001020128 Function value and RMS = -10089.7040984193 0.0005624501 after 3810 LBFGS steps Proposed step size: 0.0004621840 New energy: -10089.7040987471 LBFGS step = 0.000462184 Function value and RMS = -10089.7040987471 0.0002600997 after 3811 LBFGS steps Proposed step size: 0.0002792159 New energy: -10089.7040990656 LBFGS step = 0.000279216 Function value and RMS = -10089.7040990656 0.0002153028 after 3812 LBFGS steps Proposed step size: 0.0004793711 New energy: -10089.7040992519 LBFGS step = 0.000479371 Function value and RMS = -10089.7040992519 0.0002735598 after 3813 LBFGS steps Proposed step size: 0.0008743315 New energy: -10089.7040994577 LBFGS step = 0.000874331 Function value and RMS = -10089.7040994577 0.0004837333 after 3814 LBFGS steps Proposed step size: 0.0008427804 New energy: -10089.7040998293 LBFGS step = 0.000842780 Function value and RMS = -10089.7040998293 0.0002575295 after 3815 LBFGS steps Proposed step size: 0.0004685768 New energy: -10089.7041000584 LBFGS step = 0.000468577 Function value and RMS = -10089.7041000584 0.0002094593 after 3816 LBFGS steps Proposed step size: 0.0006528991 New energy: -10089.7041002456 LBFGS step = 0.000652899 Function value and RMS = -10089.7041002456 0.0003096804 after 3817 LBFGS steps Proposed step size: 0.0007445459 New energy: -10089.7041004915 LBFGS step = 0.000744546 Function value and RMS = -10089.7041004915 0.0003590337 after 3818 LBFGS steps Proposed step size: 0.0002432334 New energy: -10089.7041006051 LBFGS step = 0.000243233 Function value and RMS = -10089.7041006051 0.0002340463 after 3819 LBFGS steps Proposed step size: 0.0004219058 New energy: -10089.7041008379 LBFGS step = 0.000421906 Function value and RMS = -10089.7041008379 0.0002311361 after 3820 LBFGS steps Proposed step size: 0.0004334395 New energy: -10089.7041011285 LBFGS step = 0.000433439 Function value and RMS = -10089.7041011285 0.0003280588 after 3821 LBFGS steps Proposed step size: 0.0003953369 New energy: -10089.7041013157 LBFGS step = 0.000395337 Function value and RMS = -10089.7041013157 0.0002785345 after 3822 LBFGS steps Proposed step size: 0.0011211327 New energy: -10089.7041015169 LBFGS step = 0.001121133 Function value and RMS = -10089.7041015169 0.0005757000 after 3823 LBFGS steps Proposed step size: 0.0004051422 New energy: -10089.7041017711 LBFGS step = 0.000405142 Function value and RMS = -10089.7041017711 0.0002334301 after 3824 LBFGS steps Proposed step size: 0.0000285640 New energy: -10089.7041019341 LBFGS step = 0.000028564 Function value and RMS = -10089.7041019341 0.0001972729 after 3825 LBFGS steps Proposed step size: 0.0004242387 New energy: -10089.7041022470 LBFGS step = 0.000424239 Function value and RMS = -10089.7041022470 0.0003401916 after 3826 LBFGS steps Proposed step size: 0.0010338539 New energy: -10089.7041023131 LBFGS step = 0.001033854 Function value and RMS = -10089.7041023131 0.0005120359 after 3827 LBFGS steps Proposed step size: 0.0000339397 New energy: -10089.7041025152 LBFGS step = 0.000033940 Function value and RMS = -10089.7041025152 0.0002202372 after 3828 LBFGS steps Proposed step size: 0.0003041227 New energy: -10089.7041026736 LBFGS step = 0.000304123 Function value and RMS = -10089.7041026736 0.0001701782 after 3829 LBFGS steps Proposed step size: 0.0006186816 New energy: -10089.7041028412 LBFGS step = 0.000618682 Function value and RMS = -10089.7041028412 0.0002417297 after 3830 LBFGS steps Proposed step size: 0.0008475838 New energy: -10089.7041031411 LBFGS step = 0.000847584 Function value and RMS = -10089.7041031411 0.0002897127 after 3831 LBFGS steps Proposed step size: 0.0021658394 New energy: -10089.7041029334 LBFGS step = 0.002165839 Function value and RMS = -10089.7041029334 0.0009888428 after 3832 LBFGS steps Proposed step size: 0.0006325493 New energy: -10089.7041035257 LBFGS step = 0.000632549 Function value and RMS = -10089.7041035257 0.0002125686 after 3833 LBFGS steps Proposed step size: 0.0000615210 New energy: -10089.7041037381 LBFGS step = 0.000061521 Function value and RMS = -10089.7041037381 0.0001748643 after 3834 LBFGS steps Proposed step size: 0.0003339621 New energy: -10089.7041038675 LBFGS step = 0.000333962 Function value and RMS = -10089.7041038675 0.0002445654 after 3835 LBFGS steps Proposed step size: 0.0007378380 New energy: -10089.7041041711 LBFGS step = 0.000737838 Function value and RMS = -10089.7041041711 0.0003338456 after 3836 LBFGS steps Proposed step size: 0.0018863522 New energy: -10089.7041044412 LBFGS step = 0.001886352 Function value and RMS = -10089.7041044412 0.0004804123 after 3837 LBFGS steps Proposed step size: 0.0002713625 New energy: -10089.7041048398 LBFGS step = 0.000271363 Function value and RMS = -10089.7041048398 0.0002154475 after 3838 LBFGS steps Proposed step size: 0.0003177713 New energy: -10089.7041049236 LBFGS step = 0.000317771 Function value and RMS = -10089.7041049236 0.0002434996 after 3839 LBFGS steps Proposed step size: 0.0005484688 New energy: -10089.7041051714 LBFGS step = 0.000548469 Function value and RMS = -10089.7041051714 0.0002902607 after 3840 LBFGS steps Proposed step size: 0.0013843351 New energy: -10089.7041052505 LBFGS step = 0.001384335 Function value and RMS = -10089.7041052505 0.0008217323 after 3841 LBFGS steps Proposed step size: 0.0003117726 New energy: -10089.7041056780 LBFGS step = 0.000311773 Function value and RMS = -10089.7041056780 0.0002653094 after 3842 LBFGS steps Proposed step size: 0.0002060995 New energy: -10089.7041058419 LBFGS step = 0.000206099 Function value and RMS = -10089.7041058419 0.0001940324 after 3843 LBFGS steps Proposed step size: 0.0004976386 New energy: -10089.7041060617 LBFGS step = 0.000497639 Function value and RMS = -10089.7041060617 0.0002480504 after 3844 LBFGS steps Proposed step size: 0.0007913671 New energy: -10089.7041063318 LBFGS step = 0.000791367 Function value and RMS = -10089.7041063318 0.0002974660 after 3845 LBFGS steps Proposed step size: 0.0018816593 New energy: -10089.7041063625 LBFGS step = 0.001881659 Function value and RMS = -10089.7041063625 0.0008052867 after 3846 LBFGS steps Proposed step size: 0.0001245669 New energy: -10089.7041068356 LBFGS step = 0.000124567 Function value and RMS = -10089.7041068356 0.0002131276 after 3847 LBFGS steps Proposed step size: 0.0000231989 New energy: -10089.7041070405 LBFGS step = 0.000023199 Function value and RMS = -10089.7041070405 0.0001841518 after 3848 LBFGS steps Proposed step size: 0.0003501195 New energy: -10089.7041071448 LBFGS step = 0.000350120 Function value and RMS = -10089.7041071448 0.0002406588 after 3849 LBFGS steps Proposed step size: 0.0007768325 New energy: -10089.7041074457 LBFGS step = 0.000776833 Function value and RMS = -10089.7041074457 0.0004368369 after 3850 LBFGS steps Proposed step size: 0.0008248948 New energy: -10089.7041076832 LBFGS step = 0.000824895 Function value and RMS = -10089.7041076832 0.0002464664 after 3851 LBFGS steps Proposed step size: 0.0006491728 New energy: -10089.7041078852 LBFGS step = 0.000649173 Function value and RMS = -10089.7041078852 0.0002046112 after 3852 LBFGS steps Proposed step size: 0.0008720548 New energy: -10089.7041080995 LBFGS step = 0.000872055 Function value and RMS = -10089.7041080995 0.0003174039 after 3853 LBFGS steps Proposed step size: 0.0009184329 New energy: -10089.7041083239 LBFGS step = 0.000918433 Function value and RMS = -10089.7041083239 0.0004059120 after 3854 LBFGS steps Proposed step size: 0.0002536884 New energy: -10089.7041085484 LBFGS step = 0.000253688 Function value and RMS = -10089.7041085484 0.0002635938 after 3855 LBFGS steps Proposed step size: 0.0005172755 New energy: -10089.7041088650 LBFGS step = 0.000517276 Function value and RMS = -10089.7041088650 0.0002398080 after 3856 LBFGS steps Proposed step size: 0.0003870002 New energy: -10089.7041089209 LBFGS step = 0.000387000 Function value and RMS = -10089.7041089209 0.0003270893 after 3857 LBFGS steps Proposed step size: 0.0006156443 New energy: -10089.7041093474 LBFGS step = 0.000615644 Function value and RMS = -10089.7041093474 0.0002981019 after 3858 LBFGS steps Proposed step size: 0.0016044723 New energy: -10089.7041096296 LBFGS step = 0.001604472 Function value and RMS = -10089.7041096296 0.0006256344 after 3859 LBFGS steps Proposed step size: 0.0009839179 New energy: -10089.7041099062 LBFGS step = 0.000983918 Function value and RMS = -10089.7041099062 0.0002402095 after 3860 LBFGS steps Proposed step size: 0.0001011348 New energy: -10089.7041101307 LBFGS step = 0.000101135 Function value and RMS = -10089.7041101307 0.0001969482 after 3861 LBFGS steps Proposed step size: 0.0002503881 New energy: -10089.7041103691 LBFGS step = 0.000250388 Function value and RMS = -10089.7041103691 0.0003308731 after 3862 LBFGS steps Proposed step size: 0.0009226890 New energy: -10089.7041103970 LBFGS step = 0.000922689 Function value and RMS = -10089.7041103970 0.0004585205 after 3863 LBFGS steps Proposed step size: 0.0002551064 New energy: -10089.7041106578 LBFGS step = 0.000255106 Function value and RMS = -10089.7041106578 0.0002323708 after 3864 LBFGS steps Proposed step size: 0.0007741560 New energy: -10089.7041108599 LBFGS step = 0.000774156 Function value and RMS = -10089.7041108599 0.0001999225 after 3865 LBFGS steps Proposed step size: 0.0005614856 New energy: -10089.7041109763 LBFGS step = 0.000561486 Function value and RMS = -10089.7041109763 0.0002258290 after 3866 LBFGS steps Proposed step size: 0.0014775510 New energy: -10089.7041110303 LBFGS step = 0.001477551 Function value and RMS = -10089.7041110303 0.0008504623 after 3867 LBFGS steps Proposed step size: 0.0001566731 New energy: -10089.7041115342 LBFGS step = 0.000156673 Function value and RMS = -10089.7041115342 0.0002164254 after 3868 LBFGS steps Proposed step size: 0.0000781774 New energy: -10089.7041116469 LBFGS step = 0.000078177 Function value and RMS = -10089.7041116469 0.0001583752 after 3869 LBFGS steps Proposed step size: 0.0001934738 New energy: -10089.7041118275 LBFGS step = 0.000193474 Function value and RMS = -10089.7041118275 0.0002015610 after 3870 LBFGS steps Proposed step size: 0.0005724220 New energy: -10089.7041120529 LBFGS step = 0.000572422 Function value and RMS = -10089.7041120529 0.0003053007 after 3871 LBFGS steps Proposed step size: 0.0011656162 New energy: -10089.7041122345 LBFGS step = 0.001165616 Function value and RMS = -10089.7041122345 0.0002991219 after 3872 LBFGS steps Proposed step size: 0.0004362131 New energy: -10089.7041124571 LBFGS step = 0.000436213 Function value and RMS = -10089.7041124571 0.0001931592 after 3873 LBFGS steps Proposed step size: 0.0005178216 New energy: -10089.7041126434 LBFGS step = 0.000517822 Function value and RMS = -10089.7041126434 0.0002289837 after 3874 LBFGS steps Proposed step size: 0.0005098032 New energy: -10089.7041128147 LBFGS step = 0.000509803 Function value and RMS = -10089.7041128147 0.0003050141 after 3875 LBFGS steps Proposed step size: 0.0007448707 New energy: -10089.7041130355 LBFGS step = 0.000744871 Function value and RMS = -10089.7041130355 0.0002319399 after 3876 LBFGS steps Proposed step size: 0.0005659905 New energy: -10089.7041132962 LBFGS step = 0.000565991 Function value and RMS = -10089.7041132962 0.0002730621 after 3877 LBFGS steps Proposed step size: 0.0003398573 New energy: -10089.7041134266 LBFGS step = 0.000339857 Function value and RMS = -10089.7041134266 0.0002205283 after 3878 LBFGS steps Proposed step size: 0.0002366161 New energy: -10089.7041137572 LBFGS step = 0.000236616 Function value and RMS = -10089.7041137572 0.0002203959 after 3879 LBFGS steps Proposed step size: 0.0008958286 New energy: -10089.7041139407 LBFGS step = 0.000895829 Function value and RMS = -10089.7041139407 0.0005266646 after 3880 LBFGS steps Proposed step size: 0.0003200972 New energy: -10089.7041142127 LBFGS step = 0.000320097 Function value and RMS = -10089.7041142127 0.0002042507 after 3881 LBFGS steps Proposed step size: 0.0002427474 New energy: -10089.7041142285 LBFGS step = 0.000242747 Function value and RMS = -10089.7041142285 0.0001942692 after 3882 LBFGS steps Proposed step size: 0.0005995943 New energy: -10089.7041145517 LBFGS step = 0.000599594 Function value and RMS = -10089.7041145517 0.0002380523 after 3883 LBFGS steps Proposed step size: 0.0010918667 New energy: -10089.7041145181 LBFGS step = 0.001091867 Function value and RMS = -10089.7041145181 0.0006732129 after 3884 LBFGS steps Proposed step size: 0.0000178519 New energy: -10089.7041148664 LBFGS step = 0.000017852 Function value and RMS = -10089.7041148664 0.0002288772 after 3885 LBFGS steps Proposed step size: 0.0000868014 New energy: -10089.7041150033 LBFGS step = 0.000086801 Function value and RMS = -10089.7041150033 0.0001668939 after 3886 LBFGS steps Proposed step size: 0.0003275244 New energy: -10089.7041151207 LBFGS step = 0.000327524 Function value and RMS = -10089.7041151207 0.0002234243 after 3887 LBFGS steps Proposed step size: 0.0006305016 New energy: -10089.7041153554 LBFGS step = 0.000630502 Function value and RMS = -10089.7041153554 0.0002647880 after 3888 LBFGS steps Proposed step size: 0.0016811558 New energy: -10089.7041151235 LBFGS step = 0.001681156 Function value and RMS = -10089.7041151235 0.0009457562 after 3889 LBFGS steps Proposed step size: 0.0002980880 New energy: -10089.7041156972 LBFGS step = 0.000298088 Function value and RMS = -10089.7041156972 0.0001951736 after 3890 LBFGS steps Proposed step size: 0.0000306687 New energy: -10089.7041158816 LBFGS step = 0.000030669 Function value and RMS = -10089.7041158816 0.0001504562 after 3891 LBFGS steps Proposed step size: 0.0003459184 New energy: -10089.7041159980 LBFGS step = 0.000345918 Function value and RMS = -10089.7041159980 0.0001940942 after 3892 LBFGS steps Proposed step size: 0.0005062209 New energy: -10089.7041161861 LBFGS step = 0.000506221 Function value and RMS = -10089.7041161861 0.0002611822 after 3893 LBFGS steps Proposed step size: 0.0011891338 New energy: -10089.7041162588 LBFGS step = 0.001189134 Function value and RMS = -10089.7041162588 0.0004607706 after 3894 LBFGS steps Proposed step size: 0.0000401639 New energy: -10089.7041164609 LBFGS step = 0.000040164 Function value and RMS = -10089.7041164609 0.0001738070 after 3895 LBFGS steps Proposed step size: 0.0000407100 New energy: -10089.7041166006 LBFGS step = 0.000040710 Function value and RMS = -10089.7041166006 0.0001773592 after 3896 LBFGS steps Proposed step size: 0.0002617269 New energy: -10089.7041167486 LBFGS step = 0.000261727 Function value and RMS = -10089.7041167486 0.0002307111 after 3897 LBFGS steps Proposed step size: 0.0006890592 New energy: -10089.7041169265 LBFGS step = 0.000689059 Function value and RMS = -10089.7041169265 0.0004606929 after 3898 LBFGS steps Proposed step size: 0.0005881866 New energy: -10089.7041170914 LBFGS step = 0.000588187 Function value and RMS = -10089.7041170914 0.0002275274 after 3899 LBFGS steps Proposed step size: 0.0003858498 New energy: -10089.7041172162 LBFGS step = 0.000385850 Function value and RMS = -10089.7041172162 0.0001750964 after 3900 LBFGS steps Proposed step size: 0.0004994673 New energy: -10089.7041174611 LBFGS step = 0.000499467 Function value and RMS = -10089.7041174611 0.0002266563 after 3901 LBFGS steps Proposed step size: 0.0006580349 New energy: -10089.7041176334 LBFGS step = 0.000658035 Function value and RMS = -10089.7041176334 0.0003683514 after 3902 LBFGS steps Proposed step size: 0.0003438478 New energy: -10089.7041178085 LBFGS step = 0.000343848 Function value and RMS = -10089.7041178085 0.0002294039 after 3903 LBFGS steps Proposed step size: 0.0002850403 New energy: -10089.7041180069 LBFGS step = 0.000285040 Function value and RMS = -10089.7041180069 0.0001687800 after 3904 LBFGS steps Proposed step size: 0.0002539291 New energy: -10089.7041180832 LBFGS step = 0.000253929 Function value and RMS = -10089.7041180832 0.0002299469 after 3905 LBFGS steps Proposed step size: 0.0003948971 New energy: -10089.7041181931 LBFGS step = 0.000394897 Function value and RMS = -10089.7041181931 0.0002416313 after 3906 LBFGS steps Proposed step size: 0.0003726769 New energy: -10089.7041183766 LBFGS step = 0.000372677 Function value and RMS = -10089.7041183766 0.0002036428 after 3907 LBFGS steps Proposed step size: 0.0006991780 New energy: -10089.7041185200 LBFGS step = 0.000699178 Function value and RMS = -10089.7041185200 0.0003248826 after 3908 LBFGS steps Proposed step size: 0.0002305951 New energy: -10089.7041186318 LBFGS step = 0.000230595 Function value and RMS = -10089.7041186318 0.0002092502 after 3909 LBFGS steps Proposed step size: 0.0001073168 New energy: -10089.7041187696 LBFGS step = 0.000107317 Function value and RMS = -10089.7041187696 0.0002045773 after 3910 LBFGS steps Proposed step size: 0.0005212573 New energy: -10089.7041190006 LBFGS step = 0.000521257 Function value and RMS = -10089.7041190006 0.0002831090 after 3911 LBFGS steps Proposed step size: 0.0006574867 New energy: -10089.7041190602 LBFGS step = 0.000657487 Function value and RMS = -10089.7041190602 0.0005170442 after 3912 LBFGS steps Proposed step size: 0.0000671536 New energy: -10089.7041192176 LBFGS step = 0.000067154 Function value and RMS = -10089.7041192176 0.0001887101 after 3913 LBFGS steps Proposed step size: 0.0001148567 New energy: -10089.7041192604 LBFGS step = 0.000114857 Function value and RMS = -10089.7041192604 0.0001458562 after 3914 LBFGS steps Proposed step size: 0.0003575745 New energy: -10089.7041193992 LBFGS step = 0.000357575 Function value and RMS = -10089.7041193992 0.0002073837 after 3915 LBFGS steps Proposed step size: 0.0004893731 New energy: -10089.7041195519 LBFGS step = 0.000489373 Function value and RMS = -10089.7041195519 0.0002304395 after 3916 LBFGS steps Proposed step size: 0.0010894845 New energy: -10089.7041195696 LBFGS step = 0.001089484 Function value and RMS = -10089.7041195696 0.0007901625 after 3917 LBFGS steps Proposed step size: 0.0000973670 New energy: -10089.7041199123 LBFGS step = 0.000097367 Function value and RMS = -10089.7041199123 0.0002096492 after 3918 LBFGS steps Proposed step size: 0.0000336181 New energy: -10089.7041199645 LBFGS step = 0.000033618 Function value and RMS = -10089.7041199645 0.0001338594 after 3919 LBFGS steps Proposed step size: 0.0002514069 New energy: -10089.7041201666 LBFGS step = 0.000251407 Function value and RMS = -10089.7041201666 0.0001789488 after 3920 LBFGS steps Proposed step size: 0.0003812852 New energy: -10089.7041203398 LBFGS step = 0.000381285 Function value and RMS = -10089.7041203398 0.0002010136 after 3921 LBFGS steps Proposed step size: 0.0011734289 New energy: -10089.7041201955 LBFGS step = 0.001173429 Function value and RMS = -10089.7041201955 0.0007388700 after 3922 LBFGS steps Proposed step size: 0.0001384497 New energy: -10089.7041206043 LBFGS step = 0.000138450 Function value and RMS = -10089.7041206043 0.0001557645 after 3923 LBFGS steps Proposed step size: 0.0000196106 New energy: -10089.7041206993 LBFGS step = 0.000019611 Function value and RMS = -10089.7041206993 0.0001393748 after 3924 LBFGS steps Proposed step size: 0.0002953184 New energy: -10089.7041208735 LBFGS step = 0.000295318 Function value and RMS = -10089.7041208735 0.0001879192 after 3925 LBFGS steps Proposed step size: 0.0005765431 New energy: -10089.7041209023 LBFGS step = 0.000576543 Function value and RMS = -10089.7041209023 0.0005416636 after 3926 LBFGS steps Proposed step size: 0.0002271802 New energy: -10089.7041211184 LBFGS step = 0.000227180 Function value and RMS = -10089.7041211184 0.0002073373 after 3927 LBFGS steps Proposed step size: 0.0002646924 New energy: -10089.7041211519 LBFGS step = 0.000264692 Function value and RMS = -10089.7041211519 0.0001515553 after 3928 LBFGS steps Proposed step size: 0.0003978464 New energy: -10089.7041213438 LBFGS step = 0.000397846 Function value and RMS = -10089.7041213438 0.0001896131 after 3929 LBFGS steps Proposed step size: 0.0005567480 New energy: -10089.7041214993 LBFGS step = 0.000556748 Function value and RMS = -10089.7041214993 0.0002141503 after 3930 LBFGS steps Proposed step size: 0.0013702118 New energy: -10089.7041211585 LBFGS step = 0.001370212 Function value and RMS = -10089.7041211585 0.0010741168 after 3931 LBFGS steps Proposed step size: 0.0003214095 New energy: -10089.7041219035 LBFGS step = 0.000321409 Function value and RMS = -10089.7041219035 0.0001867152 after 3932 LBFGS steps Proposed step size: 0.0000299186 New energy: -10089.7041219575 LBFGS step = 0.000029919 Function value and RMS = -10089.7041219575 0.0001408164 after 3933 LBFGS steps Proposed step size: 0.0002355128 New energy: -10089.7041221149 LBFGS step = 0.000235513 Function value and RMS = -10089.7041221149 0.0001713958 after 3934 LBFGS steps Proposed step size: 0.0004571043 New energy: -10089.7041222397 LBFGS step = 0.000457104 Function value and RMS = -10089.7041222397 0.0002390046 after 3935 LBFGS steps Proposed step size: 0.0010234437 New energy: -10089.7041223375 LBFGS step = 0.001023444 Function value and RMS = -10089.7041223375 0.0004090003 after 3936 LBFGS steps Proposed step size: 0.0000406714 New energy: -10089.7041225405 LBFGS step = 0.000040671 Function value and RMS = -10089.7041225405 0.0001502568 after 3937 LBFGS steps Proposed step size: 0.0000724533 New energy: -10089.7041225508 LBFGS step = 0.000072453 Function value and RMS = -10089.7041225508 0.0001526533 after 3938 LBFGS steps Proposed step size: 0.0002574208 New energy: -10089.7041227333 LBFGS step = 0.000257421 Function value and RMS = -10089.7041227333 0.0001969629 after 3939 LBFGS steps Proposed step size: 0.0005397812 New energy: -10089.7041228507 LBFGS step = 0.000539781 Function value and RMS = -10089.7041228507 0.0004711583 after 3940 LBFGS steps Proposed step size: 0.0002424581 New energy: -10089.7041230565 LBFGS step = 0.000242458 Function value and RMS = -10089.7041230565 0.0001815888 after 3941 LBFGS steps Proposed step size: 0.0001663403 New energy: -10089.7041230155 LBFGS step = 0.000166340 Function value and RMS = -10089.7041230155 0.0001369237 after 3942 LBFGS steps Proposed step size: 0.0002594475 New energy: -10089.7041231552 LBFGS step = 0.000259448 Function value and RMS = -10089.7041231552 0.0001726208 after 3943 LBFGS steps Proposed step size: 0.0004333814 New energy: -10089.7041233238 LBFGS step = 0.000433381 Function value and RMS = -10089.7041233238 0.0002342000 after 3944 LBFGS steps Proposed step size: 0.0007491678 New energy: -10089.7041233964 LBFGS step = 0.000749168 Function value and RMS = -10089.7041233964 0.0003204895 after 3945 LBFGS steps Proposed step size: 0.0000506805 New energy: -10089.7041235417 LBFGS step = 0.000050681 Function value and RMS = -10089.7041235417 0.0001491936 after 3946 LBFGS steps Proposed step size: 0.0000491667 New energy: -10089.7041236116 LBFGS step = 0.000049167 Function value and RMS = -10089.7041236116 0.0001624469 after 3947 LBFGS steps Proposed step size: 0.0001700501 New energy: -10089.7041237522 LBFGS step = 0.000170050 Function value and RMS = -10089.7041237522 0.0001940690 after 3948 LBFGS steps Proposed step size: 0.0005966876 New energy: -10089.7041238677 LBFGS step = 0.000596688 Function value and RMS = -10089.7041238677 0.0004558890 after 3949 LBFGS steps Proposed step size: 0.0002307705 New energy: -10089.7041238993 LBFGS step = 0.000230771 Function value and RMS = -10089.7041238993 0.0001675018 after 3950 LBFGS steps Proposed step size: 0.0001856987 New energy: -10089.7041240353 LBFGS step = 0.000185699 Function value and RMS = -10089.7041240353 0.0001354401 after 3951 LBFGS steps Proposed step size: 0.0003110593 New energy: -10089.7041240083 LBFGS step = 0.000311059 Function value and RMS = -10089.7041240083 0.0001705193 after 3952 LBFGS steps Proposed step size: 0.0004307876 New energy: -10089.7041242393 LBFGS step = 0.000430788 Function value and RMS = -10089.7041242393 0.0002245898 after 3953 LBFGS steps Proposed step size: 0.0008425594 New energy: -10089.7041242961 LBFGS step = 0.000842559 Function value and RMS = -10089.7041242961 0.0003751506 after 3954 LBFGS steps Proposed step size: 0.0000402885 New energy: -10089.7041244991 LBFGS step = 0.000040288 Function value and RMS = -10089.7041244991 0.0001564407 after 3955 LBFGS steps Proposed step size: 0.0000365730 New energy: -10089.7041246463 LBFGS step = 0.000036573 Function value and RMS = -10089.7041246463 0.0001662568 after 3956 LBFGS steps Proposed step size: 0.0001602613 New energy: -10089.7041247087 LBFGS step = 0.000160261 Function value and RMS = -10089.7041247087 0.0002018354 after 3957 LBFGS steps Proposed step size: 0.0006031705 New energy: -10089.7041248772 LBFGS step = 0.000603170 Function value and RMS = -10089.7041248772 0.0004049308 after 3958 LBFGS steps Proposed step size: 0.0006132590 New energy: -10089.7041249601 LBFGS step = 0.000613259 Function value and RMS = -10089.7041249601 0.0001999400 after 3959 LBFGS steps Proposed step size: 0.0003365703 New energy: -10089.7041251557 LBFGS step = 0.000336570 Function value and RMS = -10089.7041251557 0.0001489682 after 3960 LBFGS steps Proposed step size: 0.0005053570 New energy: -10089.7041252535 LBFGS step = 0.000505357 Function value and RMS = -10089.7041252535 0.0002042171 after 3961 LBFGS steps Proposed step size: 0.0004545066 New energy: -10089.7041253690 LBFGS step = 0.000454507 Function value and RMS = -10089.7041253690 0.0003193861 after 3962 LBFGS steps Proposed step size: 0.0001508391 New energy: -10089.7041254509 LBFGS step = 0.000150839 Function value and RMS = -10089.7041254509 0.0002094313 after 3963 LBFGS steps Proposed step size: 0.0002521720 New energy: -10089.7041256521 LBFGS step = 0.000252172 Function value and RMS = -10089.7041256521 0.0001595943 after 3964 LBFGS steps Proposed step size: 0.0001781110 New energy: -10089.7041256968 LBFGS step = 0.000178111 Function value and RMS = -10089.7041256968 0.0002056353 after 3965 LBFGS steps Proposed step size: 0.0003708483 New energy: -10089.7041258495 LBFGS step = 0.000370848 Function value and RMS = -10089.7041258495 0.0001947616 after 3966 LBFGS steps Proposed step size: 0.0006960051 New energy: -10089.7041259529 LBFGS step = 0.000696005 Function value and RMS = -10089.7041259529 0.0004189885 after 3967 LBFGS steps Proposed step size: 0.0003713979 New energy: -10089.7041261429 LBFGS step = 0.000371398 Function value and RMS = -10089.7041261429 0.0001532507 after 3968 LBFGS steps Proposed step size: 0.0000958038 New energy: -10089.7041262686 LBFGS step = 0.000095804 Function value and RMS = -10089.7041262686 0.0001354925 after 3969 LBFGS steps Proposed step size: 0.0002459743 New energy: -10089.7041263413 LBFGS step = 0.000245974 Function value and RMS = -10089.7041263413 0.0001808522 after 3970 LBFGS steps Proposed step size: 0.0005656683 New energy: -10089.7041263049 LBFGS step = 0.000565668 Function value and RMS = -10089.7041263049 0.0004956918 after 3971 LBFGS steps Proposed step size: 0.0000127891 New energy: -10089.7041265368 LBFGS step = 0.000012789 Function value and RMS = -10089.7041265368 0.0001806322 after 3972 LBFGS steps Proposed step size: 0.0001287201 New energy: -10089.7041265629 LBFGS step = 0.000128720 Function value and RMS = -10089.7041265629 0.0001283188 after 3973 LBFGS steps Proposed step size: 0.0002887552 New energy: -10089.7041266738 LBFGS step = 0.000288755 Function value and RMS = -10089.7041266738 0.0001707199 after 3974 LBFGS steps Proposed step size: 0.0004317649 New energy: -10089.7041267967 LBFGS step = 0.000431765 Function value and RMS = -10089.7041267967 0.0001917704 after 3975 LBFGS steps Proposed step size: 0.0009432550 New energy: -10089.7041266803 LBFGS step = 0.000943255 Function value and RMS = -10089.7041266803 0.0008045010 after 3976 LBFGS steps Proposed step size: 0.0000341656 New energy: -10089.7041270873 LBFGS step = 0.000034166 Function value and RMS = -10089.7041270873 0.0001669180 after 3977 LBFGS steps Proposed step size: 0.0000282567 New energy: -10089.7041271348 LBFGS step = 0.000028257 Function value and RMS = -10089.7041271348 0.0001190457 after 3978 LBFGS steps Proposed step size: 0.0002535325 New energy: -10089.7041273285 LBFGS step = 0.000253533 Function value and RMS = -10089.7041273285 0.0001555531 after 3979 LBFGS steps Proposed step size: 0.0003851297 New energy: -10089.7041274393 LBFGS step = 0.000385130 Function value and RMS = -10089.7041274393 0.0002136834 after 3980 LBFGS steps Proposed step size: 0.0007287228 New energy: -10089.7041275101 LBFGS step = 0.000728723 Function value and RMS = -10089.7041275101 0.0002467109 after 3981 LBFGS steps Proposed step size: 0.0001282587 New energy: -10089.7041276339 LBFGS step = 0.000128259 Function value and RMS = -10089.7041276339 0.0001572108 after 3982 LBFGS steps Proposed step size: 0.0001669392 New energy: -10089.7041277429 LBFGS step = 0.000166939 Function value and RMS = -10089.7041277429 0.0001725655 after 3983 LBFGS steps Proposed step size: 0.0002519898 New energy: -10089.7041279003 LBFGS step = 0.000251990 Function value and RMS = -10089.7041279003 0.0002045959 after 3984 LBFGS steps Proposed step size: 0.0006263758 New energy: -10089.7041280093 LBFGS step = 0.000626376 Function value and RMS = -10089.7041280093 0.0003241435 after 3985 LBFGS steps Proposed step size: 0.0003059222 New energy: -10089.7041281313 LBFGS step = 0.000305922 Function value and RMS = -10089.7041281313 0.0001755389 after 3986 LBFGS steps Proposed step size: 0.0002343330 New energy: -10089.7041282374 LBFGS step = 0.000234333 Function value and RMS = -10089.7041282374 0.0001622290 after 3987 LBFGS steps Proposed step size: 0.0003112288 New energy: -10089.7041283855 LBFGS step = 0.000311229 Function value and RMS = -10089.7041283855 0.0001864803 after 3988 LBFGS steps Proposed step size: 0.0006997599 New energy: -10089.7041283604 LBFGS step = 0.000699760 Function value and RMS = -10089.7041283604 0.0004199146 after 3989 LBFGS steps Proposed step size: 0.0000377837 New energy: -10089.7041285969 LBFGS step = 0.000037784 Function value and RMS = -10089.7041285969 0.0001631650 after 3990 LBFGS steps Proposed step size: 0.0000731784 New energy: -10089.7041286388 LBFGS step = 0.000073178 Function value and RMS = -10089.7041286388 0.0001453319 after 3991 LBFGS steps Proposed step size: 0.0002173571 New energy: -10089.7041287143 LBFGS step = 0.000217357 Function value and RMS = -10089.7041287143 0.0001840268 after 3992 LBFGS steps Proposed step size: 0.0005128364 New energy: -10089.7041288884 LBFGS step = 0.000512836 Function value and RMS = -10089.7041288884 0.0003315242 after 3993 LBFGS steps Proposed step size: 0.0006652165 New energy: -10089.7041290244 LBFGS step = 0.000665217 Function value and RMS = -10089.7041290244 0.0002108480 after 3994 LBFGS steps Proposed step size: 0.0003009599 New energy: -10089.7041291641 LBFGS step = 0.000300960 Function value and RMS = -10089.7041291641 0.0001548913 after 3995 LBFGS steps Proposed step size: 0.0005119003 New energy: -10089.7041292964 LBFGS step = 0.000511900 Function value and RMS = -10089.7041292964 0.0002627036 after 3996 LBFGS steps Proposed step size: 0.0002916370 New energy: -10089.7041295292 LBFGS step = 0.000291637 Function value and RMS = -10089.7041295292 0.0002546381 after 3997 LBFGS steps Proposed step size: 0.0001566414 New energy: -10089.7041295609 LBFGS step = 0.000156641 Function value and RMS = -10089.7041295609 0.0001948220 after 3998 LBFGS steps Proposed step size: 0.0005505620 New energy: -10089.7041297331 LBFGS step = 0.000550562 Function value and RMS = -10089.7041297331 0.0002025894 after 3999 LBFGS steps Proposed step size: 0.0003863320 New energy: -10089.7041297751 LBFGS step = 0.000386332 Function value and RMS = -10089.7041297751 0.0003628432 after 4000 LBFGS steps Proposed step size: 0.0000324120 New energy: -10089.7041299324 LBFGS step = 0.000032412 Function value and RMS = -10089.7041299324 0.0001880334 after 4001 LBFGS steps Proposed step size: 0.0002121309 New energy: -10089.7041300097 LBFGS step = 0.000212131 Function value and RMS = -10089.7041300097 0.0001348646 after 4002 LBFGS steps Proposed step size: 0.0003250815 New energy: -10089.7041300777 LBFGS step = 0.000325081 Function value and RMS = -10089.7041300777 0.0001858592 after 4003 LBFGS steps Proposed step size: 0.0004842155 New energy: -10089.7041302882 LBFGS step = 0.000484215 Function value and RMS = -10089.7041302882 0.0002044175 after 4004 LBFGS steps Proposed step size: 0.0012621101 New energy: -10089.7041299073 LBFGS step = 0.001262110 Function value and RMS = -10089.7041299073 0.0010803761 after 4005 LBFGS steps Proposed step size: 0.0002506506 New energy: -10089.7041305043 LBFGS step = 0.000250651 Function value and RMS = -10089.7041305043 0.0001933681 after 4006 LBFGS steps Proposed step size: 0.0000205858 New energy: -10089.7041305453 LBFGS step = 0.000020586 Function value and RMS = -10089.7041305453 0.0001310483 after 4007 LBFGS steps Proposed step size: 0.0003033069 New energy: -10089.7041307138 LBFGS step = 0.000303307 Function value and RMS = -10089.7041307138 0.0001544250 after 4008 LBFGS steps Proposed step size: 0.0003985484 New energy: -10089.7041308014 LBFGS step = 0.000398548 Function value and RMS = -10089.7041308014 0.0001845137 after 4009 LBFGS steps Proposed step size: 0.0012529430 New energy: -10089.7041308014 LBFGS step = 0.001252943 Function value and RMS = -10089.7041308014 0.0005354042 after 4010 LBFGS steps Proposed step size: 0.0001678715 New energy: -10089.7041310808 LBFGS step = 0.000167871 Function value and RMS = -10089.7041310808 0.0001414863 after 4011 LBFGS steps Proposed step size: 0.0000131013 New energy: -10089.7041311497 LBFGS step = 0.000013101 Function value and RMS = -10089.7041311497 0.0001305886 after 4012 LBFGS steps Proposed step size: 0.0002405998 New energy: -10089.7041312559 LBFGS step = 0.000240600 Function value and RMS = -10089.7041312559 0.0001760164 after 4013 LBFGS steps Proposed step size: 0.0005424724 New energy: -10089.7041313015 LBFGS step = 0.000542472 Function value and RMS = -10089.7041313015 0.0004586883 after 4014 LBFGS steps Proposed step size: 0.0002638548 New energy: -10089.7041314235 LBFGS step = 0.000263855 Function value and RMS = -10089.7041314235 0.0001811503 after 4015 LBFGS steps Proposed step size: 0.0003147735 New energy: -10089.7041315520 LBFGS step = 0.000314774 Function value and RMS = -10089.7041315520 0.0001374175 after 4016 LBFGS steps Proposed step size: 0.0004090116 New energy: -10089.7041316619 LBFGS step = 0.000409012 Function value and RMS = -10089.7041316619 0.0001732042 after 4017 LBFGS steps Proposed step size: 0.0005474001 New energy: -10089.7041318165 LBFGS step = 0.000547400 Function value and RMS = -10089.7041318165 0.0001955332 after 4018 LBFGS steps Proposed step size: 0.0009987448 New energy: -10089.7041315809 LBFGS step = 0.000998745 Function value and RMS = -10089.7041315809 0.0008154941 after 4019 LBFGS steps Proposed step size: 0.0002133798 New energy: -10089.7041320410 LBFGS step = 0.000213380 Function value and RMS = -10089.7041320410 0.0001623573 after 4020 LBFGS steps Proposed step size: 0.0000597842 New energy: -10089.7041321583 LBFGS step = 0.000059784 Function value and RMS = -10089.7041321583 0.0001191492 after 4021 LBFGS steps Proposed step size: 0.0001021690 New energy: -10089.7041321294 LBFGS step = 0.000102169 Function value and RMS = -10089.7041321294 0.0001563098 after 4022 LBFGS steps Proposed step size: 0.0003205144 New energy: -10089.7041322822 LBFGS step = 0.000320514 Function value and RMS = -10089.7041322822 0.0001918964 after 4023 LBFGS steps Proposed step size: 0.0009143921 New energy: -10089.7041323530 LBFGS step = 0.000914392 Function value and RMS = -10089.7041323530 0.0004177134 after 4024 LBFGS steps Proposed step size: 0.0000814988 New energy: -10089.7041324712 LBFGS step = 0.000081499 Function value and RMS = -10089.7041324712 0.0001412951 after 4025 LBFGS steps Proposed step size: 0.0001171471 New energy: -10089.7041326314 LBFGS step = 0.000117147 Function value and RMS = -10089.7041326314 0.0001469849 after 4026 LBFGS steps Proposed step size: 0.0003116523 New energy: -10089.7041327208 LBFGS step = 0.000311652 Function value and RMS = -10089.7041327208 0.0001972913 after 4027 LBFGS steps Proposed step size: 0.0005862086 New energy: -10089.7041327385 LBFGS step = 0.000586209 Function value and RMS = -10089.7041327385 0.0004607920 after 4028 LBFGS steps Proposed step size: 0.0002010974 New energy: -10089.7041329229 LBFGS step = 0.000201097 Function value and RMS = -10089.7041329229 0.0001854685 after 4029 LBFGS steps Proposed step size: 0.0001352653 New energy: -10089.7041329956 LBFGS step = 0.000135265 Function value and RMS = -10089.7041329956 0.0001340404 after 4030 LBFGS steps Proposed step size: 0.0002159598 New energy: -10089.7041330710 LBFGS step = 0.000215960 Function value and RMS = -10089.7041330710 0.0001666630 after 4031 LBFGS steps Proposed step size: 0.0004165209 New energy: -10089.7041333104 LBFGS step = 0.000416521 Function value and RMS = -10089.7041333104 0.0002021646 after 4032 LBFGS steps Proposed step size: 0.0009231216 New energy: -10089.7041331921 LBFGS step = 0.000923122 Function value and RMS = -10089.7041331921 0.0006083596 after 4033 LBFGS steps Proposed step size: 0.0000872032 New energy: -10089.7041334966 LBFGS step = 0.000087203 Function value and RMS = -10089.7041334966 0.0001485984 after 4034 LBFGS steps Proposed step size: 0.0000230103 New energy: -10089.7041335255 LBFGS step = 0.000023010 Function value and RMS = -10089.7041335255 0.0001230458 after 4035 LBFGS steps Proposed step size: 0.0002119719 New energy: -10089.7041336196 LBFGS step = 0.000211972 Function value and RMS = -10089.7041336196 0.0001638620 after 4036 LBFGS steps Proposed step size: 0.0003983474 New energy: -10089.7041337760 LBFGS step = 0.000398347 Function value and RMS = -10089.7041337760 0.0002386069 after 4037 LBFGS steps Proposed step size: 0.0007856818 New energy: -10089.7041338626 LBFGS step = 0.000785682 Function value and RMS = -10089.7041338626 0.0002897262 after 4038 LBFGS steps Proposed step size: 0.0001301013 New energy: -10089.7041339288 LBFGS step = 0.000130101 Function value and RMS = -10089.7041339288 0.0001427832 after 4039 LBFGS steps Proposed step size: 0.0001581237 New energy: -10089.7041341029 LBFGS step = 0.000158124 Function value and RMS = -10089.7041341029 0.0001702989 after 4040 LBFGS steps Proposed step size: 0.0002353442 New energy: -10089.7041341700 LBFGS step = 0.000235344 Function value and RMS = -10089.7041341700 0.0002014727 after 4041 LBFGS steps Proposed step size: 0.0007666688 New energy: -10089.7041342994 LBFGS step = 0.000766669 Function value and RMS = -10089.7041342994 0.0005131661 after 4042 LBFGS steps Proposed step size: 0.0001128764 New energy: -10089.7041344205 LBFGS step = 0.000112876 Function value and RMS = -10089.7041344205 0.0001652851 after 4043 LBFGS steps Proposed step size: 0.0000835983 New energy: -10089.7041345192 LBFGS step = 0.000083598 Function value and RMS = -10089.7041345192 0.0001433419 after 4044 LBFGS steps Proposed step size: 0.0002547504 New energy: -10089.7041346384 LBFGS step = 0.000254750 Function value and RMS = -10089.7041346384 0.0001797006 after 4045 LBFGS steps Proposed step size: 0.0004587679 New energy: -10089.7041347427 LBFGS step = 0.000458768 Function value and RMS = -10089.7041347427 0.0002424501 after 4046 LBFGS steps Proposed step size: 0.0008540368 New energy: -10089.7041348740 LBFGS step = 0.000854037 Function value and RMS = -10089.7041348740 0.0003541140 after 4047 LBFGS steps Proposed step size: 0.0000239042 New energy: -10089.7041350333 LBFGS step = 0.000023904 Function value and RMS = -10089.7041350333 0.0001431428 after 4048 LBFGS steps Proposed step size: 0.0000263608 New energy: -10089.7041350510 LBFGS step = 0.000026361 Function value and RMS = -10089.7041350510 0.0001475968 after 4049 LBFGS steps Proposed step size: 0.0001775139 New energy: -10089.7041352410 LBFGS step = 0.000177514 Function value and RMS = -10089.7041352410 0.0001837430 after 4050 LBFGS steps Proposed step size: 0.0005270469 New energy: -10089.7041351926 LBFGS step = 0.000527047 Function value and RMS = -10089.7041351926 0.0004420840 after 4051 LBFGS steps Proposed step size: 0.0002363128 New energy: -10089.7041354394 LBFGS step = 0.000236313 Function value and RMS = -10089.7041354394 0.0001653450 after 4052 LBFGS steps Proposed step size: 0.0001969751 New energy: -10089.7041354151 LBFGS step = 0.000196975 Function value and RMS = -10089.7041354151 0.0001273523 after 4053 LBFGS steps Proposed step size: 0.0002781675 New energy: -10089.7041355856 LBFGS step = 0.000278167 Function value and RMS = -10089.7041355856 0.0001597021 after 4054 LBFGS steps Proposed step size: 0.0004150580 New energy: -10089.7041356415 LBFGS step = 0.000415058 Function value and RMS = -10089.7041356415 0.0002409579 after 4055 LBFGS steps Proposed step size: 0.0005905450 New energy: -10089.7041358370 LBFGS step = 0.000590545 Function value and RMS = -10089.7041358370 0.0002271373 after 4056 LBFGS steps Proposed step size: 0.0001061760 New energy: -10089.7041359516 LBFGS step = 0.000106176 Function value and RMS = -10089.7041359516 0.0001435980 after 4057 LBFGS steps Proposed step size: 0.0000930715 New energy: -10089.7041359711 LBFGS step = 0.000093072 Function value and RMS = -10089.7041359711 0.0001702314 after 4058 LBFGS steps Proposed step size: 0.0001862218 New energy: -10089.7041361360 LBFGS step = 0.000186222 Function value and RMS = -10089.7041361360 0.0002364579 after 4059 LBFGS steps Proposed step size: 0.0003538087 New energy: -10089.7041362859 LBFGS step = 0.000353809 Function value and RMS = -10089.7041362859 0.0001845114 after 4060 LBFGS steps Proposed step size: 0.0006381760 New energy: -10089.7041364005 LBFGS step = 0.000638176 Function value and RMS = -10089.7041364005 0.0002845827 after 4061 LBFGS steps Proposed step size: 0.0003603910 New energy: -10089.7041363884 LBFGS step = 0.000360391 Function value and RMS = -10089.7041363884 0.0001625329 after 4062 LBFGS steps Proposed step size: 0.0000914997 New energy: -10089.7041365895 LBFGS step = 0.000091500 Function value and RMS = -10089.7041365895 0.0001579483 after 4063 LBFGS steps Proposed step size: 0.0003773235 New energy: -10089.7041367060 LBFGS step = 0.000377324 Function value and RMS = -10089.7041367060 0.0002766056 after 4064 LBFGS steps Proposed step size: 0.0004155998 New energy: -10089.7041367637 LBFGS step = 0.000415600 Function value and RMS = -10089.7041367637 0.0002890808 after 4065 LBFGS steps Proposed step size: 0.0000106898 New energy: -10089.7041368764 LBFGS step = 0.000010690 Function value and RMS = -10089.7041368764 0.0001508145 after 4066 LBFGS steps Proposed step size: 0.0001743515 New energy: -10089.7041369537 LBFGS step = 0.000174352 Function value and RMS = -10089.7041369537 0.0001358307 after 4067 LBFGS steps Proposed step size: 0.0002847221 New energy: -10089.7041370459 LBFGS step = 0.000284722 Function value and RMS = -10089.7041370459 0.0001704039 after 4068 LBFGS steps Proposed step size: 0.0006262150 New energy: -10089.7041371269 LBFGS step = 0.000626215 Function value and RMS = -10089.7041371269 0.0003998073 after 4069 LBFGS steps Proposed step size: 0.0003779280 New energy: -10089.7041372051 LBFGS step = 0.000377928 Function value and RMS = -10089.7041372051 0.0001591177 after 4070 LBFGS steps Proposed step size: 0.0001090583 New energy: -10089.7041373113 LBFGS step = 0.000109058 Function value and RMS = -10089.7041373113 0.0001272019 after 4071 LBFGS steps Proposed step size: 0.0002267893 New energy: -10089.7041374762 LBFGS step = 0.000226789 Function value and RMS = -10089.7041374762 0.0001707284 after 4072 LBFGS steps Proposed step size: 0.0004161712 New energy: -10089.7041375227 LBFGS step = 0.000416171 Function value and RMS = -10089.7041375227 0.0003020742 after 4073 LBFGS steps Proposed step size: 0.0002521314 New energy: -10089.7041376587 LBFGS step = 0.000252131 Function value and RMS = -10089.7041376587 0.0001826679 after 4074 LBFGS steps Proposed step size: 0.0003326281 New energy: -10089.7041378031 LBFGS step = 0.000332628 Function value and RMS = -10089.7041378031 0.0001423164 after 4075 LBFGS steps Proposed step size: 0.0003465582 New energy: -10089.7041378589 LBFGS step = 0.000346558 Function value and RMS = -10089.7041378589 0.0002160318 after 4076 LBFGS steps Proposed step size: 0.0004128467 New energy: -10089.7041380042 LBFGS step = 0.000412847 Function value and RMS = -10089.7041380042 0.0001979248 after 4077 LBFGS steps Proposed step size: 0.0003977435 New energy: -10089.7041380564 LBFGS step = 0.000397743 Function value and RMS = -10089.7041380564 0.0001703939 after 4078 LBFGS steps Proposed step size: 0.0007154982 New energy: -10089.7041382110 LBFGS step = 0.000715498 Function value and RMS = -10089.7041382110 0.0003998634 after 4079 LBFGS steps Proposed step size: 0.0000134736 New energy: -10089.7041383050 LBFGS step = 0.000013474 Function value and RMS = -10089.7041383050 0.0001627579 after 4080 LBFGS steps Proposed step size: 0.0000109230 New energy: -10089.7041383134 LBFGS step = 0.000010923 Function value and RMS = -10089.7041383134 0.0001457717 after 4081 LBFGS steps Proposed step size: 0.0002750736 New energy: -10089.7041385369 LBFGS step = 0.000275074 Function value and RMS = -10089.7041385369 0.0001833872 after 4082 LBFGS steps Proposed step size: 0.0005587100 New energy: -10089.7041386208 LBFGS step = 0.000558710 Function value and RMS = -10089.7041386208 0.0003927585 after 4083 LBFGS steps Proposed step size: 0.0002256498 New energy: -10089.7041387130 LBFGS step = 0.000225650 Function value and RMS = -10089.7041387130 0.0001770627 after 4084 LBFGS steps Proposed step size: 0.0003100727 New energy: -10089.7041388229 LBFGS step = 0.000310073 Function value and RMS = -10089.7041388229 0.0001310043 after 4085 LBFGS steps Proposed step size: 0.0003330415 New energy: -10089.7041389020 LBFGS step = 0.000333041 Function value and RMS = -10089.7041389020 0.0001641483 after 4086 LBFGS steps Proposed step size: 0.0004728874 New energy: -10089.7041389514 LBFGS step = 0.000472887 Function value and RMS = -10089.7041389514 0.0001986069 after 4087 LBFGS steps Proposed step size: 0.0010358145 New energy: -10089.7041389151 LBFGS step = 0.001035814 Function value and RMS = -10089.7041389151 0.0007034451 after 4088 LBFGS steps Proposed step size: 0.0002989481 New energy: -10089.7041392038 LBFGS step = 0.000298948 Function value and RMS = -10089.7041392038 0.0001535986 after 4089 LBFGS steps Proposed step size: 0.0000524571 New energy: -10089.7041392811 LBFGS step = 0.000052457 Function value and RMS = -10089.7041392811 0.0001212305 after 4090 LBFGS steps Proposed step size: 0.0001427851 New energy: -10089.7041394059 LBFGS step = 0.000142785 Function value and RMS = -10089.7041394059 0.0001603115 after 4091 LBFGS steps Proposed step size: 0.0003929539 New energy: -10089.7041394971 LBFGS step = 0.000392954 Function value and RMS = -10089.7041394971 0.0002203720 after 4092 LBFGS steps Proposed step size: 0.0009207252 New energy: -10089.7041395977 LBFGS step = 0.000920725 Function value and RMS = -10089.7041395977 0.0003050167 after 4093 LBFGS steps Proposed step size: 0.0001239147 New energy: -10089.7041397374 LBFGS step = 0.000123915 Function value and RMS = -10089.7041397374 0.0001284428 after 4094 LBFGS steps Proposed step size: 0.0001516764 New energy: -10089.7041397495 LBFGS step = 0.000151676 Function value and RMS = -10089.7041397495 0.0001435198 after 4095 LBFGS steps Proposed step size: 0.0002553455 New energy: -10089.7041398725 LBFGS step = 0.000255346 Function value and RMS = -10089.7041398725 0.0001744534 after 4096 LBFGS steps Proposed step size: 0.0006426843 New energy: -10089.7041398594 LBFGS step = 0.000642684 Function value and RMS = -10089.7041398594 0.0004797429 after 4097 LBFGS steps Proposed step size: 0.0000774259 New energy: -10089.7041400783 LBFGS step = 0.000077426 Function value and RMS = -10089.7041400783 0.0001527298 after 4098 LBFGS steps Proposed step size: 0.0000646279 New energy: -10089.7041401071 LBFGS step = 0.000064628 Function value and RMS = -10089.7041401071 0.0001211633 after 4099 LBFGS steps Proposed step size: 0.0002249512 New energy: -10089.7041401379 LBFGS step = 0.000224951 Function value and RMS = -10089.7041401379 0.0001611950 after 4100 LBFGS steps Proposed step size: 0.0004202529 New energy: -10089.7041402860 LBFGS step = 0.000420253 Function value and RMS = -10089.7041402860 0.0001914407 after 4101 LBFGS steps Proposed step size: 0.0009544986 New energy: -10089.7041402562 LBFGS step = 0.000954499 Function value and RMS = -10089.7041402562 0.0006095509 after 4102 LBFGS steps Proposed step size: 0.0000448313 New energy: -10089.7041404974 LBFGS step = 0.000044831 Function value and RMS = -10089.7041404974 0.0001478790 after 4103 LBFGS steps Proposed step size: 0.0000305126 New energy: -10089.7041406194 LBFGS step = 0.000030513 Function value and RMS = -10089.7041406194 0.0001144756 after 4104 LBFGS steps Proposed step size: 0.0002323654 New energy: -10089.7041406007 LBFGS step = 0.000232365 Function value and RMS = -10089.7041406007 0.0001581211 after 4105 LBFGS steps Proposed step size: 0.0003760991 New energy: -10089.7041407805 LBFGS step = 0.000376099 Function value and RMS = -10089.7041407805 0.0002212940 after 4106 LBFGS steps Proposed step size: 0.0007574447 New energy: -10089.7041408652 LBFGS step = 0.000757445 Function value and RMS = -10089.7041408652 0.0002655722 after 4107 LBFGS steps Proposed step size: 0.0001255815 New energy: -10089.7041409807 LBFGS step = 0.000125582 Function value and RMS = -10089.7041409807 0.0001331269 after 4108 LBFGS steps Proposed step size: 0.0001511358 New energy: -10089.7041410496 LBFGS step = 0.000151136 Function value and RMS = -10089.7041410496 0.0001519669 after 4109 LBFGS steps Proposed step size: 0.0002058261 New energy: -10089.7041411372 LBFGS step = 0.000205826 Function value and RMS = -10089.7041411372 0.0001807408 after 4110 LBFGS steps Proposed step size: 0.0006459456 New energy: -10089.7041412024 LBFGS step = 0.000645946 Function value and RMS = -10089.7041412024 0.0003789986 after 4111 LBFGS steps Proposed step size: 0.0001875730 New energy: -10089.7041413216 LBFGS step = 0.000187573 Function value and RMS = -10089.7041413216 0.0001466177 after 4112 LBFGS steps Proposed step size: 0.0001128757 New energy: -10089.7041413467 LBFGS step = 0.000112876 Function value and RMS = -10089.7041413467 0.0001360655 after 4113 LBFGS steps Proposed step size: 0.0002507251 New energy: -10089.7041414920 LBFGS step = 0.000250725 Function value and RMS = -10089.7041414920 0.0001674265 after 4114 LBFGS steps Proposed step size: 0.0004585512 New energy: -10089.7041415358 LBFGS step = 0.000458551 Function value and RMS = -10089.7041415358 0.0002399169 after 4115 LBFGS steps Proposed step size: 0.0007241343 New energy: -10089.7041416727 LBFGS step = 0.000724134 Function value and RMS = -10089.7041416727 0.0002718869 after 4116 LBFGS steps Proposed step size: 0.0000156208 New energy: -10089.7041417416 LBFGS step = 0.000015621 Function value and RMS = -10089.7041417416 0.0001320001 after 4117 LBFGS steps Proposed step size: 0.0000597411 New energy: -10089.7041418422 LBFGS step = 0.000059741 Function value and RMS = -10089.7041418422 0.0001553971 after 4118 LBFGS steps Proposed step size: 0.0001892953 New energy: -10089.7041418776 LBFGS step = 0.000189295 Function value and RMS = -10089.7041418776 0.0001869810 after 4119 LBFGS steps Proposed step size: 0.0006564750 New energy: -10089.7041420098 LBFGS step = 0.000656475 Function value and RMS = -10089.7041420098 0.0004539770 after 4120 LBFGS steps Proposed step size: 0.0002901275 New energy: -10089.7041422026 LBFGS step = 0.000290128 Function value and RMS = -10089.7041422026 0.0001638429 after 4121 LBFGS steps Proposed step size: 0.0001915538 New energy: -10089.7041422501 LBFGS step = 0.000191554 Function value and RMS = -10089.7041422501 0.0001349896 after 4122 LBFGS steps Proposed step size: 0.0003529470 New energy: -10089.7041422930 LBFGS step = 0.000352947 Function value and RMS = -10089.7041422930 0.0001770385 after 4123 LBFGS steps Proposed step size: 0.0004927670 New energy: -10089.7041424932 LBFGS step = 0.000492767 Function value and RMS = -10089.7041424932 0.0002694659 after 4124 LBFGS steps Proposed step size: 0.0005061310 New energy: -10089.7041425966 LBFGS step = 0.000506131 Function value and RMS = -10089.7041425966 0.0001738745 after 4125 LBFGS steps Proposed step size: 0.0001586116 New energy: -10089.7041427353 LBFGS step = 0.000158612 Function value and RMS = -10089.7041427353 0.0001311621 after 4126 LBFGS steps Proposed step size: 0.0002340541 New energy: -10089.7041428294 LBFGS step = 0.000234054 Function value and RMS = -10089.7041428294 0.0002262155 after 4127 LBFGS steps Proposed step size: 0.0001906274 New energy: -10089.7041428098 LBFGS step = 0.000190627 Function value and RMS = -10089.7041428098 0.0002114991 after 4128 LBFGS steps Proposed step size: 0.0002113975 New energy: -10089.7041429114 LBFGS step = 0.000211398 Function value and RMS = -10089.7041429114 0.0001742160 after 4129 LBFGS steps Proposed step size: 0.0006761997 New energy: -10089.7041431153 LBFGS step = 0.000676200 Function value and RMS = -10089.7041431153 0.0002424158 after 4130 LBFGS steps Proposed step size: 0.0003962499 New energy: -10089.7041431712 LBFGS step = 0.000396250 Function value and RMS = -10089.7041431712 0.0002432919 after 4131 LBFGS steps Proposed step size: 0.0000376279 New energy: -10089.7041432317 LBFGS step = 0.000037628 Function value and RMS = -10089.7041432317 0.0001693084 after 4132 LBFGS steps Proposed step size: 0.0002914049 New energy: -10089.7041433938 LBFGS step = 0.000291405 Function value and RMS = -10089.7041433938 0.0001451915 after 4133 LBFGS steps Proposed step size: 0.0002343701 New energy: -10089.7041433239 LBFGS step = 0.000234370 Function value and RMS = -10089.7041433239 0.0001745077 after 4134 LBFGS steps Proposed step size: 0.0006360175 New energy: -10089.7041433835 LBFGS step = 0.000636017 Function value and RMS = -10089.7041433835 0.0001822715 after 4135 LBFGS steps Proposed step size: 0.0003687525 New energy: -10089.7041435456 LBFGS step = 0.000368752 Function value and RMS = -10089.7041435456 0.0002717829 after 4136 LBFGS steps Proposed step size: 0.0000763253 New energy: -10089.7041435456 LBFGS step = 0.000076325 Function value and RMS = -10089.7041435456 0.0001638904 after 4137 LBFGS steps Proposed step size: 0.0001351909 New energy: -10089.7041436788 LBFGS step = 0.000135191 Function value and RMS = -10089.7041436788 0.0001323432 after 4138 LBFGS steps Proposed step size: 0.0002412630 New energy: -10089.7041437747 LBFGS step = 0.000241263 Function value and RMS = -10089.7041437747 0.0001584668 after 4139 LBFGS steps Proposed step size: 0.0006104150 New energy: -10089.7041438129 LBFGS step = 0.000610415 Function value and RMS = -10089.7041438129 0.0003325144 after 4140 LBFGS steps Proposed step size: 0.0001692334 New energy: -10089.7041439712 LBFGS step = 0.000169233 Function value and RMS = -10089.7041439712 0.0001508621 after 4141 LBFGS steps Proposed step size: 0.0001080725 New energy: -10089.7041439833 LBFGS step = 0.000108072 Function value and RMS = -10089.7041439833 0.0001386736 after 4142 LBFGS steps Proposed step size: 0.0002723243 New energy: -10089.7041440550 LBFGS step = 0.000272324 Function value and RMS = -10089.7041440550 0.0001781649 after 4143 LBFGS steps Proposed step size: 0.0004705502 New energy: -10089.7041442078 LBFGS step = 0.000470550 Function value and RMS = -10089.7041442078 0.0003507654 after 4144 LBFGS steps Proposed step size: 0.0002042685 New energy: -10089.7041443242 LBFGS step = 0.000204269 Function value and RMS = -10089.7041443242 0.0001635325 after 4145 LBFGS steps Proposed step size: 0.0001899454 New energy: -10089.7041443847 LBFGS step = 0.000189945 Function value and RMS = -10089.7041443847 0.0001259896 after 4146 LBFGS steps Proposed step size: 0.0002194589 New energy: -10089.7041444667 LBFGS step = 0.000219459 Function value and RMS = -10089.7041444667 0.0001492389 after 4147 LBFGS steps Proposed step size: 0.0004064347 New energy: -10089.7041445533 LBFGS step = 0.000406435 Function value and RMS = -10089.7041445533 0.0002240537 after 4148 LBFGS steps Proposed step size: 0.0005672457 New energy: -10089.7041446278 LBFGS step = 0.000567246 Function value and RMS = -10089.7041446278 0.0002240971 after 4149 LBFGS steps Proposed step size: 0.0000216899 New energy: -10089.7041447386 LBFGS step = 0.000021690 Function value and RMS = -10089.7041447386 0.0001208947 after 4150 LBFGS steps Proposed step size: 0.0000716968 New energy: -10089.7041448187 LBFGS step = 0.000071697 Function value and RMS = -10089.7041448187 0.0001419174 after 4151 LBFGS steps Proposed step size: 0.0001852523 New energy: -10089.7041448355 LBFGS step = 0.000185252 Function value and RMS = -10089.7041448355 0.0001756469 after 4152 LBFGS steps Proposed step size: 0.0005534687 New energy: -10089.7041448886 LBFGS step = 0.000553469 Function value and RMS = -10089.7041448886 0.0002602405 after 4153 LBFGS steps Proposed step size: 0.0002067712 New energy: -10089.7041449845 LBFGS step = 0.000206771 Function value and RMS = -10089.7041449845 0.0001290992 after 4154 LBFGS steps Proposed step size: 0.0001461331 New energy: -10089.7041451102 LBFGS step = 0.000146133 Function value and RMS = -10089.7041451102 0.0001317507 after 4155 LBFGS steps Proposed step size: 0.0002588888 New energy: -10089.7041451950 LBFGS step = 0.000258889 Function value and RMS = -10089.7041451950 0.0001616750 after 4156 LBFGS steps Proposed step size: 0.0005103866 New energy: -10089.7041452229 LBFGS step = 0.000510387 Function value and RMS = -10089.7041452229 0.0003535759 after 4157 LBFGS steps Proposed step size: 0.0000555999 New energy: -10089.7041452872 LBFGS step = 0.000055600 Function value and RMS = -10089.7041452872 0.0001400492 after 4158 LBFGS steps Proposed step size: 0.0000761904 New energy: -10089.7041453347 LBFGS step = 0.000076190 Function value and RMS = -10089.7041453347 0.0001109287 after 4159 LBFGS steps Proposed step size: 0.0001604445 New energy: -10089.7041454213 LBFGS step = 0.000160445 Function value and RMS = -10089.7041454213 0.0001410127 after 4160 LBFGS steps Proposed step size: 0.0003392803 New energy: -10089.7041454520 LBFGS step = 0.000339280 Function value and RMS = -10089.7041454520 0.0001619173 after 4161 LBFGS steps Proposed step size: 0.0008566530 New energy: -10089.7041453952 LBFGS step = 0.000856653 Function value and RMS = -10089.7041453952 0.0005908045 after 4162 LBFGS steps Proposed step size: 0.0001251787 New energy: -10089.7041455768 LBFGS step = 0.000125179 Function value and RMS = -10089.7041455768 0.0001316382 after 4163 LBFGS steps Proposed step size: 0.0000289618 New energy: -10089.7041456047 LBFGS step = 0.000028962 Function value and RMS = -10089.7041456047 0.0001025930 after 4164 LBFGS steps Proposed step size: 0.0002373456 New energy: -10089.7041457696 LBFGS step = 0.000237346 Function value and RMS = -10089.7041457696 0.0001429401 after 4165 LBFGS steps Proposed step size: 0.0003392953 New energy: -10089.7041458506 LBFGS step = 0.000339295 Function value and RMS = -10089.7041458506 0.0001857107 after 4166 LBFGS steps Proposed step size: 0.0009115194 New energy: -10089.7041459261 LBFGS step = 0.000911519 Function value and RMS = -10089.7041459261 0.0003563591 after 4167 LBFGS steps Proposed step size: 0.0000195161 New energy: -10089.7041459912 LBFGS step = 0.000019516 Function value and RMS = -10089.7041459912 0.0001295294 after 4168 LBFGS steps Proposed step size: 0.0000368261 New energy: -10089.7041460183 LBFGS step = 0.000036826 Function value and RMS = -10089.7041460183 0.0001327892 after 4169 LBFGS steps Proposed step size: 0.0002178689 New energy: -10089.7041461356 LBFGS step = 0.000217869 Function value and RMS = -10089.7041461356 0.0001650526 after 4170 LBFGS steps Proposed step size: 0.0005285305 New energy: -10089.7041462380 LBFGS step = 0.000528530 Function value and RMS = -10089.7041462380 0.0003839784 after 4171 LBFGS steps Proposed step size: 0.0003009603 New energy: -10089.7041463749 LBFGS step = 0.000300960 Function value and RMS = -10089.7041463749 0.0001547836 after 4172 LBFGS steps Proposed step size: 0.0002242190 New energy: -10089.7041464765 LBFGS step = 0.000224219 Function value and RMS = -10089.7041464765 0.0001152099 after 4173 LBFGS steps Proposed step size: 0.0002875235 New energy: -10089.7041464699 LBFGS step = 0.000287524 Function value and RMS = -10089.7041464699 0.0001459038 after 4174 LBFGS steps Proposed step size: 0.0003862761 New energy: -10089.7041466041 LBFGS step = 0.000386276 Function value and RMS = -10089.7041466041 0.0001793398 after 4175 LBFGS steps Proposed step size: 0.0008424986 New energy: -10089.7041465789 LBFGS step = 0.000842499 Function value and RMS = -10089.7041465789 0.0004553537 after 4176 LBFGS steps Proposed step size: 0.0001284903 New energy: -10089.7041466925 LBFGS step = 0.000128490 Function value and RMS = -10089.7041466925 0.0001232511 after 4177 LBFGS steps Proposed step size: 0.0000467578 New energy: -10089.7041466944 LBFGS step = 0.000046758 Function value and RMS = -10089.7041466944 0.0001079892 after 4178 LBFGS steps Proposed step size: 0.0001223418 New energy: -10089.7041468145 LBFGS step = 0.000122342 Function value and RMS = -10089.7041468145 0.0001452379 after 4179 LBFGS steps Proposed step size: 0.0003691090 New energy: -10089.7041469105 LBFGS step = 0.000369109 Function value and RMS = -10089.7041469105 0.0002664472 after 4180 LBFGS steps Proposed step size: 0.0003739108 New energy: -10089.7041470129 LBFGS step = 0.000373911 Function value and RMS = -10089.7041470129 0.0001456196 after 4181 LBFGS steps Proposed step size: 0.0003652438 New energy: -10089.7041471181 LBFGS step = 0.000365244 Function value and RMS = -10089.7041471181 0.0001189484 after 4182 LBFGS steps Proposed step size: 0.0004253727 New energy: -10089.7041471852 LBFGS step = 0.000425373 Function value and RMS = -10089.7041471852 0.0001714828 after 4183 LBFGS steps Proposed step size: 0.0004853995 New energy: -10089.7041472346 LBFGS step = 0.000485400 Function value and RMS = -10089.7041472346 0.0002378817 after 4184 LBFGS steps Proposed step size: 0.0001026906 New energy: -10089.7041472988 LBFGS step = 0.000102691 Function value and RMS = -10089.7041472988 0.0001451199 after 4185 LBFGS steps Proposed step size: 0.0001204396 New energy: -10089.7041474441 LBFGS step = 0.000120440 Function value and RMS = -10089.7041474441 0.0001269997 after 4186 LBFGS steps Proposed step size: 0.0001596805 New energy: -10089.7041475009 LBFGS step = 0.000159680 Function value and RMS = -10089.7041475009 0.0001569911 after 4187 LBFGS steps Proposed step size: 0.0004418353 New energy: -10089.7041475289 LBFGS step = 0.000441835 Function value and RMS = -10089.7041475289 0.0001678676 after 4188 LBFGS steps Proposed step size: 0.0003586901 New energy: -10089.7041475540 LBFGS step = 0.000358690 Function value and RMS = -10089.7041475540 0.0001873357 after 4189 LBFGS steps Proposed step size: 0.0002597033 New energy: -10089.7041476937 LBFGS step = 0.000259703 Function value and RMS = -10089.7041476937 0.0001427574 after 4190 LBFGS steps Proposed step size: 0.0002818987 New energy: -10089.7041477747 LBFGS step = 0.000281899 Function value and RMS = -10089.7041477747 0.0001421602 after 4191 LBFGS steps Proposed step size: 0.0002960709 New energy: -10089.7041478502 LBFGS step = 0.000296071 Function value and RMS = -10089.7041478502 0.0001994943 after 4192 LBFGS steps Proposed step size: 0.0003370775 New energy: -10089.7041480001 LBFGS step = 0.000337077 Function value and RMS = -10089.7041480001 0.0001600278 after 4193 LBFGS steps Proposed step size: 0.0002387343 New energy: -10089.7041480485 LBFGS step = 0.000238734 Function value and RMS = -10089.7041480485 0.0001414930 after 4194 LBFGS steps Proposed step size: 0.0003203258 New energy: -10089.7041481072 LBFGS step = 0.000320326 Function value and RMS = -10089.7041481072 0.0002091162 after 4195 LBFGS steps Proposed step size: 0.0002654471 New energy: -10089.7041482367 LBFGS step = 0.000265447 Function value and RMS = -10089.7041482367 0.0001588986 after 4196 LBFGS steps Proposed step size: 0.0002124833 New energy: -10089.7041482748 LBFGS step = 0.000212483 Function value and RMS = -10089.7041482748 0.0001364285 after 4197 LBFGS steps Proposed step size: 0.0004806194 New energy: -10089.7041482916 LBFGS step = 0.000480619 Function value and RMS = -10089.7041482916 0.0002193618 after 4198 LBFGS steps Proposed step size: 0.0003549125 New energy: -10089.7041484220 LBFGS step = 0.000354912 Function value and RMS = -10089.7041484220 0.0001993324 after 4199 LBFGS steps Proposed step size: 0.0000812713 New energy: -10089.7041484602 LBFGS step = 0.000081271 Function value and RMS = -10089.7041484602 0.0001453765 after 4200 LBFGS steps Proposed step size: 0.0003572789 New energy: -10089.7041485431 LBFGS step = 0.000357279 Function value and RMS = -10089.7041485431 0.0001610308 after 4201 LBFGS steps Proposed step size: 0.0002979546 New energy: -10089.7041486679 LBFGS step = 0.000297955 Function value and RMS = -10089.7041486679 0.0002497586 after 4202 LBFGS steps Proposed step size: 0.0001064155 New energy: -10089.7041486567 LBFGS step = 0.000106416 Function value and RMS = -10089.7041486567 0.0001651778 after 4203 LBFGS steps Proposed step size: 0.0004842783 New energy: -10089.7041488206 LBFGS step = 0.000484278 Function value and RMS = -10089.7041488206 0.0001372008 after 4204 LBFGS steps Proposed step size: 0.0002839158 New energy: -10089.7041489882 LBFGS step = 0.000283916 Function value and RMS = -10089.7041489882 0.0001445333 after 4205 LBFGS steps Proposed step size: 0.0008429588 New energy: -10089.7041488737 LBFGS step = 0.000842959 Function value and RMS = -10089.7041488737 0.0006598747 after 4206 LBFGS steps Proposed step size: 0.0000838557 New energy: -10089.7041490357 LBFGS step = 0.000083856 Function value and RMS = -10089.7041490357 0.0001423516 after 4207 LBFGS steps Proposed step size: 0.0000213214 New energy: -10089.7041491410 LBFGS step = 0.000021321 Function value and RMS = -10089.7041491410 0.0001009146 after 4208 LBFGS steps Proposed step size: 0.0001387182 New energy: -10089.7041492108 LBFGS step = 0.000138718 Function value and RMS = -10089.7041492108 0.0001285532 after 4209 LBFGS steps Proposed step size: 0.0002587528 New energy: -10089.7041493962 LBFGS step = 0.000258753 Function value and RMS = -10089.7041493962 0.0002236358 after 4210 LBFGS steps Proposed step size: 0.0004017070 New energy: -10089.7041493980 LBFGS step = 0.000401707 Function value and RMS = -10089.7041493980 0.0001589556 after 4211 LBFGS steps Proposed step size: 0.0003345920 New energy: -10089.7041494856 LBFGS step = 0.000334592 Function value and RMS = -10089.7041494856 0.0001412902 after 4212 LBFGS steps Proposed step size: 0.0005054129 New energy: -10089.7041495712 LBFGS step = 0.000505413 Function value and RMS = -10089.7041495712 0.0001736814 after 4213 LBFGS steps Proposed step size: 0.0001448355 New energy: -10089.7041496113 LBFGS step = 0.000144836 Function value and RMS = -10089.7041496113 0.0001531067 after 4214 LBFGS steps Proposed step size: 0.0002286629 New energy: -10089.7041497314 LBFGS step = 0.000228663 Function value and RMS = -10089.7041497314 0.0001466894 after 4215 LBFGS steps Proposed step size: 0.0003431000 New energy: -10089.7041497855 LBFGS step = 0.000343100 Function value and RMS = -10089.7041497855 0.0002545192 after 4216 LBFGS steps Proposed step size: 0.0001859972 New energy: -10089.7041498944 LBFGS step = 0.000185997 Function value and RMS = -10089.7041498944 0.0001373928 after 4217 LBFGS steps Proposed step size: 0.0002681960 New energy: -10089.7041499605 LBFGS step = 0.000268196 Function value and RMS = -10089.7041499605 0.0001358233 after 4218 LBFGS steps Proposed step size: 0.0003393744 New energy: -10089.7041500257 LBFGS step = 0.000339374 Function value and RMS = -10089.7041500257 0.0001660048 after 4219 LBFGS steps Proposed step size: 0.0005676537 New energy: -10089.7041500602 LBFGS step = 0.000567654 Function value and RMS = -10089.7041500602 0.0003685238 after 4220 LBFGS steps Proposed step size: 0.0001609289 New energy: -10089.7041502073 LBFGS step = 0.000160929 Function value and RMS = -10089.7041502073 0.0001563299 after 4221 LBFGS steps Proposed step size: 0.0001427893 New energy: -10089.7041502241 LBFGS step = 0.000142789 Function value and RMS = -10089.7041502241 0.0001217357 after 4222 LBFGS steps Proposed step size: 0.0002438236 New energy: -10089.7041503061 LBFGS step = 0.000243824 Function value and RMS = -10089.7041503061 0.0001566786 after 4223 LBFGS steps Proposed step size: 0.0004405596 New energy: -10089.7041504374 LBFGS step = 0.000440560 Function value and RMS = -10089.7041504374 0.0001847740 after 4224 LBFGS steps Proposed step size: 0.0010719178 New energy: -10089.7041504113 LBFGS step = 0.001071918 Function value and RMS = -10089.7041504113 0.0004591816 after 4225 LBFGS steps Proposed step size: 0.0001431995 New energy: -10089.7041506935 LBFGS step = 0.000143200 Function value and RMS = -10089.7041506935 0.0001201765 after 4226 LBFGS steps Proposed step size: 0.0000095159 New energy: -10089.7041506525 LBFGS step = 0.000009516 Function value and RMS = -10089.7041506525 0.0001118350 after 4227 LBFGS steps Proposed step size: 0.0002034520 New energy: -10089.7041507373 LBFGS step = 0.000203452 Function value and RMS = -10089.7041507373 0.0001440692 after 4228 LBFGS steps Proposed step size: 0.0004982466 New energy: -10089.7041508099 LBFGS step = 0.000498247 Function value and RMS = -10089.7041508099 0.0003494492 after 4229 LBFGS steps Proposed step size: 0.0002457922 New energy: -10089.7041509189 LBFGS step = 0.000245792 Function value and RMS = -10089.7041509189 0.0001466289 after 4230 LBFGS steps Proposed step size: 0.0002590270 New energy: -10089.7041509105 LBFGS step = 0.000259027 Function value and RMS = -10089.7041509105 0.0001115599 after 4231 LBFGS steps Proposed step size: 0.0002939876 New energy: -10089.7041510679 LBFGS step = 0.000293988 Function value and RMS = -10089.7041510679 0.0001313410 after 4232 LBFGS steps Proposed step size: 0.0004262260 New energy: -10089.7041511144 LBFGS step = 0.000426226 Function value and RMS = -10089.7041511144 0.0001876562 after 4233 LBFGS steps Proposed step size: 0.0006948769 New energy: -10089.7041511275 LBFGS step = 0.000694877 Function value and RMS = -10089.7041511275 0.0002408566 after 4234 LBFGS steps Proposed step size: 0.0000506815 New energy: -10089.7041512309 LBFGS step = 0.000050682 Function value and RMS = -10089.7041512309 0.0001142328 after 4235 LBFGS steps Proposed step size: 0.0000475107 New energy: -10089.7041513072 LBFGS step = 0.000047511 Function value and RMS = -10089.7041513072 0.0001250564 after 4236 LBFGS steps Proposed step size: 0.0001271755 New energy: -10089.7041513249 LBFGS step = 0.000127176 Function value and RMS = -10089.7041513249 0.0001548053 after 4237 LBFGS steps Proposed step size: 0.0005221259 New energy: -10089.7041514115 LBFGS step = 0.000522126 Function value and RMS = -10089.7041514115 0.0003210718 after 4238 LBFGS steps Proposed step size: 0.0002061231 New energy: -10089.7041515531 LBFGS step = 0.000206123 Function value and RMS = -10089.7041515531 0.0001212495 after 4239 LBFGS steps Proposed step size: 0.0002073056 New energy: -10089.7041515186 LBFGS step = 0.000207306 Function value and RMS = -10089.7041515186 0.0001142180 after 4240 LBFGS steps Proposed step size: 0.0002864949 New energy: -10089.7041516155 LBFGS step = 0.000286495 Function value and RMS = -10089.7041516155 0.0001391299 after 4241 LBFGS steps Proposed step size: 0.0004565889 New energy: -10089.7041516928 LBFGS step = 0.000456589 Function value and RMS = -10089.7041516928 0.0002331716 after 4242 LBFGS steps Proposed step size: 0.0004981717 New energy: -10089.7041517198 LBFGS step = 0.000498172 Function value and RMS = -10089.7041517198 0.0001769254 after 4243 LBFGS steps Proposed step size: 0.0000255406 New energy: -10089.7041518670 LBFGS step = 0.000025541 Function value and RMS = -10089.7041518670 0.0001141749 after 4244 LBFGS steps Proposed step size: 0.0000404836 New energy: -10089.7041519927 LBFGS step = 0.000040484 Function value and RMS = -10089.7041519927 0.0001496283 after 4245 LBFGS steps Proposed step size: 0.0002178519 New energy: -10089.7041519899 LBFGS step = 0.000217852 Function value and RMS = -10089.7041519899 0.0002195691 after 4246 LBFGS steps Proposed step size: 0.0002910045 New energy: -10089.7041520346 LBFGS step = 0.000291004 Function value and RMS = -10089.7041520346 0.0001677703 after 4247 LBFGS steps Proposed step size: 0.0006905644 New energy: -10089.7041520923 LBFGS step = 0.000690564 Function value and RMS = -10089.7041520923 0.0002128368 after 4248 LBFGS steps Proposed step size: 0.0003890664 New energy: -10089.7041522637 LBFGS step = 0.000389066 Function value and RMS = -10089.7041522637 0.0001712902 after 4249 LBFGS steps Proposed step size: 0.0000350773 New energy: -10089.7041523056 LBFGS step = 0.000035077 Function value and RMS = -10089.7041523056 0.0001282029 after 4250 LBFGS steps Proposed step size: 0.0000663117 New energy: -10089.7041523783 LBFGS step = 0.000066312 Function value and RMS = -10089.7041523783 0.0001190869 after 4251 LBFGS steps Proposed step size: 0.0002218824 New energy: -10089.7041524407 LBFGS step = 0.000221882 Function value and RMS = -10089.7041524407 0.0002106253 after 4252 LBFGS steps Proposed step size: 0.0001401811 New energy: -10089.7041524779 LBFGS step = 0.000140181 Function value and RMS = -10089.7041524779 0.0001442980 after 4253 LBFGS steps Proposed step size: 0.0004462683 New energy: -10089.7041524965 LBFGS step = 0.000446268 Function value and RMS = -10089.7041524965 0.0001148352 after 4254 LBFGS steps Proposed step size: 0.0002397444 New energy: -10089.7041525813 LBFGS step = 0.000239744 Function value and RMS = -10089.7041525813 0.0001478597 after 4255 LBFGS steps Proposed step size: 0.0003771659 New energy: -10089.7041526632 LBFGS step = 0.000377166 Function value and RMS = -10089.7041526632 0.0001336393 after 4256 LBFGS steps Proposed step size: 0.0002006524 New energy: -10089.7041526651 LBFGS step = 0.000200652 Function value and RMS = -10089.7041526651 0.0001945717 after 4257 LBFGS steps Proposed step size: 0.0001563381 New energy: -10089.7041528197 LBFGS step = 0.000156338 Function value and RMS = -10089.7041528197 0.0001275165 after 4258 LBFGS steps Proposed step size: 0.0000884803 New energy: -10089.7041528095 LBFGS step = 0.000088480 Function value and RMS = -10089.7041528095 0.0001192740 after 4259 LBFGS steps Proposed step size: 0.0002117408 New energy: -10089.7041529091 LBFGS step = 0.000211741 Function value and RMS = -10089.7041529091 0.0001831970 after 4260 LBFGS steps Proposed step size: 0.0002603055 New energy: -10089.7041529762 LBFGS step = 0.000260306 Function value and RMS = -10089.7041529762 0.0001284712 after 4261 LBFGS steps Proposed step size: 0.0002652267 New energy: -10089.7041529873 LBFGS step = 0.000265227 Function value and RMS = -10089.7041529873 0.0001191122 after 4262 LBFGS steps Proposed step size: 0.0004011249 New energy: -10089.7041530879 LBFGS step = 0.000401125 Function value and RMS = -10089.7041530879 0.0002159163 after 4263 LBFGS steps Proposed step size: 0.0001465297 New energy: -10089.7041531587 LBFGS step = 0.000146530 Function value and RMS = -10089.7041531587 0.0001280876 after 4264 LBFGS steps Proposed step size: 0.0000629409 New energy: -10089.7041532276 LBFGS step = 0.000062941 Function value and RMS = -10089.7041532276 0.0001226876 after 4265 LBFGS steps Proposed step size: 0.0001665213 New energy: -10089.7041532770 LBFGS step = 0.000166521 Function value and RMS = -10089.7041532770 0.0001524568 after 4266 LBFGS steps Proposed step size: 0.0003827004 New energy: -10089.7041533347 LBFGS step = 0.000382700 Function value and RMS = -10089.7041533347 0.0003249769 after 4267 LBFGS steps Proposed step size: 0.0000423166 New energy: -10089.7041533347 LBFGS step = 0.000042317 Function value and RMS = -10089.7041533347 0.0001328659 after 4268 LBFGS steps Proposed step size: 0.0001458765 New energy: -10089.7041534781 LBFGS step = 0.000145876 Function value and RMS = -10089.7041534781 0.0001066226 after 4269 LBFGS steps Proposed step size: 0.0002589985 New energy: -10089.7041534884 LBFGS step = 0.000258999 Function value and RMS = -10089.7041534884 0.0001372031 after 4270 LBFGS steps Proposed step size: 0.0003330371 New energy: -10089.7041535722 LBFGS step = 0.000333037 Function value and RMS = -10089.7041535722 0.0001485692 after 4271 LBFGS steps Proposed step size: 0.0008882414 New energy: -10089.7041534921 LBFGS step = 0.000888241 Function value and RMS = -10089.7041534921 0.0007136804 after 4272 LBFGS steps Proposed step size: 0.0002308901 New energy: -10089.7041537454 LBFGS step = 0.000230890 Function value and RMS = -10089.7041537454 0.0001238433 after 4273 LBFGS steps Proposed step size: 0.0000211466 New energy: -10089.7041537752 LBFGS step = 0.000021147 Function value and RMS = -10089.7041537752 0.0000919147 after 4274 LBFGS steps Proposed step size: 0.0001508689 New energy: -10089.7041538302 LBFGS step = 0.000150869 Function value and RMS = -10089.7041538302 0.0001122796 after 4275 LBFGS steps Proposed step size: 0.0002716103 New energy: -10089.7041539038 LBFGS step = 0.000271610 Function value and RMS = -10089.7041539038 0.0001425169 after 4276 LBFGS steps Proposed step size: 0.0007695822 New energy: -10089.7041538609 LBFGS step = 0.000769582 Function value and RMS = -10089.7041538609 0.0003703312 after 4277 LBFGS steps Proposed step size: 0.0000944264 New energy: -10089.7041539745 LBFGS step = 0.000094426 Function value and RMS = -10089.7041539745 0.0001013796 after 4278 LBFGS steps Proposed step size: 0.0000136837 New energy: -10089.7041540779 LBFGS step = 0.000013684 Function value and RMS = -10089.7041540779 0.0000960329 after 4279 LBFGS steps Proposed step size: 0.0001584558 New energy: -10089.7041540537 LBFGS step = 0.000158456 Function value and RMS = -10089.7041540537 0.0001305780 after 4280 LBFGS steps Proposed step size: 0.0003320293 New energy: -10089.7041541552 LBFGS step = 0.000332029 Function value and RMS = -10089.7041541552 0.0003377470 after 4281 LBFGS steps Proposed step size: 0.0001389532 New energy: -10089.7041541757 LBFGS step = 0.000138953 Function value and RMS = -10089.7041541757 0.0001320118 after 4282 LBFGS steps Proposed step size: 0.0001449383 New energy: -10089.7041543089 LBFGS step = 0.000144938 Function value and RMS = -10089.7041543089 0.0000983049 after 4283 LBFGS steps Proposed step size: 0.0002103509 New energy: -10089.7041544123 LBFGS step = 0.000210351 Function value and RMS = -10089.7041544123 0.0001215599 after 4284 LBFGS steps Proposed step size: 0.0003081687 New energy: -10089.7041544849 LBFGS step = 0.000308169 Function value and RMS = -10089.7041544849 0.0001427225 after 4285 LBFGS steps Proposed step size: 0.0006915770 New energy: -10089.7041543880 LBFGS step = 0.000691577 Function value and RMS = -10089.7041543880 0.0004925092 after 4286 LBFGS steps Proposed step size: 0.0001598933 New energy: -10089.7041545361 LBFGS step = 0.000159893 Function value and RMS = -10089.7041545361 0.0001130587 after 4287 LBFGS steps Proposed step size: 0.0000272425 New energy: -10089.7041545948 LBFGS step = 0.000027243 Function value and RMS = -10089.7041545948 0.0000917808 after 4288 LBFGS steps Proposed step size: 0.0000968705 New energy: -10089.7041546479 LBFGS step = 0.000096871 Function value and RMS = -10089.7041546479 0.0001252523 after 4289 LBFGS steps Proposed step size: 0.0002627190 New energy: -10089.7041547187 LBFGS step = 0.000262719 Function value and RMS = -10089.7041547187 0.0001716195 after 4290 LBFGS steps Proposed step size: 0.0006665960 New energy: -10089.7041547019 LBFGS step = 0.000666596 Function value and RMS = -10089.7041547019 0.0002978690 after 4291 LBFGS steps Proposed step size: 0.0000841801 New energy: -10089.7041549291 LBFGS step = 0.000084180 Function value and RMS = -10089.7041549291 0.0001133656 after 4292 LBFGS steps Proposed step size: 0.0001135881 New energy: -10089.7041548891 LBFGS step = 0.000113588 Function value and RMS = -10089.7041548891 0.0001179770 after 4293 LBFGS steps Proposed step size: 0.0002200546 New energy: -10089.7041549496 LBFGS step = 0.000220055 Function value and RMS = -10089.7041549496 0.0001462106 after 4294 LBFGS steps Proposed step size: 0.0004522652 New energy: -10089.7041550456 LBFGS step = 0.000452265 Function value and RMS = -10089.7041550456 0.0002934855 after 4295 LBFGS steps Proposed step size: 0.0003472126 New energy: -10089.7041550232 LBFGS step = 0.000347213 Function value and RMS = -10089.7041550232 0.0001397343 after 4296 LBFGS steps Proposed step size: 0.0001098496 New energy: -10089.7041551666 LBFGS step = 0.000109850 Function value and RMS = -10089.7041551666 0.0001071075 after 4297 LBFGS steps Proposed step size: 0.0001921298 New energy: -10089.7041552151 LBFGS step = 0.000192130 Function value and RMS = -10089.7041552151 0.0001415488 after 4298 LBFGS steps Proposed step size: 0.0003199780 New energy: -10089.7041553138 LBFGS step = 0.000319978 Function value and RMS = -10089.7041553138 0.0002535841 after 4299 LBFGS steps Proposed step size: 0.0001648630 New energy: -10089.7041553156 LBFGS step = 0.000164863 Function value and RMS = -10089.7041553156 0.0001506952 after 4300 LBFGS steps Proposed step size: 0.0002917697 New energy: -10089.7041554283 LBFGS step = 0.000291770 Function value and RMS = -10089.7041554283 0.0001132667 after 4301 LBFGS steps Proposed step size: 0.0002151255 New energy: -10089.7041554479 LBFGS step = 0.000215125 Function value and RMS = -10089.7041554479 0.0001387761 after 4302 LBFGS steps Proposed step size: 0.0005082314 New energy: -10089.7041555746 LBFGS step = 0.000508231 Function value and RMS = -10089.7041555746 0.0002538157 after 4303 LBFGS steps Proposed step size: 0.0002829546 New energy: -10089.7041556304 LBFGS step = 0.000282955 Function value and RMS = -10089.7041556304 0.0001530733 after 4304 LBFGS steps Proposed step size: 0.0001257773 New energy: -10089.7041556993 LBFGS step = 0.000125777 Function value and RMS = -10089.7041556993 0.0001264462 after 4305 LBFGS steps Proposed step size: 0.0001890843 New energy: -10089.7041557431 LBFGS step = 0.000189084 Function value and RMS = -10089.7041557431 0.0001656602 after 4306 LBFGS steps Proposed step size: 0.0003244440 New energy: -10089.7041558186 LBFGS step = 0.000324444 Function value and RMS = -10089.7041558186 0.0002280204 after 4307 LBFGS steps Proposed step size: 0.0001927934 New energy: -10089.7041559303 LBFGS step = 0.000192793 Function value and RMS = -10089.7041559303 0.0001542365 after 4308 LBFGS steps Proposed step size: 0.0004547811 New energy: -10089.7041561743 LBFGS step = 0.000454781 Function value and RMS = -10089.7041561743 0.0001382179 after 4309 LBFGS steps Proposed step size: 0.0002984329 New energy: -10089.7041562200 LBFGS step = 0.000298433 Function value and RMS = -10089.7041562200 0.0001798611 after 4310 LBFGS steps Proposed step size: 0.0004048759 New energy: -10089.7041563261 LBFGS step = 0.000404876 Function value and RMS = -10089.7041563261 0.0001557272 after 4311 LBFGS steps Proposed step size: 0.0005928672 New energy: -10089.7041564034 LBFGS step = 0.000592867 Function value and RMS = -10089.7041564034 0.0003386968 after 4312 LBFGS steps Proposed step size: 0.0001747591 New energy: -10089.7041565273 LBFGS step = 0.000174759 Function value and RMS = -10089.7041565273 0.0001334400 after 4313 LBFGS steps Proposed step size: 0.0000146809 New energy: -10089.7041566260 LBFGS step = 0.000014681 Function value and RMS = -10089.7041566260 0.0001216642 after 4314 LBFGS steps Proposed step size: 0.0001866971 New energy: -10089.7041566046 LBFGS step = 0.000186697 Function value and RMS = -10089.7041566046 0.0001506383 after 4315 LBFGS steps Proposed step size: 0.0005526959 New energy: -10089.7041566316 LBFGS step = 0.000552696 Function value and RMS = -10089.7041566316 0.0004164290 after 4316 LBFGS steps Proposed step size: 0.0001017682 New energy: -10089.7041567815 LBFGS step = 0.000101768 Function value and RMS = -10089.7041567815 0.0001600654 after 4317 LBFGS steps Proposed step size: 0.0002253082 New energy: -10089.7041568812 LBFGS step = 0.000225308 Function value and RMS = -10089.7041568812 0.0001091382 after 4318 LBFGS steps Proposed step size: 0.0003766195 New energy: -10089.7041569697 LBFGS step = 0.000376620 Function value and RMS = -10089.7041569697 0.0001442172 after 4319 LBFGS steps Proposed step size: 0.0004026266 New energy: -10089.7041569930 LBFGS step = 0.000402627 Function value and RMS = -10089.7041569930 0.0001583093 after 4320 LBFGS steps Proposed step size: 0.0009570156 New energy: -10089.7041569427 LBFGS step = 0.000957016 Function value and RMS = -10089.7041569427 0.0006607833 after 4321 LBFGS steps Proposed step size: 0.0003039504 New energy: -10089.7041571988 LBFGS step = 0.000303950 Function value and RMS = -10089.7041571988 0.0001270318 after 4322 LBFGS steps Proposed step size: 0.0000525444 New energy: -10089.7041572696 LBFGS step = 0.000052544 Function value and RMS = -10089.7041572696 0.0000987842 after 4323 LBFGS steps Proposed step size: 0.0001233981 New energy: -10089.7041572342 LBFGS step = 0.000123398 Function value and RMS = -10089.7041572342 0.0001340643 after 4324 LBFGS steps Proposed step size: 0.0003201562 New energy: -10089.7041573869 LBFGS step = 0.000320156 Function value and RMS = -10089.7041573869 0.0001762682 after 4325 LBFGS steps Proposed step size: 0.0008661186 New energy: -10089.7041574074 LBFGS step = 0.000866119 Function value and RMS = -10089.7041574074 0.0002894472 after 4326 LBFGS steps Proposed step size: 0.0000268007 New energy: -10089.7041575387 LBFGS step = 0.000026801 Function value and RMS = -10089.7041575387 0.0001086078 after 4327 LBFGS steps Proposed step size: 0.0000856941 New energy: -10089.7041576132 LBFGS step = 0.000085694 Function value and RMS = -10089.7041576132 0.0001182955 after 4328 LBFGS steps Proposed step size: 0.0001966243 New energy: -10089.7041576635 LBFGS step = 0.000196624 Function value and RMS = -10089.7041576635 0.0001486250 after 4329 LBFGS steps Proposed step size: 0.0004503412 New energy: -10089.7041576374 LBFGS step = 0.000450341 Function value and RMS = -10089.7041576374 0.0003994504 after 4330 LBFGS steps Proposed step size: 0.0001417964 New energy: -10089.7041577650 LBFGS step = 0.000141796 Function value and RMS = -10089.7041577650 0.0001433286 after 4331 LBFGS steps Proposed step size: 0.0001105142 New energy: -10089.7041578405 LBFGS step = 0.000110514 Function value and RMS = -10089.7041578405 0.0001071625 after 4332 LBFGS steps Proposed step size: 0.0002220023 New energy: -10089.7041579038 LBFGS step = 0.000222002 Function value and RMS = -10089.7041579038 0.0001402201 after 4333 LBFGS steps Proposed step size: 0.0003649152 New energy: -10089.7041579392 LBFGS step = 0.000364915 Function value and RMS = -10089.7041579392 0.0001599265 after 4334 LBFGS steps Proposed step size: 0.0008482202 New energy: -10089.7041578786 LBFGS step = 0.000848220 Function value and RMS = -10089.7041578786 0.0006257333 after 4335 LBFGS steps Proposed step size: 0.0001259369 New energy: -10089.7041581525 LBFGS step = 0.000125937 Function value and RMS = -10089.7041581525 0.0001272620 after 4336 LBFGS steps Proposed step size: 0.0000112818 New energy: -10089.7041582419 LBFGS step = 0.000011282 Function value and RMS = -10089.7041582419 0.0000977273 after 4337 LBFGS steps Proposed step size: 0.0001778027 New energy: -10089.7041582502 LBFGS step = 0.000177803 Function value and RMS = -10089.7041582502 0.0001334714 after 4338 LBFGS steps Proposed step size: 0.0003065940 New energy: -10089.7041583229 LBFGS step = 0.000306594 Function value and RMS = -10089.7041583229 0.0001658211 after 4339 LBFGS steps Proposed step size: 0.0009002311 New energy: -10089.7041582866 LBFGS step = 0.000900231 Function value and RMS = -10089.7041582866 0.0004777952 after 4340 LBFGS steps Proposed step size: 0.0000406514 New energy: -10089.7041585036 LBFGS step = 0.000040651 Function value and RMS = -10089.7041585036 0.0001265330 after 4341 LBFGS steps Proposed step size: 0.0000526673 New energy: -10089.7041585650 LBFGS step = 0.000052667 Function value and RMS = -10089.7041585650 0.0001080603 after 4342 LBFGS steps Proposed step size: 0.0002648863 New energy: -10089.7041586563 LBFGS step = 0.000264886 Function value and RMS = -10089.7041586563 0.0001454703 after 4343 LBFGS steps Proposed step size: 0.0004397414 New energy: -10089.7041586619 LBFGS step = 0.000439741 Function value and RMS = -10089.7041586619 0.0002535085 after 4344 LBFGS steps Proposed step size: 0.0004740979 New energy: -10089.7041587653 LBFGS step = 0.000474098 Function value and RMS = -10089.7041587653 0.0001530020 after 4345 LBFGS steps Proposed step size: 0.0002653917 New energy: -10089.7041588267 LBFGS step = 0.000265392 Function value and RMS = -10089.7041588267 0.0001195523 after 4346 LBFGS steps Proposed step size: 0.0003687040 New energy: -10089.7041589338 LBFGS step = 0.000368704 Function value and RMS = -10089.7041589338 0.0002008220 after 4347 LBFGS steps Proposed step size: 0.0003289223 New energy: -10089.7041590298 LBFGS step = 0.000328922 Function value and RMS = -10089.7041590298 0.0002090251 after 4348 LBFGS steps Proposed step size: 0.0001775099 New energy: -10089.7041590931 LBFGS step = 0.000177510 Function value and RMS = -10089.7041590931 0.0001582517 after 4349 LBFGS steps Proposed step size: 0.0005669049 New energy: -10089.7041591918 LBFGS step = 0.000566905 Function value and RMS = -10089.7041591918 0.0002127897 after 4350 LBFGS steps Proposed step size: 0.0003605499 New energy: -10089.7041592672 LBFGS step = 0.000360550 Function value and RMS = -10089.7041592672 0.0002508191 after 4351 LBFGS steps Proposed step size: 0.0000477848 New energy: -10089.7041593241 LBFGS step = 0.000047785 Function value and RMS = -10089.7041593241 0.0001652013 after 4352 LBFGS steps Proposed step size: 0.0003786836 New energy: -10089.7041594703 LBFGS step = 0.000378684 Function value and RMS = -10089.7041594703 0.0001316278 after 4353 LBFGS steps Proposed step size: 0.0002798405 New energy: -10089.7041595476 LBFGS step = 0.000279841 Function value and RMS = -10089.7041595476 0.0001491153 after 4354 LBFGS steps Proposed step size: 0.0009718715 New energy: -10089.7041594973 LBFGS step = 0.000971871 Function value and RMS = -10089.7041594973 0.0005726962 after 4355 LBFGS steps Proposed step size: 0.0001013176 New energy: -10089.7041596863 LBFGS step = 0.000101318 Function value and RMS = -10089.7041596863 0.0001529606 after 4356 LBFGS steps Proposed step size: 0.0000279676 New energy: -10089.7041595876 LBFGS step = 0.000027968 Function value and RMS = -10089.7041595876 0.0001037935 after 4357 LBFGS steps Proposed step size: 0.0002128737 New energy: -10089.7041596640 LBFGS step = 0.000212874 Function value and RMS = -10089.7041596640 0.0001344326 after 4358 LBFGS steps Proposed step size: 0.0003289785 New energy: -10089.7041597385 LBFGS step = 0.000328979 Function value and RMS = -10089.7041597385 0.0001571714 after 4359 LBFGS steps Proposed step size: 0.0009874627 New energy: -10089.7041596724 LBFGS step = 0.000987463 Function value and RMS = -10089.7041596724 0.0005709540 after 4360 LBFGS steps Proposed step size: 0.0000950641 New energy: -10089.7041598838 LBFGS step = 0.000095064 Function value and RMS = -10089.7041598838 0.0001292807 after 4361 LBFGS steps Proposed step size: 0.0000225352 New energy: -10089.7041599546 LBFGS step = 0.000022535 Function value and RMS = -10089.7041599546 0.0001079200 after 4362 LBFGS steps Proposed step size: 0.0002510880 New energy: -10089.7041599872 LBFGS step = 0.000251088 Function value and RMS = -10089.7041599872 0.0001454640 after 4363 LBFGS steps Proposed step size: 0.0004189573 New energy: -10089.7041601231 LBFGS step = 0.000418957 Function value and RMS = -10089.7041601231 0.0002432253 after 4364 LBFGS steps Proposed step size: 0.0005733191 New energy: -10089.7041601995 LBFGS step = 0.000573319 Function value and RMS = -10089.7041601995 0.0001739651 after 4365 LBFGS steps Proposed step size: 0.0002112045 New energy: -10089.7041603662 LBFGS step = 0.000211205 Function value and RMS = -10089.7041603662 0.0001225688 after 4366 LBFGS steps Proposed step size: 0.0003925304 New energy: -10089.7041604463 LBFGS step = 0.000392530 Function value and RMS = -10089.7041604463 0.0001844811 after 4367 LBFGS steps Proposed step size: 0.0003228665 New energy: -10089.7041604687 LBFGS step = 0.000322866 Function value and RMS = -10089.7041604687 0.0002495629 after 4368 LBFGS steps Proposed step size: 0.0001777513 New energy: -10089.7041605106 LBFGS step = 0.000177751 Function value and RMS = -10089.7041605106 0.0001799118 after 4369 LBFGS steps Proposed step size: 0.0005617725 New energy: -10089.7041606735 LBFGS step = 0.000561773 Function value and RMS = -10089.7041606735 0.0001606424 after 4370 LBFGS steps Proposed step size: 0.0003091284 New energy: -10089.7041607741 LBFGS step = 0.000309128 Function value and RMS = -10089.7041607741 0.0002337711 after 4371 LBFGS steps Proposed step size: 0.0002281764 New energy: -10089.7041607993 LBFGS step = 0.000228176 Function value and RMS = -10089.7041607993 0.0001878546 after 4372 LBFGS steps Proposed step size: 0.0008173834 New energy: -10089.7041609911 LBFGS step = 0.000817383 Function value and RMS = -10089.7041609911 0.0001844682 after 4373 LBFGS steps Proposed step size: 0.0004627671 New energy: -10089.7041610498 LBFGS step = 0.000462767 Function value and RMS = -10089.7041610498 0.0003413273 after 4374 LBFGS steps Proposed step size: 0.0000752429 New energy: -10089.7041610535 LBFGS step = 0.000075243 Function value and RMS = -10089.7041610535 0.0001576983 after 4375 LBFGS steps Proposed step size: 0.0000745502 New energy: -10089.7041612044 LBFGS step = 0.000074550 Function value and RMS = -10089.7041612044 0.0001214191 after 4376 LBFGS steps Proposed step size: 0.0003046060 New energy: -10089.7041612836 LBFGS step = 0.000304606 Function value and RMS = -10089.7041612836 0.0001686007 after 4377 LBFGS steps Proposed step size: 0.0004766364 New energy: -10089.7041613525 LBFGS step = 0.000476636 Function value and RMS = -10089.7041613525 0.0001759387 after 4378 LBFGS steps Proposed step size: 0.0010612081 New energy: -10089.7041616477 LBFGS step = 0.001061208 Function value and RMS = -10089.7041616477 0.0005358536 after 4379 LBFGS steps Proposed step size: 0.0004297063 New energy: -10089.7041617716 LBFGS step = 0.000429706 Function value and RMS = -10089.7041617716 0.0001431832 after 4380 LBFGS steps Proposed step size: 0.0000927977 New energy: -10089.7041618964 LBFGS step = 0.000092798 Function value and RMS = -10089.7041618964 0.0001022149 after 4381 LBFGS steps Proposed step size: 0.0002752460 New energy: -10089.7041619383 LBFGS step = 0.000275246 Function value and RMS = -10089.7041619383 0.0001359439 after 4382 LBFGS steps Proposed step size: 0.0005399381 New energy: -10089.7041620668 LBFGS step = 0.000539938 Function value and RMS = -10089.7041620668 0.0002792907 after 4383 LBFGS steps Proposed step size: 0.0005550608 New energy: -10089.7041621702 LBFGS step = 0.000555061 Function value and RMS = -10089.7041621702 0.0001587236 after 4384 LBFGS steps Proposed step size: 0.0003979310 New energy: -10089.7041622084 LBFGS step = 0.000397931 Function value and RMS = -10089.7041622084 0.0001221801 after 4385 LBFGS steps Proposed step size: 0.0005327196 New energy: -10089.7041622996 LBFGS step = 0.000532720 Function value and RMS = -10089.7041622996 0.0002608980 after 4386 LBFGS steps Proposed step size: 0.0001358838 New energy: -10089.7041624002 LBFGS step = 0.000135884 Function value and RMS = -10089.7041624002 0.0001540884 after 4387 LBFGS steps Proposed step size: 0.0002114727 New energy: -10089.7041624850 LBFGS step = 0.000211473 Function value and RMS = -10089.7041624850 0.0001521481 after 4388 LBFGS steps Proposed step size: 0.0004631147 New energy: -10089.7041625874 LBFGS step = 0.000463115 Function value and RMS = -10089.7041625874 0.0001769867 after 4389 LBFGS steps Proposed step size: 0.0006250989 New energy: -10089.7041626386 LBFGS step = 0.000625099 Function value and RMS = -10089.7041626386 0.0004000855 after 4390 LBFGS steps Proposed step size: 0.0001935238 New energy: -10089.7041628230 LBFGS step = 0.000193524 Function value and RMS = -10089.7041628230 0.0001685723 after 4391 LBFGS steps Proposed step size: 0.0002251352 New energy: -10089.7041628528 LBFGS step = 0.000225135 Function value and RMS = -10089.7041628528 0.0001232132 after 4392 LBFGS steps Proposed step size: 0.0003434100 New energy: -10089.7041628435 LBFGS step = 0.000343410 Function value and RMS = -10089.7041628435 0.0001687239 after 4393 LBFGS steps Proposed step size: 0.0004512816 New energy: -10089.7041630456 LBFGS step = 0.000451282 Function value and RMS = -10089.7041630456 0.0001719492 after 4394 LBFGS steps Proposed step size: 0.0010865387 New energy: -10089.7041627951 LBFGS step = 0.001086539 Function value and RMS = -10089.7041627951 0.0008672023 after 4395 LBFGS steps Proposed step size: 0.0001571227 New energy: -10089.7041632114 LBFGS step = 0.000157123 Function value and RMS = -10089.7041632114 0.0001526066 after 4396 LBFGS steps Proposed step size: 0.0000245634 New energy: -10089.7041633008 LBFGS step = 0.000024563 Function value and RMS = -10089.7041633008 0.0001070027 after 4397 LBFGS steps Proposed step size: 0.0003197534 New energy: -10089.7041633781 LBFGS step = 0.000319753 Function value and RMS = -10089.7041633781 0.0001355257 after 4398 LBFGS steps Proposed step size: 0.0004603338 New energy: -10089.7041635085 LBFGS step = 0.000460334 Function value and RMS = -10089.7041635085 0.0001642522 after 4399 LBFGS steps Proposed step size: 0.0013229225 New energy: -10089.7041634414 LBFGS step = 0.001322922 Function value and RMS = -10089.7041634414 0.0006020930 after 4400 LBFGS steps Proposed step size: 0.0002300111 New energy: -10089.7041637031 LBFGS step = 0.000230011 Function value and RMS = -10089.7041637031 0.0001225664 after 4401 LBFGS steps Proposed step size: 0.0000107487 New energy: -10089.7041637814 LBFGS step = 0.000010749 Function value and RMS = -10089.7041637814 0.0001085713 after 4402 LBFGS steps Proposed step size: 0.0002653769 New energy: -10089.7041638773 LBFGS step = 0.000265377 Function value and RMS = -10089.7041638773 0.0001414837 after 4403 LBFGS steps Proposed step size: 0.0005777302 New energy: -10089.7041638112 LBFGS step = 0.000577730 Function value and RMS = -10089.7041638112 0.0004262546 after 4404 LBFGS steps Proposed step size: 0.0001703670 New energy: -10089.7041639704 LBFGS step = 0.000170367 Function value and RMS = -10089.7041639704 0.0001492142 after 4405 LBFGS steps Proposed step size: 0.0002090845 New energy: -10089.7041640161 LBFGS step = 0.000209085 Function value and RMS = -10089.7041640161 0.0001112904 after 4406 LBFGS steps Proposed step size: 0.0003838960 New energy: -10089.7041641530 LBFGS step = 0.000383896 Function value and RMS = -10089.7041641530 0.0001416544 after 4407 LBFGS steps Proposed step size: 0.0005217198 New energy: -10089.7041642182 LBFGS step = 0.000521720 Function value and RMS = -10089.7041642182 0.0001696886 after 4408 LBFGS steps Proposed step size: 0.0011678927 New energy: -10089.7041641334 LBFGS step = 0.001167893 Function value and RMS = -10089.7041641334 0.0006616852 after 4409 LBFGS steps Proposed step size: 0.0002904941 New energy: -10089.7041644771 LBFGS step = 0.000290494 Function value and RMS = -10089.7041644771 0.0001383459 after 4410 LBFGS steps Proposed step size: 0.0000504847 New energy: -10089.7041644342 LBFGS step = 0.000050485 Function value and RMS = -10089.7041644342 0.0001087888 after 4411 LBFGS steps Proposed step size: 0.0001483305 New energy: -10089.7041645087 LBFGS step = 0.000148330 Function value and RMS = -10089.7041645087 0.0001495242 after 4412 LBFGS steps Proposed step size: 0.0004188055 New energy: -10089.7041646149 LBFGS step = 0.000418805 Function value and RMS = -10089.7041646149 0.0002228917 after 4413 LBFGS steps Proposed step size: 0.0009622165 New energy: -10089.7041647332 LBFGS step = 0.000962216 Function value and RMS = -10089.7041647332 0.0002553409 after 4414 LBFGS steps Proposed step size: 0.0003296546 New energy: -10089.7041649036 LBFGS step = 0.000329655 Function value and RMS = -10089.7041649036 0.0001377592 after 4415 LBFGS steps Proposed step size: 0.0004204261 New energy: -10089.7041649353 LBFGS step = 0.000420426 Function value and RMS = -10089.7041649353 0.0001583012 after 4416 LBFGS steps Proposed step size: 0.0003505428 New energy: -10089.7041650182 LBFGS step = 0.000350543 Function value and RMS = -10089.7041650182 0.0001878989 after 4417 LBFGS steps Proposed step size: 0.0008745975 New energy: -10089.7041651169 LBFGS step = 0.000874598 Function value and RMS = -10089.7041651169 0.0003020189 after 4418 LBFGS steps Proposed step size: 0.0001501595 New energy: -10089.7041652249 LBFGS step = 0.000150160 Function value and RMS = -10089.7041652249 0.0001477993 after 4419 LBFGS steps Proposed step size: 0.0000491605 New energy: -10089.7041653162 LBFGS step = 0.000049160 Function value and RMS = -10089.7041653162 0.0001511025 after 4420 LBFGS steps Proposed step size: 0.0002276159 New energy: -10089.7041653972 LBFGS step = 0.000227616 Function value and RMS = -10089.7041653972 0.0001805541 after 4421 LBFGS steps Proposed step size: 0.0007624311 New energy: -10089.7041654848 LBFGS step = 0.000762431 Function value and RMS = -10089.7041654848 0.0003888175 after 4422 LBFGS steps Proposed step size: 0.0003173227 New energy: -10089.7041655527 LBFGS step = 0.000317323 Function value and RMS = -10089.7041655527 0.0001725597 after 4423 LBFGS steps Proposed step size: 0.0003670525 New energy: -10089.7041656682 LBFGS step = 0.000367053 Function value and RMS = -10089.7041656682 0.0001366304 after 4424 LBFGS steps Proposed step size: 0.0004366456 New energy: -10089.7041657530 LBFGS step = 0.000436646 Function value and RMS = -10089.7041657530 0.0001744736 after 4425 LBFGS steps Proposed step size: 0.0006349041 New energy: -10089.7041658377 LBFGS step = 0.000634904 Function value and RMS = -10089.7041658377 0.0002378663 after 4426 LBFGS steps Proposed step size: 0.0010567327 New energy: -10089.7041660473 LBFGS step = 0.001056733 Function value and RMS = -10089.7041660473 0.0002947752 after 4427 LBFGS steps Proposed step size: 0.0000276941 New energy: -10089.7041661665 LBFGS step = 0.000027694 Function value and RMS = -10089.7041661665 0.0001455111 after 4428 LBFGS steps Proposed step size: 0.0000626139 New energy: -10089.7041661674 LBFGS step = 0.000062614 Function value and RMS = -10089.7041661674 0.0001586798 after 4429 LBFGS steps Proposed step size: 0.0002053041 New energy: -10089.7041662373 LBFGS step = 0.000205304 Function value and RMS = -10089.7041662373 0.0001922710 after 4430 LBFGS steps Proposed step size: 0.0008254693 New energy: -10089.7041663919 LBFGS step = 0.000825469 Function value and RMS = -10089.7041663919 0.0003700049 after 4431 LBFGS steps Proposed step size: 0.0004862338 New energy: -10089.7041665241 LBFGS step = 0.000486234 Function value and RMS = -10089.7041665241 0.0001606892 after 4432 LBFGS steps Proposed step size: 0.0004286494 New energy: -10089.7041666051 LBFGS step = 0.000428649 Function value and RMS = -10089.7041666051 0.0001435978 after 4433 LBFGS steps Proposed step size: 0.0005056488 New energy: -10089.7041667169 LBFGS step = 0.000505649 Function value and RMS = -10089.7041667169 0.0001728860 after 4434 LBFGS steps Proposed step size: 0.0007450300 New energy: -10089.7041667672 LBFGS step = 0.000745030 Function value and RMS = -10089.7041667672 0.0003368094 after 4435 LBFGS steps Proposed step size: 0.0003333591 New energy: -10089.7041668911 LBFGS step = 0.000333359 Function value and RMS = -10089.7041668911 0.0001694425 after 4436 LBFGS steps Proposed step size: 0.0000961592 New energy: -10089.7041670065 LBFGS step = 0.000096159 Function value and RMS = -10089.7041670065 0.0001350269 after 4437 LBFGS steps Proposed step size: 0.0001474191 New energy: -10089.7041670438 LBFGS step = 0.000147419 Function value and RMS = -10089.7041670438 0.0001708704 after 4438 LBFGS steps Proposed step size: 0.0004863176 New energy: -10089.7041671807 LBFGS step = 0.000486318 Function value and RMS = -10089.7041671807 0.0002938030 after 4439 LBFGS steps Proposed step size: 0.0004351574 New energy: -10089.7041672980 LBFGS step = 0.000435157 Function value and RMS = -10089.7041672980 0.0001733867 after 4440 LBFGS steps Proposed step size: 0.0004935690 New energy: -10089.7041673819 LBFGS step = 0.000493569 Function value and RMS = -10089.7041673819 0.0001403801 after 4441 LBFGS steps Proposed step size: 0.0005526769 New energy: -10089.7041675085 LBFGS step = 0.000552677 Function value and RMS = -10089.7041675085 0.0001924160 after 4442 LBFGS steps Proposed step size: 0.0006352306 New energy: -10089.7041676035 LBFGS step = 0.000635231 Function value and RMS = -10089.7041676035 0.0002403377 after 4443 LBFGS steps Proposed step size: 0.0002963047 New energy: -10089.7041677069 LBFGS step = 0.000296305 Function value and RMS = -10089.7041677069 0.0001707919 after 4444 LBFGS steps Proposed step size: 0.0003542384 New energy: -10089.7041678289 LBFGS step = 0.000354238 Function value and RMS = -10089.7041678289 0.0001856975 after 4445 LBFGS steps Proposed step size: 0.0002085545 New energy: -10089.7041678624 LBFGS step = 0.000208554 Function value and RMS = -10089.7041678624 0.0002186549 after 4446 LBFGS steps Proposed step size: 0.0001932913 New energy: -10089.7041679956 LBFGS step = 0.000193291 Function value and RMS = -10089.7041679956 0.0001845754 after 4447 LBFGS steps Proposed step size: 0.0008822716 New energy: -10089.7041681362 LBFGS step = 0.000882272 Function value and RMS = -10089.7041681362 0.0002941090 after 4448 LBFGS steps Proposed step size: 0.0005014143 New energy: -10089.7041682303 LBFGS step = 0.000501414 Function value and RMS = -10089.7041682303 0.0002214596 after 4449 LBFGS steps Proposed step size: 0.0000827664 New energy: -10089.7041683551 LBFGS step = 0.000082766 Function value and RMS = -10089.7041683551 0.0001590634 after 4450 LBFGS steps Proposed step size: 0.0005148461 New energy: -10089.7041683486 LBFGS step = 0.000514846 Function value and RMS = -10089.7041683486 0.0001359131 after 4451 LBFGS steps Proposed step size: 0.0004347072 New energy: -10089.7041685069 LBFGS step = 0.000434707 Function value and RMS = -10089.7041685069 0.0002078503 after 4452 LBFGS steps Proposed step size: 0.0004648023 New energy: -10089.7041686000 LBFGS step = 0.000464802 Function value and RMS = -10089.7041686000 0.0001590199 after 4453 LBFGS steps Proposed step size: 0.0005470082 New energy: -10089.7041687164 LBFGS step = 0.000547008 Function value and RMS = -10089.7041687164 0.0002477611 after 4454 LBFGS steps Proposed step size: 0.0002920157 New energy: -10089.7041688235 LBFGS step = 0.000292016 Function value and RMS = -10089.7041688235 0.0001468462 after 4455 LBFGS steps Proposed step size: 0.0001840719 New energy: -10089.7041688478 LBFGS step = 0.000184072 Function value and RMS = -10089.7041688478 0.0001457485 after 4456 LBFGS steps Proposed step size: 0.0004465366 New energy: -10089.7041689334 LBFGS step = 0.000446537 Function value and RMS = -10089.7041689334 0.0002533994 after 4457 LBFGS steps Proposed step size: 0.0004865203 New energy: -10089.7041690415 LBFGS step = 0.000486520 Function value and RMS = -10089.7041690415 0.0001601508 after 4458 LBFGS steps Proposed step size: 0.0002892048 New energy: -10089.7041691681 LBFGS step = 0.000289205 Function value and RMS = -10089.7041691681 0.0001426153 after 4459 LBFGS steps Proposed step size: 0.0007079212 New energy: -10089.7041693116 LBFGS step = 0.000707921 Function value and RMS = -10089.7041693116 0.0002405677 after 4460 LBFGS steps Proposed step size: 0.0004785839 New energy: -10089.7041693712 LBFGS step = 0.000478584 Function value and RMS = -10089.7041693712 0.0002461787 after 4461 LBFGS steps Proposed step size: 0.0000329841 New energy: -10089.7041694457 LBFGS step = 0.000032984 Function value and RMS = -10089.7041694457 0.0001631402 after 4462 LBFGS steps Proposed step size: 0.0003518659 New energy: -10089.7041695258 LBFGS step = 0.000351866 Function value and RMS = -10089.7041695258 0.0001543402 after 4463 LBFGS steps Proposed step size: 0.0003634894 New energy: -10089.7041696459 LBFGS step = 0.000363489 Function value and RMS = -10089.7041696459 0.0001880564 after 4464 LBFGS steps Proposed step size: 0.0008321846 New energy: -10089.7041697670 LBFGS step = 0.000832185 Function value and RMS = -10089.7041697670 0.0001630967 after 4465 LBFGS steps Proposed step size: 0.0006859115 New energy: -10089.7041698815 LBFGS step = 0.000685911 Function value and RMS = -10089.7041698815 0.0003018952 after 4466 LBFGS steps Proposed step size: 0.0002691183 New energy: -10089.7041699430 LBFGS step = 0.000269118 Function value and RMS = -10089.7041699430 0.0001595728 after 4467 LBFGS steps Proposed step size: 0.0001474320 New energy: -10089.7041700315 LBFGS step = 0.000147432 Function value and RMS = -10089.7041700315 0.0001341516 after 4468 LBFGS steps Proposed step size: 0.0002410486 New energy: -10089.7041701162 LBFGS step = 0.000241049 Function value and RMS = -10089.7041701162 0.0001627049 after 4469 LBFGS steps Proposed step size: 0.0007427635 New energy: -10089.7041701982 LBFGS step = 0.000742764 Function value and RMS = -10089.7041701982 0.0003862459 after 4470 LBFGS steps Proposed step size: 0.0001171491 New energy: -10089.7041703044 LBFGS step = 0.000117149 Function value and RMS = -10089.7041703044 0.0001508465 after 4471 LBFGS steps Proposed step size: 0.0002219127 New energy: -10089.7041704273 LBFGS step = 0.000221913 Function value and RMS = -10089.7041704273 0.0001346953 after 4472 LBFGS steps Proposed step size: 0.0004595126 New energy: -10089.7041705092 LBFGS step = 0.000459513 Function value and RMS = -10089.7041705092 0.0001630790 after 4473 LBFGS steps Proposed step size: 0.0006921009 New energy: -10089.7041705428 LBFGS step = 0.000692101 Function value and RMS = -10089.7041705428 0.0002585795 after 4474 LBFGS steps Proposed step size: 0.0010225705 New energy: -10089.7041707067 LBFGS step = 0.001022570 Function value and RMS = -10089.7041707067 0.0001998981 after 4475 LBFGS steps Proposed step size: 0.0000896551 New energy: -10089.7041708557 LBFGS step = 0.000089655 Function value and RMS = -10089.7041708557 0.0001288643 after 4476 LBFGS steps Proposed step size: 0.0001557456 New energy: -10089.7041708725 LBFGS step = 0.000155746 Function value and RMS = -10089.7041708725 0.0001666690 after 4477 LBFGS steps Proposed step size: 0.0003797508 New energy: -10089.7041710047 LBFGS step = 0.000379751 Function value and RMS = -10089.7041710047 0.0002328322 after 4478 LBFGS steps Proposed step size: 0.0004945769 New energy: -10089.7041710727 LBFGS step = 0.000494577 Function value and RMS = -10089.7041710727 0.0001749240 after 4479 LBFGS steps Proposed step size: 0.0008652906 New energy: -10089.7041711900 LBFGS step = 0.000865291 Function value and RMS = -10089.7041711900 0.0002719734 after 4480 LBFGS steps Proposed step size: 0.0006855847 New energy: -10089.7041713037 LBFGS step = 0.000685585 Function value and RMS = -10089.7041713037 0.0001828225 after 4481 LBFGS steps Proposed step size: 0.0000549475 New energy: -10089.7041713223 LBFGS step = 0.000054947 Function value and RMS = -10089.7041713223 0.0001549832 after 4482 LBFGS steps Proposed step size: 0.0005365973 New energy: -10089.7041715579 LBFGS step = 0.000536597 Function value and RMS = -10089.7041715579 0.0003088385 after 4483 LBFGS steps Proposed step size: 0.0006206160 New energy: -10089.7041715914 LBFGS step = 0.000620616 Function value and RMS = -10089.7041715914 0.0002502412 after 4484 LBFGS steps Proposed step size: 0.0000838334 New energy: -10089.7041717004 LBFGS step = 0.000083833 Function value and RMS = -10089.7041717004 0.0001528900 after 4485 LBFGS steps Proposed step size: 0.0004848832 New energy: -10089.7041718448 LBFGS step = 0.000484883 Function value and RMS = -10089.7041718448 0.0001167373 after 4486 LBFGS steps Proposed step size: 0.0005827852 New energy: -10089.7041719863 LBFGS step = 0.000582785 Function value and RMS = -10089.7041719863 0.0001835007 after 4487 LBFGS steps Proposed step size: 0.0009455451 New energy: -10089.7041719938 LBFGS step = 0.000945545 Function value and RMS = -10089.7041719938 0.0002336040 after 4488 LBFGS steps Proposed step size: 0.0003071862 New energy: -10089.7041720683 LBFGS step = 0.000307186 Function value and RMS = -10089.7041720683 0.0001412583 after 4489 LBFGS steps Proposed step size: 0.0002901284 New energy: -10089.7041721735 LBFGS step = 0.000290128 Function value and RMS = -10089.7041721735 0.0001494028 after 4490 LBFGS steps Proposed step size: 0.0003014072 New energy: -10089.7041722825 LBFGS step = 0.000301407 Function value and RMS = -10089.7041722825 0.0002214326 after 4491 LBFGS steps Proposed step size: 0.0004359024 New energy: -10089.7041724017 LBFGS step = 0.000435902 Function value and RMS = -10089.7041724017 0.0001605750 after 4492 LBFGS steps Proposed step size: 0.0003980372 New energy: -10089.7041724687 LBFGS step = 0.000398037 Function value and RMS = -10089.7041724687 0.0001439867 after 4493 LBFGS steps Proposed step size: 0.0006211009 New energy: -10089.7041725200 LBFGS step = 0.000621101 Function value and RMS = -10089.7041725200 0.0002161824 after 4494 LBFGS steps Proposed step size: 0.0003263089 New energy: -10089.7041726364 LBFGS step = 0.000326309 Function value and RMS = -10089.7041726364 0.0001694545 after 4495 LBFGS steps Proposed step size: 0.0002941376 New energy: -10089.7041726932 LBFGS step = 0.000294138 Function value and RMS = -10089.7041726932 0.0001491435 after 4496 LBFGS steps Proposed step size: 0.0004565695 New energy: -10089.7041728143 LBFGS step = 0.000456570 Function value and RMS = -10089.7041728143 0.0002176122 after 4497 LBFGS steps Proposed step size: 0.0003653854 New energy: -10089.7041729884 LBFGS step = 0.000365385 Function value and RMS = -10089.7041729884 0.0001637715 after 4498 LBFGS steps Proposed step size: 0.0002142695 New energy: -10089.7041729474 LBFGS step = 0.000214269 Function value and RMS = -10089.7041729474 0.0001476477 after 4499 LBFGS steps Proposed step size: 0.0005321660 New energy: -10089.7041731132 LBFGS step = 0.000532166 Function value and RMS = -10089.7041731132 0.0002305883 after 4500 LBFGS steps Proposed step size: 0.0004299188 New energy: -10089.7041731402 LBFGS step = 0.000429919 Function value and RMS = -10089.7041731402 0.0002188301 after 4501 LBFGS steps Proposed step size: 0.0001209660 New energy: -10089.7041731868 LBFGS step = 0.000120966 Function value and RMS = -10089.7041731868 0.0001591395 after 4502 LBFGS steps Proposed step size: 0.0005459529 New energy: -10089.7041733451 LBFGS step = 0.000545953 Function value and RMS = -10089.7041733451 0.0001619216 after 4503 LBFGS steps Proposed step size: 0.0004105380 New energy: -10089.7041734764 LBFGS step = 0.000410538 Function value and RMS = -10089.7041734764 0.0002102814 after 4504 LBFGS steps Proposed step size: 0.0005202964 New energy: -10089.7041735463 LBFGS step = 0.000520296 Function value and RMS = -10089.7041735463 0.0001933249 after 4505 LBFGS steps Proposed step size: 0.0011452169 New energy: -10089.7041735947 LBFGS step = 0.001145217 Function value and RMS = -10089.7041735947 0.0005190435 after 4506 LBFGS steps Proposed step size: 0.0000452250 New energy: -10089.7041737465 LBFGS step = 0.000045225 Function value and RMS = -10089.7041737465 0.0001660903 after 4507 LBFGS steps Proposed step size: 0.0000142497 New energy: -10089.7041738480 LBFGS step = 0.000014250 Function value and RMS = -10089.7041738480 0.0001409657 after 4508 LBFGS steps Proposed step size: 0.0004053839 New energy: -10089.7041739933 LBFGS step = 0.000405384 Function value and RMS = -10089.7041739933 0.0001855547 after 4509 LBFGS steps Proposed step size: 0.0007467621 New energy: -10089.7041741330 LBFGS step = 0.000746762 Function value and RMS = -10089.7041741330 0.0002568984 after 4510 LBFGS steps Proposed step size: 0.0013018144 New energy: -10089.7041742345 LBFGS step = 0.001301814 Function value and RMS = -10089.7041742345 0.0002485206 after 4511 LBFGS steps Proposed step size: 0.0002834838 New energy: -10089.7041744096 LBFGS step = 0.000283484 Function value and RMS = -10089.7041744096 0.0001449498 after 4512 LBFGS steps Proposed step size: 0.0003674780 New energy: -10089.7041745353 LBFGS step = 0.000367478 Function value and RMS = -10089.7041745353 0.0001787543 after 4513 LBFGS steps Proposed step size: 0.0004312452 New energy: -10089.7041746210 LBFGS step = 0.000431245 Function value and RMS = -10089.7041746210 0.0002196888 after 4514 LBFGS steps Proposed step size: 0.0010184240 New energy: -10089.7041746965 LBFGS step = 0.001018424 Function value and RMS = -10089.7041746965 0.0003329481 after 4515 LBFGS steps Proposed step size: 0.0001880269 New energy: -10089.7041748241 LBFGS step = 0.000188027 Function value and RMS = -10089.7041748241 0.0001542998 after 4516 LBFGS steps Proposed step size: 0.0001095568 New energy: -10089.7041748865 LBFGS step = 0.000109557 Function value and RMS = -10089.7041748865 0.0001505505 after 4517 LBFGS steps Proposed step size: 0.0003453337 New energy: -10089.7041750345 LBFGS step = 0.000345334 Function value and RMS = -10089.7041750345 0.0001819645 after 4518 LBFGS steps Proposed step size: 0.0008889242 New energy: -10089.7041750727 LBFGS step = 0.000888924 Function value and RMS = -10089.7041750727 0.0004435239 after 4519 LBFGS steps Proposed step size: 0.0001734844 New energy: -10089.7041752860 LBFGS step = 0.000173484 Function value and RMS = -10089.7041752860 0.0001718759 after 4520 LBFGS steps Proposed step size: 0.0002253369 New energy: -10089.7041753018 LBFGS step = 0.000225337 Function value and RMS = -10089.7041753018 0.0001298836 after 4521 LBFGS steps Proposed step size: 0.0003510207 New energy: -10089.7041753335 LBFGS step = 0.000351021 Function value and RMS = -10089.7041753335 0.0001691030 after 4522 LBFGS steps Proposed step size: 0.0005511010 New energy: -10089.7041754797 LBFGS step = 0.000551101 Function value and RMS = -10089.7041754797 0.0002019059 after 4523 LBFGS steps Proposed step size: 0.0013887336 New energy: -10089.7041753484 LBFGS step = 0.001388734 Function value and RMS = -10089.7041753484 0.0006187784 after 4524 LBFGS steps Proposed step size: 0.0002318579 New energy: -10089.7041757395 LBFGS step = 0.000231858 Function value and RMS = -10089.7041757395 0.0001540826 after 4525 LBFGS steps Proposed step size: 0.0000257292 New energy: -10089.7041758038 LBFGS step = 0.000025729 Function value and RMS = -10089.7041758038 0.0001281390 after 4526 LBFGS steps Proposed step size: 0.0002899242 New energy: -10089.7041759323 LBFGS step = 0.000289924 Function value and RMS = -10089.7041759323 0.0001767598 after 4527 LBFGS steps Proposed step size: 0.0005966336 New energy: -10089.7041760664 LBFGS step = 0.000596634 Function value and RMS = -10089.7041760664 0.0002321523 after 4528 LBFGS steps Proposed step size: 0.0015022599 New energy: -10089.7041760860 LBFGS step = 0.001502260 Function value and RMS = -10089.7041760860 0.0004119551 after 4529 LBFGS steps Proposed step size: 0.0000246970 New energy: -10089.7041762406 LBFGS step = 0.000024697 Function value and RMS = -10089.7041762406 0.0001445424 after 4530 LBFGS steps Proposed step size: 0.0001195689 New energy: -10089.7041762788 LBFGS step = 0.000119569 Function value and RMS = -10089.7041762788 0.0001463865 after 4531 LBFGS steps Proposed step size: 0.0003688005 New energy: -10089.7041764148 LBFGS step = 0.000368800 Function value and RMS = -10089.7041764148 0.0001899555 after 4532 LBFGS steps Proposed step size: 0.0007794664 New energy: -10089.7041765992 LBFGS step = 0.000779466 Function value and RMS = -10089.7041765992 0.0002750930 after 4533 LBFGS steps Proposed step size: 0.0012408908 New energy: -10089.7041767575 LBFGS step = 0.001240891 Function value and RMS = -10089.7041767575 0.0002808388 after 4534 LBFGS steps Proposed step size: 0.0001030318 New energy: -10089.7041767556 LBFGS step = 0.000103032 Function value and RMS = -10089.7041767556 0.0001440993 after 4535 LBFGS steps Proposed step size: 0.0001797068 New energy: -10089.7041769382 LBFGS step = 0.000179707 Function value and RMS = -10089.7041769382 0.0001746197 after 4536 LBFGS steps Proposed step size: 0.0003875286 New energy: -10089.7041770406 LBFGS step = 0.000387529 Function value and RMS = -10089.7041770406 0.0002110494 after 4537 LBFGS steps Proposed step size: 0.0012356097 New energy: -10089.7041771738 LBFGS step = 0.001235610 Function value and RMS = -10089.7041771738 0.0004460406 after 4538 LBFGS steps Proposed step size: 0.0004649698 New energy: -10089.7041773228 LBFGS step = 0.000464970 Function value and RMS = -10089.7041773228 0.0001671368 after 4539 LBFGS steps Proposed step size: 0.0002201814 New energy: -10089.7041773768 LBFGS step = 0.000220181 Function value and RMS = -10089.7041773768 0.0001438934 after 4540 LBFGS steps Proposed step size: 0.0004398918 New energy: -10089.7041774979 LBFGS step = 0.000439892 Function value and RMS = -10089.7041774979 0.0001848252 after 4541 LBFGS steps Proposed step size: 0.0007472731 New energy: -10089.7041776543 LBFGS step = 0.000747273 Function value and RMS = -10089.7041776543 0.0002923713 after 4542 LBFGS steps Proposed step size: 0.0006070452 New energy: -10089.7041777372 LBFGS step = 0.000607045 Function value and RMS = -10089.7041777372 0.0001805245 after 4543 LBFGS steps Proposed step size: 0.0004109148 New energy: -10089.7041778015 LBFGS step = 0.000410915 Function value and RMS = -10089.7041778015 0.0001446213 after 4544 LBFGS steps Proposed step size: 0.0004676407 New energy: -10089.7041779449 LBFGS step = 0.000467641 Function value and RMS = -10089.7041779449 0.0002220137 after 4545 LBFGS steps Proposed step size: 0.0003238117 New energy: -10089.7041780427 LBFGS step = 0.000323812 Function value and RMS = -10089.7041780427 0.0002070747 after 4546 LBFGS steps Proposed step size: 0.0004828364 New energy: -10089.7041781172 LBFGS step = 0.000482836 Function value and RMS = -10089.7041781172 0.0001785890 after 4547 LBFGS steps Proposed step size: 0.0008978974 New energy: -10089.7041782122 LBFGS step = 0.000897897 Function value and RMS = -10089.7041782122 0.0002913972 after 4548 LBFGS steps Proposed step size: 0.0002963901 New energy: -10089.7041782876 LBFGS step = 0.000296390 Function value and RMS = -10089.7041782876 0.0001722527 after 4549 LBFGS steps Proposed step size: 0.0002666044 New energy: -10089.7041784283 LBFGS step = 0.000266604 Function value and RMS = -10089.7041784283 0.0001731555 after 4550 LBFGS steps Proposed step size: 0.0005103642 New energy: -10089.7041785708 LBFGS step = 0.000510364 Function value and RMS = -10089.7041785708 0.0002002325 after 4551 LBFGS steps Proposed step size: 0.0007992193 New energy: -10089.7041785968 LBFGS step = 0.000799219 Function value and RMS = -10089.7041785968 0.0004424787 after 4552 LBFGS steps Proposed step size: 0.0000874199 New energy: -10089.7041786965 LBFGS step = 0.000087420 Function value and RMS = -10089.7041786965 0.0001722665 after 4553 LBFGS steps Proposed step size: 0.0001430530 New energy: -10089.7041788194 LBFGS step = 0.000143053 Function value and RMS = -10089.7041788194 0.0001327361 after 4554 LBFGS steps Proposed step size: 0.0003225005 New energy: -10089.7041788865 LBFGS step = 0.000322501 Function value and RMS = -10089.7041788865 0.0001690512 after 4555 LBFGS steps Proposed step size: 0.0005001400 New energy: -10089.7041790001 LBFGS step = 0.000500140 Function value and RMS = -10089.7041790001 0.0001783502 after 4556 LBFGS steps Proposed step size: 0.0012601899 New energy: -10089.7041788734 LBFGS step = 0.001260190 Function value and RMS = -10089.7041788734 0.0007407382 after 4557 LBFGS steps Proposed step size: 0.0001157483 New energy: -10089.7041792711 LBFGS step = 0.000115748 Function value and RMS = -10089.7041792711 0.0001678268 after 4558 LBFGS steps Proposed step size: 0.0000412747 New energy: -10089.7041792311 LBFGS step = 0.000041275 Function value and RMS = -10089.7041792311 0.0001204230 after 4559 LBFGS steps Proposed step size: 0.0003798551 New energy: -10089.7041793419 LBFGS step = 0.000379855 Function value and RMS = -10089.7041793419 0.0001568250 after 4560 LBFGS steps Proposed step size: 0.0005328600 New energy: -10089.7041795095 LBFGS step = 0.000532860 Function value and RMS = -10089.7041795095 0.0001843675 after 4561 LBFGS steps Proposed step size: 0.0015974829 New energy: -10089.7041795244 LBFGS step = 0.001597483 Function value and RMS = -10089.7041795244 0.0005826551 after 4562 LBFGS steps Proposed step size: 0.0002813377 New energy: -10089.7041797573 LBFGS step = 0.000281338 Function value and RMS = -10089.7041797573 0.0001358687 after 4563 LBFGS steps Proposed step size: 0.0000187943 New energy: -10089.7041797284 LBFGS step = 0.000018794 Function value and RMS = -10089.7041797284 0.0001241675 after 4564 LBFGS steps Proposed step size: 0.0003095992 New energy: -10089.7041798588 LBFGS step = 0.000309599 Function value and RMS = -10089.7041798588 0.0001610430 after 4565 LBFGS steps Proposed step size: 0.0006877253 New energy: -10089.7041799258 LBFGS step = 0.000687725 Function value and RMS = -10089.7041799258 0.0004696419 after 4566 LBFGS steps Proposed step size: 0.0002122568 New energy: -10089.7041800749 LBFGS step = 0.000212257 Function value and RMS = -10089.7041800749 0.0001591801 after 4567 LBFGS steps Proposed step size: 0.0002464760 New energy: -10089.7041800842 LBFGS step = 0.000246476 Function value and RMS = -10089.7041800842 0.0001133041 after 4568 LBFGS steps Proposed step size: 0.0004276674 New energy: -10089.7041802369 LBFGS step = 0.000427667 Function value and RMS = -10089.7041802369 0.0001447594 after 4569 LBFGS steps Proposed step size: 0.0005414660 New energy: -10089.7041802816 LBFGS step = 0.000541466 Function value and RMS = -10089.7041802816 0.0001705818 after 4570 LBFGS steps Proposed step size: 0.0011582723 New energy: -10089.7041802462 LBFGS step = 0.001158272 Function value and RMS = -10089.7041802462 0.0006201060 after 4571 LBFGS steps Proposed step size: 0.0002188965 New energy: -10089.7041805480 LBFGS step = 0.000218897 Function value and RMS = -10089.7041805480 0.0001367579 after 4572 LBFGS steps Proposed step size: 0.0000707025 New energy: -10089.7041804800 LBFGS step = 0.000070702 Function value and RMS = -10089.7041804800 0.0001092767 after 4573 LBFGS steps Proposed step size: 0.0001149725 New energy: -10089.7041805740 LBFGS step = 0.000114972 Function value and RMS = -10089.7041805740 0.0001462641 after 4574 LBFGS steps Proposed step size: 0.0004188726 New energy: -10089.7041807761 LBFGS step = 0.000418873 Function value and RMS = -10089.7041807761 0.0002362760 after 4575 LBFGS steps Proposed step size: 0.0007135989 New energy: -10089.7041807687 LBFGS step = 0.000713599 Function value and RMS = -10089.7041807687 0.0001837445 after 4576 LBFGS steps Proposed step size: 0.0003817492 New energy: -10089.7041809307 LBFGS step = 0.000381749 Function value and RMS = -10089.7041809307 0.0001238152 after 4577 LBFGS steps Proposed step size: 0.0005922100 New energy: -10089.7041809727 LBFGS step = 0.000592210 Function value and RMS = -10089.7041809727 0.0001754413 after 4578 LBFGS steps Proposed step size: 0.0003690836 New energy: -10089.7041811356 LBFGS step = 0.000369084 Function value and RMS = -10089.7041811356 0.0002329414 after 4579 LBFGS steps Proposed step size: 0.0001276465 New energy: -10089.7041810993 LBFGS step = 0.000127647 Function value and RMS = -10089.7041810993 0.0001640170 after 4580 LBFGS steps Proposed step size: 0.0003395327 New energy: -10089.7041812791 LBFGS step = 0.000339533 Function value and RMS = -10089.7041812791 0.0001573263 after 4581 LBFGS steps Proposed step size: 0.0002186683 New energy: -10089.7041813200 LBFGS step = 0.000218668 Function value and RMS = -10089.7041813200 0.0002084128 after 4582 LBFGS steps Proposed step size: 0.0001696687 New energy: -10089.7041812763 LBFGS step = 0.000169669 Function value and RMS = -10089.7041812763 0.0001714415 after 4583 LBFGS steps Proposed step size: 0.0008488417 New energy: -10089.7041815128 LBFGS step = 0.000848842 Function value and RMS = -10089.7041815128 0.0002248857 after 4584 LBFGS steps Proposed step size: 0.0004020491 New energy: -10089.7041815473 LBFGS step = 0.000402049 Function value and RMS = -10089.7041815473 0.0002419575 after 4585 LBFGS steps Proposed step size: 0.0000592320 New energy: -10089.7041815398 LBFGS step = 0.000059232 Function value and RMS = -10089.7041815398 0.0001427462 after 4586 LBFGS steps Proposed step size: 0.0000984540 New energy: -10089.7041816562 LBFGS step = 0.000098454 Function value and RMS = -10089.7041816562 0.0001141298 after 4587 LBFGS steps Proposed step size: 0.0002992120 New energy: -10089.7041817196 LBFGS step = 0.000299212 Function value and RMS = -10089.7041817196 0.0001575163 after 4588 LBFGS steps Proposed step size: 0.0005472741 New energy: -10089.7041818462 LBFGS step = 0.000547274 Function value and RMS = -10089.7041818462 0.0001726796 after 4589 LBFGS steps Proposed step size: 0.0018666111 New energy: -10089.7041813573 LBFGS step = 0.001866611 Function value and RMS = -10089.7041813573 0.0010665098 after 4590 LBFGS steps Proposed step size: 0.0007560476 New energy: -10089.7041821042 LBFGS step = 0.000756048 Function value and RMS = -10089.7041821042 0.0001373845 after 4591 LBFGS steps Proposed step size: 0.0000337018 New energy: -10089.7041820250 LBFGS step = 0.000033702 Function value and RMS = -10089.7041820250 0.0001061659 after 4592 LBFGS steps Proposed step size: 0.0003547492 New energy: -10089.7041821601 LBFGS step = 0.000354749 Function value and RMS = -10089.7041821601 0.0001294674 after 4593 LBFGS steps Proposed step size: 0.0004203309 New energy: -10089.7041822877 LBFGS step = 0.000420331 Function value and RMS = -10089.7041822877 0.0002161979 after 4594 LBFGS steps Proposed step size: 0.0007286714 New energy: -10089.7041823445 LBFGS step = 0.000728671 Function value and RMS = -10089.7041823445 0.0001524016 after 4595 LBFGS steps Proposed step size: 0.0002889814 New energy: -10089.7041823724 LBFGS step = 0.000288981 Function value and RMS = -10089.7041823724 0.0001311914 after 4596 LBFGS steps Proposed step size: 0.0003485307 New energy: -10089.7041825447 LBFGS step = 0.000348531 Function value and RMS = -10089.7041825447 0.0001534908 after 4597 LBFGS steps Proposed step size: 0.0002465196 New energy: -10089.7041825671 LBFGS step = 0.000246520 Function value and RMS = -10089.7041825671 0.0001532889 after 4598 LBFGS steps Proposed step size: 0.0004799291 New energy: -10089.7041826900 LBFGS step = 0.000479929 Function value and RMS = -10089.7041826900 0.0001488732 after 4599 LBFGS steps Proposed step size: 0.0005939513 New energy: -10089.7041826649 LBFGS step = 0.000593951 Function value and RMS = -10089.7041826649 0.0002817081 after 4600 LBFGS steps Proposed step size: 0.0000119142 New energy: -10089.7041827524 LBFGS step = 0.000011914 Function value and RMS = -10089.7041827524 0.0001249905 after 4601 LBFGS steps Proposed step size: 0.0000776584 New energy: -10089.7041827422 LBFGS step = 0.000077658 Function value and RMS = -10089.7041827422 0.0001107820 after 4602 LBFGS steps Proposed step size: 0.0002434324 New energy: -10089.7041829173 LBFGS step = 0.000243432 Function value and RMS = -10089.7041829173 0.0001418903 after 4603 LBFGS steps Proposed step size: 0.0004020914 New energy: -10089.7041829545 LBFGS step = 0.000402091 Function value and RMS = -10089.7041829545 0.0001532534 after 4604 LBFGS steps Proposed step size: 0.0010471668 New energy: -10089.7041828763 LBFGS step = 0.001047167 Function value and RMS = -10089.7041828763 0.0006035630 after 4605 LBFGS steps Proposed step size: 0.0001917541 New energy: -10089.7041830234 LBFGS step = 0.000191754 Function value and RMS = -10089.7041830234 0.0001215687 after 4606 LBFGS steps Proposed step size: 0.0000279326 New energy: -10089.7041830877 LBFGS step = 0.000027933 Function value and RMS = -10089.7041830877 0.0000916826 after 4607 LBFGS steps Proposed step size: 0.0002571898 New energy: -10089.7041831287 LBFGS step = 0.000257190 Function value and RMS = -10089.7041831287 0.0001207917 after 4608 LBFGS steps Proposed step size: 0.0003522734 New energy: -10089.7041832805 LBFGS step = 0.000352273 Function value and RMS = -10089.7041832805 0.0001494648 after 4609 LBFGS steps Proposed step size: 0.0009239555 New energy: -10089.7041832563 LBFGS step = 0.000923956 Function value and RMS = -10089.7041832563 0.0003357409 after 4610 LBFGS steps Proposed step size: 0.0001155247 New energy: -10089.7041833438 LBFGS step = 0.000115525 Function value and RMS = -10089.7041833438 0.0001022731 after 4611 LBFGS steps Proposed step size: 0.0000184835 New energy: -10089.7041833578 LBFGS step = 0.000018483 Function value and RMS = -10089.7041833578 0.0001004091 after 4612 LBFGS steps Proposed step size: 0.0001491865 New energy: -10089.7041834043 LBFGS step = 0.000149186 Function value and RMS = -10089.7041834043 0.0001357681 after 4613 LBFGS steps Proposed step size: 0.0003735165 New energy: -10089.7041835096 LBFGS step = 0.000373516 Function value and RMS = -10089.7041835096 0.0003217779 after 4614 LBFGS steps Proposed step size: 0.0002650125 New energy: -10089.7041836167 LBFGS step = 0.000265013 Function value and RMS = -10089.7041836167 0.0001406242 after 4615 LBFGS steps Proposed step size: 0.0002833473 New energy: -10089.7041836483 LBFGS step = 0.000283347 Function value and RMS = -10089.7041836483 0.0001059157 after 4616 LBFGS steps Proposed step size: 0.0003125396 New energy: -10089.7041836521 LBFGS step = 0.000312540 Function value and RMS = -10089.7041836521 0.0001289026 after 4617 LBFGS steps Proposed step size: 0.0004300281 New energy: -10089.7041837759 LBFGS step = 0.000430028 Function value and RMS = -10089.7041837759 0.0001644638 after 4618 LBFGS steps Proposed step size: 0.0007492645 New energy: -10089.7041837219 LBFGS step = 0.000749265 Function value and RMS = -10089.7041837219 0.0003219633 after 4619 LBFGS steps Proposed step size: 0.0001579967 New energy: -10089.7041839082 LBFGS step = 0.000157997 Function value and RMS = -10089.7041839082 0.0001092285 after 4620 LBFGS steps Proposed step size: 0.0000817979 New energy: -10089.7041839333 LBFGS step = 0.000081798 Function value and RMS = -10089.7041839333 0.0001052963 after 4621 LBFGS steps Proposed step size: 0.0000717829 New energy: -10089.7041841075 LBFGS step = 0.000071783 Function value and RMS = -10089.7041841075 0.0001351700 after 4622 LBFGS steps Proposed step size: 0.0003715381 New energy: -10089.7041840712 LBFGS step = 0.000371538 Function value and RMS = -10089.7041840712 0.0002266880 after 4623 LBFGS steps Proposed step size: 0.0005533162 New energy: -10089.7041841187 LBFGS step = 0.000553316 Function value and RMS = -10089.7041841187 0.0001529872 after 4624 LBFGS steps Proposed step size: 0.0002879618 New energy: -10089.7041841652 LBFGS step = 0.000287962 Function value and RMS = -10089.7041841652 0.0001074941 after 4625 LBFGS steps Proposed step size: 0.0005245818 New energy: -10089.7041842863 LBFGS step = 0.000524582 Function value and RMS = -10089.7041842863 0.0001621821 after 4626 LBFGS steps Proposed step size: 0.0002649508 New energy: -10089.7041843068 LBFGS step = 0.000264951 Function value and RMS = -10089.7041843068 0.0001883378 after 4627 LBFGS steps Proposed step size: 0.0001235099 New energy: -10089.7041844027 LBFGS step = 0.000123510 Function value and RMS = -10089.7041844027 0.0001453076 after 4628 LBFGS steps Proposed step size: 0.0003138378 New energy: -10089.7041844241 LBFGS step = 0.000313838 Function value and RMS = -10089.7041844241 0.0002115336 after 4629 LBFGS steps Proposed step size: 0.0001546137 New energy: -10089.7041844940 LBFGS step = 0.000154614 Function value and RMS = -10089.7041844940 0.0001812991 after 4630 LBFGS steps Proposed step size: 0.0000743569 New energy: -10089.7041845089 LBFGS step = 0.000074357 Function value and RMS = -10089.7041845089 0.0001424878 after 4631 LBFGS steps Proposed step size: 0.0006396345 New energy: -10089.7041847119 LBFGS step = 0.000639634 Function value and RMS = -10089.7041847119 0.0001359961 after 4632 LBFGS steps Proposed step size: 0.0003586085 New energy: -10089.7041846933 LBFGS step = 0.000358609 Function value and RMS = -10089.7041846933 0.0002399735 after 4633 LBFGS steps Proposed step size: 0.0000849581 New energy: -10089.7041846747 LBFGS step = 0.000084958 Function value and RMS = -10089.7041846747 0.0001429036 after 4634 LBFGS steps Proposed step size: 0.0002351461 New energy: -10089.7041848935 LBFGS step = 0.000235146 Function value and RMS = -10089.7041848935 0.0001049168 after 4635 LBFGS steps Proposed step size: 0.0001571510 New energy: -10089.7041848851 LBFGS step = 0.000157151 Function value and RMS = -10089.7041848851 0.0001174716 after 4636 LBFGS steps Proposed step size: 0.0004060000 New energy: -10089.7041849801 LBFGS step = 0.000406000 Function value and RMS = -10089.7041849801 0.0001549352 after 4637 LBFGS steps Proposed step size: 0.0007643162 New energy: -10089.7041849177 LBFGS step = 0.000764316 Function value and RMS = -10089.7041849177 0.0004841793 after 4638 LBFGS steps Proposed step size: 0.0002750277 New energy: -10089.7041850574 LBFGS step = 0.000275028 Function value and RMS = -10089.7041850574 0.0000983305 after 4639 LBFGS steps Proposed step size: 0.0000106073 New energy: -10089.7041850975 LBFGS step = 0.000010607 Function value and RMS = -10089.7041850975 0.0000856161 after 4640 LBFGS steps Proposed step size: 0.0001638758 New energy: -10089.7041851683 LBFGS step = 0.000163876 Function value and RMS = -10089.7041851683 0.0001208139 after 4641 LBFGS steps Proposed step size: 0.0003317719 New energy: -10089.7041851701 LBFGS step = 0.000331772 Function value and RMS = -10089.7041851701 0.0002474449 after 4642 LBFGS steps Proposed step size: 0.0003141178 New energy: -10089.7041853210 LBFGS step = 0.000314118 Function value and RMS = -10089.7041853210 0.0001378371 after 4643 LBFGS steps Proposed step size: 0.0003682302 New energy: -10089.7041852465 LBFGS step = 0.000368230 Function value and RMS = -10089.7041852465 0.0001070473 after 4644 LBFGS steps Proposed step size: 0.0003441966 New energy: -10089.7041853508 LBFGS step = 0.000344197 Function value and RMS = -10089.7041853508 0.0001436201 after 4645 LBFGS steps Proposed step size: 0.0004989557 New energy: -10089.7041854346 LBFGS step = 0.000498956 Function value and RMS = -10089.7041854346 0.0002197962 after 4646 LBFGS steps Proposed step size: 0.0001531774 New energy: -10089.7041854635 LBFGS step = 0.000153177 Function value and RMS = -10089.7041854635 0.0001351780 after 4647 LBFGS steps Proposed step size: 0.0000644796 New energy: -10089.7041855613 LBFGS step = 0.000064480 Function value and RMS = -10089.7041855613 0.0001159721 after 4648 LBFGS steps Proposed step size: 0.0001256347 New energy: -10089.7041856898 LBFGS step = 0.000125635 Function value and RMS = -10089.7041856898 0.0001518885 after 4649 LBFGS steps Proposed step size: 0.0003355770 New energy: -10089.7041856730 LBFGS step = 0.000335577 Function value and RMS = -10089.7041856730 0.0001949116 after 4650 LBFGS steps Proposed step size: 0.0002799308 New energy: -10089.7041857494 LBFGS step = 0.000279931 Function value and RMS = -10089.7041857494 0.0001293628 after 4651 LBFGS steps Proposed step size: 0.0004350213 New energy: -10089.7041858351 LBFGS step = 0.000435021 Function value and RMS = -10089.7041858351 0.0001245826 after 4652 LBFGS steps Proposed step size: 0.0003531697 New energy: -10089.7041858863 LBFGS step = 0.000353170 Function value and RMS = -10089.7041858863 0.0001595192 after 4653 LBFGS steps Proposed step size: 0.0004564152 New energy: -10089.7041859468 LBFGS step = 0.000456415 Function value and RMS = -10089.7041859468 0.0001518490 after 4654 LBFGS steps Proposed step size: 0.0003871283 New energy: -10089.7041860782 LBFGS step = 0.000387128 Function value and RMS = -10089.7041860782 0.0002230358 after 4655 LBFGS steps Proposed step size: 0.0000874455 New energy: -10089.7041860307 LBFGS step = 0.000087446 Function value and RMS = -10089.7041860307 0.0001130188 after 4656 LBFGS steps Proposed step size: 0.0000226409 New energy: -10089.7041860893 LBFGS step = 0.000022641 Function value and RMS = -10089.7041860893 0.0001131958 after 4657 LBFGS steps Proposed step size: 0.0002359763 New energy: -10089.7041861853 LBFGS step = 0.000235976 Function value and RMS = -10089.7041861853 0.0001488641 after 4658 LBFGS steps Proposed step size: 0.0005975938 New energy: -10089.7041861732 LBFGS step = 0.000597594 Function value and RMS = -10089.7041861732 0.0003097922 after 4659 LBFGS steps Proposed step size: 0.0001088809 New energy: -10089.7041862849 LBFGS step = 0.000108881 Function value and RMS = -10089.7041862849 0.0001170091 after 4660 LBFGS steps Proposed step size: 0.0002051582 New energy: -10089.7041863222 LBFGS step = 0.000205158 Function value and RMS = -10089.7041863222 0.0000973459 after 4661 LBFGS steps Proposed step size: 0.0003268271 New energy: -10089.7041863939 LBFGS step = 0.000326827 Function value and RMS = -10089.7041863939 0.0001277469 after 4662 LBFGS steps Proposed step size: 0.0004414979 New energy: -10089.7041864423 LBFGS step = 0.000441498 Function value and RMS = -10089.7041864423 0.0001552954 after 4663 LBFGS steps Proposed step size: 0.0008216123 New energy: -10089.7041864200 LBFGS step = 0.000821612 Function value and RMS = -10089.7041864200 0.0003835594 after 4664 LBFGS steps Proposed step size: 0.0002274326 New energy: -10089.7041865950 LBFGS step = 0.000227433 Function value and RMS = -10089.7041865950 0.0001057219 after 4665 LBFGS steps Proposed step size: 0.0000709384 New energy: -10089.7041865224 LBFGS step = 0.000070938 Function value and RMS = -10089.7041865224 0.0000947052 after 4666 LBFGS steps Proposed step size: 0.0000749500 New energy: -10089.7041865913 LBFGS step = 0.000074950 Function value and RMS = -10089.7041865913 0.0001298389 after 4667 LBFGS steps Proposed step size: 0.0003508603 New energy: -10089.7041866528 LBFGS step = 0.000350860 Function value and RMS = -10089.7041866528 0.0001614117 after 4668 LBFGS steps Proposed step size: 0.0008381867 New energy: -10089.7041867040 LBFGS step = 0.000838187 Function value and RMS = -10089.7041867040 0.0003383300 after 4669 LBFGS steps Proposed step size: 0.0000317030 New energy: -10089.7041868512 LBFGS step = 0.000031703 Function value and RMS = -10089.7041868512 0.0000945766 after 4670 LBFGS steps Proposed step size: 0.0000784621 New energy: -10089.7041867897 LBFGS step = 0.000078462 Function value and RMS = -10089.7041867897 0.0000888244 after 4671 LBFGS steps Proposed step size: 0.0002403750 New energy: -10089.7041869052 LBFGS step = 0.000240375 Function value and RMS = -10089.7041869052 0.0001244707 after 4672 LBFGS steps Proposed step size: 0.0003248726 New energy: -10089.7041868838 LBFGS step = 0.000324873 Function value and RMS = -10089.7041868838 0.0001939296 after 4673 LBFGS steps Proposed step size: 0.0004920560 New energy: -10089.7041870141 LBFGS step = 0.000492056 Function value and RMS = -10089.7041870141 0.0001496005 after 4674 LBFGS steps Proposed step size: 0.0000977810 New energy: -10089.7041870290 LBFGS step = 0.000097781 Function value and RMS = -10089.7041870290 0.0001013941 after 4675 LBFGS steps Proposed step size: 0.0001593814 New energy: -10089.7041871045 LBFGS step = 0.000159381 Function value and RMS = -10089.7041871045 0.0001478771 after 4676 LBFGS steps Proposed step size: 0.0002258379 New energy: -10089.7041872246 LBFGS step = 0.000225838 Function value and RMS = -10089.7041872246 0.0001698507 after 4677 LBFGS steps Proposed step size: 0.0003196163 New energy: -10089.7041871985 LBFGS step = 0.000319616 Function value and RMS = -10089.7041871985 0.0001394272 after 4678 LBFGS steps Proposed step size: 0.0006553216 New energy: -10089.7041872740 LBFGS step = 0.000655322 Function value and RMS = -10089.7041872740 0.0002724809 after 4679 LBFGS steps Proposed step size: 0.0002546190 New energy: -10089.7041873746 LBFGS step = 0.000254619 Function value and RMS = -10089.7041873746 0.0001350106 after 4680 LBFGS steps Proposed step size: 0.0000154589 New energy: -10089.7041874072 LBFGS step = 0.000015459 Function value and RMS = -10089.7041874072 0.0001195160 after 4681 LBFGS steps Proposed step size: 0.0002477582 New energy: -10089.7041874724 LBFGS step = 0.000247758 Function value and RMS = -10089.7041874724 0.0001540971 after 4682 LBFGS steps Proposed step size: 0.0004920529 New energy: -10089.7041875329 LBFGS step = 0.000492053 Function value and RMS = -10089.7041875329 0.0003232539 after 4683 LBFGS steps Proposed step size: 0.0000217092 New energy: -10089.7041875785 LBFGS step = 0.000021709 Function value and RMS = -10089.7041875785 0.0001374469 after 4684 LBFGS steps Proposed step size: 0.0001483784 New energy: -10089.7041875450 LBFGS step = 0.000148378 Function value and RMS = -10089.7041875450 0.0000938131 after 4685 LBFGS steps Proposed step size: 0.0003282934 New energy: -10089.7041877061 LBFGS step = 0.000328293 Function value and RMS = -10089.7041877061 0.0001284694 after 4686 LBFGS steps Proposed step size: 0.0004163675 New energy: -10089.7041876819 LBFGS step = 0.000416368 Function value and RMS = -10089.7041876819 0.0001373260 after 4687 LBFGS steps Proposed step size: 0.0007485715 New energy: -10089.7041877443 LBFGS step = 0.000748571 Function value and RMS = -10089.7041877443 0.0005014153 after 4688 LBFGS steps Proposed step size: 0.0001664877 New energy: -10089.7041879026 LBFGS step = 0.000166488 Function value and RMS = -10089.7041879026 0.0001308499 after 4689 LBFGS steps Proposed step size: 0.0000236713 New energy: -10089.7041879231 LBFGS step = 0.000023671 Function value and RMS = -10089.7041879231 0.0000862428 after 4690 LBFGS steps Proposed step size: 0.0002002543 New energy: -10089.7041879548 LBFGS step = 0.000200254 Function value and RMS = -10089.7041879548 0.0001157808 after 4691 LBFGS steps Proposed step size: 0.0003111389 New energy: -10089.7041880228 LBFGS step = 0.000311139 Function value and RMS = -10089.7041880228 0.0001567001 after 4692 LBFGS steps Proposed step size: 0.0008266847 New energy: -10089.7041881047 LBFGS step = 0.000826685 Function value and RMS = -10089.7041881047 0.0002241193 after 4693 LBFGS steps Proposed step size: 0.0002201964 New energy: -10089.7041881960 LBFGS step = 0.000220196 Function value and RMS = -10089.7041881960 0.0001186461 after 4694 LBFGS steps Proposed step size: 0.0002049283 New energy: -10089.7041881634 LBFGS step = 0.000204928 Function value and RMS = -10089.7041881634 0.0001284781 after 4695 LBFGS steps Proposed step size: 0.0003158796 New energy: -10089.7041882565 LBFGS step = 0.000315880 Function value and RMS = -10089.7041882565 0.0001591280 after 4696 LBFGS steps Proposed step size: 0.0007373093 New energy: -10089.7041883525 LBFGS step = 0.000737309 Function value and RMS = -10089.7041883525 0.0002557715 after 4697 LBFGS steps Proposed step size: 0.0000958795 New energy: -10089.7041884633 LBFGS step = 0.000095880 Function value and RMS = -10089.7041884633 0.0001081296 after 4698 LBFGS steps Proposed step size: 0.0001398750 New energy: -10089.7041884679 LBFGS step = 0.000139875 Function value and RMS = -10089.7041884679 0.0001089603 after 4699 LBFGS steps Proposed step size: 0.0002276744 New energy: -10089.7041885303 LBFGS step = 0.000227674 Function value and RMS = -10089.7041885303 0.0001223422 after 4700 LBFGS steps Proposed step size: 0.0006884364 New energy: -10089.7041885722 LBFGS step = 0.000688436 Function value and RMS = -10089.7041885722 0.0003652640 after 4701 LBFGS steps Proposed step size: 0.0001647860 New energy: -10089.7041886719 LBFGS step = 0.000164786 Function value and RMS = -10089.7041886719 0.0001170754 after 4702 LBFGS steps Proposed step size: 0.0000704575 New energy: -10089.7041886589 LBFGS step = 0.000070457 Function value and RMS = -10089.7041886589 0.0000888945 after 4703 LBFGS steps Proposed step size: 0.0002195125 New energy: -10089.7041886626 LBFGS step = 0.000219513 Function value and RMS = -10089.7041886626 0.0001159745 after 4704 LBFGS steps Proposed step size: 0.0003632830 New energy: -10089.7041887920 LBFGS step = 0.000363283 Function value and RMS = -10089.7041887920 0.0001420929 after 4705 LBFGS steps Proposed step size: 0.0009481171 New energy: -10089.7041888013 LBFGS step = 0.000948117 Function value and RMS = -10089.7041888013 0.0004083800 after 4706 LBFGS steps Proposed step size: 0.0000848395 New energy: -10089.7041888824 LBFGS step = 0.000084840 Function value and RMS = -10089.7041888824 0.0001031599 after 4707 LBFGS steps Proposed step size: 0.0000065375 New energy: -10089.7041889494 LBFGS step = 0.000006537 Function value and RMS = -10089.7041889494 0.0000870273 after 4708 LBFGS steps Proposed step size: 0.0001799720 New energy: -10089.7041890239 LBFGS step = 0.000179972 Function value and RMS = -10089.7041890239 0.0001133163 after 4709 LBFGS steps Proposed step size: 0.0003766453 New energy: -10089.7041890081 LBFGS step = 0.000376645 Function value and RMS = -10089.7041890081 0.0002398176 after 4710 LBFGS steps Proposed step size: 0.0002550696 New energy: -10089.7041890249 LBFGS step = 0.000255070 Function value and RMS = -10089.7041890249 0.0001216735 after 4711 LBFGS steps Proposed step size: 0.0002804141 New energy: -10089.7041891906 LBFGS step = 0.000280414 Function value and RMS = -10089.7041891906 0.0000989663 after 4712 LBFGS steps Proposed step size: 0.0002832333 New energy: -10089.7041891413 LBFGS step = 0.000283233 Function value and RMS = -10089.7041891413 0.0001254834 after 4713 LBFGS steps Proposed step size: 0.0004871982 New energy: -10089.7041892530 LBFGS step = 0.000487198 Function value and RMS = -10089.7041892530 0.0002390878 after 4714 LBFGS steps Proposed step size: 0.0002398657 New energy: -10089.7041893378 LBFGS step = 0.000239866 Function value and RMS = -10089.7041893378 0.0001222646 after 4715 LBFGS steps Proposed step size: 0.0000924783 New energy: -10089.7041893452 LBFGS step = 0.000092478 Function value and RMS = -10089.7041893452 0.0000976921 after 4716 LBFGS steps Proposed step size: 0.0001517143 New energy: -10089.7041894365 LBFGS step = 0.000151714 Function value and RMS = -10089.7041894365 0.0001197217 after 4717 LBFGS steps Proposed step size: 0.0003184980 New energy: -10089.7041894197 LBFGS step = 0.000318498 Function value and RMS = -10089.7041894197 0.0002095024 after 4718 LBFGS steps Proposed step size: 0.0002400664 New energy: -10089.7041894263 LBFGS step = 0.000240066 Function value and RMS = -10089.7041894263 0.0001215376 after 4719 LBFGS steps Proposed step size: 0.0002735410 New energy: -10089.7041895231 LBFGS step = 0.000273541 Function value and RMS = -10089.7041895231 0.0001027746 after 4720 LBFGS steps Proposed step size: 0.0002918969 New energy: -10089.7041895380 LBFGS step = 0.000291897 Function value and RMS = -10089.7041895380 0.0001354374 after 4721 LBFGS steps Proposed step size: 0.0004529543 New energy: -10089.7041895762 LBFGS step = 0.000452954 Function value and RMS = -10089.7041895762 0.0002024610 after 4722 LBFGS steps Proposed step size: 0.0001896100 New energy: -10089.7041897075 LBFGS step = 0.000189610 Function value and RMS = -10089.7041897075 0.0001272960 after 4723 LBFGS steps Proposed step size: 0.0001890288 New energy: -10089.7041897196 LBFGS step = 0.000189029 Function value and RMS = -10089.7041897196 0.0001164468 after 4724 LBFGS steps Proposed step size: 0.0002005731 New energy: -10089.7041898081 LBFGS step = 0.000200573 Function value and RMS = -10089.7041898081 0.0001562721 after 4725 LBFGS steps Proposed step size: 0.0003408920 New energy: -10089.7041898873 LBFGS step = 0.000340892 Function value and RMS = -10089.7041898873 0.0001459989 after 4726 LBFGS steps Proposed step size: 0.0003809952 New energy: -10089.7041899199 LBFGS step = 0.000380995 Function value and RMS = -10089.7041899199 0.0001505005 after 4727 LBFGS steps Proposed step size: 0.0004407427 New energy: -10089.7041899618 LBFGS step = 0.000440743 Function value and RMS = -10089.7041899618 0.0001426402 after 4728 LBFGS steps Proposed step size: 0.0002016325 New energy: -10089.7041900512 LBFGS step = 0.000201633 Function value and RMS = -10089.7041900512 0.0001348918 after 4729 LBFGS steps Proposed step size: 0.0003343939 New energy: -10089.7041901918 LBFGS step = 0.000334394 Function value and RMS = -10089.7041901918 0.0001662371 after 4730 LBFGS steps Proposed step size: 0.0003523681 New energy: -10089.7041902347 LBFGS step = 0.000352368 Function value and RMS = -10089.7041902347 0.0001820282 after 4731 LBFGS steps Proposed step size: 0.0002113721 New energy: -10089.7041903390 LBFGS step = 0.000211372 Function value and RMS = -10089.7041903390 0.0001362066 after 4732 LBFGS steps Proposed step size: 0.0004787591 New energy: -10089.7041903967 LBFGS step = 0.000478759 Function value and RMS = -10089.7041903967 0.0001754633 after 4733 LBFGS steps Proposed step size: 0.0003949144 New energy: -10089.7041904228 LBFGS step = 0.000394914 Function value and RMS = -10089.7041904228 0.0002034968 after 4734 LBFGS steps Proposed step size: 0.0001992255 New energy: -10089.7041905001 LBFGS step = 0.000199226 Function value and RMS = -10089.7041905001 0.0001526151 after 4735 LBFGS steps Proposed step size: 0.0005893546 New energy: -10089.7041906165 LBFGS step = 0.000589355 Function value and RMS = -10089.7041906165 0.0001770198 after 4736 LBFGS steps Proposed step size: 0.0003231846 New energy: -10089.7041906780 LBFGS step = 0.000323185 Function value and RMS = -10089.7041906780 0.0002039993 after 4737 LBFGS steps Proposed step size: 0.0001347458 New energy: -10089.7041908083 LBFGS step = 0.000134746 Function value and RMS = -10089.7041908083 0.0001562637 after 4738 LBFGS steps Proposed step size: 0.0006162580 New energy: -10089.7041908950 LBFGS step = 0.000616258 Function value and RMS = -10089.7041908950 0.0001761056 after 4739 LBFGS steps Proposed step size: 0.0003405353 New energy: -10089.7041908838 LBFGS step = 0.000340535 Function value and RMS = -10089.7041908838 0.0002503837 after 4740 LBFGS steps Proposed step size: 0.0000440135 New energy: -10089.7041909825 LBFGS step = 0.000044013 Function value and RMS = -10089.7041909825 0.0001598134 after 4741 LBFGS steps Proposed step size: 0.0003488320 New energy: -10089.7041910877 LBFGS step = 0.000348832 Function value and RMS = -10089.7041910877 0.0001244770 after 4742 LBFGS steps Proposed step size: 0.0002879478 New energy: -10089.7041910728 LBFGS step = 0.000287948 Function value and RMS = -10089.7041910728 0.0001388273 after 4743 LBFGS steps Proposed step size: 0.0007908678 New energy: -10089.7041911967 LBFGS step = 0.000790868 Function value and RMS = -10089.7041911967 0.0002646488 after 4744 LBFGS steps Proposed step size: 0.0008761562 New energy: -10089.7041913178 LBFGS step = 0.000876156 Function value and RMS = -10089.7041913178 0.0002633497 after 4745 LBFGS steps Proposed step size: 0.0001509298 New energy: -10089.7041914547 LBFGS step = 0.000150930 Function value and RMS = -10089.7041914547 0.0001185090 after 4746 LBFGS steps Proposed step size: 0.0000136390 New energy: -10089.7041914128 LBFGS step = 0.000013639 Function value and RMS = -10089.7041914128 0.0001171974 after 4747 LBFGS steps Proposed step size: 0.0002452031 New energy: -10089.7041914836 LBFGS step = 0.000245203 Function value and RMS = -10089.7041914836 0.0001735193 after 4748 LBFGS steps Proposed step size: 0.0006320436 New energy: -10089.7041915637 LBFGS step = 0.000632044 Function value and RMS = -10089.7041915637 0.0002414016 after 4749 LBFGS steps Proposed step size: 0.0004267573 New energy: -10089.7041916717 LBFGS step = 0.000426757 Function value and RMS = -10089.7041916717 0.0001359797 after 4750 LBFGS steps Proposed step size: 0.0004781274 New energy: -10089.7041917956 LBFGS step = 0.000478127 Function value and RMS = -10089.7041917956 0.0001347394 after 4751 LBFGS steps Proposed step size: 0.0004149585 New energy: -10089.7041918412 LBFGS step = 0.000414959 Function value and RMS = -10089.7041918412 0.0001846521 after 4752 LBFGS steps Proposed step size: 0.0006991343 New energy: -10089.7041919734 LBFGS step = 0.000699134 Function value and RMS = -10089.7041919734 0.0002303664 after 4753 LBFGS steps Proposed step size: 0.0003276622 New energy: -10089.7041919958 LBFGS step = 0.000327662 Function value and RMS = -10089.7041919958 0.0001638010 after 4754 LBFGS steps Proposed step size: 0.0002225090 New energy: -10089.7041921318 LBFGS step = 0.000222509 Function value and RMS = -10089.7041921318 0.0001461011 after 4755 LBFGS steps Proposed step size: 0.0002516048 New energy: -10089.7041922174 LBFGS step = 0.000251605 Function value and RMS = -10089.7041922174 0.0001951062 after 4756 LBFGS steps Proposed step size: 0.0003934573 New energy: -10089.7041923078 LBFGS step = 0.000393457 Function value and RMS = -10089.7041923078 0.0001813975 after 4757 LBFGS steps Proposed step size: 0.0006942789 New energy: -10089.7041924242 LBFGS step = 0.000694279 Function value and RMS = -10089.7041924242 0.0001980985 after 4758 LBFGS steps Proposed step size: 0.0005646827 New energy: -10089.7041925509 LBFGS step = 0.000564683 Function value and RMS = -10089.7041925509 0.0001607963 after 4759 LBFGS steps Proposed step size: 0.0003406348 New energy: -10089.7041925509 LBFGS step = 0.000340635 Function value and RMS = -10089.7041925509 0.0001607666 after 4760 LBFGS steps Proposed step size: 0.0006346293 New energy: -10089.7041926952 LBFGS step = 0.000634629 Function value and RMS = -10089.7041926952 0.0002118073 after 4761 LBFGS steps Proposed step size: 0.0005310315 New energy: -10089.7041928219 LBFGS step = 0.000531032 Function value and RMS = -10089.7041928219 0.0002289775 after 4762 LBFGS steps Proposed step size: 0.0002506992 New energy: -10089.7041928750 LBFGS step = 0.000250699 Function value and RMS = -10089.7041928750 0.0001694438 after 4763 LBFGS steps Proposed step size: 0.0004381217 New energy: -10089.7041930174 LBFGS step = 0.000438122 Function value and RMS = -10089.7041930174 0.0001783490 after 4764 LBFGS steps Proposed step size: 0.0004410133 New energy: -10089.7041930649 LBFGS step = 0.000441013 Function value and RMS = -10089.7041930649 0.0001961705 after 4765 LBFGS steps Proposed step size: 0.0007962140 New energy: -10089.7041932279 LBFGS step = 0.000796214 Function value and RMS = -10089.7041932279 0.0001819360 after 4766 LBFGS steps Proposed step size: 0.0009552065 New energy: -10089.7041932801 LBFGS step = 0.000955206 Function value and RMS = -10089.7041932801 0.0002977765 after 4767 LBFGS steps Proposed step size: 0.0002380962 New energy: -10089.7041934021 LBFGS step = 0.000238096 Function value and RMS = -10089.7041934021 0.0001766507 after 4768 LBFGS steps Proposed step size: 0.0002990735 New energy: -10089.7041935213 LBFGS step = 0.000299073 Function value and RMS = -10089.7041935213 0.0001715780 after 4769 LBFGS steps Proposed step size: 0.0004741427 New energy: -10089.7041936368 LBFGS step = 0.000474143 Function value and RMS = -10089.7041936368 0.0001963602 after 4770 LBFGS steps Proposed step size: 0.0011582230 New energy: -10089.7041937141 LBFGS step = 0.001158223 Function value and RMS = -10089.7041937141 0.0004340763 after 4771 LBFGS steps Proposed step size: 0.0003672911 New energy: -10089.7041938407 LBFGS step = 0.000367291 Function value and RMS = -10089.7041938407 0.0001778757 after 4772 LBFGS steps Proposed step size: 0.0003177423 New energy: -10089.7041939721 LBFGS step = 0.000317742 Function value and RMS = -10089.7041939721 0.0001428113 after 4773 LBFGS steps Proposed step size: 0.0005418679 New energy: -10089.7041940773 LBFGS step = 0.000541868 Function value and RMS = -10089.7041940773 0.0001809343 after 4774 LBFGS steps Proposed step size: 0.0009167655 New energy: -10089.7041941574 LBFGS step = 0.000916765 Function value and RMS = -10089.7041941574 0.0003179212 after 4775 LBFGS steps Proposed step size: 0.0008412132 New energy: -10089.7041943101 LBFGS step = 0.000841213 Function value and RMS = -10089.7041943101 0.0001886201 after 4776 LBFGS steps Proposed step size: 0.0005793896 New energy: -10089.7041944489 LBFGS step = 0.000579390 Function value and RMS = -10089.7041944489 0.0001524820 after 4777 LBFGS steps Proposed step size: 0.0006840590 New energy: -10089.7041945867 LBFGS step = 0.000684059 Function value and RMS = -10089.7041945867 0.0002697640 after 4778 LBFGS steps Proposed step size: 0.0004729895 New energy: -10089.7041947078 LBFGS step = 0.000472989 Function value and RMS = -10089.7041947078 0.0002121377 after 4779 LBFGS steps Proposed step size: 0.0003474580 New energy: -10089.7041948419 LBFGS step = 0.000347458 Function value and RMS = -10089.7041948419 0.0001781491 after 4780 LBFGS steps Proposed step size: 0.0008786555 New energy: -10089.7041949788 LBFGS step = 0.000878656 Function value and RMS = -10089.7041949788 0.0002457846 after 4781 LBFGS steps Proposed step size: 0.0007457790 New energy: -10089.7041950375 LBFGS step = 0.000745779 Function value and RMS = -10089.7041950375 0.0002657580 after 4782 LBFGS steps Proposed step size: 0.0001959476 New energy: -10089.7041951213 LBFGS step = 0.000195948 Function value and RMS = -10089.7041951213 0.0001872603 after 4783 LBFGS steps Proposed step size: 0.0007633611 New energy: -10089.7041953383 LBFGS step = 0.000763361 Function value and RMS = -10089.7041953383 0.0001752616 after 4784 LBFGS steps Proposed step size: 0.0004575566 New energy: -10089.7041954407 LBFGS step = 0.000457557 Function value and RMS = -10089.7041954407 0.0002179403 after 4785 LBFGS steps Proposed step size: 0.0007334941 New energy: -10089.7041955777 LBFGS step = 0.000733494 Function value and RMS = -10089.7041955777 0.0001996382 after 4786 LBFGS steps Proposed step size: 0.0014082154 New energy: -10089.7041956577 LBFGS step = 0.001408215 Function value and RMS = -10089.7041956577 0.0005254690 after 4787 LBFGS steps Proposed step size: 0.0002481386 New energy: -10089.7041958999 LBFGS step = 0.000248139 Function value and RMS = -10089.7041958999 0.0001821114 after 4788 LBFGS steps Proposed step size: 0.0000739553 New energy: -10089.7041959604 LBFGS step = 0.000073955 Function value and RMS = -10089.7041959604 0.0001472472 after 4789 LBFGS steps Proposed step size: 0.0004485159 New energy: -10089.7041960526 LBFGS step = 0.000448516 Function value and RMS = -10089.7041960526 0.0001838611 after 4790 LBFGS steps Proposed step size: 0.0009179460 New energy: -10089.7041961746 LBFGS step = 0.000917946 Function value and RMS = -10089.7041961746 0.0003336203 after 4791 LBFGS steps Proposed step size: 0.0010437902 New energy: -10089.7041964419 LBFGS step = 0.001043790 Function value and RMS = -10089.7041964419 0.0001945629 after 4792 LBFGS steps Proposed step size: 0.0007407897 New energy: -10089.7041965509 LBFGS step = 0.000740790 Function value and RMS = -10089.7041965509 0.0001568773 after 4793 LBFGS steps Proposed step size: 0.0009473234 New energy: -10089.7041966850 LBFGS step = 0.000947323 Function value and RMS = -10089.7041966850 0.0002738165 after 4794 LBFGS steps Proposed step size: 0.0004115312 New energy: -10089.7041968023 LBFGS step = 0.000411531 Function value and RMS = -10089.7041968023 0.0002047785 after 4795 LBFGS steps Proposed step size: 0.0004406482 New energy: -10089.7041969188 LBFGS step = 0.000440648 Function value and RMS = -10089.7041969188 0.0001986393 after 4796 LBFGS steps Proposed step size: 0.0008989481 New energy: -10089.7041970482 LBFGS step = 0.000898948 Function value and RMS = -10089.7041970482 0.0002666686 after 4797 LBFGS steps Proposed step size: 0.0010972106 New energy: -10089.7041971888 LBFGS step = 0.001097211 Function value and RMS = -10089.7041971888 0.0003167679 after 4798 LBFGS steps Proposed step size: 0.0001810853 New energy: -10089.7041973080 LBFGS step = 0.000181085 Function value and RMS = -10089.7041973080 0.0001890548 after 4799 LBFGS steps Proposed step size: 0.0006763046 New energy: -10089.7041975120 LBFGS step = 0.000676305 Function value and RMS = -10089.7041975120 0.0001923747 after 4800 LBFGS steps Proposed step size: 0.0006619296 New energy: -10089.7041976666 LBFGS step = 0.000661930 Function value and RMS = -10089.7041976666 0.0002103898 after 4801 LBFGS steps Proposed step size: 0.0017127196 New energy: -10089.7041976303 LBFGS step = 0.001712720 Function value and RMS = -10089.7041976303 0.0006415644 after 4802 LBFGS steps Proposed step size: 0.0002153704 New energy: -10089.7041978659 LBFGS step = 0.000215370 Function value and RMS = -10089.7041978659 0.0001783654 after 4803 LBFGS steps Proposed step size: 0.0000598283 New energy: -10089.7041980186 LBFGS step = 0.000059828 Function value and RMS = -10089.7041980186 0.0001387829 after 4804 LBFGS steps Proposed step size: 0.0004522459 New energy: -10089.7041980987 LBFGS step = 0.000452246 Function value and RMS = -10089.7041980987 0.0001868853 after 4805 LBFGS steps Proposed step size: 0.0007994318 New energy: -10089.7041982496 LBFGS step = 0.000799432 Function value and RMS = -10089.7041982496 0.0002584474 after 4806 LBFGS steps Proposed step size: 0.0015189460 New energy: -10089.7041984061 LBFGS step = 0.001518946 Function value and RMS = -10089.7041984061 0.0002611970 after 4807 LBFGS steps Proposed step size: 0.0003383586 New energy: -10089.7041985700 LBFGS step = 0.000338359 Function value and RMS = -10089.7041985700 0.0001600401 after 4808 LBFGS steps Proposed step size: 0.0003994806 New energy: -10089.7041986492 LBFGS step = 0.000399481 Function value and RMS = -10089.7041986492 0.0001963339 after 4809 LBFGS steps Proposed step size: 0.0005783597 New energy: -10089.7041987786 LBFGS step = 0.000578360 Function value and RMS = -10089.7041987786 0.0002566562 after 4810 LBFGS steps Proposed step size: 0.0010471908 New energy: -10089.7041989658 LBFGS step = 0.001047191 Function value and RMS = -10089.7041989658 0.0002078643 after 4811 LBFGS steps Proposed step size: 0.0007517694 New energy: -10089.7041991502 LBFGS step = 0.000751769 Function value and RMS = -10089.7041991502 0.0001911588 after 4812 LBFGS steps Proposed step size: 0.0007973492 New energy: -10089.7041992750 LBFGS step = 0.000797349 Function value and RMS = -10089.7041992750 0.0002058451 after 4813 LBFGS steps Proposed step size: 0.0004850727 New energy: -10089.7041994063 LBFGS step = 0.000485073 Function value and RMS = -10089.7041994063 0.0002121378 after 4814 LBFGS steps Proposed step size: 0.0007951243 New energy: -10089.7041995907 LBFGS step = 0.000795124 Function value and RMS = -10089.7041995907 0.0002170554 after 4815 LBFGS steps Proposed step size: 0.0009457979 New energy: -10089.7041996298 LBFGS step = 0.000945798 Function value and RMS = -10089.7041996298 0.0002523117 after 4816 LBFGS steps Proposed step size: 0.0003292330 New energy: -10089.7041997984 LBFGS step = 0.000329233 Function value and RMS = -10089.7041997984 0.0001870120 after 4817 LBFGS steps Proposed step size: 0.0007281153 New energy: -10089.7041999800 LBFGS step = 0.000728115 Function value and RMS = -10089.7041999800 0.0001955103 after 4818 LBFGS steps Proposed step size: 0.0008582372 New energy: -10089.7042001104 LBFGS step = 0.000858237 Function value and RMS = -10089.7042001104 0.0002800749 after 4819 LBFGS steps Proposed step size: 0.0007785096 New energy: -10089.7042002277 LBFGS step = 0.000778510 Function value and RMS = -10089.7042002277 0.0002088280 after 4820 LBFGS steps Proposed step size: 0.0011138866 New energy: -10089.7042003972 LBFGS step = 0.001113887 Function value and RMS = -10089.7042003972 0.0002349857 after 4821 LBFGS steps Proposed step size: 0.0007305703 New energy: -10089.7042004922 LBFGS step = 0.000730570 Function value and RMS = -10089.7042004922 0.0002353483 after 4822 LBFGS steps Proposed step size: 0.0005700312 New energy: -10089.7042006878 LBFGS step = 0.000570031 Function value and RMS = -10089.7042006878 0.0002126401 after 4823 LBFGS steps Proposed step size: 0.0012578813 New energy: -10089.7042008536 LBFGS step = 0.001257881 Function value and RMS = -10089.7042008536 0.0004780519 after 4824 LBFGS steps Proposed step size: 0.0002369350 New energy: -10089.7042009933 LBFGS step = 0.000236935 Function value and RMS = -10089.7042009933 0.0001911428 after 4825 LBFGS steps Proposed step size: 0.0001855159 New energy: -10089.7042010790 LBFGS step = 0.000185516 Function value and RMS = -10089.7042010790 0.0001769905 after 4826 LBFGS steps Proposed step size: 0.0008734122 New energy: -10089.7042013239 LBFGS step = 0.000873412 Function value and RMS = -10089.7042013239 0.0002211290 after 4827 LBFGS steps Proposed step size: 0.0011975405 New energy: -10089.7042014636 LBFGS step = 0.001197541 Function value and RMS = -10089.7042014636 0.0004053421 after 4828 LBFGS steps Proposed step size: 0.0009008637 New energy: -10089.7042016219 LBFGS step = 0.000900864 Function value and RMS = -10089.7042016219 0.0002140071 after 4829 LBFGS steps Proposed step size: 0.0007470628 New energy: -10089.7042017980 LBFGS step = 0.000747063 Function value and RMS = -10089.7042017980 0.0001618679 after 4830 LBFGS steps Proposed step size: 0.0006607443 New energy: -10089.7042019181 LBFGS step = 0.000660744 Function value and RMS = -10089.7042019181 0.0002158207 after 4831 LBFGS steps Proposed step size: 0.0010453179 New energy: -10089.7042019954 LBFGS step = 0.001045318 Function value and RMS = -10089.7042019954 0.0003341839 after 4832 LBFGS steps Proposed step size: 0.0004075677 New energy: -10089.7042021677 LBFGS step = 0.000407568 Function value and RMS = -10089.7042021677 0.0001868944 after 4833 LBFGS steps Proposed step size: 0.0004146179 New energy: -10089.7042023391 LBFGS step = 0.000414618 Function value and RMS = -10089.7042023391 0.0001694686 after 4834 LBFGS steps Proposed step size: 0.0005548867 New energy: -10089.7042024024 LBFGS step = 0.000554887 Function value and RMS = -10089.7042024024 0.0002261704 after 4835 LBFGS steps Proposed step size: 0.0011380517 New energy: -10089.7042025402 LBFGS step = 0.001138052 Function value and RMS = -10089.7042025402 0.0002919596 after 4836 LBFGS steps Proposed step size: 0.0006334821 New energy: -10089.7042027144 LBFGS step = 0.000633482 Function value and RMS = -10089.7042027144 0.0001826575 after 4837 LBFGS steps Proposed step size: 0.0006645335 New energy: -10089.7042028448 LBFGS step = 0.000664533 Function value and RMS = -10089.7042028448 0.0001751040 after 4838 LBFGS steps Proposed step size: 0.0005316008 New energy: -10089.7042029612 LBFGS step = 0.000531601 Function value and RMS = -10089.7042029612 0.0002275479 after 4839 LBFGS steps Proposed step size: 0.0007611415 New energy: -10089.7042030701 LBFGS step = 0.000761142 Function value and RMS = -10089.7042030701 0.0002097846 after 4840 LBFGS steps Proposed step size: 0.0007327867 New energy: -10089.7042032881 LBFGS step = 0.000732787 Function value and RMS = -10089.7042032881 0.0002260037 after 4841 LBFGS steps Proposed step size: 0.0005301423 New energy: -10089.7042033989 LBFGS step = 0.000530142 Function value and RMS = -10089.7042033989 0.0001829528 after 4842 LBFGS steps Proposed step size: 0.0003724573 New energy: -10089.7042034222 LBFGS step = 0.000372457 Function value and RMS = -10089.7042034222 0.0001857824 after 4843 LBFGS steps Proposed step size: 0.0009085121 New energy: -10089.7042036336 LBFGS step = 0.000908512 Function value and RMS = -10089.7042036336 0.0002616997 after 4844 LBFGS steps Proposed step size: 0.0007105945 New energy: -10089.7042037426 LBFGS step = 0.000710595 Function value and RMS = -10089.7042037426 0.0002081429 after 4845 LBFGS steps Proposed step size: 0.0005483589 New energy: -10089.7042038469 LBFGS step = 0.000548359 Function value and RMS = -10089.7042038469 0.0001907898 after 4846 LBFGS steps Proposed step size: 0.0009050349 New energy: -10089.7042040257 LBFGS step = 0.000905035 Function value and RMS = -10089.7042040257 0.0002494865 after 4847 LBFGS steps Proposed step size: 0.0007838566 New energy: -10089.7042042036 LBFGS step = 0.000783857 Function value and RMS = -10089.7042042036 0.0002475297 after 4848 LBFGS steps Proposed step size: 0.0004120544 New energy: -10089.7042042455 LBFGS step = 0.000412054 Function value and RMS = -10089.7042042455 0.0001920544 after 4849 LBFGS steps Proposed step size: 0.0007375158 New energy: -10089.7042044820 LBFGS step = 0.000737516 Function value and RMS = -10089.7042044820 0.0002249266 after 4850 LBFGS steps Proposed step size: 0.0007454793 New energy: -10089.7042045621 LBFGS step = 0.000745479 Function value and RMS = -10089.7042045621 0.0003099053 after 4851 LBFGS steps Proposed step size: 0.0003553586 New energy: -10089.7042047540 LBFGS step = 0.000355359 Function value and RMS = -10089.7042047540 0.0002090373 after 4852 LBFGS steps Proposed step size: 0.0010786816 New energy: -10089.7042049607 LBFGS step = 0.001078682 Function value and RMS = -10089.7042049607 0.0001750814 after 4853 LBFGS steps Proposed step size: 0.0005980641 New energy: -10089.7042049989 LBFGS step = 0.000598064 Function value and RMS = -10089.7042049989 0.0002154107 after 4854 LBFGS steps Proposed step size: 0.0013625324 New energy: -10089.7042052047 LBFGS step = 0.001362532 Function value and RMS = -10089.7042052047 0.0001976522 after 4855 LBFGS steps Proposed step size: 0.0007444980 New energy: -10089.7042053752 LBFGS step = 0.000744498 Function value and RMS = -10089.7042053752 0.0003175691 after 4856 LBFGS steps Proposed step size: 0.0002185795 New energy: -10089.7042054208 LBFGS step = 0.000218579 Function value and RMS = -10089.7042054208 0.0001936875 after 4857 LBFGS steps Proposed step size: 0.0003543459 New energy: -10089.7042056136 LBFGS step = 0.000354346 Function value and RMS = -10089.7042056136 0.0001618477 after 4858 LBFGS steps Proposed step size: 0.0006333836 New energy: -10089.7042056788 LBFGS step = 0.000633384 Function value and RMS = -10089.7042056788 0.0002026897 after 4859 LBFGS steps Proposed step size: 0.0013865630 New energy: -10089.7042058818 LBFGS step = 0.001386563 Function value and RMS = -10089.7042058818 0.0002842052 after 4860 LBFGS steps Proposed step size: 0.0005636499 New energy: -10089.7042059442 LBFGS step = 0.000563650 Function value and RMS = -10089.7042059442 0.0001776944 after 4861 LBFGS steps Proposed step size: 0.0004802122 New energy: -10089.7042060941 LBFGS step = 0.000480212 Function value and RMS = -10089.7042060941 0.0001781306 after 4862 LBFGS steps Proposed step size: 0.0006377153 New energy: -10089.7042062348 LBFGS step = 0.000637715 Function value and RMS = -10089.7042062348 0.0002346310 after 4863 LBFGS steps Proposed step size: 0.0009802171 New energy: -10089.7042063577 LBFGS step = 0.000980217 Function value and RMS = -10089.7042063577 0.0002733312 after 4864 LBFGS steps Proposed step size: 0.0003277009 New energy: -10089.7042064378 LBFGS step = 0.000327701 Function value and RMS = -10089.7042064378 0.0001743656 after 4865 LBFGS steps Proposed step size: 0.0005818537 New energy: -10089.7042065784 LBFGS step = 0.000581854 Function value and RMS = -10089.7042065784 0.0001846637 after 4866 LBFGS steps Proposed step size: 0.0006396490 New energy: -10089.7042067070 LBFGS step = 0.000639649 Function value and RMS = -10089.7042067070 0.0002266874 after 4867 LBFGS steps Proposed step size: 0.0012461591 New energy: -10089.7042068793 LBFGS step = 0.001246159 Function value and RMS = -10089.7042068793 0.0002020441 after 4868 LBFGS steps Proposed step size: 0.0008146199 New energy: -10089.7042070301 LBFGS step = 0.000814620 Function value and RMS = -10089.7042070301 0.0002406121 after 4869 LBFGS steps Proposed step size: 0.0003812078 New energy: -10089.7042070450 LBFGS step = 0.000381208 Function value and RMS = -10089.7042070450 0.0001813334 after 4870 LBFGS steps Proposed step size: 0.0004063984 New energy: -10089.7042072527 LBFGS step = 0.000406398 Function value and RMS = -10089.7042072527 0.0001860615 after 4871 LBFGS steps Proposed step size: 0.0006931364 New energy: -10089.7042072723 LBFGS step = 0.000693136 Function value and RMS = -10089.7042072723 0.0002768060 after 4872 LBFGS steps Proposed step size: 0.0004575586 New energy: -10089.7042074325 LBFGS step = 0.000457559 Function value and RMS = -10089.7042074325 0.0001793763 after 4873 LBFGS steps Proposed step size: 0.0008736282 New energy: -10089.7042076113 LBFGS step = 0.000873628 Function value and RMS = -10089.7042076113 0.0001818012 after 4874 LBFGS steps Proposed step size: 0.0007463798 New energy: -10089.7042077146 LBFGS step = 0.000746380 Function value and RMS = -10089.7042077146 0.0002272683 after 4875 LBFGS steps Proposed step size: 0.0011346266 New energy: -10089.7042078115 LBFGS step = 0.001134627 Function value and RMS = -10089.7042078115 0.0001998174 after 4876 LBFGS steps Proposed step size: 0.0007173139 New energy: -10089.7042080006 LBFGS step = 0.000717314 Function value and RMS = -10089.7042080006 0.0002206130 after 4877 LBFGS steps Proposed step size: 0.0003629059 New energy: -10089.7042080881 LBFGS step = 0.000362906 Function value and RMS = -10089.7042080881 0.0001785935 after 4878 LBFGS steps Proposed step size: 0.0003740148 New energy: -10089.7042081589 LBFGS step = 0.000374015 Function value and RMS = -10089.7042081589 0.0001877606 after 4879 LBFGS steps Proposed step size: 0.0009342760 New energy: -10089.7042082902 LBFGS step = 0.000934276 Function value and RMS = -10089.7042082902 0.0003646648 after 4880 LBFGS steps Proposed step size: 0.0004525779 New energy: -10089.7042084578 LBFGS step = 0.000452578 Function value and RMS = -10089.7042084578 0.0001780093 after 4881 LBFGS steps Proposed step size: 0.0005382499 New energy: -10089.7042085445 LBFGS step = 0.000538250 Function value and RMS = -10089.7042085445 0.0001638654 after 4882 LBFGS steps Proposed step size: 0.0006737218 New energy: -10089.7042086944 LBFGS step = 0.000673722 Function value and RMS = -10089.7042086944 0.0001971584 after 4883 LBFGS steps Proposed step size: 0.0012165340 New energy: -10089.7042087857 LBFGS step = 0.001216534 Function value and RMS = -10089.7042087857 0.0004345406 after 4884 LBFGS steps Proposed step size: 0.0001897785 New energy: -10089.7042089347 LBFGS step = 0.000189778 Function value and RMS = -10089.7042089347 0.0001818661 after 4885 LBFGS steps Proposed step size: 0.0001386047 New energy: -10089.7042090455 LBFGS step = 0.000138605 Function value and RMS = -10089.7042090455 0.0001545132 after 4886 LBFGS steps Proposed step size: 0.0003447320 New energy: -10089.7042091433 LBFGS step = 0.000344732 Function value and RMS = -10089.7042091433 0.0001899402 after 4887 LBFGS steps Proposed step size: 0.0008499281 New energy: -10089.7042092597 LBFGS step = 0.000849928 Function value and RMS = -10089.7042092597 0.0002604233 after 4888 LBFGS steps Proposed step size: 0.0016550912 New energy: -10089.7042094059 LBFGS step = 0.001655091 Function value and RMS = -10089.7042094059 0.0003555704 after 4889 LBFGS steps Proposed step size: 0.0000224355 New energy: -10089.7042095801 LBFGS step = 0.000022435 Function value and RMS = -10089.7042095801 0.0001506879 after 4890 LBFGS steps Proposed step size: 0.0001386114 New energy: -10089.7042096779 LBFGS step = 0.000138611 Function value and RMS = -10089.7042096779 0.0001728346 after 4891 LBFGS steps Proposed step size: 0.0004302983 New energy: -10089.7042097924 LBFGS step = 0.000430298 Function value and RMS = -10089.7042097924 0.0002103379 after 4892 LBFGS steps Proposed step size: 0.0012996451 New energy: -10089.7042098958 LBFGS step = 0.001299645 Function value and RMS = -10089.7042098958 0.0005324295 after 4893 LBFGS steps Proposed step size: 0.0005652659 New energy: -10089.7042100383 LBFGS step = 0.000565266 Function value and RMS = -10089.7042100383 0.0001916236 after 4894 LBFGS steps Proposed step size: 0.0003515980 New energy: -10089.7042101929 LBFGS step = 0.000351598 Function value and RMS = -10089.7042101929 0.0001427660 after 4895 LBFGS steps Proposed step size: 0.0006306467 New energy: -10089.7042103354 LBFGS step = 0.000630647 Function value and RMS = -10089.7042103354 0.0001849812 after 4896 LBFGS steps Proposed step size: 0.0008401174 New energy: -10089.7042104462 LBFGS step = 0.000840117 Function value and RMS = -10089.7042104462 0.0002237516 after 4897 LBFGS steps Proposed step size: 0.0019999772 New energy: -10089.7042104602 LBFGS step = 0.001999977 Function value and RMS = -10089.7042104602 0.0005365073 after 4898 LBFGS steps Proposed step size: 0.0002025620 New energy: -10089.7042107219 LBFGS step = 0.000202562 Function value and RMS = -10089.7042107219 0.0001632669 after 4899 LBFGS steps Proposed step size: 0.0000627664 New energy: -10089.7042106977 LBFGS step = 0.000062766 Function value and RMS = -10089.7042106977 0.0001519510 after 4900 LBFGS steps Proposed step size: 0.0003233650 New energy: -10089.7042108774 LBFGS step = 0.000323365 Function value and RMS = -10089.7042108774 0.0001969628 after 4901 LBFGS steps Proposed step size: 0.0009430676 New energy: -10089.7042110525 LBFGS step = 0.000943068 Function value and RMS = -10089.7042110525 0.0003042694 after 4902 LBFGS steps Proposed step size: 0.0015758819 New energy: -10089.7042112900 LBFGS step = 0.001575882 Function value and RMS = -10089.7042112900 0.0002537355 after 4903 LBFGS steps Proposed step size: 0.0005620572 New energy: -10089.7042113254 LBFGS step = 0.000562057 Function value and RMS = -10089.7042113254 0.0001611725 after 4904 LBFGS steps Proposed step size: 0.0008505897 New energy: -10089.7042114958 LBFGS step = 0.000850590 Function value and RMS = -10089.7042114958 0.0002077222 after 4905 LBFGS steps Proposed step size: 0.0006252069 New energy: -10089.7042116392 LBFGS step = 0.000625207 Function value and RMS = -10089.7042116392 0.0002525795 after 4906 LBFGS steps Proposed step size: 0.0009520908 New energy: -10089.7042118460 LBFGS step = 0.000952091 Function value and RMS = -10089.7042118460 0.0002003691 after 4907 LBFGS steps Proposed step size: 0.0012585105 New energy: -10089.7042118991 LBFGS step = 0.001258510 Function value and RMS = -10089.7042118991 0.0004738487 after 4908 LBFGS steps Proposed step size: 0.0000631269 New energy: -10089.7042121021 LBFGS step = 0.000063127 Function value and RMS = -10089.7042121021 0.0001942968 after 4909 LBFGS steps Proposed step size: 0.0001162272 New energy: -10089.7042120369 LBFGS step = 0.000116227 Function value and RMS = -10089.7042120369 0.0001689787 after 4910 LBFGS steps Proposed step size: 0.0006405093 New energy: -10089.7042122576 LBFGS step = 0.000640509 Function value and RMS = -10089.7042122576 0.0001966200 after 4911 LBFGS steps Proposed step size: 0.0010688006 New energy: -10089.7042125361 LBFGS step = 0.001068801 Function value and RMS = -10089.7042125361 0.0002446880 after 4912 LBFGS steps Proposed step size: 0.0021398156 New energy: -10089.7042126311 LBFGS step = 0.002139816 Function value and RMS = -10089.7042126311 0.0003918062 after 4913 LBFGS steps Proposed step size: 0.0000715673 New energy: -10089.7042127512 LBFGS step = 0.000071567 Function value and RMS = -10089.7042127512 0.0001541339 after 4914 LBFGS steps Proposed step size: 0.0000315689 New energy: -10089.7042128369 LBFGS step = 0.000031569 Function value and RMS = -10089.7042128369 0.0001594939 after 4915 LBFGS steps Proposed step size: 0.0003868824 New energy: -10089.7042129086 LBFGS step = 0.000386882 Function value and RMS = -10089.7042129086 0.0002004514 after 4916 LBFGS steps Proposed step size: 0.0010729656 New energy: -10089.7042130269 LBFGS step = 0.001072966 Function value and RMS = -10089.7042130269 0.0004902668 after 4917 LBFGS steps Proposed step size: 0.0004195072 New energy: -10089.7042131899 LBFGS step = 0.000419507 Function value and RMS = -10089.7042131899 0.0001825098 after 4918 LBFGS steps Proposed step size: 0.0004583447 New energy: -10089.7042132532 LBFGS step = 0.000458345 Function value and RMS = -10089.7042132532 0.0001434586 after 4919 LBFGS steps Proposed step size: 0.0007200703 New energy: -10089.7042133622 LBFGS step = 0.000720070 Function value and RMS = -10089.7042133622 0.0001840831 after 4920 LBFGS steps Proposed step size: 0.0010328082 New energy: -10089.7042135755 LBFGS step = 0.001032808 Function value and RMS = -10089.7042135755 0.0002379843 after 4921 LBFGS steps Proposed step size: 0.0021061998 New energy: -10089.7042136025 LBFGS step = 0.002106200 Function value and RMS = -10089.7042136025 0.0005126364 after 4922 LBFGS steps Proposed step size: 0.0003604988 New energy: -10089.7042138455 LBFGS step = 0.000360499 Function value and RMS = -10089.7042138455 0.0001557064 after 4923 LBFGS steps Proposed step size: 0.0001512978 New energy: -10089.7042138726 LBFGS step = 0.000151298 Function value and RMS = -10089.7042138726 0.0001456949 after 4924 LBFGS steps Proposed step size: 0.0001922027 New energy: -10089.7042140188 LBFGS step = 0.000192203 Function value and RMS = -10089.7042140188 0.0001847648 after 4925 LBFGS steps Proposed step size: 0.0008899568 New energy: -10089.7042141333 LBFGS step = 0.000889957 Function value and RMS = -10089.7042141333 0.0003432750 after 4926 LBFGS steps Proposed step size: 0.0011377472 New energy: -10089.7042143401 LBFGS step = 0.001137747 Function value and RMS = -10089.7042143401 0.0002007018 after 4927 LBFGS steps Proposed step size: 0.0006716085 New energy: -10089.7042143885 LBFGS step = 0.000671609 Function value and RMS = -10089.7042143885 0.0001449838 after 4928 LBFGS steps Proposed step size: 0.0010973449 New energy: -10089.7042145710 LBFGS step = 0.001097345 Function value and RMS = -10089.7042145710 0.0002238691 after 4929 LBFGS steps Proposed step size: 0.0007057593 New energy: -10089.7042146968 LBFGS step = 0.000705759 Function value and RMS = -10089.7042146968 0.0002739021 after 4930 LBFGS steps Proposed step size: 0.0001043493 New energy: -10089.7042146539 LBFGS step = 0.000104349 Function value and RMS = -10089.7042146539 0.0001911753 after 4931 LBFGS steps Proposed step size: 0.0003698838 New energy: -10089.7042149166 LBFGS step = 0.000369884 Function value and RMS = -10089.7042149166 0.0001727131 after 4932 LBFGS steps Proposed step size: 0.0003613658 New energy: -10089.7042149231 LBFGS step = 0.000361366 Function value and RMS = -10089.7042149231 0.0002175263 after 4933 LBFGS steps Proposed step size: 0.0005883881 New energy: -10089.7042150460 LBFGS step = 0.000588388 Function value and RMS = -10089.7042150460 0.0002056380 after 4934 LBFGS steps Proposed step size: 0.0018946284 New energy: -10089.7042150637 LBFGS step = 0.001894628 Function value and RMS = -10089.7042150637 0.0006163580 after 4935 LBFGS steps Proposed step size: 0.0004374918 New energy: -10089.7042153850 LBFGS step = 0.000437492 Function value and RMS = -10089.7042153850 0.0001417420 after 4936 LBFGS steps Proposed step size: 0.0000575817 New energy: -10089.7042153180 LBFGS step = 0.000057582 Function value and RMS = -10089.7042153180 0.0001163476 after 4937 LBFGS steps Proposed step size: 0.0004715200 New energy: -10089.7042155182 LBFGS step = 0.000471520 Function value and RMS = -10089.7042155182 0.0001679975 after 4938 LBFGS steps Proposed step size: 0.0010526831 New energy: -10089.7042155052 LBFGS step = 0.001052683 Function value and RMS = -10089.7042155052 0.0005048309 after 4939 LBFGS steps Proposed step size: 0.0000435689 New energy: -10089.7042157231 LBFGS step = 0.000043569 Function value and RMS = -10089.7042157231 0.0001686688 after 4940 LBFGS steps Proposed step size: 0.0002684152 New energy: -10089.7042158106 LBFGS step = 0.000268415 Function value and RMS = -10089.7042158106 0.0001186621 after 4941 LBFGS steps Proposed step size: 0.0006677431 New energy: -10089.7042158600 LBFGS step = 0.000667743 Function value and RMS = -10089.7042158600 0.0001624743 after 4942 LBFGS steps Proposed step size: 0.0007117494 New energy: -10089.7042159690 LBFGS step = 0.000711749 Function value and RMS = -10089.7042159690 0.0001835356 after 4943 LBFGS steps Proposed step size: 0.0022006371 New energy: -10089.7042158926 LBFGS step = 0.002200637 Function value and RMS = -10089.7042158926 0.0007376887 after 4944 LBFGS steps Proposed step size: 0.0005649401 New energy: -10089.7042162279 LBFGS step = 0.000564940 Function value and RMS = -10089.7042162279 0.0001557637 after 4945 LBFGS steps Proposed step size: 0.0000945225 New energy: -10089.7042163005 LBFGS step = 0.000094523 Function value and RMS = -10089.7042163005 0.0001199254 after 4946 LBFGS steps Proposed step size: 0.0003105851 New energy: -10089.7042163638 LBFGS step = 0.000310585 Function value and RMS = -10089.7042163638 0.0001577830 after 4947 LBFGS steps Proposed step size: 0.0006997865 New energy: -10089.7042164570 LBFGS step = 0.000699787 Function value and RMS = -10089.7042164570 0.0002346587 after 4948 LBFGS steps Proposed step size: 0.0013710286 New energy: -10089.7042165557 LBFGS step = 0.001371029 Function value and RMS = -10089.7042165557 0.0002314758 after 4949 LBFGS steps Proposed step size: 0.0002650482 New energy: -10089.7042167038 LBFGS step = 0.000265048 Function value and RMS = -10089.7042167038 0.0001297301 after 4950 LBFGS steps Proposed step size: 0.0004232028 New energy: -10089.7042169003 LBFGS step = 0.000423203 Function value and RMS = -10089.7042169003 0.0001595555 after 4951 LBFGS steps Proposed step size: 0.0004054077 New energy: -10089.7042168900 LBFGS step = 0.000405408 Function value and RMS = -10089.7042168900 0.0002014625 after 4952 LBFGS steps Proposed step size: 0.0009227806 New energy: -10089.7042170456 LBFGS step = 0.000922781 Function value and RMS = -10089.7042170456 0.0002641924 after 4953 LBFGS steps Proposed step size: 0.0002378505 New energy: -10089.7042170931 LBFGS step = 0.000237850 Function value and RMS = -10089.7042170931 0.0001458358 after 4954 LBFGS steps Proposed step size: 0.0001174386 New energy: -10089.7042171685 LBFGS step = 0.000117439 Function value and RMS = -10089.7042171685 0.0001466967 after 4955 LBFGS steps Proposed step size: 0.0003192733 New energy: -10089.7042172616 LBFGS step = 0.000319273 Function value and RMS = -10089.7042172616 0.0001726612 after 4956 LBFGS steps Proposed step size: 0.0009091106 New energy: -10089.7042173268 LBFGS step = 0.000909111 Function value and RMS = -10089.7042173268 0.0003798883 after 4957 LBFGS steps Proposed step size: 0.0002000156 New energy: -10089.7042174079 LBFGS step = 0.000200016 Function value and RMS = -10089.7042174079 0.0001499860 after 4958 LBFGS steps Proposed step size: 0.0002435050 New energy: -10089.7042175317 LBFGS step = 0.000243505 Function value and RMS = -10089.7042175317 0.0001250126 after 4959 LBFGS steps Proposed step size: 0.0004054692 New energy: -10089.7042174954 LBFGS step = 0.000405469 Function value and RMS = -10089.7042174954 0.0001633882 after 4960 LBFGS steps Proposed step size: 0.0006569350 New energy: -10089.7042176574 LBFGS step = 0.000656935 Function value and RMS = -10089.7042176574 0.0002100810 after 4961 LBFGS steps Proposed step size: 0.0013277597 New energy: -10089.7042177012 LBFGS step = 0.001327760 Function value and RMS = -10089.7042177012 0.0004161479 after 4962 LBFGS steps Proposed step size: 0.0001980433 New energy: -10089.7042178316 LBFGS step = 0.000198043 Function value and RMS = -10089.7042178316 0.0001280941 after 4963 LBFGS steps Proposed step size: 0.0000586938 New energy: -10089.7042179275 LBFGS step = 0.000058694 Function value and RMS = -10089.7042179275 0.0001167501 after 4964 LBFGS steps Proposed step size: 0.0001846518 New energy: -10089.7042180002 LBFGS step = 0.000184652 Function value and RMS = -10089.7042180002 0.0001512299 after 4965 LBFGS steps Proposed step size: 0.0005089757 New energy: -10089.7042180980 LBFGS step = 0.000508976 Function value and RMS = -10089.7042180980 0.0002102228 after 4966 LBFGS steps Proposed step size: 0.0009935730 New energy: -10089.7042181771 LBFGS step = 0.000993573 Function value and RMS = -10089.7042181771 0.0002232749 after 4967 LBFGS steps Proposed step size: 0.0002281702 New energy: -10089.7042182283 LBFGS step = 0.000228170 Function value and RMS = -10089.7042182283 0.0001212657 after 4968 LBFGS steps Proposed step size: 0.0003778440 New energy: -10089.7042182405 LBFGS step = 0.000377844 Function value and RMS = -10089.7042182405 0.0001526647 after 4969 LBFGS steps Proposed step size: 0.0003630909 New energy: -10089.7042183904 LBFGS step = 0.000363091 Function value and RMS = -10089.7042183904 0.0001791135 after 4970 LBFGS steps Proposed step size: 0.0010061116 New energy: -10089.7042184304 LBFGS step = 0.001006112 Function value and RMS = -10089.7042184304 0.0003786700 after 4971 LBFGS steps Proposed step size: 0.0001266967 New energy: -10089.7042185860 LBFGS step = 0.000126697 Function value and RMS = -10089.7042185860 0.0001331011 after 4972 LBFGS steps Proposed step size: 0.0000307209 New energy: -10089.7042186176 LBFGS step = 0.000030721 Function value and RMS = -10089.7042186176 0.0001280792 after 4973 LBFGS steps Proposed step size: 0.0002507288 New energy: -10089.7042186493 LBFGS step = 0.000250729 Function value and RMS = -10089.7042186493 0.0001647783 after 4974 LBFGS steps Proposed step size: 0.0006718336 New energy: -10089.7042187909 LBFGS step = 0.000671834 Function value and RMS = -10089.7042187909 0.0002635633 after 4975 LBFGS steps Proposed step size: 0.0008132128 New energy: -10089.7042188859 LBFGS step = 0.000813213 Function value and RMS = -10089.7042188859 0.0001669331 after 4976 LBFGS steps Proposed step size: 0.0004091065 New energy: -10089.7042190311 LBFGS step = 0.000409107 Function value and RMS = -10089.7042190311 0.0001252676 after 4977 LBFGS steps Proposed step size: 0.0006499170 New energy: -10089.7042190041 LBFGS step = 0.000649917 Function value and RMS = -10089.7042190041 0.0002001716 after 4978 LBFGS steps Proposed step size: 0.0003378878 New energy: -10089.7042190870 LBFGS step = 0.000337888 Function value and RMS = -10089.7042190870 0.0002157374 after 4979 LBFGS steps Proposed step size: 0.0001938227 New energy: -10089.7042191941 LBFGS step = 0.000193823 Function value and RMS = -10089.7042191941 0.0001659609 after 4980 LBFGS steps Proposed step size: 0.0006012375 New energy: -10089.7042193469 LBFGS step = 0.000601238 Function value and RMS = -10089.7042193469 0.0002033383 after 4981 LBFGS steps Proposed step size: 0.0003492510 New energy: -10089.7042193366 LBFGS step = 0.000349251 Function value and RMS = -10089.7042193366 0.0002190111 after 4982 LBFGS steps Proposed step size: 0.0001536191 New energy: -10089.7042194456 LBFGS step = 0.000153619 Function value and RMS = -10089.7042194456 0.0001704177 after 4983 LBFGS steps Proposed step size: 0.0008731754 New energy: -10089.7042195303 LBFGS step = 0.000873175 Function value and RMS = -10089.7042195303 0.0001628725 after 4984 LBFGS steps Proposed step size: 0.0003726215 New energy: -10089.7042196011 LBFGS step = 0.000372622 Function value and RMS = -10089.7042196011 0.0002223496 after 4985 LBFGS steps Proposed step size: 0.0001696354 New energy: -10089.7042196747 LBFGS step = 0.000169635 Function value and RMS = -10089.7042196747 0.0001754969 after 4986 LBFGS steps Proposed step size: 0.0008268146 New energy: -10089.7042197967 LBFGS step = 0.000826815 Function value and RMS = -10089.7042197967 0.0001702542 after 4987 LBFGS steps Proposed step size: 0.0003459825 New energy: -10089.7042198805 LBFGS step = 0.000345982 Function value and RMS = -10089.7042198805 0.0002603736 after 4988 LBFGS steps Proposed step size: 0.0000073186 New energy: -10089.7042198163 LBFGS step = 0.000007319 Function value and RMS = -10089.7042198163 0.0001578026 after 4989 LBFGS steps Proposed step size: 0.0002904506 New energy: -10089.7042199513 LBFGS step = 0.000290451 Function value and RMS = -10089.7042199513 0.0001203914 after 4990 LBFGS steps Proposed step size: 0.0004014547 New energy: -10089.7042200714 LBFGS step = 0.000401455 Function value and RMS = -10089.7042200714 0.0001502540 after 4991 LBFGS steps Proposed step size: 0.0006725993 New energy: -10089.7042202111 LBFGS step = 0.000672599 Function value and RMS = -10089.7042202111 0.0002025998 after 4992 LBFGS steps Proposed step size: 0.0013718391 New energy: -10089.7042201553 LBFGS step = 0.001371839 Function value and RMS = -10089.7042201553 0.0005275826 after 4993 LBFGS steps Proposed step size: 0.0004358846 New energy: -10089.7042203220 LBFGS step = 0.000435885 Function value and RMS = -10089.7042203220 0.0001227850 after 4994 LBFGS steps Proposed step size: 0.0000454356 New energy: -10089.7042203639 LBFGS step = 0.000045436 Function value and RMS = -10089.7042203639 0.0001068029 after 4995 LBFGS steps Proposed step size: 0.0001866905 New energy: -10089.7042204589 LBFGS step = 0.000186690 Function value and RMS = -10089.7042204589 0.0001515216 after 4996 LBFGS steps Proposed step size: 0.0005413647 New energy: -10089.7042205473 LBFGS step = 0.000541365 Function value and RMS = -10089.7042205473 0.0002654022 after 4997 LBFGS steps Proposed step size: 0.0006172375 New energy: -10089.7042206684 LBFGS step = 0.000617237 Function value and RMS = -10089.7042206684 0.0001662058 after 4998 LBFGS steps Proposed step size: 0.0005354131 New energy: -10089.7042207513 LBFGS step = 0.000535413 Function value and RMS = -10089.7042207513 0.0001262659 after 4999 LBFGS steps Proposed step size: 0.0007452597 New energy: -10089.7042208062 LBFGS step = 0.000745260 Function value and RMS = -10089.7042208062 0.0001921262 after 5000 LBFGS steps Proposed step size: 0.0005225612 New energy: -10089.7042209301 LBFGS step = 0.000522561 Function value and RMS = -10089.7042209301 0.0002062575 after 5001 LBFGS steps Proposed step size: 0.0003942448 New energy: -10089.7042210735 LBFGS step = 0.000394245 Function value and RMS = -10089.7042210735 0.0001649302 after 5002 LBFGS steps Proposed step size: 0.0007767125 New energy: -10089.7042210568 LBFGS step = 0.000776712 Function value and RMS = -10089.7042210568 0.0003151719 after 5003 LBFGS steps Proposed step size: 0.0001738262 New energy: -10089.7042212160 LBFGS step = 0.000173826 Function value and RMS = -10089.7042212160 0.0001561402 after 5004 LBFGS steps Proposed step size: 0.0000771427 New energy: -10089.7042212505 LBFGS step = 0.000077143 Function value and RMS = -10089.7042212505 0.0001384679 after 5005 LBFGS steps Proposed step size: 0.0006226869 New energy: -10089.7042214116 LBFGS step = 0.000622687 Function value and RMS = -10089.7042214116 0.0001672383 after 5006 LBFGS steps Proposed step size: 0.0008720788 New energy: -10089.7042213352 LBFGS step = 0.000872079 Function value and RMS = -10089.7042213352 0.0003461064 after 5007 LBFGS steps Proposed step size: 0.0001072519 New energy: -10089.7042215029 LBFGS step = 0.000107252 Function value and RMS = -10089.7042215029 0.0001532250 after 5008 LBFGS steps Proposed step size: 0.0003034541 New energy: -10089.7042215439 LBFGS step = 0.000303454 Function value and RMS = -10089.7042215439 0.0001122143 after 5009 LBFGS steps Proposed step size: 0.0004456882 New energy: -10089.7042215914 LBFGS step = 0.000445688 Function value and RMS = -10089.7042215914 0.0001415932 after 5010 LBFGS steps Proposed step size: 0.0005951184 New energy: -10089.7042217031 LBFGS step = 0.000595118 Function value and RMS = -10089.7042217031 0.0001519473 after 5011 LBFGS steps Proposed step size: 0.0013884921 New energy: -10089.7042215625 LBFGS step = 0.001388492 Function value and RMS = -10089.7042215625 0.0006701270 after 5012 LBFGS steps Proposed step size: 0.0002827183 New energy: -10089.7042218056 LBFGS step = 0.000282718 Function value and RMS = -10089.7042218056 0.0001301384 after 5013 LBFGS steps Proposed step size: 0.0000302501 New energy: -10089.7042219387 LBFGS step = 0.000030250 Function value and RMS = -10089.7042219387 0.0000966039 after 5014 LBFGS steps Proposed step size: 0.0002594416 New energy: -10089.7042219779 LBFGS step = 0.000259442 Function value and RMS = -10089.7042219779 0.0001242692 after 5015 LBFGS steps Proposed step size: 0.0004553135 New energy: -10089.7042220123 LBFGS step = 0.000455313 Function value and RMS = -10089.7042220123 0.0001756350 after 5016 LBFGS steps Proposed step size: 0.0011076756 New energy: -10089.7042220887 LBFGS step = 0.001107676 Function value and RMS = -10089.7042220887 0.0002315955 after 5017 LBFGS steps Proposed step size: 0.0001105246 New energy: -10089.7042221883 LBFGS step = 0.000110525 Function value and RMS = -10089.7042221883 0.0001100062 after 5018 LBFGS steps Proposed step size: 0.0001538152 New energy: -10089.7042222107 LBFGS step = 0.000153815 Function value and RMS = -10089.7042222107 0.0001281298 after 5019 LBFGS steps Proposed step size: 0.0003242347 New energy: -10089.7042222824 LBFGS step = 0.000324235 Function value and RMS = -10089.7042222824 0.0001563008 after 5020 LBFGS steps Proposed step size: 0.0008694316 New energy: -10089.7042222703 LBFGS step = 0.000869432 Function value and RMS = -10089.7042222703 0.0004339793 after 5021 LBFGS steps Proposed step size: 0.0001375148 New energy: -10089.7042224165 LBFGS step = 0.000137515 Function value and RMS = -10089.7042224165 0.0001286115 after 5022 LBFGS steps Proposed step size: 0.0001181501 New energy: -10089.7042225162 LBFGS step = 0.000118150 Function value and RMS = -10089.7042225162 0.0000996278 after 5023 LBFGS steps Proposed step size: 0.0003291197 New energy: -10089.7042225488 LBFGS step = 0.000329120 Function value and RMS = -10089.7042225488 0.0001293624 after 5024 LBFGS steps Proposed step size: 0.0005154768 New energy: -10089.7042226307 LBFGS step = 0.000515477 Function value and RMS = -10089.7042226307 0.0001669073 after 5025 LBFGS steps Proposed step size: 0.0010998828 New energy: -10089.7042226540 LBFGS step = 0.001099883 Function value and RMS = -10089.7042226540 0.0003594746 after 5026 LBFGS steps Proposed step size: 0.0000707298 New energy: -10089.7042227220 LBFGS step = 0.000070730 Function value and RMS = -10089.7042227220 0.0001155043 after 5027 LBFGS steps Proposed step size: 0.0000134634 New energy: -10089.7042228132 LBFGS step = 0.000013463 Function value and RMS = -10089.7042228132 0.0001035740 after 5028 LBFGS steps Proposed step size: 0.0001871069 New energy: -10089.7042228160 LBFGS step = 0.000187107 Function value and RMS = -10089.7042228160 0.0001333994 after 5029 LBFGS steps Proposed step size: 0.0004865828 New energy: -10089.7042229241 LBFGS step = 0.000486583 Function value and RMS = -10089.7042229241 0.0002169092 after 5030 LBFGS steps Proposed step size: 0.0006379183 New energy: -10089.7042229222 LBFGS step = 0.000637918 Function value and RMS = -10089.7042229222 0.0001387250 after 5031 LBFGS steps Proposed step size: 0.0003458790 New energy: -10089.7042230638 LBFGS step = 0.000345879 Function value and RMS = -10089.7042230638 0.0001030730 after 5032 LBFGS steps Proposed step size: 0.0005338337 New energy: -10089.7042230275 LBFGS step = 0.000533834 Function value and RMS = -10089.7042230275 0.0001684413 after 5033 LBFGS steps Proposed step size: 0.0003172406 New energy: -10089.7042231234 LBFGS step = 0.000317241 Function value and RMS = -10089.7042231234 0.0001695790 after 5034 LBFGS steps Proposed step size: 0.0001579840 New energy: -10089.7042232472 LBFGS step = 0.000157984 Function value and RMS = -10089.7042232472 0.0001378310 after 5035 LBFGS steps Proposed step size: 0.0005326937 New energy: -10089.7042232556 LBFGS step = 0.000532694 Function value and RMS = -10089.7042232556 0.0001962949 after 5036 LBFGS steps Proposed step size: 0.0003682472 New energy: -10089.7042233050 LBFGS step = 0.000368247 Function value and RMS = -10089.7042233050 0.0002146569 after 5037 LBFGS steps Proposed step size: 0.0000381019 New energy: -10089.7042233227 LBFGS step = 0.000038102 Function value and RMS = -10089.7042233227 0.0001353251 after 5038 LBFGS steps Proposed step size: 0.0003838803 New energy: -10089.7042234102 LBFGS step = 0.000383880 Function value and RMS = -10089.7042234102 0.0001090834 after 5039 LBFGS steps Proposed step size: 0.0003601093 New energy: -10089.7042234838 LBFGS step = 0.000360109 Function value and RMS = -10089.7042234838 0.0001265954 after 5040 LBFGS steps Proposed step size: 0.0007720788 New energy: -10089.7042236086 LBFGS step = 0.000772079 Function value and RMS = -10089.7042236086 0.0002440316 after 5041 LBFGS steps Proposed step size: 0.0009085389 New energy: -10089.7042237390 LBFGS step = 0.000908539 Function value and RMS = -10089.7042237390 0.0001798296 after 5042 LBFGS steps Proposed step size: 0.0001524380 New energy: -10089.7042236347 LBFGS step = 0.000152438 Function value and RMS = -10089.7042236347 0.0000993055 after 5043 LBFGS steps Proposed step size: 0.0000601943 New energy: -10089.7042236868 LBFGS step = 0.000060194 Function value and RMS = -10089.7042236868 0.0001159142 after 5044 LBFGS steps Proposed step size: 0.0002632436 New energy: -10089.7042238591 LBFGS step = 0.000263244 Function value and RMS = -10089.7042238591 0.0001674209 after 5045 LBFGS steps Proposed step size: 0.0006250294 New energy: -10089.7042239374 LBFGS step = 0.000625029 Function value and RMS = -10089.7042239374 0.0001765186 after 5046 LBFGS steps Proposed step size: 0.0005320625 New energy: -10089.7042239718 LBFGS step = 0.000532062 Function value and RMS = -10089.7042239718 0.0001310788 after 5047 LBFGS steps Proposed step size: 0.0005959611 New energy: -10089.7042240202 LBFGS step = 0.000595961 Function value and RMS = -10089.7042240202 0.0001306362 after 5048 LBFGS steps Proposed step size: 0.0003515726 New energy: -10089.7042240780 LBFGS step = 0.000351573 Function value and RMS = -10089.7042240780 0.0001558192 after 5049 LBFGS steps Proposed step size: 0.0003631905 New energy: -10089.7042241422 LBFGS step = 0.000363191 Function value and RMS = -10089.7042241422 0.0001509366 after 5050 LBFGS steps Proposed step size: 0.0005346255 New energy: -10089.7042242074 LBFGS step = 0.000534625 Function value and RMS = -10089.7042242074 0.0002111841 after 5051 LBFGS steps Proposed step size: 0.0000184026 New energy: -10089.7042242680 LBFGS step = 0.000018403 Function value and RMS = -10089.7042242680 0.0001170813 after 5052 LBFGS steps Proposed step size: 0.0000767056 New energy: -10089.7042242680 LBFGS step = 0.000076706 Function value and RMS = -10089.7042242680 0.0001208393 after 5053 LBFGS steps Proposed step size: 0.0003810536 New energy: -10089.7042243760 LBFGS step = 0.000381054 Function value and RMS = -10089.7042243760 0.0001494083 after 5054 LBFGS steps Proposed step size: 0.0009146939 New energy: -10089.7042243751 LBFGS step = 0.000914694 Function value and RMS = -10089.7042243751 0.0003323133 after 5055 LBFGS steps Proposed step size: 0.0001332265 New energy: -10089.7042244403 LBFGS step = 0.000133227 Function value and RMS = -10089.7042244403 0.0001170311 after 5056 LBFGS steps Proposed step size: 0.0001911932 New energy: -10089.7042245064 LBFGS step = 0.000191193 Function value and RMS = -10089.7042245064 0.0000982800 after 5057 LBFGS steps Proposed step size: 0.0003497092 New energy: -10089.7042245744 LBFGS step = 0.000349709 Function value and RMS = -10089.7042245744 0.0001283424 after 5058 LBFGS steps Proposed step size: 0.0004725080 New energy: -10089.7042246209 LBFGS step = 0.000472508 Function value and RMS = -10089.7042246209 0.0001467837 after 5059 LBFGS steps Proposed step size: 0.0010800777 New energy: -10089.7042245930 LBFGS step = 0.001080078 Function value and RMS = -10089.7042245930 0.0005256424 after 5060 LBFGS steps Proposed step size: 0.0002151525 New energy: -10089.7042247392 LBFGS step = 0.000215153 Function value and RMS = -10089.7042247392 0.0001211560 after 5061 LBFGS steps Proposed step size: 0.0000296900 New energy: -10089.7042248240 LBFGS step = 0.000029690 Function value and RMS = -10089.7042248240 0.0000915779 after 5062 LBFGS steps Proposed step size: 0.0002089551 New energy: -10089.7042248668 LBFGS step = 0.000208955 Function value and RMS = -10089.7042248668 0.0001248326 after 5063 LBFGS steps Proposed step size: 0.0004034580 New energy: -10089.7042248826 LBFGS step = 0.000403458 Function value and RMS = -10089.7042248826 0.0001492522 after 5064 LBFGS steps Proposed step size: 0.0011839133 New energy: -10089.7042249637 LBFGS step = 0.001183913 Function value and RMS = -10089.7042249637 0.0002694313 after 5065 LBFGS steps Proposed step size: 0.0000319008 New energy: -10089.7042250689 LBFGS step = 0.000031901 Function value and RMS = -10089.7042250689 0.0001019778 after 5066 LBFGS steps Proposed step size: 0.0000780581 New energy: -10089.7042250866 LBFGS step = 0.000078058 Function value and RMS = -10089.7042250866 0.0001141708 after 5067 LBFGS steps Proposed step size: 0.0002578643 New energy: -10089.7042251136 LBFGS step = 0.000257864 Function value and RMS = -10089.7042251136 0.0001383324 after 5068 LBFGS steps Proposed step size: 0.0006365079 New energy: -10089.7042252058 LBFGS step = 0.000636508 Function value and RMS = -10089.7042252058 0.0004231066 after 5069 LBFGS steps Proposed step size: 0.0001075684 New energy: -10089.7042252552 LBFGS step = 0.000107568 Function value and RMS = -10089.7042252552 0.0001264080 after 5070 LBFGS steps Proposed step size: 0.0001195701 New energy: -10089.7042252850 LBFGS step = 0.000119570 Function value and RMS = -10089.7042252850 0.0000884842 after 5071 LBFGS steps Proposed step size: 0.0003045905 New energy: -10089.7042252617 LBFGS step = 0.000304590 Function value and RMS = -10089.7042252617 0.0001200768 after 5072 LBFGS steps Proposed step size: 0.0003971196 New energy: -10089.7042254033 LBFGS step = 0.000397120 Function value and RMS = -10089.7042254033 0.0001329783 after 5073 LBFGS steps Proposed step size: 0.0008255918 New energy: -10089.7042253176 LBFGS step = 0.000825592 Function value and RMS = -10089.7042253176 0.0005247194 after 5074 LBFGS steps Proposed step size: 0.0001058406 New energy: -10089.7042255085 LBFGS step = 0.000105841 Function value and RMS = -10089.7042255085 0.0001203141 after 5075 LBFGS steps Proposed step size: 0.0000095064 New energy: -10089.7042255076 LBFGS step = 0.000009506 Function value and RMS = -10089.7042255076 0.0000816673 after 5076 LBFGS steps Proposed step size: 0.0001790538 New energy: -10089.7042256333 LBFGS step = 0.000179054 Function value and RMS = -10089.7042256333 0.0001091686 after 5077 LBFGS steps Proposed step size: 0.0003334605 New energy: -10089.7042256985 LBFGS step = 0.000333460 Function value and RMS = -10089.7042256985 0.0001336911 after 5078 LBFGS steps Proposed step size: 0.0009581439 New energy: -10089.7042256985 LBFGS step = 0.000958144 Function value and RMS = -10089.7042256985 0.0003736967 after 5079 LBFGS steps Proposed step size: 0.0000831168 New energy: -10089.7042257488 LBFGS step = 0.000083117 Function value and RMS = -10089.7042257488 0.0000955552 after 5080 LBFGS steps Proposed step size: 0.0000345901 New energy: -10089.7042258307 LBFGS step = 0.000034590 Function value and RMS = -10089.7042258307 0.0000888375 after 5081 LBFGS steps Proposed step size: 0.0002260449 New energy: -10089.7042258624 LBFGS step = 0.000226045 Function value and RMS = -10089.7042258624 0.0001179769 after 5082 LBFGS steps Proposed step size: 0.0005429215 New energy: -10089.7042258792 LBFGS step = 0.000542921 Function value and RMS = -10089.7042258792 0.0003389929 after 5083 LBFGS steps Proposed step size: 0.0000913509 New energy: -10089.7042259891 LBFGS step = 0.000091351 Function value and RMS = -10089.7042259891 0.0001192847 after 5084 LBFGS steps Proposed step size: 0.0001389687 New energy: -10089.7042259639 LBFGS step = 0.000138969 Function value and RMS = -10089.7042259639 0.0000883092 after 5085 LBFGS steps Proposed step size: 0.0002791485 New energy: -10089.7042259676 LBFGS step = 0.000279149 Function value and RMS = -10089.7042259676 0.0001130225 after 5086 LBFGS steps Proposed step size: 0.0004140698 New energy: -10089.7042260701 LBFGS step = 0.000414070 Function value and RMS = -10089.7042260701 0.0001338326 after 5087 LBFGS steps Proposed step size: 0.0010463010 New energy: -10089.7042261381 LBFGS step = 0.001046301 Function value and RMS = -10089.7042261381 0.0004674779 after 5088 LBFGS steps Proposed step size: 0.0002246871 New energy: -10089.7042262303 LBFGS step = 0.000224687 Function value and RMS = -10089.7042262303 0.0001006068 after 5089 LBFGS steps Proposed step size: 0.0000301138 New energy: -10089.7042262834 LBFGS step = 0.000030114 Function value and RMS = -10089.7042262834 0.0000824814 after 5090 LBFGS steps Proposed step size: 0.0001602339 New energy: -10089.7042262880 LBFGS step = 0.000160234 Function value and RMS = -10089.7042262880 0.0001080978 after 5091 LBFGS steps Proposed step size: 0.0003822688 New energy: -10089.7042263988 LBFGS step = 0.000382269 Function value and RMS = -10089.7042263988 0.0001801721 after 5092 LBFGS steps Proposed step size: 0.0005672232 New energy: -10089.7042263784 LBFGS step = 0.000567223 Function value and RMS = -10089.7042263784 0.0001209771 after 5093 LBFGS steps Proposed step size: 0.0002642286 New energy: -10089.7042264920 LBFGS step = 0.000264229 Function value and RMS = -10089.7042264920 0.0000911316 after 5094 LBFGS steps Proposed step size: 0.0004587887 New energy: -10089.7042264845 LBFGS step = 0.000458789 Function value and RMS = -10089.7042264845 0.0001591999 after 5095 LBFGS steps Proposed step size: 0.0001943678 New energy: -10089.7042265274 LBFGS step = 0.000194368 Function value and RMS = -10089.7042265274 0.0001426407 after 5096 LBFGS steps Proposed step size: 0.0001240387 New energy: -10089.7042265646 LBFGS step = 0.000124039 Function value and RMS = -10089.7042265646 0.0001174229 after 5097 LBFGS steps Proposed step size: 0.0003731667 New energy: -10089.7042266931 LBFGS step = 0.000373167 Function value and RMS = -10089.7042266931 0.0001682162 after 5098 LBFGS steps Proposed step size: 0.0002515725 New energy: -10089.7042266391 LBFGS step = 0.000251573 Function value and RMS = -10089.7042266391 0.0001729269 after 5099 LBFGS steps Proposed step size: 0.0000411706 New energy: -10089.7042267025 LBFGS step = 0.000041171 Function value and RMS = -10089.7042267025 0.0001197086 after 5100 LBFGS steps Proposed step size: 0.0003835878 New energy: -10089.7042267947 LBFGS step = 0.000383588 Function value and RMS = -10089.7042267947 0.0000954495 after 5101 LBFGS steps Proposed step size: 0.0002500295 New energy: -10089.7042268217 LBFGS step = 0.000250029 Function value and RMS = -10089.7042268217 0.0001139993 after 5102 LBFGS steps Proposed step size: 0.0006265513 New energy: -10089.7042268459 LBFGS step = 0.000626551 Function value and RMS = -10089.7042268459 0.0001494497 after 5103 LBFGS steps Proposed step size: 0.0001746244 New energy: -10089.7042268477 LBFGS step = 0.000174624 Function value and RMS = -10089.7042268477 0.0001033834 after 5104 LBFGS steps Proposed step size: 0.0000329639 New energy: -10089.7042268766 LBFGS step = 0.000032964 Function value and RMS = -10089.7042268766 0.0001048871 after 5105 LBFGS steps Proposed step size: 0.0001441159 New energy: -10089.7042269949 LBFGS step = 0.000144116 Function value and RMS = -10089.7042269949 0.0001349278 after 5106 LBFGS steps Proposed step size: 0.0003617739 New energy: -10089.7042270117 LBFGS step = 0.000361774 Function value and RMS = -10089.7042270117 0.0001722592 after 5107 LBFGS steps Proposed step size: 0.0001196773 New energy: -10089.7042270787 LBFGS step = 0.000119677 Function value and RMS = -10089.7042270787 0.0000926611 after 5108 LBFGS steps Proposed step size: 0.0002513345 New energy: -10089.7042270564 LBFGS step = 0.000251334 Function value and RMS = -10089.7042270564 0.0000926523 after 5109 LBFGS steps Proposed step size: 0.0002217230 New energy: -10089.7042271579 LBFGS step = 0.000221723 Function value and RMS = -10089.7042271579 0.0001073469 after 5110 LBFGS steps Proposed step size: 0.0005935188 New energy: -10089.7042271812 LBFGS step = 0.000593519 Function value and RMS = -10089.7042271812 0.0003018615 after 5111 LBFGS steps Proposed step size: 0.0001255751 New energy: -10089.7042272100 LBFGS step = 0.000125575 Function value and RMS = -10089.7042272100 0.0000984786 after 5112 LBFGS steps Proposed step size: 0.0000174891 New energy: -10089.7042272696 LBFGS step = 0.000017489 Function value and RMS = -10089.7042272696 0.0000809639 after 5113 LBFGS steps Proposed step size: 0.0000946971 New energy: -10089.7042272873 LBFGS step = 0.000094697 Function value and RMS = -10089.7042272873 0.0001036368 after 5114 LBFGS steps Proposed step size: 0.0003393505 New energy: -10089.7042272715 LBFGS step = 0.000339350 Function value and RMS = -10089.7042272715 0.0001957829 after 5115 LBFGS steps Proposed step size: 0.0003261653 New energy: -10089.7042274093 LBFGS step = 0.000326165 Function value and RMS = -10089.7042274093 0.0001171088 after 5116 LBFGS steps Proposed step size: 0.0003573291 New energy: -10089.7042273534 LBFGS step = 0.000357329 Function value and RMS = -10089.7042273534 0.0000882146 after 5117 LBFGS steps Proposed step size: 0.0003885783 New energy: -10089.7042274503 LBFGS step = 0.000388578 Function value and RMS = -10089.7042274503 0.0001282631 after 5118 LBFGS steps Proposed step size: 0.0003528476 New energy: -10089.7042274885 LBFGS step = 0.000352848 Function value and RMS = -10089.7042274885 0.0001481067 after 5119 LBFGS steps Proposed step size: 0.0000824661 New energy: -10089.7042274950 LBFGS step = 0.000082466 Function value and RMS = -10089.7042274950 0.0000989464 after 5120 LBFGS steps Proposed step size: 0.0001471314 New energy: -10089.7042275248 LBFGS step = 0.000147131 Function value and RMS = -10089.7042275248 0.0000992925 after 5121 LBFGS steps Proposed step size: 0.0001460712 New energy: -10089.7042276124 LBFGS step = 0.000146071 Function value and RMS = -10089.7042276124 0.0001337712 after 5122 LBFGS steps Proposed step size: 0.0002211270 New energy: -10089.7042275984 LBFGS step = 0.000221127 Function value and RMS = -10089.7042275984 0.0001116202 after 5123 LBFGS steps Proposed step size: 0.0005652524 New energy: -10089.7042276924 LBFGS step = 0.000565252 Function value and RMS = -10089.7042276924 0.0001971502 after 5124 LBFGS steps Proposed step size: 0.0001689475 New energy: -10089.7042277353 LBFGS step = 0.000168947 Function value and RMS = -10089.7042277353 0.0000971770 after 5125 LBFGS steps Proposed step size: 0.0000159735 New energy: -10089.7042277120 LBFGS step = 0.000015974 Function value and RMS = -10089.7042277120 0.0000873079 after 5126 LBFGS steps Proposed step size: 0.0002177914 New energy: -10089.7042277744 LBFGS step = 0.000217791 Function value and RMS = -10089.7042277744 0.0001042364 after 5127 LBFGS steps Proposed step size: 0.0004201710 New energy: -10089.7042277688 LBFGS step = 0.000420171 Function value and RMS = -10089.7042277688 0.0003102679 after 5128 LBFGS steps Proposed step size: 0.0000249897 New energy: -10089.7042278647 LBFGS step = 0.000024990 Function value and RMS = -10089.7042278647 0.0001019415 after 5129 LBFGS steps Proposed step size: 0.0000967032 New energy: -10089.7042278321 LBFGS step = 0.000096703 Function value and RMS = -10089.7042278321 0.0000672621 after 5130 LBFGS steps Proposed step size: 0.0002667736 New energy: -10089.7042278377 LBFGS step = 0.000266774 Function value and RMS = -10089.7042278377 0.0000924521 after 5131 LBFGS steps Proposed step size: 0.0002665002 New energy: -10089.7042278638 LBFGS step = 0.000266500 Function value and RMS = -10089.7042278638 0.0001010315 after 5132 LBFGS steps Proposed step size: 0.0007453586 New energy: -10089.7042279076 LBFGS step = 0.000745359 Function value and RMS = -10089.7042279076 0.0003890418 after 5133 LBFGS steps Proposed step size: 0.0001230272 New energy: -10089.7042279793 LBFGS step = 0.000123027 Function value and RMS = -10089.7042279793 0.0000857572 after 5134 LBFGS steps Proposed step size: 0.0000349701 New energy: -10089.7042279793 LBFGS step = 0.000034970 Function value and RMS = -10089.7042279793 0.0000618914 after 5135 LBFGS steps Proposed step size: 0.0001170939 New energy: -10089.7042281330 LBFGS step = 0.000117094 Function value and RMS = -10089.7042281330 0.0000810661 after 5136 LBFGS steps Proposed step size: 0.0002088048 New energy: -10089.7042280016 LBFGS step = 0.000208805 Function value and RMS = -10089.7042280016 0.0001187873 after 5137 LBFGS steps Proposed step size: 0.0004758034 New energy: -10089.7042280752 LBFGS step = 0.000475803 Function value and RMS = -10089.7042280752 0.0001034284 after 5138 LBFGS steps Proposed step size: 0.0001476720 New energy: -10089.7042281646 LBFGS step = 0.000147672 Function value and RMS = -10089.7042281646 0.0000769388 after 5139 LBFGS steps Proposed step size: 0.0001637572 New energy: -10089.7042281562 LBFGS step = 0.000163757 Function value and RMS = -10089.7042281562 0.0000938972 after 5140 LBFGS steps Proposed step size: 0.0001691619 New energy: -10089.7042282270 LBFGS step = 0.000169162 Function value and RMS = -10089.7042282270 0.0001254034 after 5141 LBFGS steps Proposed step size: 0.0001992736 New energy: -10089.7042282978 LBFGS step = 0.000199274 Function value and RMS = -10089.7042282978 0.0000846639 after 5142 LBFGS steps Proposed step size: 0.0001622721 New energy: -10089.7042281795 LBFGS step = 0.000162272 Function value and RMS = -10089.7042281795 0.0000944329 after 5143 LBFGS steps Proposed step size: 0.0001651273 New energy: -10089.7042282457 LBFGS step = 0.000165127 Function value and RMS = -10089.7042282457 0.0001010867 after 5144 LBFGS steps Proposed step size: 0.0001574793 New energy: -10089.7042283108 LBFGS step = 0.000157479 Function value and RMS = -10089.7042283108 0.0000953095 after 5145 LBFGS steps Proposed step size: 0.0002296870 New energy: -10089.7042284217 LBFGS step = 0.000229687 Function value and RMS = -10089.7042284217 0.0001076309 after 5146 LBFGS steps Proposed step size: 0.0001754320 New energy: -10089.7042283779 LBFGS step = 0.000175432 Function value and RMS = -10089.7042283779 0.0001128771 after 5147 LBFGS steps Proposed step size: 0.0001108142 New energy: -10089.7042283928 LBFGS step = 0.000110814 Function value and RMS = -10089.7042283928 0.0000895366 after 5148 LBFGS steps Proposed step size: 0.0001739092 New energy: -10089.7042284375 LBFGS step = 0.000173909 Function value and RMS = -10089.7042284375 0.0000813464 after 5149 LBFGS steps Proposed step size: 0.0002784312 New energy: -10089.7042284245 LBFGS step = 0.000278431 Function value and RMS = -10089.7042284245 0.0002204278 after 5150 LBFGS steps Proposed step size: 0.0000556772 New energy: -10089.7042285306 LBFGS step = 0.000055677 Function value and RMS = -10089.7042285306 0.0000936961 after 5151 LBFGS steps Proposed step size: 0.0000790052 New energy: -10089.7042285390 LBFGS step = 0.000079005 Function value and RMS = -10089.7042285390 0.0000735514 after 5152 LBFGS steps Proposed step size: 0.0001476747 New energy: -10089.7042285707 LBFGS step = 0.000147675 Function value and RMS = -10089.7042285707 0.0000844610 after 5153 LBFGS steps Proposed step size: 0.0002577160 New energy: -10089.7042286564 LBFGS step = 0.000257716 Function value and RMS = -10089.7042286564 0.0000951948 after 5154 LBFGS steps Proposed step size: 0.0005654834 New energy: -10089.7042285372 LBFGS step = 0.000565483 Function value and RMS = -10089.7042285372 0.0004448862 after 5155 LBFGS steps Proposed step size: 0.0001778254 New energy: -10089.7042286601 LBFGS step = 0.000177825 Function value and RMS = -10089.7042286601 0.0000735500 after 5156 LBFGS steps Proposed step size: 0.0000039122 New energy: -10089.7042286471 LBFGS step = 0.000003912 Function value and RMS = -10089.7042286471 0.0000596778 after 5157 LBFGS steps Proposed step size: 0.0001213795 New energy: -10089.7042286573 LBFGS step = 0.000121380 Function value and RMS = -10089.7042286573 0.0000771773 after 5158 LBFGS steps Proposed step size: 0.0002117892 New energy: -10089.7042287309 LBFGS step = 0.000211789 Function value and RMS = -10089.7042287309 0.0001344898 after 5159 LBFGS steps Proposed step size: 0.0002511717 New energy: -10089.7042287160 LBFGS step = 0.000251172 Function value and RMS = -10089.7042287160 0.0000785007 after 5160 LBFGS steps Proposed step size: 0.0001399157 New energy: -10089.7042288212 LBFGS step = 0.000139916 Function value and RMS = -10089.7042288212 0.0000661593 after 5161 LBFGS steps Proposed step size: 0.0002392991 New energy: -10089.7042288231 LBFGS step = 0.000239299 Function value and RMS = -10089.7042288231 0.0001212125 after 5162 LBFGS steps Proposed step size: 0.0000629764 New energy: -10089.7042287532 LBFGS step = 0.000062976 Function value and RMS = -10089.7042287532 0.0000912598 after 5163 LBFGS steps Proposed step size: 0.0000604176 New energy: -10089.7042288911 LBFGS step = 0.000060418 Function value and RMS = -10089.7042288911 0.0000831178 after 5164 LBFGS steps Proposed step size: 0.0001335604 New energy: -10089.7042288464 LBFGS step = 0.000133560 Function value and RMS = -10089.7042288464 0.0001015605 after 5165 LBFGS steps Proposed step size: 0.0001949069 New energy: -10089.7042289581 LBFGS step = 0.000194907 Function value and RMS = -10089.7042289581 0.0001508895 after 5166 LBFGS steps Proposed step size: 0.0000314557 New energy: -10089.7042288901 LBFGS step = 0.000031456 Function value and RMS = -10089.7042288901 0.0000796506 after 5167 LBFGS steps Proposed step size: 0.0001020122 New energy: -10089.7042288892 LBFGS step = 0.000102012 Function value and RMS = -10089.7042288892 0.0000739884 after 5168 LBFGS steps Proposed step size: 0.0001166468 New energy: -10089.7042289823 LBFGS step = 0.000116647 Function value and RMS = -10089.7042289823 0.0000857905 after 5169 LBFGS steps Proposed step size: 0.0002345669 New energy: -10089.7042290112 LBFGS step = 0.000234567 Function value and RMS = -10089.7042290112 0.0001169718 after 5170 LBFGS steps Proposed step size: 0.0004060335 New energy: -10089.7042290121 LBFGS step = 0.000406034 Function value and RMS = -10089.7042290121 0.0002174432 after 5171 LBFGS steps Proposed step size: 0.0001065711 New energy: -10089.7042289861 LBFGS step = 0.000106571 Function value and RMS = -10089.7042289861 0.0000639705 after 5172 LBFGS steps Proposed step size: 0.0000202305 New energy: -10089.7042290494 LBFGS step = 0.000020231 Function value and RMS = -10089.7042290494 0.0000602272 after 5173 LBFGS steps Proposed step size: 0.0000566772 New energy: -10089.7042291025 LBFGS step = 0.000056677 Function value and RMS = -10089.7042291025 0.0000808736 after 5174 LBFGS steps Proposed step size: 0.0001765448 New energy: -10089.7042291453 LBFGS step = 0.000176545 Function value and RMS = -10089.7042291453 0.0001455299 after 5175 LBFGS steps Proposed step size: 0.0002218095 New energy: -10089.7042291174 LBFGS step = 0.000221809 Function value and RMS = -10089.7042291174 0.0000836911 after 5176 LBFGS steps Proposed step size: 0.0001325573 New energy: -10089.7042291407 LBFGS step = 0.000132557 Function value and RMS = -10089.7042291407 0.0000631027 after 5177 LBFGS steps Proposed step size: 0.0002175081 New energy: -10089.7042291984 LBFGS step = 0.000217508 Function value and RMS = -10089.7042291984 0.0000969462 after 5178 LBFGS steps Proposed step size: 0.0001661339 New energy: -10089.7042291360 LBFGS step = 0.000166134 Function value and RMS = -10089.7042291360 0.0001327428 after 5179 LBFGS steps Proposed step size: 0.0000566721 New energy: -10089.7042291723 LBFGS step = 0.000056672 Function value and RMS = -10089.7042291723 0.0000928539 after 5180 LBFGS steps Proposed step size: 0.0001416225 New energy: -10089.7042292925 LBFGS step = 0.000141623 Function value and RMS = -10089.7042292925 0.0000773240 after 5181 LBFGS steps Proposed step size: 0.0000925249 New energy: -10089.7042292953 LBFGS step = 0.000092525 Function value and RMS = -10089.7042292953 0.0001008118 after 5182 LBFGS steps Proposed step size: 0.0001387076 New energy: -10089.7042292580 LBFGS step = 0.000138708 Function value and RMS = -10089.7042292580 0.0000949935 after 5183 LBFGS steps Proposed step size: 0.0005044246 New energy: -10089.7042292617 LBFGS step = 0.000504425 Function value and RMS = -10089.7042292617 0.0003037831 after 5184 LBFGS steps Proposed step size: 0.0000217156 New energy: -10089.7042293325 LBFGS step = 0.000021716 Function value and RMS = -10089.7042293325 0.0000727439 after 5185 LBFGS steps Proposed step size: 0.0000072349 New energy: -10089.7042293465 LBFGS step = 0.000007235 Function value and RMS = -10089.7042293465 0.0000583758 after 5186 LBFGS steps Proposed step size: 0.0001397869 New energy: -10089.7042294014 LBFGS step = 0.000139787 Function value and RMS = -10089.7042294014 0.0000740782 after 5187 LBFGS steps Proposed step size: 0.0002167779 New energy: -10089.7042293809 LBFGS step = 0.000216778 Function value and RMS = -10089.7042293809 0.0001700029 after 5188 LBFGS steps Proposed step size: 0.0001333289 New energy: -10089.7042294201 LBFGS step = 0.000133329 Function value and RMS = -10089.7042294201 0.0000768566 after 5189 LBFGS steps Proposed step size: 0.0001390333 New energy: -10089.7042294778 LBFGS step = 0.000139033 Function value and RMS = -10089.7042294778 0.0000551231 after 5190 LBFGS steps Proposed step size: 0.0001279103 New energy: -10089.7042294499 LBFGS step = 0.000127910 Function value and RMS = -10089.7042294499 0.0000686956 after 5191 LBFGS steps Proposed step size: 0.0002097152 New energy: -10089.7042294806 LBFGS step = 0.000209715 Function value and RMS = -10089.7042294806 0.0001424811 after 5192 LBFGS steps Proposed step size: 0.0001089749 New energy: -10089.7042294508 LBFGS step = 0.000108975 Function value and RMS = -10089.7042294508 0.0000721126 after 5193 LBFGS steps Proposed step size: 0.0000516097 New energy: -10089.7042295299 LBFGS step = 0.000051610 Function value and RMS = -10089.7042295299 0.0000583148 after 5194 LBFGS steps Proposed step size: 0.0000851812 New energy: -10089.7042295597 LBFGS step = 0.000085181 Function value and RMS = -10089.7042295597 0.0000793865 after 5195 LBFGS steps Proposed step size: 0.0001913140 New energy: -10089.7042295812 LBFGS step = 0.000191314 Function value and RMS = -10089.7042295812 0.0001400836 after 5196 LBFGS steps Proposed step size: 0.0000790546 New energy: -10089.7042295383 LBFGS step = 0.000079055 Function value and RMS = -10089.7042295383 0.0000736454 after 5197 LBFGS steps Proposed step size: 0.0001471754 New energy: -10089.7042296026 LBFGS step = 0.000147175 Function value and RMS = -10089.7042296026 0.0000644616 after 5198 LBFGS steps Proposed step size: 0.0001311473 New energy: -10089.7042296091 LBFGS step = 0.000131147 Function value and RMS = -10089.7042296091 0.0000757323 after 5199 LBFGS steps Proposed step size: 0.0002870929 New energy: -10089.7042295979 LBFGS step = 0.000287093 Function value and RMS = -10089.7042295979 0.0001728231 after 5200 LBFGS steps Proposed step size: 0.0001394409 New energy: -10089.7042296976 LBFGS step = 0.000139441 Function value and RMS = -10089.7042296976 0.0000721519 after 5201 LBFGS steps Proposed step size: 0.0000280190 New energy: -10089.7042297330 LBFGS step = 0.000028019 Function value and RMS = -10089.7042297330 0.0000585269 after 5202 LBFGS steps Proposed step size: 0.0000708363 New energy: -10089.7042297041 LBFGS step = 0.000070836 Function value and RMS = -10089.7042297041 0.0000733399 after 5203 LBFGS steps Proposed step size: 0.0001824539 New energy: -10089.7042297050 LBFGS step = 0.000182454 Function value and RMS = -10089.7042297050 0.0001476139 after 5204 LBFGS steps Proposed step size: 0.0000979659 New energy: -10089.7042297218 LBFGS step = 0.000097966 Function value and RMS = -10089.7042297218 0.0000804753 after 5205 LBFGS steps Proposed step size: 0.0001653682 New energy: -10089.7042297628 LBFGS step = 0.000165368 Function value and RMS = -10089.7042297628 0.0000625127 after 5206 LBFGS steps Proposed step size: 0.0001404771 New energy: -10089.7042298391 LBFGS step = 0.000140477 Function value and RMS = -10089.7042298391 0.0000762823 after 5207 LBFGS steps Proposed step size: 0.0002792034 New energy: -10089.7042297721 LBFGS step = 0.000279203 Function value and RMS = -10089.7042297721 0.0001677452 after 5208 LBFGS steps Proposed step size: 0.0000639994 New energy: -10089.7042297861 LBFGS step = 0.000063999 Function value and RMS = -10089.7042297861 0.0000735541 after 5209 LBFGS steps Proposed step size: 0.0000403561 New energy: -10089.7042298838 LBFGS step = 0.000040356 Function value and RMS = -10089.7042298838 0.0000661719 after 5210 LBFGS steps Proposed step size: 0.0000868810 New energy: -10089.7042298466 LBFGS step = 0.000086881 Function value and RMS = -10089.7042298466 0.0000779492 after 5211 LBFGS steps Proposed step size: 0.0002240868 New energy: -10089.7042298708 LBFGS step = 0.000224087 Function value and RMS = -10089.7042298708 0.0001340803 after 5212 LBFGS steps Proposed step size: 0.0002773476 New energy: -10089.7042298671 LBFGS step = 0.000277348 Function value and RMS = -10089.7042298671 0.0000859259 after 5213 LBFGS steps Proposed step size: 0.0000612801 New energy: -10089.7042299155 LBFGS step = 0.000061280 Function value and RMS = -10089.7042299155 0.0000593699 after 5214 LBFGS steps Proposed step size: 0.0001387011 New energy: -10089.7042299677 LBFGS step = 0.000138701 Function value and RMS = -10089.7042299677 0.0000818703 after 5215 LBFGS steps Proposed step size: 0.0001709637 New energy: -10089.7042300105 LBFGS step = 0.000170964 Function value and RMS = -10089.7042300105 0.0001440015 after 5216 LBFGS steps Proposed step size: 0.0000781868 New energy: -10089.7042299416 LBFGS step = 0.000078187 Function value and RMS = -10089.7042299416 0.0000875639 after 5217 LBFGS steps Proposed step size: 0.0001916203 New energy: -10089.7042300468 LBFGS step = 0.000191620 Function value and RMS = -10089.7042300468 0.0000661328 after 5218 LBFGS steps Proposed step size: 0.0001122506 New energy: -10089.7042300422 LBFGS step = 0.000112251 Function value and RMS = -10089.7042300422 0.0000760036 after 5219 LBFGS steps Proposed step size: 0.0004007847 New energy: -10089.7042300412 LBFGS step = 0.000400785 Function value and RMS = -10089.7042300412 0.0001825377 after 5220 LBFGS steps Proposed step size: 0.0000930800 New energy: -10089.7042300077 LBFGS step = 0.000093080 Function value and RMS = -10089.7042300077 0.0000743892 after 5221 LBFGS steps Proposed step size: 0.0000080907 New energy: -10089.7042301409 LBFGS step = 0.000008091 Function value and RMS = -10089.7042301409 0.0000659904 after 5222 LBFGS steps Proposed step size: 0.0000922702 New energy: -10089.7042301279 LBFGS step = 0.000092270 Function value and RMS = -10089.7042301279 0.0000844646 after 5223 LBFGS steps Proposed step size: 0.0002507307 New energy: -10089.7042301781 LBFGS step = 0.000250731 Function value and RMS = -10089.7042301781 0.0001814624 after 5224 LBFGS steps Proposed step size: 0.0000689852 New energy: -10089.7042301595 LBFGS step = 0.000068985 Function value and RMS = -10089.7042301595 0.0000810844 after 5225 LBFGS steps Proposed step size: 0.0001349013 New energy: -10089.7042301847 LBFGS step = 0.000134901 Function value and RMS = -10089.7042301847 0.0000609730 after 5226 LBFGS steps Proposed step size: 0.0001380233 New energy: -10089.7042302229 LBFGS step = 0.000138023 Function value and RMS = -10089.7042302229 0.0000717895 after 5227 LBFGS steps Proposed step size: 0.0002354985 New energy: -10089.7042302070 LBFGS step = 0.000235499 Function value and RMS = -10089.7042302070 0.0000829775 after 5228 LBFGS steps Proposed step size: 0.0005161532 New energy: -10089.7042302070 LBFGS step = 0.000516153 Function value and RMS = -10089.7042302070 0.0003741383 after 5229 LBFGS steps Proposed step size: 0.0001752701 New energy: -10089.7042302750 LBFGS step = 0.000175270 Function value and RMS = -10089.7042302750 0.0000686952 after 5230 LBFGS steps Proposed step size: 0.0000217198 New energy: -10089.7042302880 LBFGS step = 0.000021720 Function value and RMS = -10089.7042302880 0.0000528719 after 5231 LBFGS steps Proposed step size: 0.0000619575 New energy: -10089.7042302731 LBFGS step = 0.000061957 Function value and RMS = -10089.7042302731 0.0000677300 after 5232 LBFGS steps Proposed step size: 0.0001683984 New energy: -10089.7042302936 LBFGS step = 0.000168398 Function value and RMS = -10089.7042302936 0.0000889206 after 5233 LBFGS steps Proposed step size: 0.0004655260 New energy: -10089.7042304110 LBFGS step = 0.000465526 Function value and RMS = -10089.7042304110 0.0001957948 after 5234 LBFGS steps Proposed step size: 0.0000072468 New energy: -10089.7042303327 LBFGS step = 0.000007247 Function value and RMS = -10089.7042303327 0.0000608380 after 5235 LBFGS steps Proposed step size: 0.0000398699 New energy: -10089.7042303495 LBFGS step = 0.000039870 Function value and RMS = -10089.7042303495 0.0000597318 after 5236 LBFGS steps Proposed step size: 0.0001233710 New energy: -10089.7042303653 LBFGS step = 0.000123371 Function value and RMS = -10089.7042303653 0.0000779030 after 5237 LBFGS steps Proposed step size: 0.0002206684 New energy: -10089.7042304343 LBFGS step = 0.000220668 Function value and RMS = -10089.7042304343 0.0001379453 after 5238 LBFGS steps Proposed step size: 0.0002606431 New energy: -10089.7042304054 LBFGS step = 0.000260643 Function value and RMS = -10089.7042304054 0.0000844439 after 5239 LBFGS steps Proposed step size: 0.0000747239 New energy: -10089.7042305470 LBFGS step = 0.000074724 Function value and RMS = -10089.7042305470 0.0000616435 after 5240 LBFGS steps Proposed step size: 0.0001436337 New energy: -10089.7042305004 LBFGS step = 0.000143634 Function value and RMS = -10089.7042305004 0.0000984307 after 5241 LBFGS steps Proposed step size: 0.0001601888 New energy: -10089.7042305674 LBFGS step = 0.000160189 Function value and RMS = -10089.7042305674 0.0001232726 after 5242 LBFGS steps Proposed step size: 0.0000963192 New energy: -10089.7042305628 LBFGS step = 0.000096319 Function value and RMS = -10089.7042305628 0.0000904902 after 5243 LBFGS steps Proposed step size: 0.0003103687 New energy: -10089.7042305451 LBFGS step = 0.000310369 Function value and RMS = -10089.7042305451 0.0000870179 after 5244 LBFGS steps Proposed step size: 0.0001670673 New energy: -10089.7042305758 LBFGS step = 0.000167067 Function value and RMS = -10089.7042305758 0.0001293514 after 5245 LBFGS steps Proposed step size: 0.0000466461 New energy: -10089.7042305321 LBFGS step = 0.000046646 Function value and RMS = -10089.7042305321 0.0000904529 after 5246 LBFGS steps Proposed step size: 0.0002158216 New energy: -10089.7042306606 LBFGS step = 0.000215822 Function value and RMS = -10089.7042306606 0.0000703198 after 5247 LBFGS steps Proposed step size: 0.0001159382 New energy: -10089.7042306708 LBFGS step = 0.000115938 Function value and RMS = -10089.7042306708 0.0000739369 after 5248 LBFGS steps Proposed step size: 0.0004525101 New energy: -10089.7042306820 LBFGS step = 0.000452510 Function value and RMS = -10089.7042306820 0.0002841938 after 5249 LBFGS steps Proposed step size: 0.0000186199 New energy: -10089.7042306680 LBFGS step = 0.000018620 Function value and RMS = -10089.7042306680 0.0000685060 after 5250 LBFGS steps Proposed step size: 0.0000087829 New energy: -10089.7042307751 LBFGS step = 0.000008783 Function value and RMS = -10089.7042307751 0.0000531182 after 5251 LBFGS steps Proposed step size: 0.0000990546 New energy: -10089.7042307165 LBFGS step = 0.000099055 Function value and RMS = -10089.7042307165 0.0000674438 after 5252 LBFGS steps Proposed step size: 0.0001718991 New energy: -10089.7042307416 LBFGS step = 0.000171899 Function value and RMS = -10089.7042307416 0.0001138581 after 5253 LBFGS steps Proposed step size: 0.0002864225 New energy: -10089.7042308087 LBFGS step = 0.000286423 Function value and RMS = -10089.7042308087 0.0000884400 after 5254 LBFGS steps Proposed step size: 0.0001593432 New energy: -10089.7042307891 LBFGS step = 0.000159343 Function value and RMS = -10089.7042307891 0.0000673672 after 5255 LBFGS steps Proposed step size: 0.0002333414 New energy: -10089.7042308422 LBFGS step = 0.000233341 Function value and RMS = -10089.7042308422 0.0000958529 after 5256 LBFGS steps Proposed step size: 0.0001041044 New energy: -10089.7042308124 LBFGS step = 0.000104104 Function value and RMS = -10089.7042308124 0.0001027387 after 5257 LBFGS steps Proposed step size: 0.0000714310 New energy: -10089.7042309027 LBFGS step = 0.000071431 Function value and RMS = -10089.7042309027 0.0000865462 after 5258 LBFGS steps Proposed step size: 0.0002870903 New energy: -10089.7042308887 LBFGS step = 0.000287090 Function value and RMS = -10089.7042308887 0.0001547459 after 5259 LBFGS steps Proposed step size: 0.0001106566 New energy: -10089.7042309614 LBFGS step = 0.000110657 Function value and RMS = -10089.7042309614 0.0000908128 after 5260 LBFGS steps Proposed step size: 0.0000380812 New energy: -10089.7042309633 LBFGS step = 0.000038081 Function value and RMS = -10089.7042309633 0.0000722294 after 5261 LBFGS steps Proposed step size: 0.0002953026 New energy: -10089.7042310415 LBFGS step = 0.000295303 Function value and RMS = -10089.7042310415 0.0000913364 after 5262 LBFGS steps Proposed step size: 0.0002391524 New energy: -10089.7042310033 LBFGS step = 0.000239152 Function value and RMS = -10089.7042310033 0.0001768111 after 5263 LBFGS steps Proposed step size: 0.0000156820 New energy: -10089.7042309996 LBFGS step = 0.000015682 Function value and RMS = -10089.7042309996 0.0000796489 after 5264 LBFGS steps Proposed step size: 0.0000511780 New energy: -10089.7042309437 LBFGS step = 0.000051178 Function value and RMS = -10089.7042309437 0.0000543038 after 5265 LBFGS steps Proposed step size: 0.0001377717 New energy: -10089.7042310443 LBFGS step = 0.000137772 Function value and RMS = -10089.7042310443 0.0000813153 after 5266 LBFGS steps Proposed step size: 0.0001909446 New energy: -10089.7042310787 LBFGS step = 0.000190945 Function value and RMS = -10089.7042310787 0.0000843255 after 5267 LBFGS steps Proposed step size: 0.0004570865 New energy: -10089.7042310638 LBFGS step = 0.000457086 Function value and RMS = -10089.7042310638 0.0002485749 after 5268 LBFGS steps Proposed step size: 0.0001922431 New energy: -10089.7042311272 LBFGS step = 0.000192243 Function value and RMS = -10089.7042311272 0.0000674761 after 5269 LBFGS steps Proposed step size: 0.0000090168 New energy: -10089.7042311998 LBFGS step = 0.000009017 Function value and RMS = -10089.7042311998 0.0000506712 after 5270 LBFGS steps Proposed step size: 0.0000925074 New energy: -10089.7042311355 LBFGS step = 0.000092507 Function value and RMS = -10089.7042311355 0.0000651245 after 5271 LBFGS steps Proposed step size: 0.0002098434 New energy: -10089.7042312082 LBFGS step = 0.000209843 Function value and RMS = -10089.7042312082 0.0001845217 after 5272 LBFGS steps Proposed step size: 0.0001241107 New energy: -10089.7042312222 LBFGS step = 0.000124111 Function value and RMS = -10089.7042312222 0.0000843802 after 5273 LBFGS steps Proposed step size: 0.0001700257 New energy: -10089.7042312352 LBFGS step = 0.000170026 Function value and RMS = -10089.7042312352 0.0000586528 after 5274 LBFGS steps Proposed step size: 0.0001683389 New energy: -10089.7042312920 LBFGS step = 0.000168339 Function value and RMS = -10089.7042312920 0.0000691122 after 5275 LBFGS steps Proposed step size: 0.0002515441 New energy: -10089.7042313442 LBFGS step = 0.000251544 Function value and RMS = -10089.7042313442 0.0001129955 after 5276 LBFGS steps Proposed step size: 0.0003946363 New energy: -10089.7042312548 LBFGS step = 0.000394636 Function value and RMS = -10089.7042312548 0.0001028320 after 5277 LBFGS steps Proposed step size: 0.0000082331 New energy: -10089.7042313181 LBFGS step = 0.000008233 Function value and RMS = -10089.7042313181 0.0000600291 after 5278 LBFGS steps Proposed step size: 0.0000144671 New energy: -10089.7042313479 LBFGS step = 0.000014467 Function value and RMS = -10089.7042313479 0.0000700972 after 5279 LBFGS steps Proposed step size: 0.0001274204 New energy: -10089.7042313321 LBFGS step = 0.000127420 Function value and RMS = -10089.7042313321 0.0001037240 after 5280 LBFGS steps Proposed step size: 0.0002235591 New energy: -10089.7042313581 LBFGS step = 0.000223559 Function value and RMS = -10089.7042313581 0.0000769347 after 5281 LBFGS steps Proposed step size: 0.0003220901 New energy: -10089.7042314233 LBFGS step = 0.000322090 Function value and RMS = -10089.7042314233 0.0001048869 after 5282 LBFGS steps Proposed step size: 0.0003077364 New energy: -10089.7042314671 LBFGS step = 0.000307736 Function value and RMS = -10089.7042314671 0.0000842372 after 5283 LBFGS steps Proposed step size: 0.0000190869 New energy: -10089.7042314615 LBFGS step = 0.000019087 Function value and RMS = -10089.7042314615 0.0000696402 after 5284 LBFGS steps Proposed step size: 0.0001227139 New energy: -10089.7042314615 LBFGS step = 0.000122714 Function value and RMS = -10089.7042314615 0.0001037998 after 5285 LBFGS steps Proposed step size: 0.0002363019 New energy: -10089.7042315127 LBFGS step = 0.000236302 Function value and RMS = -10089.7042315127 0.0001551586 after 5286 LBFGS steps Proposed step size: 0.0000461590 New energy: -10089.7042315435 LBFGS step = 0.000046159 Function value and RMS = -10089.7042315435 0.0000830241 after 5287 LBFGS steps Proposed step size: 0.0001743039 New energy: -10089.7042315230 LBFGS step = 0.000174304 Function value and RMS = -10089.7042315230 0.0000652798 after 5288 LBFGS steps Proposed step size: 0.0001890592 New energy: -10089.7042315761 LBFGS step = 0.000189059 Function value and RMS = -10089.7042315761 0.0000802590 after 5289 LBFGS steps Proposed step size: 0.0003983941 New energy: -10089.7042316692 LBFGS step = 0.000398394 Function value and RMS = -10089.7042316692 0.0001630475 after 5290 LBFGS steps Proposed step size: 0.0003756231 New energy: -10089.7042316366 LBFGS step = 0.000375623 Function value and RMS = -10089.7042316366 0.0000891850 after 5291 LBFGS steps Proposed step size: 0.0000084994 New energy: -10089.7042316617 LBFGS step = 0.000008499 Function value and RMS = -10089.7042316617 0.0000641352 after 5292 LBFGS steps Proposed step size: 0.0000416817 New energy: -10089.7042317139 LBFGS step = 0.000041682 Function value and RMS = -10089.7042317139 0.0001012784 after 5293 LBFGS steps Proposed step size: 0.0001825880 New energy: -10089.7042317148 LBFGS step = 0.000182588 Function value and RMS = -10089.7042317148 0.0001387217 after 5294 LBFGS steps Proposed step size: 0.0000944858 New energy: -10089.7042317549 LBFGS step = 0.000094486 Function value and RMS = -10089.7042317549 0.0000906006 after 5295 LBFGS steps Proposed step size: 0.0003486014 New energy: -10089.7042317782 LBFGS step = 0.000348601 Function value and RMS = -10089.7042317782 0.0000720409 after 5296 LBFGS steps Proposed step size: 0.0001570255 New energy: -10089.7042317446 LBFGS step = 0.000157025 Function value and RMS = -10089.7042317446 0.0000851955 after 5297 LBFGS steps Proposed step size: 0.0003940073 New energy: -10089.7042318368 LBFGS step = 0.000394007 Function value and RMS = -10089.7042318368 0.0000849625 after 5298 LBFGS steps Proposed step size: 0.0001777200 New energy: -10089.7042318201 LBFGS step = 0.000177720 Function value and RMS = -10089.7042318201 0.0001447461 after 5299 LBFGS steps Proposed step size: 0.0000144235 New energy: -10089.7042318657 LBFGS step = 0.000014424 Function value and RMS = -10089.7042318657 0.0000837867 after 5300 LBFGS steps Proposed step size: 0.0000301940 New energy: -10089.7042318732 LBFGS step = 0.000030194 Function value and RMS = -10089.7042318732 0.0000621291 after 5301 LBFGS steps Proposed step size: 0.0000988856 New energy: -10089.7042319067 LBFGS step = 0.000098886 Function value and RMS = -10089.7042319067 0.0000701763 after 5302 LBFGS steps Proposed step size: 0.0003558027 New energy: -10089.7042319402 LBFGS step = 0.000355803 Function value and RMS = -10089.7042319402 0.0001716382 after 5303 LBFGS steps Proposed step size: 0.0000721877 New energy: -10089.7042319449 LBFGS step = 0.000072188 Function value and RMS = -10089.7042319449 0.0000671003 after 5304 LBFGS steps Proposed step size: 0.0000438666 New energy: -10089.7042319393 LBFGS step = 0.000043867 Function value and RMS = -10089.7042319393 0.0000602969 after 5305 LBFGS steps Proposed step size: 0.0001229120 New energy: -10089.7042319719 LBFGS step = 0.000122912 Function value and RMS = -10089.7042319719 0.0000741053 after 5306 LBFGS steps Proposed step size: 0.0001304073 New energy: -10089.7042319197 LBFGS step = 0.000130407 Function value and RMS = -10089.7042319197 0.0001503584 after 5307 LBFGS steps Proposed step size: 0.0001394004 New energy: -10089.7042320250 LBFGS step = 0.000139400 Function value and RMS = -10089.7042320250 0.0000743358 after 5308 LBFGS steps Proposed step size: 0.0000892910 New energy: -10089.7042319523 LBFGS step = 0.000089291 Function value and RMS = -10089.7042319523 0.0000580152 after 5309 LBFGS steps Proposed step size: 0.0000991006 New energy: -10089.7042320073 LBFGS step = 0.000099101 Function value and RMS = -10089.7042320073 0.0000757298 after 5310 LBFGS steps Proposed step size: 0.0002025270 New energy: -10089.7042320156 LBFGS step = 0.000202527 Function value and RMS = -10089.7042320156 0.0001341002 after 5311 LBFGS steps Proposed step size: 0.0000821879 New energy: -10089.7042320650 LBFGS step = 0.000082188 Function value and RMS = -10089.7042320650 0.0000730969 after 5312 LBFGS steps Proposed step size: 0.0001049968 New energy: -10089.7042320687 LBFGS step = 0.000104997 Function value and RMS = -10089.7042320687 0.0000602796 after 5313 LBFGS steps Proposed step size: 0.0001029424 New energy: -10089.7042321162 LBFGS step = 0.000102942 Function value and RMS = -10089.7042321162 0.0000735754 after 5314 LBFGS steps Proposed step size: 0.0002273714 New energy: -10089.7042321125 LBFGS step = 0.000227371 Function value and RMS = -10089.7042321125 0.0001371819 after 5315 LBFGS steps Proposed step size: 0.0000777286 New energy: -10089.7042321553 LBFGS step = 0.000077729 Function value and RMS = -10089.7042321553 0.0000665712 after 5316 LBFGS steps Proposed step size: 0.0000529539 New energy: -10089.7042321758 LBFGS step = 0.000052954 Function value and RMS = -10089.7042321758 0.0000602799 after 5317 LBFGS steps Proposed step size: 0.0000848009 New energy: -10089.7042322345 LBFGS step = 0.000084801 Function value and RMS = -10089.7042322345 0.0000719706 after 5318 LBFGS steps Proposed step size: 0.0001822300 New energy: -10089.7042321367 LBFGS step = 0.000182230 Function value and RMS = -10089.7042321367 0.0001371508 after 5319 LBFGS steps Proposed step size: 0.0001021967 New energy: -10089.7042322159 LBFGS step = 0.000102197 Function value and RMS = -10089.7042322159 0.0000675073 after 5320 LBFGS steps Proposed step size: 0.0000712854 New energy: -10089.7042322587 LBFGS step = 0.000071285 Function value and RMS = -10089.7042322587 0.0000550611 after 5321 LBFGS steps Proposed step size: 0.0000947968 New energy: -10089.7042321917 LBFGS step = 0.000094797 Function value and RMS = -10089.7042321917 0.0000687626 after 5322 LBFGS steps Proposed step size: 0.0001752759 New energy: -10089.7042322513 LBFGS step = 0.000175276 Function value and RMS = -10089.7042322513 0.0001327094 after 5323 LBFGS steps Proposed step size: 0.0000874344 New energy: -10089.7042322643 LBFGS step = 0.000087434 Function value and RMS = -10089.7042322643 0.0000686128 after 5324 LBFGS steps Proposed step size: 0.0000813373 New energy: -10089.7042322820 LBFGS step = 0.000081337 Function value and RMS = -10089.7042322820 0.0000563071 after 5325 LBFGS steps Proposed step size: 0.0000937139 New energy: -10089.7042323109 LBFGS step = 0.000093714 Function value and RMS = -10089.7042323109 0.0000681466 after 5326 LBFGS steps Proposed step size: 0.0001932194 New energy: -10089.7042323332 LBFGS step = 0.000193219 Function value and RMS = -10089.7042323332 0.0001306529 after 5327 LBFGS steps Proposed step size: 0.0001091335 New energy: -10089.7042323826 LBFGS step = 0.000109134 Function value and RMS = -10089.7042323826 0.0000678285 after 5328 LBFGS steps Proposed step size: 0.0000719744 New energy: -10089.7042323481 LBFGS step = 0.000071974 Function value and RMS = -10089.7042323481 0.0000550183 after 5329 LBFGS steps Proposed step size: 0.0000960610 New energy: -10089.7042323789 LBFGS step = 0.000096061 Function value and RMS = -10089.7042323789 0.0000685314 after 5330 LBFGS steps Proposed step size: 0.0001739712 New energy: -10089.7042323872 LBFGS step = 0.000173971 Function value and RMS = -10089.7042323872 0.0001262836 after 5331 LBFGS steps Proposed step size: 0.0000745924 New energy: -10089.7042324049 LBFGS step = 0.000074592 Function value and RMS = -10089.7042324049 0.0000682288 after 5332 LBFGS steps Proposed step size: 0.0000962044 New energy: -10089.7042324124 LBFGS step = 0.000096204 Function value and RMS = -10089.7042324124 0.0000545477 after 5333 LBFGS steps Proposed step size: 0.0000881615 New energy: -10089.7042324096 LBFGS step = 0.000088162 Function value and RMS = -10089.7042324096 0.0000612094 after 5334 LBFGS steps Proposed step size: 0.0002036254 New energy: -10089.7042325176 LBFGS step = 0.000203625 Function value and RMS = -10089.7042325176 0.0001298831 after 5335 LBFGS steps Proposed step size: 0.0001083846 New energy: -10089.7042324347 LBFGS step = 0.000108385 Function value and RMS = -10089.7042324347 0.0000629237 after 5336 LBFGS steps Proposed step size: 0.0000503546 New energy: -10089.7042324357 LBFGS step = 0.000050355 Function value and RMS = -10089.7042324357 0.0000534695 after 5337 LBFGS steps Proposed step size: 0.0000918281 New energy: -10089.7042324403 LBFGS step = 0.000091828 Function value and RMS = -10089.7042324403 0.0000649775 after 5338 LBFGS steps Proposed step size: 0.0001701911 New energy: -10089.7042325223 LBFGS step = 0.000170191 Function value and RMS = -10089.7042325223 0.0001375329 after 5339 LBFGS steps Proposed step size: 0.0000525766 New energy: -10089.7042325186 LBFGS step = 0.000052577 Function value and RMS = -10089.7042325186 0.0000677500 after 5340 LBFGS steps Proposed step size: 0.0000926489 New energy: -10089.7042325335 LBFGS step = 0.000092649 Function value and RMS = -10089.7042325335 0.0000559495 after 5341 LBFGS steps Proposed step size: 0.0001061597 New energy: -10089.7042325046 LBFGS step = 0.000106160 Function value and RMS = -10089.7042325046 0.0000647302 after 5342 LBFGS steps Proposed step size: 0.0002005110 New energy: -10089.7042325912 LBFGS step = 0.000200511 Function value and RMS = -10089.7042325912 0.0000943231 after 5343 LBFGS steps Proposed step size: 0.0003538941 New energy: -10089.7042326098 LBFGS step = 0.000353894 Function value and RMS = -10089.7042326098 0.0001350860 after 5344 LBFGS steps Proposed step size: 0.0000465681 New energy: -10089.7042325987 LBFGS step = 0.000046568 Function value and RMS = -10089.7042325987 0.0000539505 after 5345 LBFGS steps Proposed step size: 0.0000110970 New energy: -10089.7042325772 LBFGS step = 0.000011097 Function value and RMS = -10089.7042325772 0.0000577346 after 5346 LBFGS steps Proposed step size: 0.0000672345 New energy: -10089.7042327058 LBFGS step = 0.000067234 Function value and RMS = -10089.7042327058 0.0000721265 after 5347 LBFGS steps Proposed step size: 0.0002426409 New energy: -10089.7042325847 LBFGS step = 0.000242641 Function value and RMS = -10089.7042325847 0.0001844466 after 5348 LBFGS steps Proposed step size: 0.0001298561 New energy: -10089.7042326434 LBFGS step = 0.000129856 Function value and RMS = -10089.7042326434 0.0000698166 after 5349 LBFGS steps Proposed step size: 0.0001092732 New energy: -10089.7042327095 LBFGS step = 0.000109273 Function value and RMS = -10089.7042327095 0.0000543934 after 5350 LBFGS steps Proposed step size: 0.0001634951 New energy: -10089.7042327300 LBFGS step = 0.000163495 Function value and RMS = -10089.7042327300 0.0000675553 after 5351 LBFGS steps Proposed step size: 0.0001979318 New energy: -10089.7042327039 LBFGS step = 0.000197932 Function value and RMS = -10089.7042327039 0.0000845386 after 5352 LBFGS steps Proposed step size: 0.0003954529 New energy: -10089.7042326806 LBFGS step = 0.000395453 Function value and RMS = -10089.7042326806 0.0001864471 after 5353 LBFGS steps Proposed step size: 0.0000832601 New energy: -10089.7042327281 LBFGS step = 0.000083260 Function value and RMS = -10089.7042327281 0.0000571572 after 5354 LBFGS steps Proposed step size: 0.0000385301 New energy: -10089.7042327709 LBFGS step = 0.000038530 Function value and RMS = -10089.7042327709 0.0000530402 after 5355 LBFGS steps Proposed step size: 0.0000346850 New energy: -10089.7042327486 LBFGS step = 0.000034685 Function value and RMS = -10089.7042327486 0.0000691892 after 5356 LBFGS steps Proposed step size: 0.0001752793 New energy: -10089.7042328520 LBFGS step = 0.000175279 Function value and RMS = -10089.7042328520 0.0001123336 after 5357 LBFGS steps Proposed step size: 0.0002881980 New energy: -10089.7042328250 LBFGS step = 0.000288198 Function value and RMS = -10089.7042328250 0.0000871369 after 5358 LBFGS steps Proposed step size: 0.0001301846 New energy: -10089.7042328184 LBFGS step = 0.000130185 Function value and RMS = -10089.7042328184 0.0000553590 after 5359 LBFGS steps Proposed step size: 0.0002160991 New energy: -10089.7042327942 LBFGS step = 0.000216099 Function value and RMS = -10089.7042327942 0.0000729593 after 5360 LBFGS steps Proposed step size: 0.0001264069 New energy: -10089.7042329358 LBFGS step = 0.000126407 Function value and RMS = -10089.7042329358 0.0000982423 after 5361 LBFGS steps Proposed step size: 0.0000909646 New energy: -10089.7042328632 LBFGS step = 0.000090965 Function value and RMS = -10089.7042328632 0.0000771874 after 5362 LBFGS steps Proposed step size: 0.0001973764 New energy: -10089.7042328622 LBFGS step = 0.000197376 Function value and RMS = -10089.7042328622 0.0001121633 after 5363 LBFGS steps Proposed step size: 0.0001176781 New energy: -10089.7042329395 LBFGS step = 0.000117678 Function value and RMS = -10089.7042329395 0.0000984256 after 5364 LBFGS steps Proposed step size: 0.0000053771 New energy: -10089.7042329460 LBFGS step = 0.000005377 Function value and RMS = -10089.7042329460 0.0000680967 after 5365 LBFGS steps Proposed step size: 0.0001461900 New energy: -10089.7042329684 LBFGS step = 0.000146190 Function value and RMS = -10089.7042329684 0.0000583756 after 5366 LBFGS steps Proposed step size: 0.0001719963 New energy: -10089.7042329917 LBFGS step = 0.000171996 Function value and RMS = -10089.7042329917 0.0000860152 after 5367 LBFGS steps Proposed step size: 0.0003093299 New energy: -10089.7042330019 LBFGS step = 0.000309330 Function value and RMS = -10089.7042330019 0.0000770649 after 5368 LBFGS steps Proposed step size: 0.0002152313 New energy: -10089.7042329591 LBFGS step = 0.000215231 Function value and RMS = -10089.7042329591 0.0000902700 after 5369 LBFGS steps Proposed step size: 0.0001837521 New energy: -10089.7042330485 LBFGS step = 0.000183752 Function value and RMS = -10089.7042330485 0.0000738228 after 5370 LBFGS steps Proposed step size: 0.0000122821 New energy: -10089.7042330569 LBFGS step = 0.000012282 Function value and RMS = -10089.7042330569 0.0000649202 after 5371 LBFGS steps Proposed step size: 0.0000299570 New energy: -10089.7042330606 LBFGS step = 0.000029957 Function value and RMS = -10089.7042330606 0.0000764663 after 5372 LBFGS steps Proposed step size: 0.0001366841 New energy: -10089.7042331109 LBFGS step = 0.000136684 Function value and RMS = -10089.7042331109 0.0000982419 after 5373 LBFGS steps Proposed step size: 0.0001302611 New energy: -10089.7042331090 LBFGS step = 0.000130261 Function value and RMS = -10089.7042331090 0.0000643043 after 5374 LBFGS steps Proposed step size: 0.0002985121 New energy: -10089.7042331211 LBFGS step = 0.000298512 Function value and RMS = -10089.7042331211 0.0000675450 after 5375 LBFGS steps Proposed step size: 0.0001830936 New energy: -10089.7042331016 LBFGS step = 0.000183094 Function value and RMS = -10089.7042331016 0.0001015312 after 5376 LBFGS steps Proposed step size: 0.0001664740 New energy: -10089.7042331221 LBFGS step = 0.000166474 Function value and RMS = -10089.7042331221 0.0000747195 after 5377 LBFGS steps Proposed step size: 0.0001523712 New energy: -10089.7042331658 LBFGS step = 0.000152371 Function value and RMS = -10089.7042331658 0.0000910996 after 5378 LBFGS steps Proposed step size: 0.0000979283 New energy: -10089.7042332273 LBFGS step = 0.000097928 Function value and RMS = -10089.7042332273 0.0000898702 after 5379 LBFGS steps Proposed step size: 0.0000123620 New energy: -10089.7042332198 LBFGS step = 0.000012362 Function value and RMS = -10089.7042332198 0.0000652051 after 5380 LBFGS steps Proposed step size: 0.0001446186 New energy: -10089.7042332301 LBFGS step = 0.000144619 Function value and RMS = -10089.7042332301 0.0000700284 after 5381 LBFGS steps Proposed step size: 0.0002149308 New energy: -10089.7042332431 LBFGS step = 0.000214931 Function value and RMS = -10089.7042332431 0.0001139056 after 5382 LBFGS steps Proposed step size: 0.0001632711 New energy: -10089.7042332329 LBFGS step = 0.000163271 Function value and RMS = -10089.7042332329 0.0000826828 after 5383 LBFGS steps Proposed step size: 0.0003753251 New energy: -10089.7042332403 LBFGS step = 0.000375325 Function value and RMS = -10089.7042332403 0.0000728075 after 5384 LBFGS steps Proposed step size: 0.0001549998 New energy: -10089.7042332385 LBFGS step = 0.000155000 Function value and RMS = -10089.7042332385 0.0001020819 after 5385 LBFGS steps Proposed step size: 0.0000341839 New energy: -10089.7042332944 LBFGS step = 0.000034184 Function value and RMS = -10089.7042332944 0.0000775758 after 5386 LBFGS steps Proposed step size: 0.0000913756 New energy: -10089.7042333335 LBFGS step = 0.000091376 Function value and RMS = -10089.7042333335 0.0000827671 after 5387 LBFGS steps Proposed step size: 0.0001413228 New energy: -10089.7042333120 LBFGS step = 0.000141323 Function value and RMS = -10089.7042333120 0.0001242750 after 5388 LBFGS steps Proposed step size: 0.0000521074 New energy: -10089.7042334136 LBFGS step = 0.000052107 Function value and RMS = -10089.7042334136 0.0000737582 after 5389 LBFGS steps Proposed step size: 0.0002172448 New energy: -10089.7042334368 LBFGS step = 0.000217245 Function value and RMS = -10089.7042334368 0.0000624470 after 5390 LBFGS steps Proposed step size: 0.0001657614 New energy: -10089.7042334247 LBFGS step = 0.000165761 Function value and RMS = -10089.7042334247 0.0000739426 after 5391 LBFGS steps Proposed step size: 0.0002449996 New energy: -10089.7042334341 LBFGS step = 0.000245000 Function value and RMS = -10089.7042334341 0.0001341067 after 5392 LBFGS steps Proposed step size: 0.0003744115 New energy: -10089.7042334713 LBFGS step = 0.000374412 Function value and RMS = -10089.7042334713 0.0001026171 after 5393 LBFGS steps Proposed step size: 0.0000725244 New energy: -10089.7042334760 LBFGS step = 0.000072524 Function value and RMS = -10089.7042334760 0.0000566341 after 5394 LBFGS steps Proposed step size: 0.0000292087 New energy: -10089.7042334760 LBFGS step = 0.000029209 Function value and RMS = -10089.7042334760 0.0000699064 after 5395 LBFGS steps Proposed step size: 0.0001193280 New energy: -10089.7042334713 LBFGS step = 0.000119328 Function value and RMS = -10089.7042334713 0.0000952277 after 5396 LBFGS steps Proposed step size: 0.0003306648 New energy: -10089.7042335123 LBFGS step = 0.000330665 Function value and RMS = -10089.7042335123 0.0001103704 after 5397 LBFGS steps Proposed step size: 0.0002406047 New energy: -10089.7042335523 LBFGS step = 0.000240605 Function value and RMS = -10089.7042335523 0.0000744704 after 5398 LBFGS steps Proposed step size: 0.0001956636 New energy: -10089.7042335644 LBFGS step = 0.000195664 Function value and RMS = -10089.7042335644 0.0000756525 after 5399 LBFGS steps Proposed step size: 0.0001805897 New energy: -10089.7042335579 LBFGS step = 0.000180590 Function value and RMS = -10089.7042335579 0.0000919937 after 5400 LBFGS steps Proposed step size: 0.0002915207 New energy: -10089.7042336250 LBFGS step = 0.000291521 Function value and RMS = -10089.7042336250 0.0001373999 after 5401 LBFGS steps Proposed step size: 0.0000484830 New energy: -10089.7042336082 LBFGS step = 0.000048483 Function value and RMS = -10089.7042336082 0.0000769561 after 5402 LBFGS steps Proposed step size: 0.0000228290 New energy: -10089.7042336985 LBFGS step = 0.000022829 Function value and RMS = -10089.7042336985 0.0000700839 after 5403 LBFGS steps Proposed step size: 0.0000948540 New energy: -10089.7042336827 LBFGS step = 0.000094854 Function value and RMS = -10089.7042336827 0.0000811547 after 5404 LBFGS steps Proposed step size: 0.0003137305 New energy: -10089.7042336902 LBFGS step = 0.000313730 Function value and RMS = -10089.7042336902 0.0001699122 after 5405 LBFGS steps Proposed step size: 0.0001639343 New energy: -10089.7042337209 LBFGS step = 0.000163934 Function value and RMS = -10089.7042337209 0.0000746911 after 5406 LBFGS steps Proposed step size: 0.0001326974 New energy: -10089.7042337526 LBFGS step = 0.000132697 Function value and RMS = -10089.7042337526 0.0000610212 after 5407 LBFGS steps Proposed step size: 0.0001617253 New energy: -10089.7042337302 LBFGS step = 0.000161725 Function value and RMS = -10089.7042337302 0.0000721505 after 5408 LBFGS steps Proposed step size: 0.0001987193 New energy: -10089.7042338289 LBFGS step = 0.000198719 Function value and RMS = -10089.7042338289 0.0001260231 after 5409 LBFGS steps Proposed step size: 0.0001312186 New energy: -10089.7042337628 LBFGS step = 0.000131219 Function value and RMS = -10089.7042337628 0.0000712174 after 5410 LBFGS steps Proposed step size: 0.0000457983 New energy: -10089.7042337758 LBFGS step = 0.000045798 Function value and RMS = -10089.7042337758 0.0000579416 after 5411 LBFGS steps Proposed step size: 0.0000633041 New energy: -10089.7042338522 LBFGS step = 0.000063304 Function value and RMS = -10089.7042338522 0.0000874149 after 5412 LBFGS steps Proposed step size: 0.0001316408 New energy: -10089.7042338522 LBFGS step = 0.000131641 Function value and RMS = -10089.7042338522 0.0000945731 after 5413 LBFGS steps Proposed step size: 0.0001354587 New energy: -10089.7042337954 LBFGS step = 0.000135459 Function value and RMS = -10089.7042337954 0.0000691287 after 5414 LBFGS steps Proposed step size: 0.0003054038 New energy: -10089.7042338848 LBFGS step = 0.000305404 Function value and RMS = -10089.7042338848 0.0000967478 after 5415 LBFGS steps Proposed step size: 0.0001627510 New energy: -10089.7042339379 LBFGS step = 0.000162751 Function value and RMS = -10089.7042339379 0.0000843828 after 5416 LBFGS steps Proposed step size: 0.0000400171 New energy: -10089.7042338988 LBFGS step = 0.000040017 Function value and RMS = -10089.7042338988 0.0000707822 after 5417 LBFGS steps Proposed step size: 0.0002444672 New energy: -10089.7042339416 LBFGS step = 0.000244467 Function value and RMS = -10089.7042339416 0.0001057248 after 5418 LBFGS steps Proposed step size: 0.0001344471 New energy: -10089.7042339407 LBFGS step = 0.000134447 Function value and RMS = -10089.7042339407 0.0001114039 after 5419 LBFGS steps Proposed step size: 0.0000153408 New energy: -10089.7042339472 LBFGS step = 0.000015341 Function value and RMS = -10089.7042339472 0.0000718382 after 5420 LBFGS steps Proposed step size: 0.0001579529 New energy: -10089.7042339705 LBFGS step = 0.000157953 Function value and RMS = -10089.7042339705 0.0000573674 after 5421 LBFGS steps Proposed step size: 0.0001567668 New energy: -10089.7042340003 LBFGS step = 0.000156767 Function value and RMS = -10089.7042340003 0.0000688892 after 5422 LBFGS steps Proposed step size: 0.0003962491 New energy: -10089.7042339649 LBFGS step = 0.000396249 Function value and RMS = -10089.7042339649 0.0002218611 after 5423 LBFGS steps Proposed step size: 0.0001004266 New energy: -10089.7042340878 LBFGS step = 0.000100427 Function value and RMS = -10089.7042340878 0.0000673671 after 5424 LBFGS steps Proposed step size: 0.0000364558 New energy: -10089.7042341009 LBFGS step = 0.000036456 Function value and RMS = -10089.7042341009 0.0000487718 after 5425 LBFGS steps Proposed step size: 0.0001206700 New energy: -10089.7042341325 LBFGS step = 0.000120670 Function value and RMS = -10089.7042341325 0.0000668968 after 5426 LBFGS steps Proposed step size: 0.0001955022 New energy: -10089.7042341344 LBFGS step = 0.000195502 Function value and RMS = -10089.7042341344 0.0000857783 after 5427 LBFGS steps Proposed step size: 0.0004694366 New energy: -10089.7042340850 LBFGS step = 0.000469437 Function value and RMS = -10089.7042340850 0.0001771844 after 5428 LBFGS steps Proposed step size: 0.0000333354 New energy: -10089.7042341530 LBFGS step = 0.000033335 Function value and RMS = -10089.7042341530 0.0000544183 after 5429 LBFGS steps Proposed step size: 0.0000044974 New energy: -10089.7042341521 LBFGS step = 0.000004497 Function value and RMS = -10089.7042341521 0.0000525695 after 5430 LBFGS steps Proposed step size: 0.0000907985 New energy: -10089.7042341828 LBFGS step = 0.000090799 Function value and RMS = -10089.7042341828 0.0000671173 after 5431 LBFGS steps Proposed step size: 0.0002311313 New energy: -10089.7042341921 LBFGS step = 0.000231131 Function value and RMS = -10089.7042341921 0.0001694766 after 5432 LBFGS steps Proposed step size: 0.0000900880 New energy: -10089.7042341651 LBFGS step = 0.000090088 Function value and RMS = -10089.7042341651 0.0000644157 after 5433 LBFGS steps Proposed step size: 0.0000838087 New energy: -10089.7042341726 LBFGS step = 0.000083809 Function value and RMS = -10089.7042341726 0.0000496210 after 5434 LBFGS steps Proposed step size: 0.0001278866 New energy: -10089.7042341810 LBFGS step = 0.000127887 Function value and RMS = -10089.7042341810 0.0000628453 after 5435 LBFGS steps Proposed step size: 0.0001769788 New energy: -10089.7042341810 LBFGS step = 0.000176979 Function value and RMS = -10089.7042341810 0.0000757736 after 5436 LBFGS steps Proposed step size: 0.0003940959 New energy: -10089.7042342238 LBFGS step = 0.000394096 Function value and RMS = -10089.7042342238 0.0002338266 after 5437 LBFGS steps Proposed step size: 0.0000681126 New energy: -10089.7042342676 LBFGS step = 0.000068113 Function value and RMS = -10089.7042342676 0.0000618248 after 5438 LBFGS steps Proposed step size: 0.0000220280 New energy: -10089.7042342052 LBFGS step = 0.000022028 Function value and RMS = -10089.7042342052 0.0000491770 after 5439 LBFGS steps Proposed step size: 0.0000520955 New energy: -10089.7042342210 LBFGS step = 0.000052095 Function value and RMS = -10089.7042342210 0.0000674793 after 5440 LBFGS steps Proposed step size: 0.0001562111 New energy: -10089.7042343207 LBFGS step = 0.000156211 Function value and RMS = -10089.7042343207 0.0000866788 after 5441 LBFGS steps Proposed step size: 0.0004179100 New energy: -10089.7042343663 LBFGS step = 0.000417910 Function value and RMS = -10089.7042343663 0.0001857019 after 5442 LBFGS steps Proposed step size: 0.0000172634 New energy: -10089.7042343970 LBFGS step = 0.000017263 Function value and RMS = -10089.7042343970 0.0000584149 after 5443 LBFGS steps Proposed step size: 0.0000506605 New energy: -10089.7042344278 LBFGS step = 0.000050660 Function value and RMS = -10089.7042344278 0.0000538603 after 5444 LBFGS steps Proposed step size: 0.0001295784 New energy: -10089.7042343952 LBFGS step = 0.000129578 Function value and RMS = -10089.7042343952 0.0000718658 after 5445 LBFGS steps Proposed step size: 0.0001947519 New energy: -10089.7042343626 LBFGS step = 0.000194752 Function value and RMS = -10089.7042343626 0.0001052011 after 5446 LBFGS steps Proposed step size: 0.0002871502 New energy: -10089.7042344203 LBFGS step = 0.000287150 Function value and RMS = -10089.7042344203 0.0000914877 after 5447 LBFGS steps Proposed step size: 0.0000181796 New energy: -10089.7042344436 LBFGS step = 0.000018180 Function value and RMS = -10089.7042344436 0.0000541288 after 5448 LBFGS steps Proposed step size: 0.0000406240 New energy: -10089.7042344278 LBFGS step = 0.000040624 Function value and RMS = -10089.7042344278 0.0000721691 after 5449 LBFGS steps Proposed step size: 0.0001018478 New energy: -10089.7042344417 LBFGS step = 0.000101848 Function value and RMS = -10089.7042344417 0.0000891660 after 5450 LBFGS steps Proposed step size: 0.0002786039 New energy: -10089.7042345190 LBFGS step = 0.000278604 Function value and RMS = -10089.7042345190 0.0000863561 after 5451 LBFGS steps Proposed step size: 0.0002439259 New energy: -10089.7042344715 LBFGS step = 0.000243926 Function value and RMS = -10089.7042344715 0.0001112801 after 5452 LBFGS steps Proposed step size: 0.0001233334 New energy: -10089.7042344678 LBFGS step = 0.000123333 Function value and RMS = -10089.7042344678 0.0000721546 after 5453 LBFGS steps Proposed step size: 0.0001105280 New energy: -10089.7042345162 LBFGS step = 0.000110528 Function value and RMS = -10089.7042345162 0.0000708502 after 5454 LBFGS steps Proposed step size: 0.0001258700 New energy: -10089.7042345973 LBFGS step = 0.000125870 Function value and RMS = -10089.7042345973 0.0000804591 after 5455 LBFGS steps Proposed step size: 0.0002458160 New energy: -10089.7042345405 LBFGS step = 0.000245816 Function value and RMS = -10089.7042345405 0.0001193927 after 5456 LBFGS steps Proposed step size: 0.0000240883 New energy: -10089.7042345339 LBFGS step = 0.000024088 Function value and RMS = -10089.7042345339 0.0000596913 after 5457 LBFGS steps Proposed step size: 0.0000358108 New energy: -10089.7042346168 LBFGS step = 0.000035811 Function value and RMS = -10089.7042346168 0.0000652886 after 5458 LBFGS steps Proposed step size: 0.0001015827 New energy: -10089.7042346830 LBFGS step = 0.000101583 Function value and RMS = -10089.7042346830 0.0000756317 after 5459 LBFGS steps Proposed step size: 0.0002596276 New energy: -10089.7042346466 LBFGS step = 0.000259628 Function value and RMS = -10089.7042346466 0.0001796312 after 5460 LBFGS steps Proposed step size: 0.0000882718 New energy: -10089.7042346857 LBFGS step = 0.000088272 Function value and RMS = -10089.7042346857 0.0000669874 after 5461 LBFGS steps Proposed step size: 0.0000772627 New energy: -10089.7042346727 LBFGS step = 0.000077263 Function value and RMS = -10089.7042346727 0.0000526196 after 5462 LBFGS steps Proposed step size: 0.0001331489 New energy: -10089.7042347034 LBFGS step = 0.000133149 Function value and RMS = -10089.7042347034 0.0000717044 after 5463 LBFGS steps Proposed step size: 0.0001717794 New energy: -10089.7042346587 LBFGS step = 0.000171779 Function value and RMS = -10089.7042346587 0.0000808285 after 5464 LBFGS steps Proposed step size: 0.0004144353 New energy: -10089.7042347351 LBFGS step = 0.000414435 Function value and RMS = -10089.7042347351 0.0002768574 after 5465 LBFGS steps Proposed step size: 0.0000753536 New energy: -10089.7042347509 LBFGS step = 0.000075354 Function value and RMS = -10089.7042347509 0.0000643379 after 5466 LBFGS steps Proposed step size: 0.0000098679 New energy: -10089.7042347612 LBFGS step = 0.000009868 Function value and RMS = -10089.7042347612 0.0000501857 after 5467 LBFGS steps Proposed step size: 0.0000829210 New energy: -10089.7042347789 LBFGS step = 0.000082921 Function value and RMS = -10089.7042347789 0.0000721648 after 5468 LBFGS steps Proposed step size: 0.0001700295 New energy: -10089.7042347630 LBFGS step = 0.000170029 Function value and RMS = -10089.7042347630 0.0000860592 after 5469 LBFGS steps Proposed step size: 0.0005074214 New energy: -10089.7042347305 LBFGS step = 0.000507421 Function value and RMS = -10089.7042347305 0.0002264408 after 5470 LBFGS steps Proposed step size: 0.0000285553 New energy: -10089.7042348050 LBFGS step = 0.000028555 Function value and RMS = -10089.7042348050 0.0000608703 after 5471 LBFGS steps Proposed step size: 0.0000290616 New energy: -10089.7042348497 LBFGS step = 0.000029062 Function value and RMS = -10089.7042348497 0.0000565112 after 5472 LBFGS steps Proposed step size: 0.0001341950 New energy: -10089.7042348571 LBFGS step = 0.000134195 Function value and RMS = -10089.7042348571 0.0000742725 after 5473 LBFGS steps Proposed step size: 0.0002140578 New energy: -10089.7042348413 LBFGS step = 0.000214058 Function value and RMS = -10089.7042348413 0.0001237745 after 5474 LBFGS steps Proposed step size: 0.0002646201 New energy: -10089.7042349158 LBFGS step = 0.000264620 Function value and RMS = -10089.7042349158 0.0000726073 after 5475 LBFGS steps Proposed step size: 0.0000701795 New energy: -10089.7042348757 LBFGS step = 0.000070180 Function value and RMS = -10089.7042348757 0.0000543448 after 5476 LBFGS steps Proposed step size: 0.0001224860 New energy: -10089.7042349558 LBFGS step = 0.000122486 Function value and RMS = -10089.7042349558 0.0000838421 after 5477 LBFGS steps Proposed step size: 0.0001546602 New energy: -10089.7042349549 LBFGS step = 0.000154660 Function value and RMS = -10089.7042349549 0.0001223410 after 5478 LBFGS steps Proposed step size: 0.0000769641 New energy: -10089.7042350275 LBFGS step = 0.000076964 Function value and RMS = -10089.7042350275 0.0000801897 after 5479 LBFGS steps Proposed step size: 0.0002099032 New energy: -10089.7042349502 LBFGS step = 0.000209903 Function value and RMS = -10089.7042349502 0.0000635589 after 5480 LBFGS steps Proposed step size: 0.0001027599 New energy: -10089.7042349698 LBFGS step = 0.000102760 Function value and RMS = -10089.7042349698 0.0000744396 after 5481 LBFGS steps Proposed step size: 0.0002692770 New energy: -10089.7042350397 LBFGS step = 0.000269277 Function value and RMS = -10089.7042350397 0.0000776003 after 5482 LBFGS steps Proposed step size: 0.0002987121 New energy: -10089.7042350899 LBFGS step = 0.000298712 Function value and RMS = -10089.7042350899 0.0002134851 after 5483 LBFGS steps Proposed step size: 0.0000328783 New energy: -10089.7042350592 LBFGS step = 0.000032878 Function value and RMS = -10089.7042350592 0.0000828355 after 5484 LBFGS steps Proposed step size: 0.0000286225 New energy: -10089.7042350546 LBFGS step = 0.000028622 Function value and RMS = -10089.7042350546 0.0000516508 after 5485 LBFGS steps Proposed step size: 0.0000910975 New energy: -10089.7042351225 LBFGS step = 0.000091097 Function value and RMS = -10089.7042351225 0.0000651100 after 5486 LBFGS steps Proposed step size: 0.0001927960 New energy: -10089.7042351542 LBFGS step = 0.000192796 Function value and RMS = -10089.7042351542 0.0000799260 after 5487 LBFGS steps Proposed step size: 0.0005328813 New energy: -10089.7042351263 LBFGS step = 0.000532881 Function value and RMS = -10089.7042351263 0.0003188286 after 5488 LBFGS steps Proposed step size: 0.0000834920 New energy: -10089.7042351766 LBFGS step = 0.000083492 Function value and RMS = -10089.7042351766 0.0000625963 after 5489 LBFGS steps Proposed step size: 0.0000138212 New energy: -10089.7042351998 LBFGS step = 0.000013821 Function value and RMS = -10089.7042351998 0.0000516886 after 5490 LBFGS steps Proposed step size: 0.0001350692 New energy: -10089.7042351970 LBFGS step = 0.000135069 Function value and RMS = -10089.7042351970 0.0000680511 after 5491 LBFGS steps Proposed step size: 0.0002147540 New energy: -10089.7042352073 LBFGS step = 0.000214754 Function value and RMS = -10089.7042352073 0.0001386364 after 5492 LBFGS steps Proposed step size: 0.0001863819 New energy: -10089.7042352138 LBFGS step = 0.000186382 Function value and RMS = -10089.7042352138 0.0000722685 after 5493 LBFGS steps Proposed step size: 0.0001462694 New energy: -10089.7042353014 LBFGS step = 0.000146269 Function value and RMS = -10089.7042353014 0.0000558656 after 5494 LBFGS steps Proposed step size: 0.0001470816 New energy: -10089.7042352660 LBFGS step = 0.000147082 Function value and RMS = -10089.7042352660 0.0000812736 after 5495 LBFGS steps Proposed step size: 0.0002113365 New energy: -10089.7042353377 LBFGS step = 0.000211336 Function value and RMS = -10089.7042353377 0.0000967988 after 5496 LBFGS steps Proposed step size: 0.0000853584 New energy: -10089.7042353107 LBFGS step = 0.000085358 Function value and RMS = -10089.7042353107 0.0000652058 after 5497 LBFGS steps Proposed step size: 0.0001480258 New energy: -10089.7042353293 LBFGS step = 0.000148026 Function value and RMS = -10089.7042353293 0.0000689084 after 5498 LBFGS steps Proposed step size: 0.0001353416 New energy: -10089.7042353796 LBFGS step = 0.000135342 Function value and RMS = -10089.7042353796 0.0001100651 after 5499 LBFGS steps Proposed step size: 0.0000514521 New energy: -10089.7042353386 LBFGS step = 0.000051452 Function value and RMS = -10089.7042353386 0.0000720377 after 5500 LBFGS steps Proposed step size: 0.0001834087 New energy: -10089.7042353442 LBFGS step = 0.000183409 Function value and RMS = -10089.7042353442 0.0000577446 after 5501 LBFGS steps Proposed step size: 0.0001108362 New energy: -10089.7042353265 LBFGS step = 0.000110836 Function value and RMS = -10089.7042353265 0.0000633903 after 5502 LBFGS steps Proposed step size: 0.0003802354 New energy: -10089.7042353861 LBFGS step = 0.000380235 Function value and RMS = -10089.7042353861 0.0002036359 after 5503 LBFGS steps Proposed step size: 0.0000238358 New energy: -10089.7042354504 LBFGS step = 0.000023836 Function value and RMS = -10089.7042354504 0.0000556969 after 5504 LBFGS steps Proposed step size: 0.0000114843 New energy: -10089.7042354299 LBFGS step = 0.000011484 Function value and RMS = -10089.7042354299 0.0000463797 after 5505 LBFGS steps Proposed step size: 0.0000700289 New energy: -10089.7042353824 LBFGS step = 0.000070029 Function value and RMS = -10089.7042353824 0.0000589344 after 5506 LBFGS steps Proposed step size: 0.0001924612 New energy: -10089.7042354215 LBFGS step = 0.000192461 Function value and RMS = -10089.7042354215 0.0001532742 after 5507 LBFGS steps Proposed step size: 0.0000739856 New energy: -10089.7042354522 LBFGS step = 0.000073986 Function value and RMS = -10089.7042354522 0.0000679047 after 5508 LBFGS steps Proposed step size: 0.0001254428 New energy: -10089.7042355454 LBFGS step = 0.000125443 Function value and RMS = -10089.7042355454 0.0000497059 after 5509 LBFGS steps Proposed step size: 0.0001370460 New energy: -10089.7042355118 LBFGS step = 0.000137046 Function value and RMS = -10089.7042355118 0.0000599354 after 5510 LBFGS steps Proposed step size: 0.0001975245 New energy: -10089.7042355137 LBFGS step = 0.000197525 Function value and RMS = -10089.7042355137 0.0000788265 after 5511 LBFGS steps Proposed step size: 0.0003945710 New energy: -10089.7042355239 LBFGS step = 0.000394571 Function value and RMS = -10089.7042355239 0.0001874368 after 5512 LBFGS steps Proposed step size: 0.0001169991 New energy: -10089.7042355500 LBFGS step = 0.000116999 Function value and RMS = -10089.7042355500 0.0000489803 after 5513 LBFGS steps Proposed step size: 0.0000360081 New energy: -10089.7042355342 LBFGS step = 0.000036008 Function value and RMS = -10089.7042355342 0.0000448927 after 5514 LBFGS steps Proposed step size: 0.0000265049 New energy: -10089.7042356459 LBFGS step = 0.000026505 Function value and RMS = -10089.7042356459 0.0000587409 after 5515 LBFGS steps Proposed step size: 0.0001439945 New energy: -10089.7042354969 LBFGS step = 0.000143994 Function value and RMS = -10089.7042354969 0.0001119852 after 5516 LBFGS steps Proposed step size: 0.0001940499 New energy: -10089.7042356562 LBFGS step = 0.000194050 Function value and RMS = -10089.7042356562 0.0000644689 after 5517 LBFGS steps Proposed step size: 0.0001396386 New energy: -10089.7042355342 LBFGS step = 0.000139639 Function value and RMS = -10089.7042355342 0.0000486153 after 5518 LBFGS steps Proposed step size: 0.0002177527 New energy: -10089.7042356040 LBFGS step = 0.000217753 Function value and RMS = -10089.7042356040 0.0000738668 after 5519 LBFGS steps Proposed step size: 0.0001411629 New energy: -10089.7042356329 LBFGS step = 0.000141163 Function value and RMS = -10089.7042356329 0.0000845157 after 5520 LBFGS steps Proposed step size: 0.0000379027 New energy: -10089.7042356292 LBFGS step = 0.000037903 Function value and RMS = -10089.7042356292 0.0000629947 after 5521 LBFGS steps Proposed step size: 0.0000708598 New energy: -10089.7042356143 LBFGS step = 0.000070860 Function value and RMS = -10089.7042356143 0.0000883109 after 5522 LBFGS steps Proposed step size: 0.0000462060 New energy: -10089.7042357037 LBFGS step = 0.000046206 Function value and RMS = -10089.7042357037 0.0000806892 after 5523 LBFGS steps Proposed step size: 0.0000266782 New energy: -10089.7042356720 LBFGS step = 0.000026678 Function value and RMS = -10089.7042356720 0.0000599239 after 5524 LBFGS steps Proposed step size: 0.0002232393 New energy: -10089.7042356683 LBFGS step = 0.000223239 Function value and RMS = -10089.7042356683 0.0000495602 after 5525 LBFGS steps Proposed step size: 0.0001140920 New energy: -10089.7042356273 LBFGS step = 0.000114092 Function value and RMS = -10089.7042356273 0.0000765245 after 5526 LBFGS steps Proposed step size: 0.0001170197 New energy: -10089.7042356702 LBFGS step = 0.000117020 Function value and RMS = -10089.7042356702 0.0000637756 after 5527 LBFGS steps Proposed step size: 0.0002832902 New energy: -10089.7042357456 LBFGS step = 0.000283290 Function value and RMS = -10089.7042357456 0.0001476051 after 5528 LBFGS steps Proposed step size: 0.0000507673 New energy: -10089.7042357791 LBFGS step = 0.000050767 Function value and RMS = -10089.7042357791 0.0000522285 after 5529 LBFGS steps Proposed step size: 0.0000435036 New energy: -10089.7042357745 LBFGS step = 0.000043504 Function value and RMS = -10089.7042357745 0.0000459477 after 5530 LBFGS steps Proposed step size: 0.0000788423 New energy: -10089.7042358089 LBFGS step = 0.000078842 Function value and RMS = -10089.7042358089 0.0000793781 after 5531 LBFGS steps Proposed step size: 0.0002436436 New energy: -10089.7042357912 LBFGS step = 0.000243644 Function value and RMS = -10089.7042357912 0.0001631484 after 5532 LBFGS steps Proposed step size: 0.0000077933 New energy: -10089.7042357726 LBFGS step = 0.000007793 Function value and RMS = -10089.7042357726 0.0000483484 after 5533 LBFGS steps Proposed step size: 0.0000698651 New energy: -10089.7042358490 LBFGS step = 0.000069865 Function value and RMS = -10089.7042358490 0.0000407110 after 5534 LBFGS steps Proposed step size: 0.0001739883 New energy: -10089.7042357922 LBFGS step = 0.000173988 Function value and RMS = -10089.7042357922 0.0000556103 after 5535 LBFGS steps Proposed step size: 0.0001678086 New energy: -10089.7042358359 LBFGS step = 0.000167809 Function value and RMS = -10089.7042358359 0.0000837875 after 5536 LBFGS steps Proposed step size: 0.0002436801 New energy: -10089.7042358648 LBFGS step = 0.000243680 Function value and RMS = -10089.7042358648 0.0000821094 after 5537 LBFGS steps Proposed step size: 0.0000211512 New energy: -10089.7042358778 LBFGS step = 0.000021151 Function value and RMS = -10089.7042358778 0.0000459460 after 5538 LBFGS steps Proposed step size: 0.0000298816 New energy: -10089.7042358760 LBFGS step = 0.000029882 Function value and RMS = -10089.7042358760 0.0000556754 after 5539 LBFGS steps Proposed step size: 0.0000689799 New energy: -10089.7042358862 LBFGS step = 0.000068980 Function value and RMS = -10089.7042358862 0.0000687589 after 5540 LBFGS steps Proposed step size: 0.0002258815 New energy: -10089.7042358825 LBFGS step = 0.000225881 Function value and RMS = -10089.7042358825 0.0000782989 after 5541 LBFGS steps Proposed step size: 0.0001574748 New energy: -10089.7042359663 LBFGS step = 0.000157475 Function value and RMS = -10089.7042359663 0.0000657402 after 5542 LBFGS steps Proposed step size: 0.0001307412 New energy: -10089.7042360026 LBFGS step = 0.000130741 Function value and RMS = -10089.7042360026 0.0000585662 after 5543 LBFGS steps Proposed step size: 0.0001183593 New energy: -10089.7042358937 LBFGS step = 0.000118359 Function value and RMS = -10089.7042358937 0.0000622462 after 5544 LBFGS steps Proposed step size: 0.0001618190 New energy: -10089.7042359617 LBFGS step = 0.000161819 Function value and RMS = -10089.7042359617 0.0001187278 after 5545 LBFGS steps Proposed step size: 0.0000484170 New energy: -10089.7042359319 LBFGS step = 0.000048417 Function value and RMS = -10089.7042359319 0.0000580581 after 5546 LBFGS steps Proposed step size: 0.0000161451 New energy: -10089.7042359710 LBFGS step = 0.000016145 Function value and RMS = -10089.7042359710 0.0000491468 after 5547 LBFGS steps Proposed step size: 0.0000521096 New energy: -10089.7042359821 LBFGS step = 0.000052110 Function value and RMS = -10089.7042359821 0.0000614509 after 5548 LBFGS steps Proposed step size: 0.0001827778 New energy: -10089.7042359915 LBFGS step = 0.000182778 Function value and RMS = -10089.7042359915 0.0001224329 after 5549 LBFGS steps Proposed step size: 0.0000875909 New energy: -10089.7042360166 LBFGS step = 0.000087591 Function value and RMS = -10089.7042360166 0.0000576348 after 5550 LBFGS steps Proposed step size: 0.0001228051 New energy: -10089.7042360241 LBFGS step = 0.000122805 Function value and RMS = -10089.7042360241 0.0000513955 after 5551 LBFGS steps Proposed step size: 0.0001129809 New energy: -10089.7042360604 LBFGS step = 0.000112981 Function value and RMS = -10089.7042360604 0.0000581343 after 5552 LBFGS steps Proposed step size: 0.0001990718 New energy: -10089.7042360129 LBFGS step = 0.000199072 Function value and RMS = -10089.7042360129 0.0001124474 after 5553 LBFGS steps Proposed step size: 0.0001504448 New energy: -10089.7042360958 LBFGS step = 0.000150445 Function value and RMS = -10089.7042360958 0.0000570315 after 5554 LBFGS steps Proposed step size: 0.0000145475 New energy: -10089.7042360874 LBFGS step = 0.000014547 Function value and RMS = -10089.7042360874 0.0000466545 after 5555 LBFGS steps Proposed step size: 0.0000539507 New energy: -10089.7042360222 LBFGS step = 0.000053951 Function value and RMS = -10089.7042360222 0.0000754123 after 5556 LBFGS steps Proposed step size: 0.0001241506 New energy: -10089.7042360371 LBFGS step = 0.000124151 Function value and RMS = -10089.7042360371 0.0001010079 after 5557 LBFGS steps Proposed step size: 0.0000664202 New energy: -10089.7042361787 LBFGS step = 0.000066420 Function value and RMS = -10089.7042361787 0.0000617346 after 5558 LBFGS steps Proposed step size: 0.0002153996 New energy: -10089.7042361377 LBFGS step = 0.000215400 Function value and RMS = -10089.7042361377 0.0000530492 after 5559 LBFGS steps Proposed step size: 0.0001070561 New energy: -10089.7042361535 LBFGS step = 0.000107056 Function value and RMS = -10089.7042361535 0.0000593515 after 5560 LBFGS steps Proposed step size: 0.0003474576 New energy: -10089.7042361656 LBFGS step = 0.000347458 Function value and RMS = -10089.7042361656 0.0001353876 after 5561 LBFGS steps Proposed step size: 0.0000144455 New energy: -10089.7042361610 LBFGS step = 0.000014445 Function value and RMS = -10089.7042361610 0.0000550970 after 5562 LBFGS steps Proposed step size: 0.0000429594 New energy: -10089.7042361563 LBFGS step = 0.000042959 Function value and RMS = -10089.7042361563 0.0000516201 after 5563 LBFGS steps Proposed step size: 0.0000182649 New energy: -10089.7042361842 LBFGS step = 0.000018265 Function value and RMS = -10089.7042361842 0.0000661487 after 5564 LBFGS steps Proposed step size: 0.0002193927 New energy: -10089.7042362047 LBFGS step = 0.000219393 Function value and RMS = -10089.7042362047 0.0001705684 after 5565 LBFGS steps Proposed step size: 0.0000467769 New energy: -10089.7042361740 LBFGS step = 0.000046777 Function value and RMS = -10089.7042361740 0.0000644026 after 5566 LBFGS steps Proposed step size: 0.0001280649 New energy: -10089.7042361936 LBFGS step = 0.000128065 Function value and RMS = -10089.7042361936 0.0000465226 after 5567 LBFGS steps Proposed step size: 0.0001683958 New energy: -10089.7042362094 LBFGS step = 0.000168396 Function value and RMS = -10089.7042362094 0.0000586438 after 5568 LBFGS steps Proposed step size: 0.0002076688 New energy: -10089.7042362476 LBFGS step = 0.000207669 Function value and RMS = -10089.7042362476 0.0000696653 after 5569 LBFGS steps Proposed step size: 0.0004226991 New energy: -10089.7042362308 LBFGS step = 0.000422699 Function value and RMS = -10089.7042362308 0.0002571142 after 5570 LBFGS steps Proposed step size: 0.0001313313 New energy: -10089.7042362615 LBFGS step = 0.000131331 Function value and RMS = -10089.7042362615 0.0000531948 after 5571 LBFGS steps Proposed step size: 0.0000496169 New energy: -10089.7042362969 LBFGS step = 0.000049617 Function value and RMS = -10089.7042362969 0.0000424848 after 5572 LBFGS steps Proposed step size: 0.0000162762 New energy: -10089.7042362336 LBFGS step = 0.000016276 Function value and RMS = -10089.7042362336 0.0000568029 after 5573 LBFGS steps Proposed step size: 0.0001102055 New energy: -10089.7042363575 LBFGS step = 0.000110205 Function value and RMS = -10089.7042363575 0.0000862382 after 5574 LBFGS steps Proposed step size: 0.0002615572 New energy: -10089.7042363351 LBFGS step = 0.000261557 Function value and RMS = -10089.7042363351 0.0000820536 after 5575 LBFGS steps Proposed step size: 0.0001360741 New energy: -10089.7042363016 LBFGS step = 0.000136074 Function value and RMS = -10089.7042363016 0.0000529365 after 5576 LBFGS steps Proposed step size: 0.0001816111 New energy: -10089.7042363053 LBFGS step = 0.000181611 Function value and RMS = -10089.7042363053 0.0000632592 after 5577 LBFGS steps Proposed step size: 0.0001249432 New energy: -10089.7042364059 LBFGS step = 0.000124943 Function value and RMS = -10089.7042364059 0.0000776842 after 5578 LBFGS steps Proposed step size: 0.0002135211 New energy: -10089.7042363472 LBFGS step = 0.000213521 Function value and RMS = -10089.7042363472 0.0000778396 after 5579 LBFGS steps Proposed step size: 0.0001394188 New energy: -10089.7042364683 LBFGS step = 0.000139419 Function value and RMS = -10089.7042364683 0.0001248564 after 5580 LBFGS steps Proposed step size: 0.0000106022 New energy: -10089.7042364264 LBFGS step = 0.000010602 Function value and RMS = -10089.7042364264 0.0000635129 after 5581 LBFGS steps Proposed step size: 0.0000254058 New energy: -10089.7042364338 LBFGS step = 0.000025406 Function value and RMS = -10089.7042364338 0.0000598870 after 5582 LBFGS steps Proposed step size: 0.0001269514 New energy: -10089.7042363975 LBFGS step = 0.000126951 Function value and RMS = -10089.7042363975 0.0000704546 after 5583 LBFGS steps Proposed step size: 0.0003198817 New energy: -10089.7042364180 LBFGS step = 0.000319882 Function value and RMS = -10089.7042364180 0.0001443090 after 5584 LBFGS steps Proposed step size: 0.0002193498 New energy: -10089.7042365372 LBFGS step = 0.000219350 Function value and RMS = -10089.7042365372 0.0000635866 after 5585 LBFGS steps Proposed step size: 0.0000972160 New energy: -10089.7042364888 LBFGS step = 0.000097216 Function value and RMS = -10089.7042364888 0.0000512270 after 5586 LBFGS steps Proposed step size: 0.0001570173 New energy: -10089.7042364860 LBFGS step = 0.000157017 Function value and RMS = -10089.7042364860 0.0000717367 after 5587 LBFGS steps Proposed step size: 0.0001898147 New energy: -10089.7042365912 LBFGS step = 0.000189815 Function value and RMS = -10089.7042365912 0.0001206122 after 5588 LBFGS steps Proposed step size: 0.0000627463 New energy: -10089.7042365354 LBFGS step = 0.000062746 Function value and RMS = -10089.7042365354 0.0000701714 after 5589 LBFGS steps Proposed step size: 0.0001122785 New energy: -10089.7042365223 LBFGS step = 0.000112279 Function value and RMS = -10089.7042365223 0.0000554437 after 5590 LBFGS steps Proposed step size: 0.0001052372 New energy: -10089.7042366210 LBFGS step = 0.000105237 Function value and RMS = -10089.7042366210 0.0000647036 after 5591 LBFGS steps Proposed step size: 0.0003758996 New energy: -10089.7042365856 LBFGS step = 0.000375900 Function value and RMS = -10089.7042365856 0.0001503416 after 5592 LBFGS steps Proposed step size: 0.0001296313 New energy: -10089.7042365428 LBFGS step = 0.000129631 Function value and RMS = -10089.7042365428 0.0000647902 after 5593 LBFGS steps Proposed step size: 0.0000704478 New energy: -10089.7042366201 LBFGS step = 0.000070448 Function value and RMS = -10089.7042366201 0.0000585577 after 5594 LBFGS steps Proposed step size: 0.0001601564 New energy: -10089.7042366145 LBFGS step = 0.000160156 Function value and RMS = -10089.7042366145 0.0000718699 after 5595 LBFGS steps Proposed step size: 0.0002598560 New energy: -10089.7042365978 LBFGS step = 0.000259856 Function value and RMS = -10089.7042365978 0.0001425245 after 5596 LBFGS steps Proposed step size: 0.0001559520 New energy: -10089.7042366583 LBFGS step = 0.000155952 Function value and RMS = -10089.7042366583 0.0000753350 after 5597 LBFGS steps Proposed step size: 0.0001575751 New energy: -10089.7042366564 LBFGS step = 0.000157575 Function value and RMS = -10089.7042366564 0.0000579227 after 5598 LBFGS steps Proposed step size: 0.0001405670 New energy: -10089.7042367226 LBFGS step = 0.000140567 Function value and RMS = -10089.7042367226 0.0000719168 after 5599 LBFGS steps Proposed step size: 0.0002858564 New energy: -10089.7042366685 LBFGS step = 0.000285856 Function value and RMS = -10089.7042366685 0.0001396955 after 5600 LBFGS steps Proposed step size: 0.0001144671 New energy: -10089.7042367756 LBFGS step = 0.000114467 Function value and RMS = -10089.7042367756 0.0000695747 after 5601 LBFGS steps Proposed step size: 0.0000900272 New energy: -10089.7042367635 LBFGS step = 0.000090027 Function value and RMS = -10089.7042367635 0.0000594498 after 5602 LBFGS steps Proposed step size: 0.0001295529 New energy: -10089.7042367738 LBFGS step = 0.000129553 Function value and RMS = -10089.7042367738 0.0000736211 after 5603 LBFGS steps Proposed step size: 0.0002668447 New energy: -10089.7042367831 LBFGS step = 0.000266845 Function value and RMS = -10089.7042367831 0.0001431978 after 5604 LBFGS steps Proposed step size: 0.0001351803 New energy: -10089.7042367924 LBFGS step = 0.000135180 Function value and RMS = -10089.7042367924 0.0000728485 after 5605 LBFGS steps Proposed step size: 0.0001367377 New energy: -10089.7042368054 LBFGS step = 0.000136738 Function value and RMS = -10089.7042368054 0.0000598793 after 5606 LBFGS steps Proposed step size: 0.0001461237 New energy: -10089.7042368473 LBFGS step = 0.000146124 Function value and RMS = -10089.7042368473 0.0000712066 after 5607 LBFGS steps Proposed step size: 0.0002891641 New energy: -10089.7042368473 LBFGS step = 0.000289164 Function value and RMS = -10089.7042368473 0.0001565274 after 5608 LBFGS steps Proposed step size: 0.0001043119 New energy: -10089.7042368958 LBFGS step = 0.000104312 Function value and RMS = -10089.7042368958 0.0000703691 after 5609 LBFGS steps Proposed step size: 0.0000847193 New energy: -10089.7042368660 LBFGS step = 0.000084719 Function value and RMS = -10089.7042368660 0.0000584390 after 5610 LBFGS steps Proposed step size: 0.0001296287 New energy: -10089.7042369023 LBFGS step = 0.000129629 Function value and RMS = -10089.7042369023 0.0000696327 after 5611 LBFGS steps Proposed step size: 0.0002510067 New energy: -10089.7042369461 LBFGS step = 0.000251007 Function value and RMS = -10089.7042369461 0.0001093323 after 5612 LBFGS steps Proposed step size: 0.0003659100 New energy: -10089.7042369833 LBFGS step = 0.000365910 Function value and RMS = -10089.7042369833 0.0000892946 after 5613 LBFGS steps Proposed step size: 0.0000598152 New energy: -10089.7042369973 LBFGS step = 0.000059815 Function value and RMS = -10089.7042369973 0.0000578697 after 5614 LBFGS steps Proposed step size: 0.0000940478 New energy: -10089.7042370057 LBFGS step = 0.000094048 Function value and RMS = -10089.7042370057 0.0000750337 after 5615 LBFGS steps Proposed step size: 0.0001507252 New energy: -10089.7042370252 LBFGS step = 0.000150725 Function value and RMS = -10089.7042370252 0.0001025384 after 5616 LBFGS steps Proposed step size: 0.0002042476 New energy: -10089.7042370960 LBFGS step = 0.000204248 Function value and RMS = -10089.7042370960 0.0000774272 after 5617 LBFGS steps Proposed step size: 0.0003536524 New energy: -10089.7042371556 LBFGS step = 0.000353652 Function value and RMS = -10089.7042371556 0.0001227619 after 5618 LBFGS steps Proposed step size: 0.0001924697 New energy: -10089.7042371538 LBFGS step = 0.000192470 Function value and RMS = -10089.7042371538 0.0000771049 after 5619 LBFGS steps Proposed step size: 0.0000050526 New energy: -10089.7042370457 LBFGS step = 0.000005053 Function value and RMS = -10089.7042370457 0.0000643696 after 5620 LBFGS steps Proposed step size: 0.0001454477 New energy: -10089.7042371156 LBFGS step = 0.000145448 Function value and RMS = -10089.7042371156 0.0001116903 after 5621 LBFGS steps Proposed step size: 0.0002048137 New energy: -10089.7042371929 LBFGS step = 0.000204814 Function value and RMS = -10089.7042371929 0.0001060886 after 5622 LBFGS steps Proposed step size: 0.0000490900 New energy: -10089.7042371444 LBFGS step = 0.000049090 Function value and RMS = -10089.7042371444 0.0000661129 after 5623 LBFGS steps Proposed step size: 0.0001959354 New energy: -10089.7042371323 LBFGS step = 0.000195935 Function value and RMS = -10089.7042371323 0.0000508220 after 5624 LBFGS steps Proposed step size: 0.0001818928 New energy: -10089.7042372078 LBFGS step = 0.000181893 Function value and RMS = -10089.7042372078 0.0000735932 after 5625 LBFGS steps Proposed step size: 0.0003403086 New energy: -10089.7042372189 LBFGS step = 0.000340309 Function value and RMS = -10089.7042372189 0.0001207505 after 5626 LBFGS steps Proposed step size: 0.0000631524 New energy: -10089.7042372283 LBFGS step = 0.000063152 Function value and RMS = -10089.7042372283 0.0000636889 after 5627 LBFGS steps Proposed step size: 0.0000268414 New energy: -10089.7042371966 LBFGS step = 0.000026841 Function value and RMS = -10089.7042371966 0.0000626675 after 5628 LBFGS steps Proposed step size: 0.0000918330 New energy: -10089.7042372758 LBFGS step = 0.000091833 Function value and RMS = -10089.7042372758 0.0000754837 after 5629 LBFGS steps Proposed step size: 0.0002805170 New energy: -10089.7042372162 LBFGS step = 0.000280517 Function value and RMS = -10089.7042372162 0.0001833241 after 5630 LBFGS steps Proposed step size: 0.0000555893 New energy: -10089.7042372413 LBFGS step = 0.000055589 Function value and RMS = -10089.7042372413 0.0000673483 after 5631 LBFGS steps Proposed step size: 0.0000963783 New energy: -10089.7042371845 LBFGS step = 0.000096378 Function value and RMS = -10089.7042371845 0.0000527607 after 5632 LBFGS steps Proposed step size: 0.0001680930 New energy: -10089.7042372543 LBFGS step = 0.000168093 Function value and RMS = -10089.7042372543 0.0000672728 after 5633 LBFGS steps Proposed step size: 0.0002090629 New energy: -10089.7042373335 LBFGS step = 0.000209063 Function value and RMS = -10089.7042373335 0.0000750840 after 5634 LBFGS steps Proposed step size: 0.0005207296 New energy: -10089.7042373521 LBFGS step = 0.000520730 Function value and RMS = -10089.7042373521 0.0002987654 after 5635 LBFGS steps Proposed step size: 0.0001294682 New energy: -10089.7042373735 LBFGS step = 0.000129468 Function value and RMS = -10089.7042373735 0.0000618978 after 5636 LBFGS steps Proposed step size: 0.0000176524 New energy: -10089.7042373260 LBFGS step = 0.000017652 Function value and RMS = -10089.7042373260 0.0000491901 after 5637 LBFGS steps Proposed step size: 0.0000979572 New energy: -10089.7042373810 LBFGS step = 0.000097957 Function value and RMS = -10089.7042373810 0.0000669331 after 5638 LBFGS steps Proposed step size: 0.0002033063 New energy: -10089.7042374294 LBFGS step = 0.000203306 Function value and RMS = -10089.7042374294 0.0000969640 after 5639 LBFGS steps Proposed step size: 0.0004304763 New energy: -10089.7042373838 LBFGS step = 0.000430476 Function value and RMS = -10089.7042373838 0.0000964610 after 5640 LBFGS steps Proposed step size: 0.0001423514 New energy: -10089.7042374387 LBFGS step = 0.000142351 Function value and RMS = -10089.7042374387 0.0000682628 after 5641 LBFGS steps Proposed step size: 0.0001468127 New energy: -10089.7042375430 LBFGS step = 0.000146813 Function value and RMS = -10089.7042375430 0.0000732677 after 5642 LBFGS steps Proposed step size: 0.0001427732 New energy: -10089.7042374518 LBFGS step = 0.000142773 Function value and RMS = -10089.7042374518 0.0000870961 after 5643 LBFGS steps Proposed step size: 0.0002958813 New energy: -10089.7042375235 LBFGS step = 0.000295881 Function value and RMS = -10089.7042375235 0.0001100736 after 5644 LBFGS steps Proposed step size: 0.0000900617 New energy: -10089.7042375151 LBFGS step = 0.000090062 Function value and RMS = -10089.7042375151 0.0000689516 after 5645 LBFGS steps Proposed step size: 0.0000540775 New energy: -10089.7042375961 LBFGS step = 0.000054077 Function value and RMS = -10089.7042375961 0.0000656734 after 5646 LBFGS steps Proposed step size: 0.0001567470 New energy: -10089.7042375989 LBFGS step = 0.000156747 Function value and RMS = -10089.7042375989 0.0000848595 after 5647 LBFGS steps Proposed step size: 0.0002871007 New energy: -10089.7042375552 LBFGS step = 0.000287101 Function value and RMS = -10089.7042375552 0.0001151104 after 5648 LBFGS steps Proposed step size: 0.0000961933 New energy: -10089.7042375756 LBFGS step = 0.000096193 Function value and RMS = -10089.7042375756 0.0000605579 after 5649 LBFGS steps Proposed step size: 0.0001577216 New energy: -10089.7042375673 LBFGS step = 0.000157722 Function value and RMS = -10089.7042375673 0.0000603371 after 5650 LBFGS steps Proposed step size: 0.0001302126 New energy: -10089.7042375850 LBFGS step = 0.000130213 Function value and RMS = -10089.7042375850 0.0000740278 after 5651 LBFGS steps Proposed step size: 0.0003651616 New energy: -10089.7042376688 LBFGS step = 0.000365162 Function value and RMS = -10089.7042376688 0.0001328795 after 5652 LBFGS steps Proposed step size: 0.0000833395 New energy: -10089.7042376176 LBFGS step = 0.000083339 Function value and RMS = -10089.7042376176 0.0000663574 after 5653 LBFGS steps Proposed step size: 0.0000104951 New energy: -10089.7042376697 LBFGS step = 0.000010495 Function value and RMS = -10089.7042376697 0.0000611389 after 5654 LBFGS steps Proposed step size: 0.0000894028 New energy: -10089.7042376744 LBFGS step = 0.000089403 Function value and RMS = -10089.7042376744 0.0000726999 after 5655 LBFGS steps Proposed step size: 0.0002571769 New energy: -10089.7042376623 LBFGS step = 0.000257177 Function value and RMS = -10089.7042376623 0.0001500287 after 5656 LBFGS steps Proposed step size: 0.0000907944 New energy: -10089.7042376967 LBFGS step = 0.000090794 Function value and RMS = -10089.7042376967 0.0000685503 after 5657 LBFGS steps Proposed step size: 0.0001423824 New energy: -10089.7042377498 LBFGS step = 0.000142382 Function value and RMS = -10089.7042377498 0.0000548174 after 5658 LBFGS steps Proposed step size: 0.0001529922 New energy: -10089.7042377256 LBFGS step = 0.000152992 Function value and RMS = -10089.7042377256 0.0000659281 after 5659 LBFGS steps Proposed step size: 0.0002404910 New energy: -10089.7042377209 LBFGS step = 0.000240491 Function value and RMS = -10089.7042377209 0.0000931370 after 5660 LBFGS steps Proposed step size: 0.0003668837 New energy: -10089.7042376976 LBFGS step = 0.000366884 Function value and RMS = -10089.7042376976 0.0001200061 after 5661 LBFGS steps Proposed step size: 0.0000607410 New energy: -10089.7042377722 LBFGS step = 0.000060741 Function value and RMS = -10089.7042377722 0.0000502909 after 5662 LBFGS steps Proposed step size: 0.0000360766 New energy: -10089.7042377666 LBFGS step = 0.000036077 Function value and RMS = -10089.7042377666 0.0000558845 after 5663 LBFGS steps Proposed step size: 0.0000620363 New energy: -10089.7042378206 LBFGS step = 0.000062036 Function value and RMS = -10089.7042378206 0.0000687314 after 5664 LBFGS steps Proposed step size: 0.0002365935 New energy: -10089.7042378178 LBFGS step = 0.000236594 Function value and RMS = -10089.7042378178 0.0001670745 after 5665 LBFGS steps Proposed step size: 0.0001456612 New energy: -10089.7042378522 LBFGS step = 0.000145661 Function value and RMS = -10089.7042378522 0.0000598994 after 5666 LBFGS steps Proposed step size: 0.0001217297 New energy: -10089.7042377908 LBFGS step = 0.000121730 Function value and RMS = -10089.7042377908 0.0000475478 after 5667 LBFGS steps Proposed step size: 0.0001769491 New energy: -10089.7042378727 LBFGS step = 0.000176949 Function value and RMS = -10089.7042378727 0.0000626359 after 5668 LBFGS steps Proposed step size: 0.0001868261 New energy: -10089.7042378932 LBFGS step = 0.000186826 Function value and RMS = -10089.7042378932 0.0000741669 after 5669 LBFGS steps Proposed step size: 0.0003890872 New energy: -10089.7042378727 LBFGS step = 0.000389087 Function value and RMS = -10089.7042378727 0.0002162291 after 5670 LBFGS steps Proposed step size: 0.0001172429 New energy: -10089.7042379193 LBFGS step = 0.000117243 Function value and RMS = -10089.7042379193 0.0000547320 after 5671 LBFGS steps Proposed step size: 0.0000460346 New energy: -10089.7042379072 LBFGS step = 0.000046035 Function value and RMS = -10089.7042379072 0.0000461582 after 5672 LBFGS steps Proposed step size: 0.0000200109 New energy: -10089.7042379621 LBFGS step = 0.000020011 Function value and RMS = -10089.7042379621 0.0000640791 after 5673 LBFGS steps Proposed step size: 0.0001599769 New energy: -10089.7042379621 LBFGS step = 0.000159977 Function value and RMS = -10089.7042379621 0.0000863393 after 5674 LBFGS steps Proposed step size: 0.0004106890 New energy: -10089.7042379845 LBFGS step = 0.000410689 Function value and RMS = -10089.7042379845 0.0001429691 after 5675 LBFGS steps Proposed step size: 0.0000924037 New energy: -10089.7042380162 LBFGS step = 0.000092404 Function value and RMS = -10089.7042380162 0.0000539328 after 5676 LBFGS steps Proposed step size: 0.0001008231 New energy: -10089.7042380190 LBFGS step = 0.000100823 Function value and RMS = -10089.7042380190 0.0000548037 after 5677 LBFGS steps Proposed step size: 0.0001415889 New energy: -10089.7042379687 LBFGS step = 0.000141589 Function value and RMS = -10089.7042379687 0.0000675076 after 5678 LBFGS steps Proposed step size: 0.0002354172 New energy: -10089.7042380162 LBFGS step = 0.000235417 Function value and RMS = -10089.7042380162 0.0001439569 after 5679 LBFGS steps Proposed step size: 0.0001063003 New energy: -10089.7042380171 LBFGS step = 0.000106300 Function value and RMS = -10089.7042380171 0.0000602949 after 5680 LBFGS steps Proposed step size: 0.0000201560 New energy: -10089.7042380683 LBFGS step = 0.000020156 Function value and RMS = -10089.7042380683 0.0000493674 after 5681 LBFGS steps Proposed step size: 0.0000537800 New energy: -10089.7042381056 LBFGS step = 0.000053780 Function value and RMS = -10089.7042381056 0.0000634923 after 5682 LBFGS steps Proposed step size: 0.0001564454 New energy: -10089.7042380786 LBFGS step = 0.000156445 Function value and RMS = -10089.7042380786 0.0000930674 after 5683 LBFGS steps Proposed step size: 0.0002495410 New energy: -10089.7042381139 LBFGS step = 0.000249541 Function value and RMS = -10089.7042381139 0.0000752463 after 5684 LBFGS steps Proposed step size: 0.0001117710 New energy: -10089.7042380562 LBFGS step = 0.000111771 Function value and RMS = -10089.7042380562 0.0000496667 after 5685 LBFGS steps Proposed step size: 0.0001699462 New energy: -10089.7042381000 LBFGS step = 0.000169946 Function value and RMS = -10089.7042381000 0.0000692956 after 5686 LBFGS steps Proposed step size: 0.0001080222 New energy: -10089.7042381726 LBFGS step = 0.000108022 Function value and RMS = -10089.7042381726 0.0000921927 after 5687 LBFGS steps Proposed step size: 0.0000645115 New energy: -10089.7042381326 LBFGS step = 0.000064512 Function value and RMS = -10089.7042381326 0.0000690676 after 5688 LBFGS steps Proposed step size: 0.0001805128 New energy: -10089.7042381065 LBFGS step = 0.000180513 Function value and RMS = -10089.7042381065 0.0000756033 after 5689 LBFGS steps Proposed step size: 0.0001000551 New energy: -10089.7042381698 LBFGS step = 0.000100055 Function value and RMS = -10089.7042381698 0.0001022259 after 5690 LBFGS steps Proposed step size: 0.0000162426 New energy: -10089.7042381838 LBFGS step = 0.000016243 Function value and RMS = -10089.7042381838 0.0000656783 after 5691 LBFGS steps Proposed step size: 0.0001277278 New energy: -10089.7042382611 LBFGS step = 0.000127728 Function value and RMS = -10089.7042382611 0.0000548730 after 5692 LBFGS steps Proposed step size: 0.0001218076 New energy: -10089.7042382164 LBFGS step = 0.000121808 Function value and RMS = -10089.7042382164 0.0000630446 after 5693 LBFGS steps Proposed step size: 0.0002457706 New energy: -10089.7042382183 LBFGS step = 0.000245771 Function value and RMS = -10089.7042382183 0.0001229745 after 5694 LBFGS steps Proposed step size: 0.0003362194 New energy: -10089.7042382639 LBFGS step = 0.000336219 Function value and RMS = -10089.7042382639 0.0000851153 after 5695 LBFGS steps Proposed step size: 0.0000448903 New energy: -10089.7042381940 LBFGS step = 0.000044890 Function value and RMS = -10089.7042381940 0.0000480319 after 5696 LBFGS steps Proposed step size: 0.0000092136 New energy: -10089.7042382676 LBFGS step = 0.000009214 Function value and RMS = -10089.7042382676 0.0000550857 after 5697 LBFGS steps Proposed step size: 0.0000985198 New energy: -10089.7042382983 LBFGS step = 0.000098520 Function value and RMS = -10089.7042382983 0.0000808451 after 5698 LBFGS steps Proposed step size: 0.0002121939 New energy: -10089.7042383077 LBFGS step = 0.000212194 Function value and RMS = -10089.7042383077 0.0000765272 after 5699 LBFGS steps Proposed step size: 0.0002092764 New energy: -10089.7042382844 LBFGS step = 0.000209276 Function value and RMS = -10089.7042382844 0.0000640862 after 5700 LBFGS steps Proposed step size: 0.0002814231 New energy: -10089.7042383756 LBFGS step = 0.000281423 Function value and RMS = -10089.7042383756 0.0000742660 after 5701 LBFGS steps Proposed step size: 0.0001132259 New energy: -10089.7042383300 LBFGS step = 0.000113226 Function value and RMS = -10089.7042383300 0.0000769407 after 5702 LBFGS steps Proposed step size: 0.0000793189 New energy: -10089.7042384492 LBFGS step = 0.000079319 Function value and RMS = -10089.7042384492 0.0000682988 after 5703 LBFGS steps Proposed step size: 0.0001867868 New energy: -10089.7042382313 LBFGS step = 0.000186787 Function value and RMS = -10089.7042382313 0.0001247672 after 5704 LBFGS steps Proposed step size: 0.0000514116 New energy: -10089.7042383859 LBFGS step = 0.000051412 Function value and RMS = -10089.7042383859 0.0000650318 after 5705 LBFGS steps Proposed step size: 0.0000794737 New energy: -10089.7042384408 LBFGS step = 0.000079474 Function value and RMS = -10089.7042384408 0.0000627147 after 5706 LBFGS steps Proposed step size: 0.0001998156 New energy: -10089.7042383924 LBFGS step = 0.000199816 Function value and RMS = -10089.7042383924 0.0000726977 after 5707 LBFGS steps Proposed step size: 0.0003089885 New energy: -10089.7042384632 LBFGS step = 0.000308988 Function value and RMS = -10089.7042384632 0.0001685217 after 5708 LBFGS steps Proposed step size: 0.0000454413 New energy: -10089.7042384259 LBFGS step = 0.000045441 Function value and RMS = -10089.7042384259 0.0000654811 after 5709 LBFGS steps Proposed step size: 0.0000580007 New energy: -10089.7042384176 LBFGS step = 0.000058001 Function value and RMS = -10089.7042384176 0.0000465019 after 5710 LBFGS steps Proposed step size: 0.0001070721 New energy: -10089.7042384921 LBFGS step = 0.000107072 Function value and RMS = -10089.7042384921 0.0000626877 after 5711 LBFGS steps Proposed step size: 0.0001480969 New energy: -10089.7042384762 LBFGS step = 0.000148097 Function value and RMS = -10089.7042384762 0.0000706380 after 5712 LBFGS steps Proposed step size: 0.0003886238 New energy: -10089.7042385498 LBFGS step = 0.000388624 Function value and RMS = -10089.7042385498 0.0002430701 after 5713 LBFGS steps Proposed step size: 0.0000861449 New energy: -10089.7042384613 LBFGS step = 0.000086145 Function value and RMS = -10089.7042384613 0.0000524420 after 5714 LBFGS steps Proposed step size: 0.0000033066 New energy: -10089.7042384651 LBFGS step = 0.000003307 Function value and RMS = -10089.7042384651 0.0000427341 after 5715 LBFGS steps Proposed step size: 0.0000907359 New energy: -10089.7042385330 LBFGS step = 0.000090736 Function value and RMS = -10089.7042385330 0.0000565497 after 5716 LBFGS steps Proposed step size: 0.0001519685 New energy: -10089.7042385088 LBFGS step = 0.000151969 Function value and RMS = -10089.7042385088 0.0000686548 after 5717 LBFGS steps Proposed step size: 0.0004354773 New energy: -10089.7042385964 LBFGS step = 0.000435477 Function value and RMS = -10089.7042385964 0.0001988960 after 5718 LBFGS steps Proposed step size: 0.0000613910 New energy: -10089.7042386262 LBFGS step = 0.000061391 Function value and RMS = -10089.7042386262 0.0000470880 after 5719 LBFGS steps Proposed step size: 0.0000047647 New energy: -10089.7042385982 LBFGS step = 0.000004765 Function value and RMS = -10089.7042385982 0.0000432827 after 5720 LBFGS steps Proposed step size: 0.0000842003 New energy: -10089.7042386448 LBFGS step = 0.000084200 Function value and RMS = -10089.7042386448 0.0000548515 after 5721 LBFGS steps Proposed step size: 0.0001713193 New energy: -10089.7042386113 LBFGS step = 0.000171319 Function value and RMS = -10089.7042386113 0.0001044960 after 5722 LBFGS steps Proposed step size: 0.0001977333 New energy: -10089.7042386085 LBFGS step = 0.000197733 Function value and RMS = -10089.7042386085 0.0000579657 after 5723 LBFGS steps Proposed step size: 0.0000816349 New energy: -10089.7042386448 LBFGS step = 0.000081635 Function value and RMS = -10089.7042386448 0.0000445904 after 5724 LBFGS steps Proposed step size: 0.0001416874 New energy: -10089.7042386550 LBFGS step = 0.000141687 Function value and RMS = -10089.7042386550 0.0000774782 after 5725 LBFGS steps Proposed step size: 0.0000953885 New energy: -10089.7042386392 LBFGS step = 0.000095388 Function value and RMS = -10089.7042386392 0.0000737768 after 5726 LBFGS steps Proposed step size: 0.0000541249 New energy: -10089.7042386523 LBFGS step = 0.000054125 Function value and RMS = -10089.7042386523 0.0000607801 after 5727 LBFGS steps Proposed step size: 0.0001990823 New energy: -10089.7042386793 LBFGS step = 0.000199082 Function value and RMS = -10089.7042386793 0.0000932617 after 5728 LBFGS steps Proposed step size: 0.0001313717 New energy: -10089.7042386774 LBFGS step = 0.000131372 Function value and RMS = -10089.7042386774 0.0000964108 after 5729 LBFGS steps Proposed step size: 0.0000059882 New energy: -10089.7042387277 LBFGS step = 0.000005988 Function value and RMS = -10089.7042387277 0.0000595430 after 5730 LBFGS steps Proposed step size: 0.0001008041 New energy: -10089.7042387202 LBFGS step = 0.000100804 Function value and RMS = -10089.7042387202 0.0000473043 after 5731 LBFGS steps Proposed step size: 0.0000958431 New energy: -10089.7042387733 LBFGS step = 0.000095843 Function value and RMS = -10089.7042387733 0.0000542486 after 5732 LBFGS steps Proposed step size: 0.0002533230 New energy: -10089.7042387398 LBFGS step = 0.000253323 Function value and RMS = -10089.7042387398 0.0001267211 after 5733 LBFGS steps Proposed step size: 0.0002070126 New energy: -10089.7042387463 LBFGS step = 0.000207013 Function value and RMS = -10089.7042387463 0.0000556854 after 5734 LBFGS steps Proposed step size: 0.0000120481 New energy: -10089.7042387584 LBFGS step = 0.000012048 Function value and RMS = -10089.7042387584 0.0000407176 after 5735 LBFGS steps Proposed step size: 0.0000363045 New energy: -10089.7042387370 LBFGS step = 0.000036305 Function value and RMS = -10089.7042387370 0.0000543379 after 5736 LBFGS steps Proposed step size: 0.0001226314 New energy: -10089.7042388022 LBFGS step = 0.000122631 Function value and RMS = -10089.7042388022 0.0001064198 after 5737 LBFGS steps Proposed step size: 0.0000540525 New energy: -10089.7042388273 LBFGS step = 0.000054052 Function value and RMS = -10089.7042388273 0.0000588370 after 5738 LBFGS steps Proposed step size: 0.0001441640 New energy: -10089.7042387873 LBFGS step = 0.000144164 Function value and RMS = -10089.7042387873 0.0000456131 after 5739 LBFGS steps Proposed step size: 0.0000978241 New energy: -10089.7042388059 LBFGS step = 0.000097824 Function value and RMS = -10089.7042388059 0.0000511228 after 5740 LBFGS steps Proposed step size: 0.0002156850 New energy: -10089.7042387966 LBFGS step = 0.000215685 Function value and RMS = -10089.7042387966 0.0001311547 after 5741 LBFGS steps Proposed step size: 0.0000656684 New energy: -10089.7042388022 LBFGS step = 0.000065668 Function value and RMS = -10089.7042388022 0.0000460237 after 5742 LBFGS steps Proposed step size: 0.0000170232 New energy: -10089.7042388543 LBFGS step = 0.000017023 Function value and RMS = -10089.7042388543 0.0000385329 after 5743 LBFGS steps Proposed step size: 0.0000198903 New energy: -10089.7042388134 LBFGS step = 0.000019890 Function value and RMS = -10089.7042388134 0.0000475261 after 5744 LBFGS steps Proposed step size: 0.0001056630 New energy: -10089.7042389195 LBFGS step = 0.000105663 Function value and RMS = -10089.7042389195 0.0001016966 after 5745 LBFGS steps Proposed step size: 0.0000841770 New energy: -10089.7042388897 LBFGS step = 0.000084177 Function value and RMS = -10089.7042388897 0.0000523859 after 5746 LBFGS steps Proposed step size: 0.0001125560 New energy: -10089.7042389316 LBFGS step = 0.000112556 Function value and RMS = -10089.7042389316 0.0000391074 after 5747 LBFGS steps Proposed step size: 0.0001087689 New energy: -10089.7042389149 LBFGS step = 0.000108769 Function value and RMS = -10089.7042389149 0.0000487226 after 5748 LBFGS steps Proposed step size: 0.0001623658 New energy: -10089.7042389587 LBFGS step = 0.000162366 Function value and RMS = -10089.7042389587 0.0000922051 after 5749 LBFGS steps Proposed step size: 0.0000821179 New energy: -10089.7042389484 LBFGS step = 0.000082118 Function value and RMS = -10089.7042389484 0.0000545739 after 5750 LBFGS steps Proposed step size: 0.0000331236 New energy: -10089.7042388711 LBFGS step = 0.000033124 Function value and RMS = -10089.7042388711 0.0000461420 after 5751 LBFGS steps Proposed step size: 0.0000451909 New energy: -10089.7042389624 LBFGS step = 0.000045191 Function value and RMS = -10089.7042389624 0.0000650825 after 5752 LBFGS steps Proposed step size: 0.0001055333 New energy: -10089.7042390201 LBFGS step = 0.000105533 Function value and RMS = -10089.7042390201 0.0000723713 after 5753 LBFGS steps Proposed step size: 0.0000930652 New energy: -10089.7042389298 LBFGS step = 0.000093065 Function value and RMS = -10089.7042389298 0.0000537843 after 5754 LBFGS steps Proposed step size: 0.0001854119 New energy: -10089.7042389400 LBFGS step = 0.000185412 Function value and RMS = -10089.7042389400 0.0000661123 after 5755 LBFGS steps Proposed step size: 0.0000975620 New energy: -10089.7042389791 LBFGS step = 0.000097562 Function value and RMS = -10089.7042389791 0.0000622077 after 5756 LBFGS steps Proposed step size: 0.0000416440 New energy: -10089.7042390071 LBFGS step = 0.000041644 Function value and RMS = -10089.7042390071 0.0000542625 after 5757 LBFGS steps Proposed step size: 0.0001512389 New energy: -10089.7042389996 LBFGS step = 0.000151239 Function value and RMS = -10089.7042389996 0.0000930329 after 5758 LBFGS steps Proposed step size: 0.0000780935 New energy: -10089.7042389680 LBFGS step = 0.000078094 Function value and RMS = -10089.7042389680 0.0000723478 after 5759 LBFGS steps Proposed step size: 0.0000032407 New energy: -10089.7042389745 LBFGS step = 0.000003241 Function value and RMS = -10089.7042389745 0.0000499554 after 5760 LBFGS steps Proposed step size: 0.0000695254 New energy: -10089.7042390574 LBFGS step = 0.000069525 Function value and RMS = -10089.7042390574 0.0000432217 after 5761 LBFGS steps Proposed step size: 0.0001075351 New energy: -10089.7042390052 LBFGS step = 0.000107535 Function value and RMS = -10089.7042390052 0.0000620701 after 5762 LBFGS steps Proposed step size: 0.0001780721 New energy: -10089.7042390481 LBFGS step = 0.000178072 Function value and RMS = -10089.7042390481 0.0000552390 after 5763 LBFGS steps Proposed step size: 0.0001210736 New energy: -10089.7042391011 LBFGS step = 0.000121074 Function value and RMS = -10089.7042391011 0.0000604307 after 5764 LBFGS steps Proposed step size: 0.0001097574 New energy: -10089.7042390089 LBFGS step = 0.000109757 Function value and RMS = -10089.7042390089 0.0000512884 after 5765 LBFGS steps Proposed step size: 0.0000552804 New energy: -10089.7042390322 LBFGS step = 0.000055280 Function value and RMS = -10089.7042390322 0.0000562490 after 5766 LBFGS steps Proposed step size: 0.0000732761 New energy: -10089.7042390844 LBFGS step = 0.000073276 Function value and RMS = -10089.7042390844 0.0000779496 after 5767 LBFGS steps Proposed step size: 0.0000573632 New energy: -10089.7042390611 LBFGS step = 0.000057363 Function value and RMS = -10089.7042390611 0.0000456845 after 5768 LBFGS steps Proposed step size: 0.0000859494 New energy: -10089.7042390797 LBFGS step = 0.000085949 Function value and RMS = -10089.7042390797 0.0000521280 after 5769 LBFGS steps Proposed step size: 0.0001266681 New energy: -10089.7042391244 LBFGS step = 0.000126668 Function value and RMS = -10089.7042391244 0.0000667652 after 5770 LBFGS steps Proposed step size: 0.0002537490 New energy: -10089.7042391207 LBFGS step = 0.000253749 Function value and RMS = -10089.7042391207 0.0001019796 after 5771 LBFGS steps Proposed step size: 0.0000162409 New energy: -10089.7042390723 LBFGS step = 0.000016241 Function value and RMS = -10089.7042390723 0.0000461911 after 5772 LBFGS steps Proposed step size: 0.0000249961 New energy: -10089.7042392008 LBFGS step = 0.000024996 Function value and RMS = -10089.7042392008 0.0000486502 after 5773 LBFGS steps Proposed step size: 0.0000577275 New energy: -10089.7042391356 LBFGS step = 0.000057727 Function value and RMS = -10089.7042391356 0.0000545337 after 5774 LBFGS steps Proposed step size: 0.0001698202 New energy: -10089.7042391719 LBFGS step = 0.000169820 Function value and RMS = -10089.7042391719 0.0001367025 after 5775 LBFGS steps Proposed step size: 0.0000874172 New energy: -10089.7042392278 LBFGS step = 0.000087417 Function value and RMS = -10089.7042392278 0.0000486976 after 5776 LBFGS steps Proposed step size: 0.0000487439 New energy: -10089.7042392148 LBFGS step = 0.000048744 Function value and RMS = -10089.7042392148 0.0000378534 after 5777 LBFGS steps Proposed step size: 0.0000842037 New energy: -10089.7042391729 LBFGS step = 0.000084204 Function value and RMS = -10089.7042391729 0.0000494939 after 5778 LBFGS steps Proposed step size: 0.0001129599 New energy: -10089.7042392129 LBFGS step = 0.000112960 Function value and RMS = -10089.7042392129 0.0000768224 after 5779 LBFGS steps Proposed step size: 0.0001625008 New energy: -10089.7042392064 LBFGS step = 0.000162501 Function value and RMS = -10089.7042392064 0.0000595851 after 5780 LBFGS steps Proposed step size: 0.0000439108 New energy: -10089.7042392604 LBFGS step = 0.000043911 Function value and RMS = -10089.7042392604 0.0000463762 after 5781 LBFGS steps Proposed step size: 0.0000650361 New energy: -10089.7042392856 LBFGS step = 0.000065036 Function value and RMS = -10089.7042392856 0.0000563286 after 5782 LBFGS steps Proposed step size: 0.0000674784 New energy: -10089.7042392911 LBFGS step = 0.000067478 Function value and RMS = -10089.7042392911 0.0000654301 after 5783 LBFGS steps Proposed step size: 0.0001198731 New energy: -10089.7042392576 LBFGS step = 0.000119873 Function value and RMS = -10089.7042392576 0.0000540647 after 5784 LBFGS steps Proposed step size: 0.0002123988 New energy: -10089.7042393424 LBFGS step = 0.000212399 Function value and RMS = -10089.7042393424 0.0000982217 after 5785 LBFGS steps Proposed step size: 0.0000390709 New energy: -10089.7042392679 LBFGS step = 0.000039071 Function value and RMS = -10089.7042392679 0.0000520856 after 5786 LBFGS steps Proposed step size: 0.0000273370 New energy: -10089.7042392092 LBFGS step = 0.000027337 Function value and RMS = -10089.7042392092 0.0000504567 after 5787 LBFGS steps Proposed step size: 0.0000919997 New energy: -10089.7042393452 LBFGS step = 0.000092000 Function value and RMS = -10089.7042393452 0.0000584705 after 5788 LBFGS steps Proposed step size: 0.0001632749 New energy: -10089.7042393154 LBFGS step = 0.000163275 Function value and RMS = -10089.7042393154 0.0001214366 after 5789 LBFGS steps Proposed step size: 0.0000902132 New energy: -10089.7042392874 LBFGS step = 0.000090213 Function value and RMS = -10089.7042392874 0.0000544112 after 5790 LBFGS steps Proposed step size: 0.0000801395 New energy: -10089.7042393116 LBFGS step = 0.000080139 Function value and RMS = -10089.7042393116 0.0000429034 after 5791 LBFGS steps Proposed step size: 0.0001000182 New energy: -10089.7042393340 LBFGS step = 0.000100018 Function value and RMS = -10089.7042393340 0.0000538309 after 5792 LBFGS steps Proposed step size: 0.0001533226 New energy: -10089.7042393833 LBFGS step = 0.000153323 Function value and RMS = -10089.7042393833 0.0000851082 after 5793 LBFGS steps Proposed step size: 0.0001578967 New energy: -10089.7042393871 LBFGS step = 0.000157897 Function value and RMS = -10089.7042393871 0.0000530049 after 5794 LBFGS steps Proposed step size: 0.0000530623 New energy: -10089.7042393703 LBFGS step = 0.000053062 Function value and RMS = -10089.7042393703 0.0000429138 after 5795 LBFGS steps Proposed step size: 0.0001057530 New energy: -10089.7042393861 LBFGS step = 0.000105753 Function value and RMS = -10089.7042393861 0.0000804896 after 5796 LBFGS steps Proposed step size: 0.0000859915 New energy: -10089.7042394048 LBFGS step = 0.000085992 Function value and RMS = -10089.7042394048 0.0000732330 after 5797 LBFGS steps Proposed step size: 0.0000584061 New energy: -10089.7042393833 LBFGS step = 0.000058406 Function value and RMS = -10089.7042393833 0.0000549454 after 5798 LBFGS steps Proposed step size: 0.0002054577 New energy: -10089.7042394327 LBFGS step = 0.000205458 Function value and RMS = -10089.7042394327 0.0000625394 after 5799 LBFGS steps Proposed step size: 0.0001028207 New energy: -10089.7042394103 LBFGS step = 0.000102821 Function value and RMS = -10089.7042394103 0.0000744659 after 5800 LBFGS steps Proposed step size: 0.0000762454 New energy: -10089.7042394876 LBFGS step = 0.000076245 Function value and RMS = -10089.7042394876 0.0000652297 after 5801 LBFGS steps Proposed step size: 0.0002774364 New energy: -10089.7042394392 LBFGS step = 0.000277436 Function value and RMS = -10089.7042394392 0.0001300906 after 5802 LBFGS steps Proposed step size: 0.0000457887 New energy: -10089.7042394998 LBFGS step = 0.000045789 Function value and RMS = -10089.7042394998 0.0000669964 after 5803 LBFGS steps Proposed step size: 0.0000215909 New energy: -10089.7042394411 LBFGS step = 0.000021591 Function value and RMS = -10089.7042394411 0.0000498358 after 5804 LBFGS steps Proposed step size: 0.0000705177 New energy: -10089.7042395407 LBFGS step = 0.000070518 Function value and RMS = -10089.7042395407 0.0000415916 after 5805 LBFGS steps Proposed step size: 0.0001589987 New energy: -10089.7042394932 LBFGS step = 0.000158999 Function value and RMS = -10089.7042394932 0.0000935992 after 5806 LBFGS steps Proposed step size: 0.0001016955 New energy: -10089.7042394383 LBFGS step = 0.000101696 Function value and RMS = -10089.7042394383 0.0000581441 after 5807 LBFGS steps Proposed step size: 0.0001605145 New energy: -10089.7042395584 LBFGS step = 0.000160514 Function value and RMS = -10089.7042395584 0.0000429131 after 5808 LBFGS steps Proposed step size: 0.0000997594 New energy: -10089.7042394485 LBFGS step = 0.000099759 Function value and RMS = -10089.7042394485 0.0000512981 after 5809 LBFGS steps Proposed step size: 0.0001604274 New energy: -10089.7042395109 LBFGS step = 0.000160427 Function value and RMS = -10089.7042395109 0.0000956943 after 5810 LBFGS steps Proposed step size: 0.0000450652 New energy: -10089.7042394513 LBFGS step = 0.000045065 Function value and RMS = -10089.7042394513 0.0000537948 after 5811 LBFGS steps Proposed step size: 0.0000082266 New energy: -10089.7042396022 LBFGS step = 0.000008227 Function value and RMS = -10089.7042396022 0.0000447971 after 5812 LBFGS steps Proposed step size: 0.0000443800 New energy: -10089.7042394839 LBFGS step = 0.000044380 Function value and RMS = -10089.7042394839 0.0000540492 after 5813 LBFGS steps Proposed step size: 0.0001428724 New energy: -10089.7042394960 LBFGS step = 0.000142872 Function value and RMS = -10089.7042394960 0.0000969927 after 5814 LBFGS steps Proposed step size: 0.0000844827 New energy: -10089.7042395687 LBFGS step = 0.000084483 Function value and RMS = -10089.7042395687 0.0000530626 after 5815 LBFGS steps Proposed step size: 0.0001216327 New energy: -10089.7042395864 LBFGS step = 0.000121633 Function value and RMS = -10089.7042395864 0.0000430463 after 5816 LBFGS steps Proposed step size: 0.0000825796 New energy: -10089.7042395370 LBFGS step = 0.000082580 Function value and RMS = -10089.7042395370 0.0000503852 after 5817 LBFGS steps Proposed step size: 0.0001769935 New energy: -10089.7042395966 LBFGS step = 0.000176993 Function value and RMS = -10089.7042395966 0.0001219758 after 5818 LBFGS steps Proposed step size: 0.0000144745 New energy: -10089.7042396134 LBFGS step = 0.000014474 Function value and RMS = -10089.7042396134 0.0000456057 after 5819 LBFGS steps Proposed step size: 0.0000095461 New energy: -10089.7042397149 LBFGS step = 0.000009546 Function value and RMS = -10089.7042397149 0.0000377259 after 5820 LBFGS steps Proposed step size: 0.0000315714 New energy: -10089.7042395566 LBFGS step = 0.000031571 Function value and RMS = -10089.7042395566 0.0000445536 after 5821 LBFGS steps Proposed step size: 0.0001053403 New energy: -10089.7042396264 LBFGS step = 0.000105340 Function value and RMS = -10089.7042396264 0.0000810990 after 5822 LBFGS steps Proposed step size: 0.0001293490 New energy: -10089.7042396730 LBFGS step = 0.000129349 Function value and RMS = -10089.7042396730 0.0000483396 after 5823 LBFGS steps Proposed step size: 0.0000929886 New energy: -10089.7042396264 LBFGS step = 0.000092989 Function value and RMS = -10089.7042396264 0.0000380642 after 5824 LBFGS steps Proposed step size: 0.0001424866 New energy: -10089.7042396320 LBFGS step = 0.000142487 Function value and RMS = -10089.7042396320 0.0000642167 after 5825 LBFGS steps Proposed step size: 0.0000726615 New energy: -10089.7042396618 LBFGS step = 0.000072662 Function value and RMS = -10089.7042396618 0.0000594408 after 5826 LBFGS steps Proposed step size: 0.0000226206 New energy: -10089.7042397000 LBFGS step = 0.000022621 Function value and RMS = -10089.7042397000 0.0000478834 after 5827 LBFGS steps Proposed step size: 0.0000888756 New energy: -10089.7042396404 LBFGS step = 0.000088876 Function value and RMS = -10089.7042396404 0.0000765854 after 5828 LBFGS steps Proposed step size: 0.0000746643 New energy: -10089.7042396776 LBFGS step = 0.000074664 Function value and RMS = -10089.7042396776 0.0000662731 after 5829 LBFGS steps Proposed step size: 0.0000171125 New energy: -10089.7042396478 LBFGS step = 0.000017113 Function value and RMS = -10089.7042396478 0.0000443526 after 5830 LBFGS steps Proposed step size: 0.0001198635 New energy: -10089.7042396665 LBFGS step = 0.000119863 Function value and RMS = -10089.7042396665 0.0000357771 after 5831 LBFGS steps Proposed step size: 0.0000737257 New energy: -10089.7042396963 LBFGS step = 0.000073726 Function value and RMS = -10089.7042396963 0.0000435055 after 5832 LBFGS steps Proposed step size: 0.0002012935 New energy: -10089.7042396888 LBFGS step = 0.000201294 Function value and RMS = -10089.7042396888 0.0000859138 after 5833 LBFGS steps Proposed step size: 0.0000360008 New energy: -10089.7042396991 LBFGS step = 0.000036001 Function value and RMS = -10089.7042396991 0.0000424127 after 5834 LBFGS steps Proposed step size: 0.0000148284 New energy: -10089.7042397102 LBFGS step = 0.000014828 Function value and RMS = -10089.7042397102 0.0000413109 after 5835 LBFGS steps Proposed step size: 0.0000241360 New energy: -10089.7042397661 LBFGS step = 0.000024136 Function value and RMS = -10089.7042397661 0.0000501640 after 5836 LBFGS steps Proposed step size: 0.0001348566 New energy: -10089.7042396897 LBFGS step = 0.000134857 Function value and RMS = -10089.7042396897 0.0001377392 after 5837 LBFGS steps Proposed step size: 0.0000083554 New energy: -10089.7042397279 LBFGS step = 0.000008355 Function value and RMS = -10089.7042397279 0.0000451354 after 5838 LBFGS steps Proposed step size: 0.0000513343 New energy: -10089.7042397456 LBFGS step = 0.000051334 Function value and RMS = -10089.7042397456 0.0000334545 after 5839 LBFGS steps Proposed step size: 0.0001036661 New energy: -10089.7042397568 LBFGS step = 0.000103666 Function value and RMS = -10089.7042397568 0.0000455354 after 5840 LBFGS steps Proposed step size: 0.0001149077 New energy: -10089.7042397615 LBFGS step = 0.000114908 Function value and RMS = -10089.7042397615 0.0000549610 after 5841 LBFGS steps Proposed step size: 0.0002747896 New energy: -10089.7042398406 LBFGS step = 0.000274790 Function value and RMS = -10089.7042398406 0.0001424892 after 5842 LBFGS steps Proposed step size: 0.0000532838 New energy: -10089.7042397754 LBFGS step = 0.000053284 Function value and RMS = -10089.7042397754 0.0000393133 after 5843 LBFGS steps Proposed step size: 0.0000267481 New energy: -10089.7042397624 LBFGS step = 0.000026748 Function value and RMS = -10089.7042397624 0.0000350843 after 5844 LBFGS steps Proposed step size: 0.0000294962 New energy: -10089.7042398183 LBFGS step = 0.000029496 Function value and RMS = -10089.7042398183 0.0000478388 after 5845 LBFGS steps Proposed step size: 0.0001046631 New energy: -10089.7042398620 LBFGS step = 0.000104663 Function value and RMS = -10089.7042398620 0.0000932274 after 5846 LBFGS steps Proposed step size: 0.0000981967 New energy: -10089.7042397708 LBFGS step = 0.000098197 Function value and RMS = -10089.7042397708 0.0000465578 after 5847 LBFGS steps Proposed step size: 0.0001207108 New energy: -10089.7042397857 LBFGS step = 0.000120711 Function value and RMS = -10089.7042397857 0.0000371496 after 5848 LBFGS steps Proposed step size: 0.0001075102 New energy: -10089.7042397792 LBFGS step = 0.000107510 Function value and RMS = -10089.7042397792 0.0000466477 after 5849 LBFGS steps Proposed step size: 0.0001577567 New energy: -10089.7042398704 LBFGS step = 0.000157757 Function value and RMS = -10089.7042398704 0.0000812851 after 5850 LBFGS steps Proposed step size: 0.0000663026 New energy: -10089.7042398574 LBFGS step = 0.000066303 Function value and RMS = -10089.7042398574 0.0000467967 after 5851 LBFGS steps Proposed step size: 0.0000081038 New energy: -10089.7042398546 LBFGS step = 0.000008104 Function value and RMS = -10089.7042398546 0.0000373574 after 5852 LBFGS steps Proposed step size: 0.0000246638 New energy: -10089.7042399114 LBFGS step = 0.000024664 Function value and RMS = -10089.7042399114 0.0000517598 after 5853 LBFGS steps Proposed step size: 0.0000703455 New energy: -10089.7042398686 LBFGS step = 0.000070346 Function value and RMS = -10089.7042398686 0.0000646812 after 5854 LBFGS steps Proposed step size: 0.0000739576 New energy: -10089.7042398956 LBFGS step = 0.000073958 Function value and RMS = -10089.7042398956 0.0000439533 after 5855 LBFGS steps Proposed step size: 0.0001683001 New energy: -10089.7042399095 LBFGS step = 0.000168300 Function value and RMS = -10089.7042399095 0.0000426371 after 5856 LBFGS steps Proposed step size: 0.0000908777 New energy: -10089.7042399263 LBFGS step = 0.000090878 Function value and RMS = -10089.7042399263 0.0000564704 after 5857 LBFGS steps Proposed step size: 0.0000789199 New energy: -10089.7042398928 LBFGS step = 0.000078920 Function value and RMS = -10089.7042398928 0.0000508350 after 5858 LBFGS steps Proposed step size: 0.0001850226 New energy: -10089.7042398900 LBFGS step = 0.000185023 Function value and RMS = -10089.7042398900 0.0001068096 after 5859 LBFGS steps Proposed step size: 0.0000118419 New energy: -10089.7042399030 LBFGS step = 0.000011842 Function value and RMS = -10089.7042399030 0.0000413235 after 5860 LBFGS steps Proposed step size: 0.0000215968 New energy: -10089.7042399393 LBFGS step = 0.000021597 Function value and RMS = -10089.7042399393 0.0000359626 after 5861 LBFGS steps Proposed step size: 0.0000431245 New energy: -10089.7042399226 LBFGS step = 0.000043124 Function value and RMS = -10089.7042399226 0.0000523309 after 5862 LBFGS steps Proposed step size: 0.0001619750 New energy: -10089.7042399151 LBFGS step = 0.000161975 Function value and RMS = -10089.7042399151 0.0001022096 after 5863 LBFGS steps Proposed step size: 0.0000358873 New energy: -10089.7042399440 LBFGS step = 0.000035887 Function value and RMS = -10089.7042399440 0.0000454803 after 5864 LBFGS steps Proposed step size: 0.0000994099 New energy: -10089.7042399282 LBFGS step = 0.000099410 Function value and RMS = -10089.7042399282 0.0000343850 after 5865 LBFGS steps Proposed step size: 0.0001052469 New energy: -10089.7042399459 LBFGS step = 0.000105247 Function value and RMS = -10089.7042399459 0.0000440039 after 5866 LBFGS steps Proposed step size: 0.0001299870 New energy: -10089.7042398872 LBFGS step = 0.000129987 Function value and RMS = -10089.7042398872 0.0000527214 after 5867 LBFGS steps Proposed step size: 0.0003185760 New energy: -10089.7042399794 LBFGS step = 0.000318576 Function value and RMS = -10089.7042399794 0.0001911990 after 5868 LBFGS steps Proposed step size: 0.0001320554 New energy: -10089.7042400502 LBFGS step = 0.000132055 Function value and RMS = -10089.7042400502 0.0000376382 after 5869 LBFGS steps Proposed step size: 0.0000221232 New energy: -10089.7042399384 LBFGS step = 0.000022123 Function value and RMS = -10089.7042399384 0.0000309880 after 5870 LBFGS steps Proposed step size: 0.0000341810 New energy: -10089.7042399840 LBFGS step = 0.000034181 Function value and RMS = -10089.7042399840 0.0000412859 after 5871 LBFGS steps Proposed step size: 0.0000876975 New energy: -10089.7042400651 LBFGS step = 0.000087698 Function value and RMS = -10089.7042400651 0.0000650797 after 5872 LBFGS steps Proposed step size: 0.0001870021 New energy: -10089.7042400278 LBFGS step = 0.000187002 Function value and RMS = -10089.7042400278 0.0000472396 after 5873 LBFGS steps Proposed step size: 0.0000851975 New energy: -10089.7042398779 LBFGS step = 0.000085198 Function value and RMS = -10089.7042398779 0.0000342691 after 5874 LBFGS steps Proposed step size: 0.0001170130 New energy: -10089.7042399757 LBFGS step = 0.000117013 Function value and RMS = -10089.7042399757 0.0000516830 after 5875 LBFGS steps Proposed step size: 0.0000506348 New energy: -10089.7042400055 LBFGS step = 0.000050635 Function value and RMS = -10089.7042400055 0.0000531403 after 5876 LBFGS steps Proposed step size: 0.0000316697 New energy: -10089.7042399682 LBFGS step = 0.000031670 Function value and RMS = -10089.7042399682 0.0000454584 after 5877 LBFGS steps Proposed step size: 0.0000671262 New energy: -10089.7042400530 LBFGS step = 0.000067126 Function value and RMS = -10089.7042400530 0.0000766318 after 5878 LBFGS steps Proposed step size: 0.0000585948 New energy: -10089.7042400064 LBFGS step = 0.000058595 Function value and RMS = -10089.7042400064 0.0000514011 after 5879 LBFGS steps Proposed step size: 0.0000277895 New energy: -10089.7042400548 LBFGS step = 0.000027790 Function value and RMS = -10089.7042400548 0.0000457671 after 5880 LBFGS steps Proposed step size: 0.0001494601 New energy: -10089.7042400865 LBFGS step = 0.000149460 Function value and RMS = -10089.7042400865 0.0000571137 after 5881 LBFGS steps Proposed step size: 0.0001418521 New energy: -10089.7042400967 LBFGS step = 0.000141852 Function value and RMS = -10089.7042400967 0.0001058464 after 5882 LBFGS steps Proposed step size: 0.0000111751 New energy: -10089.7042400176 LBFGS step = 0.000011175 Function value and RMS = -10089.7042400176 0.0000463078 after 5883 LBFGS steps Proposed step size: 0.0000240403 New energy: -10089.7042400548 LBFGS step = 0.000024040 Function value and RMS = -10089.7042400548 0.0000321756 after 5884 LBFGS steps Proposed step size: 0.0000638752 New energy: -10089.7042400138 LBFGS step = 0.000063875 Function value and RMS = -10089.7042400138 0.0000468302 after 5885 LBFGS steps Proposed step size: 0.0000950523 New energy: -10089.7042401107 LBFGS step = 0.000095052 Function value and RMS = -10089.7042401107 0.0000489884 after 5886 LBFGS steps Proposed step size: 0.0002612344 New energy: -10089.7042400660 LBFGS step = 0.000261234 Function value and RMS = -10089.7042400660 0.0001904294 after 5887 LBFGS steps Proposed step size: 0.0000118786 New energy: -10089.7042400567 LBFGS step = 0.000011879 Function value and RMS = -10089.7042400567 0.0000430588 after 5888 LBFGS steps Proposed step size: 0.0000140923 New energy: -10089.7042401414 LBFGS step = 0.000014092 Function value and RMS = -10089.7042401414 0.0000271468 after 5889 LBFGS steps Proposed step size: 0.0000826479 New energy: -10089.7042401098 LBFGS step = 0.000082648 Function value and RMS = -10089.7042401098 0.0000369947 after 5890 LBFGS steps Proposed step size: 0.0000968345 New energy: -10089.7042400986 LBFGS step = 0.000096834 Function value and RMS = -10089.7042400986 0.0000416698 after 5891 LBFGS steps Proposed step size: 0.0003629456 New energy: -10089.7042400856 LBFGS step = 0.000362946 Function value and RMS = -10089.7042400856 0.0002346001 after 5892 LBFGS steps Proposed step size: 0.0001165543 New energy: -10089.7042401275 LBFGS step = 0.000116554 Function value and RMS = -10089.7042401275 0.0000349808 after 5893 LBFGS steps Proposed step size: 0.0000036497 New energy: -10089.7042401265 LBFGS step = 0.000003650 Function value and RMS = -10089.7042401265 0.0000282405 after 5894 LBFGS steps Proposed step size: 0.0000553239 New energy: -10089.7042400856 LBFGS step = 0.000055324 Function value and RMS = -10089.7042400856 0.0000349853 after 5895 LBFGS steps Proposed step size: 0.0000918944 New energy: -10089.7042401331 LBFGS step = 0.000091894 Function value and RMS = -10089.7042401331 0.0000808190 after 5896 LBFGS steps Proposed step size: 0.0000869817 New energy: -10089.7042401340 LBFGS step = 0.000086982 Function value and RMS = -10089.7042401340 0.0000422660 after 5897 LBFGS steps Proposed step size: 0.0000827160 New energy: -10089.7042402150 LBFGS step = 0.000082716 Function value and RMS = -10089.7042402150 0.0000328036 after 5898 LBFGS steps Proposed step size: 0.0000828238 New energy: -10089.7042402104 LBFGS step = 0.000082824 Function value and RMS = -10089.7042402104 0.0000446906 after 5899 LBFGS steps Proposed step size: 0.0001358720 New energy: -10089.7042401545 LBFGS step = 0.000135872 Function value and RMS = -10089.7042401545 0.0000773455 after 5900 LBFGS steps Proposed step size: 0.0000230076 New energy: -10089.7042401712 LBFGS step = 0.000023008 Function value and RMS = -10089.7042401712 0.0000413481 after 5901 LBFGS steps Proposed step size: 0.0000246527 New energy: -10089.7042401349 LBFGS step = 0.000024653 Function value and RMS = -10089.7042401349 0.0000374573 after 5902 LBFGS steps Proposed step size: 0.0000433767 New energy: -10089.7042402271 LBFGS step = 0.000043377 Function value and RMS = -10089.7042402271 0.0000429064 after 5903 LBFGS steps Proposed step size: 0.0001366332 New energy: -10089.7042402597 LBFGS step = 0.000136633 Function value and RMS = -10089.7042402597 0.0001039680 after 5904 LBFGS steps Proposed step size: 0.0000531497 New energy: -10089.7042401982 LBFGS step = 0.000053150 Function value and RMS = -10089.7042401982 0.0000407454 after 5905 LBFGS steps Proposed step size: 0.0000424291 New energy: -10089.7042402141 LBFGS step = 0.000042429 Function value and RMS = -10089.7042402141 0.0000362044 after 5906 LBFGS steps Proposed step size: 0.0000785990 New energy: -10089.7042402001 LBFGS step = 0.000078599 Function value and RMS = -10089.7042402001 0.0000432740 after 5907 LBFGS steps Proposed step size: 0.0001263823 New energy: -10089.7042401228 LBFGS step = 0.000126382 Function value and RMS = -10089.7042401228 0.0000738143 after 5908 LBFGS steps Proposed step size: 0.0001477750 New energy: -10089.7042401964 LBFGS step = 0.000147775 Function value and RMS = -10089.7042401964 0.0000492283 after 5909 LBFGS steps Proposed step size: 0.0000529730 New energy: -10089.7042402700 LBFGS step = 0.000052973 Function value and RMS = -10089.7042402700 0.0000396138 after 5910 LBFGS steps Proposed step size: 0.0000903188 New energy: -10089.7042402830 LBFGS step = 0.000090319 Function value and RMS = -10089.7042402830 0.0000690703 after 5911 LBFGS steps Proposed step size: 0.0000545084 New energy: -10089.7042402718 LBFGS step = 0.000054508 Function value and RMS = -10089.7042402718 0.0000563560 after 5912 LBFGS steps Proposed step size: 0.0000637670 New energy: -10089.7042402904 LBFGS step = 0.000063767 Function value and RMS = -10089.7042402904 0.0000513656 after 5913 LBFGS steps Proposed step size: 0.0001787874 New energy: -10089.7042402253 LBFGS step = 0.000178787 Function value and RMS = -10089.7042402253 0.0000679593 after 5914 LBFGS steps Proposed step size: 0.0001450182 New energy: -10089.7042403128 LBFGS step = 0.000145018 Function value and RMS = -10089.7042403128 0.0000809213 after 5915 LBFGS steps Proposed step size: 0.0000050503 New energy: -10089.7042402811 LBFGS step = 0.000005050 Function value and RMS = -10089.7042402811 0.0000455873 after 5916 LBFGS steps Proposed step size: 0.0000431209 New energy: -10089.7042403081 LBFGS step = 0.000043121 Function value and RMS = -10089.7042403081 0.0000397786 after 5917 LBFGS steps Proposed step size: 0.0000695121 New energy: -10089.7042402783 LBFGS step = 0.000069512 Function value and RMS = -10089.7042402783 0.0000460452 after 5918 LBFGS steps Proposed step size: 0.0001477074 New energy: -10089.7042403184 LBFGS step = 0.000147707 Function value and RMS = -10089.7042403184 0.0000596321 after 5919 LBFGS steps Proposed step size: 0.0003140583 New energy: -10089.7042402765 LBFGS step = 0.000314058 Function value and RMS = -10089.7042402765 0.0001661832 after 5920 LBFGS steps Proposed step size: 0.0000871002 New energy: -10089.7042402728 LBFGS step = 0.000087100 Function value and RMS = -10089.7042402728 0.0000373369 after 5921 LBFGS steps Proposed step size: 0.0000027582 New energy: -10089.7042402979 LBFGS step = 0.000002758 Function value and RMS = -10089.7042402979 0.0000336031 after 5922 LBFGS steps Proposed step size: 0.0000645238 New energy: -10089.7042403556 LBFGS step = 0.000064524 Function value and RMS = -10089.7042403556 0.0000456548 after 5923 LBFGS steps Proposed step size: 0.0001385029 New energy: -10089.7042402830 LBFGS step = 0.000138503 Function value and RMS = -10089.7042402830 0.0000827041 after 5924 LBFGS steps Proposed step size: 0.0001602181 New energy: -10089.7042403994 LBFGS step = 0.000160218 Function value and RMS = -10089.7042403994 0.0000492450 after 5925 LBFGS steps Proposed step size: 0.0000746513 New energy: -10089.7042403938 LBFGS step = 0.000074651 Function value and RMS = -10089.7042403938 0.0000364725 after 5926 LBFGS steps Proposed step size: 0.0001241435 New energy: -10089.7042403677 LBFGS step = 0.000124143 Function value and RMS = -10089.7042403677 0.0000571246 after 5927 LBFGS steps Proposed step size: 0.0000953775 New energy: -10089.7042404041 LBFGS step = 0.000095377 Function value and RMS = -10089.7042404041 0.0000688032 after 5928 LBFGS steps Proposed step size: 0.0000435621 New energy: -10089.7042404097 LBFGS step = 0.000043562 Function value and RMS = -10089.7042404097 0.0000497566 after 5929 LBFGS steps Proposed step size: 0.0001068219 New energy: -10089.7042403733 LBFGS step = 0.000106822 Function value and RMS = -10089.7042403733 0.0000540579 after 5930 LBFGS steps Proposed step size: 0.0000554370 New energy: -10089.7042404395 LBFGS step = 0.000055437 Function value and RMS = -10089.7042404395 0.0000578324 after 5931 LBFGS steps Proposed step size: 0.0000373540 New energy: -10089.7042404050 LBFGS step = 0.000037354 Function value and RMS = -10089.7042404050 0.0000491686 after 5932 LBFGS steps Proposed step size: 0.0002174159 New energy: -10089.7042403454 LBFGS step = 0.000217416 Function value and RMS = -10089.7042403454 0.0000892030 after 5933 LBFGS steps Proposed step size: 0.0000671654 New energy: -10089.7042404115 LBFGS step = 0.000067165 Function value and RMS = -10089.7042404115 0.0000619342 after 5934 LBFGS steps Proposed step size: 0.0000075622 New energy: -10089.7042403873 LBFGS step = 0.000007562 Function value and RMS = -10089.7042403873 0.0000420366 after 5935 LBFGS steps Proposed step size: 0.0000562698 New energy: -10089.7042404469 LBFGS step = 0.000056270 Function value and RMS = -10089.7042404469 0.0000304482 after 5936 LBFGS steps Proposed step size: 0.0000933964 New energy: -10089.7042404329 LBFGS step = 0.000093396 Function value and RMS = -10089.7042404329 0.0000484170 after 5937 LBFGS steps Proposed step size: 0.0001714967 New energy: -10089.7042404572 LBFGS step = 0.000171497 Function value and RMS = -10089.7042404572 0.0000584935 after 5938 LBFGS steps Proposed step size: 0.0000773321 New energy: -10089.7042404776 LBFGS step = 0.000077332 Function value and RMS = -10089.7042404776 0.0000388263 after 5939 LBFGS steps Proposed step size: 0.0000694238 New energy: -10089.7042404385 LBFGS step = 0.000069424 Function value and RMS = -10089.7042404385 0.0000404728 after 5940 LBFGS steps Proposed step size: 0.0000567021 New energy: -10089.7042404870 LBFGS step = 0.000056702 Function value and RMS = -10089.7042404870 0.0000544597 after 5941 LBFGS steps Proposed step size: 0.0001027752 New energy: -10089.7042404702 LBFGS step = 0.000102775 Function value and RMS = -10089.7042404702 0.0000608881 after 5942 LBFGS steps Proposed step size: 0.0000505876 New energy: -10089.7042405056 LBFGS step = 0.000050588 Function value and RMS = -10089.7042405056 0.0000409674 after 5943 LBFGS steps Proposed step size: 0.0000580782 New energy: -10089.7042404776 LBFGS step = 0.000058078 Function value and RMS = -10089.7042404776 0.0000410659 after 5944 LBFGS steps Proposed step size: 0.0000870218 New energy: -10089.7042404925 LBFGS step = 0.000087022 Function value and RMS = -10089.7042404925 0.0000533799 after 5945 LBFGS steps Proposed step size: 0.0001872442 New energy: -10089.7042405633 LBFGS step = 0.000187244 Function value and RMS = -10089.7042405633 0.0000716332 after 5946 LBFGS steps Proposed step size: 0.0000196711 New energy: -10089.7042405223 LBFGS step = 0.000019671 Function value and RMS = -10089.7042405223 0.0000358690 after 5947 LBFGS steps Proposed step size: 0.0000275307 New energy: -10089.7042405233 LBFGS step = 0.000027531 Function value and RMS = -10089.7042405233 0.0000400864 after 5948 LBFGS steps Proposed step size: 0.0000624599 New energy: -10089.7042405596 LBFGS step = 0.000062460 Function value and RMS = -10089.7042405596 0.0000473000 after 5949 LBFGS steps Proposed step size: 0.0001832603 New energy: -10089.7042405242 LBFGS step = 0.000183260 Function value and RMS = -10089.7042405242 0.0001379761 after 5950 LBFGS steps Proposed step size: 0.0000252747 New energy: -10089.7042405745 LBFGS step = 0.000025275 Function value and RMS = -10089.7042405745 0.0000401724 after 5951 LBFGS steps Proposed step size: 0.0000251342 New energy: -10089.7042406313 LBFGS step = 0.000025134 Function value and RMS = -10089.7042406313 0.0000324725 after 5952 LBFGS steps Proposed step size: 0.0000766627 New energy: -10089.7042405484 LBFGS step = 0.000076663 Function value and RMS = -10089.7042405484 0.0000421453 after 5953 LBFGS steps Proposed step size: 0.0001169689 New energy: -10089.7042405643 LBFGS step = 0.000116969 Function value and RMS = -10089.7042405643 0.0000666565 after 5954 LBFGS steps Proposed step size: 0.0001563736 New energy: -10089.7042405708 LBFGS step = 0.000156374 Function value and RMS = -10089.7042405708 0.0000507216 after 5955 LBFGS steps Proposed step size: 0.0000488982 New energy: -10089.7042405345 LBFGS step = 0.000048898 Function value and RMS = -10089.7042405345 0.0000379800 after 5956 LBFGS steps Proposed step size: 0.0000781663 New energy: -10089.7042406127 LBFGS step = 0.000078166 Function value and RMS = -10089.7042406127 0.0000524771 after 5957 LBFGS steps Proposed step size: 0.0000536830 New energy: -10089.7042405941 LBFGS step = 0.000053683 Function value and RMS = -10089.7042405941 0.0000595903 after 5958 LBFGS steps Proposed step size: 0.0000647334 New energy: -10089.7042406239 LBFGS step = 0.000064733 Function value and RMS = -10089.7042406239 0.0000475142 after 5959 LBFGS steps Proposed step size: 0.0001637479 New energy: -10089.7042406322 LBFGS step = 0.000163748 Function value and RMS = -10089.7042406322 0.0000699237 after 5960 LBFGS steps Proposed step size: 0.0000620006 New energy: -10089.7042405996 LBFGS step = 0.000062001 Function value and RMS = -10089.7042405996 0.0000496528 after 5961 LBFGS steps Proposed step size: 0.0000243492 New energy: -10089.7042405764 LBFGS step = 0.000024349 Function value and RMS = -10089.7042405764 0.0000432489 after 5962 LBFGS steps Proposed step size: 0.0001136617 New energy: -10089.7042406360 LBFGS step = 0.000113662 Function value and RMS = -10089.7042406360 0.0000566370 after 5963 LBFGS steps Proposed step size: 0.0000961630 New energy: -10089.7042405792 LBFGS step = 0.000096163 Function value and RMS = -10089.7042405792 0.0000769299 after 5964 LBFGS steps Proposed step size: 0.0000103548 New energy: -10089.7042406481 LBFGS step = 0.000010355 Function value and RMS = -10089.7042406481 0.0000444778 after 5965 LBFGS steps Proposed step size: 0.0000653882 New energy: -10089.7042406471 LBFGS step = 0.000065388 Function value and RMS = -10089.7042406471 0.0000334799 after 5966 LBFGS steps Proposed step size: 0.0000680013 New energy: -10089.7042406406 LBFGS step = 0.000068001 Function value and RMS = -10089.7042406406 0.0000386482 after 5967 LBFGS steps Proposed step size: 0.0001350165 New energy: -10089.7042406397 LBFGS step = 0.000135017 Function value and RMS = -10089.7042406397 0.0000589566 after 5968 LBFGS steps Proposed step size: 0.0002134040 New energy: -10089.7042406620 LBFGS step = 0.000213404 Function value and RMS = -10089.7042406620 0.0000924819 after 5969 LBFGS steps Proposed step size: 0.0000608455 New energy: -10089.7042406611 LBFGS step = 0.000060846 Function value and RMS = -10089.7042406611 0.0000306375 after 5970 LBFGS steps Proposed step size: 0.0000126730 New energy: -10089.7042406304 LBFGS step = 0.000012673 Function value and RMS = -10089.7042406304 0.0000300520 after 5971 LBFGS steps Proposed step size: 0.0000286334 New energy: -10089.7042406434 LBFGS step = 0.000028633 Function value and RMS = -10089.7042406434 0.0000408496 after 5972 LBFGS steps Proposed step size: 0.0001015711 New energy: -10089.7042406248 LBFGS step = 0.000101571 Function value and RMS = -10089.7042406248 0.0000819978 after 5973 LBFGS steps Proposed step size: 0.0000984812 New energy: -10089.7042407095 LBFGS step = 0.000098481 Function value and RMS = -10089.7042407095 0.0000403325 after 5974 LBFGS steps Proposed step size: 0.0000694410 New energy: -10089.7042407040 LBFGS step = 0.000069441 Function value and RMS = -10089.7042407040 0.0000305633 after 5975 LBFGS steps Proposed step size: 0.0000952398 New energy: -10089.7042407002 LBFGS step = 0.000095240 Function value and RMS = -10089.7042407002 0.0000406893 after 5976 LBFGS steps Proposed step size: 0.0000931046 New energy: -10089.7042406602 LBFGS step = 0.000093105 Function value and RMS = -10089.7042406602 0.0000631723 after 5977 LBFGS steps Proposed step size: 0.0000479623 New energy: -10089.7042407235 LBFGS step = 0.000047962 Function value and RMS = -10089.7042407235 0.0000423018 after 5978 LBFGS steps Proposed step size: 0.0000369628 New energy: -10089.7042407207 LBFGS step = 0.000036963 Function value and RMS = -10089.7042407207 0.0000329748 after 5979 LBFGS steps Proposed step size: 0.0000323213 New energy: -10089.7042407244 LBFGS step = 0.000032321 Function value and RMS = -10089.7042407244 0.0000501322 after 5980 LBFGS steps Proposed step size: 0.0000452406 New energy: -10089.7042407803 LBFGS step = 0.000045241 Function value and RMS = -10089.7042407803 0.0000421930 after 5981 LBFGS steps Proposed step size: 0.0000937809 New energy: -10089.7042407310 LBFGS step = 0.000093781 Function value and RMS = -10089.7042407310 0.0000386056 after 5982 LBFGS steps Proposed step size: 0.0001363378 New energy: -10089.7042407356 LBFGS step = 0.000136338 Function value and RMS = -10089.7042407356 0.0000801606 after 5983 LBFGS steps Proposed step size: 0.0000215844 New energy: -10089.7042407310 LBFGS step = 0.000021584 Function value and RMS = -10089.7042407310 0.0000372428 after 5984 LBFGS steps Proposed step size: 0.0000272670 New energy: -10089.7042407701 LBFGS step = 0.000027267 Function value and RMS = -10089.7042407701 0.0000350439 after 5985 LBFGS steps Proposed step size: 0.0000579267 New energy: -10089.7042407561 LBFGS step = 0.000057927 Function value and RMS = -10089.7042407561 0.0000432670 after 5986 LBFGS steps Proposed step size: 0.0000954782 New energy: -10089.7042407617 LBFGS step = 0.000095478 Function value and RMS = -10089.7042407617 0.0000534719 after 5987 LBFGS steps Proposed step size: 0.0001691880 New energy: -10089.7042407980 LBFGS step = 0.000169188 Function value and RMS = -10089.7042407980 0.0000802284 after 5988 LBFGS steps Proposed step size: 0.0000143794 New energy: -10089.7042407487 LBFGS step = 0.000014379 Function value and RMS = -10089.7042407487 0.0000299994 after 5989 LBFGS steps Proposed step size: 0.0000037051 New energy: -10089.7042407300 LBFGS step = 0.000003705 Function value and RMS = -10089.7042407300 0.0000317191 after 5990 LBFGS steps Proposed step size: 0.0000391023 New energy: -10089.7042407868 LBFGS step = 0.000039102 Function value and RMS = -10089.7042407868 0.0000394015 after 5991 LBFGS steps Proposed step size: 0.0001025006 New energy: -10089.7042407906 LBFGS step = 0.000102501 Function value and RMS = -10089.7042407906 0.0000922533 after 5992 LBFGS steps Proposed step size: 0.0000576004 New energy: -10089.7042407822 LBFGS step = 0.000057600 Function value and RMS = -10089.7042407822 0.0000367003 after 5993 LBFGS steps Proposed step size: 0.0000481462 New energy: -10089.7042407608 LBFGS step = 0.000048146 Function value and RMS = -10089.7042407608 0.0000284641 after 5994 LBFGS steps Proposed step size: 0.0000619977 New energy: -10089.7042408045 LBFGS step = 0.000061998 Function value and RMS = -10089.7042408045 0.0000364667 after 5995 LBFGS steps Proposed step size: 0.0000811358 New energy: -10089.7042407524 LBFGS step = 0.000081136 Function value and RMS = -10089.7042407524 0.0000477298 after 5996 LBFGS steps Proposed step size: 0.0001394680 New energy: -10089.7042408381 LBFGS step = 0.000139468 Function value and RMS = -10089.7042408381 0.0000733176 after 5997 LBFGS steps Proposed step size: 0.0000154347 New energy: -10089.7042408558 LBFGS step = 0.000015435 Function value and RMS = -10089.7042408558 0.0000298783 after 5998 LBFGS steps Proposed step size: 0.0000108178 New energy: -10089.7042408418 LBFGS step = 0.000010818 Function value and RMS = -10089.7042408418 0.0000328949 after 5999 LBFGS steps Proposed step size: 0.0000245907 New energy: -10089.7042408437 LBFGS step = 0.000024591 Function value and RMS = -10089.7042408437 0.0000422136 after 6000 LBFGS steps Proposed step size: 0.0001002908 New energy: -10089.7042409033 LBFGS step = 0.000100291 Function value and RMS = -10089.7042409033 0.0000833284 after 6001 LBFGS steps Proposed step size: 0.0000983511 New energy: -10089.7042407757 LBFGS step = 0.000098351 Function value and RMS = -10089.7042407757 0.0000407861 after 6002 LBFGS steps Proposed step size: 0.0000639460 New energy: -10089.7042408036 LBFGS step = 0.000063946 Function value and RMS = -10089.7042408036 0.0000307740 after 6003 LBFGS steps Proposed step size: 0.0000961289 New energy: -10089.7042407952 LBFGS step = 0.000096129 Function value and RMS = -10089.7042407952 0.0000401476 after 6004 LBFGS steps Proposed step size: 0.0000910522 New energy: -10089.7042407971 LBFGS step = 0.000091052 Function value and RMS = -10089.7042407971 0.0000611270 after 6005 LBFGS steps Proposed step size: 0.0000713840 New energy: -10089.7042408427 LBFGS step = 0.000071384 Function value and RMS = -10089.7042408427 0.0000445186 after 6006 LBFGS steps Proposed step size: 0.0000574893 New energy: -10089.7042408325 LBFGS step = 0.000057489 Function value and RMS = -10089.7042408325 0.0000366170 after 6007 LBFGS steps Proposed step size: 0.0000457275 New energy: -10089.7042408185 LBFGS step = 0.000045728 Function value and RMS = -10089.7042408185 0.0000628618 after 6008 LBFGS steps Proposed step size: 0.0000078519 New energy: -10089.7042408809 LBFGS step = 0.000007852 Function value and RMS = -10089.7042408809 0.0000391907 after 6009 LBFGS steps Proposed step size: 0.0000427422 New energy: -10089.7042409414 LBFGS step = 0.000042742 Function value and RMS = -10089.7042409414 0.0000361784 after 6010 LBFGS steps Proposed step size: 0.0000776388 New energy: -10089.7042408781 LBFGS step = 0.000077639 Function value and RMS = -10089.7042408781 0.0000396036 after 6011 LBFGS steps Proposed step size: 0.0001283280 New energy: -10089.7042408632 LBFGS step = 0.000128328 Function value and RMS = -10089.7042408632 0.0000717899 after 6012 LBFGS steps Proposed step size: 0.0000942673 New energy: -10089.7042408893 LBFGS step = 0.000094267 Function value and RMS = -10089.7042408893 0.0000345539 after 6013 LBFGS steps Proposed step size: 0.0000347164 New energy: -10089.7042408884 LBFGS step = 0.000034716 Function value and RMS = -10089.7042408884 0.0000295912 after 6014 LBFGS steps Proposed step size: 0.0000390137 New energy: -10089.7042409098 LBFGS step = 0.000039014 Function value and RMS = -10089.7042409098 0.0000387856 after 6015 LBFGS steps Proposed step size: 0.0000721900 New energy: -10089.7042409787 LBFGS step = 0.000072190 Function value and RMS = -10089.7042409787 0.0000813935 after 6016 LBFGS steps Proposed step size: 0.0000026168 New energy: -10089.7042409368 LBFGS step = 0.000002617 Function value and RMS = -10089.7042409368 0.0000366546 after 6017 LBFGS steps Proposed step size: 0.0000222648 New energy: -10089.7042409629 LBFGS step = 0.000022265 Function value and RMS = -10089.7042409629 0.0000277052 after 6018 LBFGS steps Proposed step size: 0.0000465228 New energy: -10089.7042409349 LBFGS step = 0.000046523 Function value and RMS = -10089.7042409349 0.0000344064 after 6019 LBFGS steps Proposed step size: 0.0000788441 New energy: -10089.7042409042 LBFGS step = 0.000078844 Function value and RMS = -10089.7042409042 0.0000367149 after 6020 LBFGS steps Proposed step size: 0.0001669734 New energy: -10089.7042409051 LBFGS step = 0.000166973 Function value and RMS = -10089.7042409051 0.0001782252 after 6021 LBFGS steps Proposed step size: 0.0000102917 New energy: -10089.7042410225 LBFGS step = 0.000010292 Function value and RMS = -10089.7042410225 0.0000344169 after 6022 LBFGS steps Proposed step size: 0.0000039462 New energy: -10089.7042409740 LBFGS step = 0.000003946 Function value and RMS = -10089.7042409740 0.0000233580 after 6023 LBFGS steps Proposed step size: 0.0000391331 New energy: -10089.7042409461 LBFGS step = 0.000039133 Function value and RMS = -10089.7042409461 0.0000278120 after 6024 LBFGS steps Proposed step size: 0.0000560187 New energy: -10089.7042409955 LBFGS step = 0.000056019 Function value and RMS = -10089.7042409955 0.0000418111 after 6025 LBFGS steps Proposed step size: 0.0001002104 New energy: -10089.7042409610 LBFGS step = 0.000100210 Function value and RMS = -10089.7042409610 0.0000349900 after 6026 LBFGS steps Proposed step size: 0.0000369927 New energy: -10089.7042409722 LBFGS step = 0.000036993 Function value and RMS = -10089.7042409722 0.0000281176 after 6027 LBFGS steps Proposed step size: 0.0000563030 New energy: -10089.7042409740 LBFGS step = 0.000056303 Function value and RMS = -10089.7042409740 0.0000373783 after 6028 LBFGS steps Proposed step size: 0.0000489117 New energy: -10089.7042409293 LBFGS step = 0.000048912 Function value and RMS = -10089.7042409293 0.0000481029 after 6029 LBFGS steps Proposed step size: 0.0000181669 New energy: -10089.7042409750 LBFGS step = 0.000018167 Function value and RMS = -10089.7042409750 0.0000306857 after 6030 LBFGS steps Proposed step size: 0.0000621206 New energy: -10089.7042410215 LBFGS step = 0.000062121 Function value and RMS = -10089.7042410215 0.0000288202 after 6031 LBFGS steps Proposed step size: 0.0000402607 New energy: -10089.7042409852 LBFGS step = 0.000040261 Function value and RMS = -10089.7042409852 0.0000339889 after 6032 LBFGS steps Proposed step size: 0.0001079340 New energy: -10089.7042409303 LBFGS step = 0.000107934 Function value and RMS = -10089.7042409303 0.0000342533 after 6033 LBFGS steps Proposed step size: 0.0000557420 New energy: -10089.7042409452 LBFGS step = 0.000055742 Function value and RMS = -10089.7042409452 0.0000542327 after 6034 LBFGS steps Proposed step size: 0.0000184634 New energy: -10089.7042409936 LBFGS step = 0.000018463 Function value and RMS = -10089.7042409936 0.0000346249 after 6035 LBFGS steps Proposed step size: 0.0000311716 New energy: -10089.7042409601 LBFGS step = 0.000031172 Function value and RMS = -10089.7042409601 0.0000287960 after 6036 LBFGS steps Proposed step size: 0.0000402622 New energy: -10089.7042410038 LBFGS step = 0.000040262 Function value and RMS = -10089.7042410038 0.0000343444 after 6037 LBFGS steps Proposed step size: 0.0001057812 New energy: -10089.7042409666 LBFGS step = 0.000105781 Function value and RMS = -10089.7042409666 0.0000514123 after 6038 LBFGS steps Proposed step size: 0.0000502444 New energy: -10089.7042409210 LBFGS step = 0.000050244 Function value and RMS = -10089.7042409210 0.0000345611 after 6039 LBFGS steps Proposed step size: 0.0000224176 New energy: -10089.7042409219 LBFGS step = 0.000022418 Function value and RMS = -10089.7042409219 0.0000299961 after 6040 LBFGS steps Proposed step size: 0.0000447013 New energy: -10089.7042410364 LBFGS step = 0.000044701 Function value and RMS = -10089.7042410364 0.0000361528 after 6041 LBFGS steps Proposed step size: 0.0000690839 New energy: -10089.7042409992 LBFGS step = 0.000069084 Function value and RMS = -10089.7042409992 0.0000537623 after 6042 LBFGS steps Proposed step size: 0.0000282487 New energy: -10089.7042410513 LBFGS step = 0.000028249 Function value and RMS = -10089.7042410513 0.0000316013 after 6043 LBFGS steps Proposed step size: 0.0000439476 New energy: -10089.7042410616 LBFGS step = 0.000043948 Function value and RMS = -10089.7042410616 0.0000278487 after 6044 LBFGS steps Proposed step size: 0.0000446466 New energy: -10089.7042410392 LBFGS step = 0.000044647 Function value and RMS = -10089.7042410392 0.0000335176 after 6045 LBFGS steps Proposed step size: 0.0001183590 New energy: -10089.7042409834 LBFGS step = 0.000118359 Function value and RMS = -10089.7042409834 0.0000536122 after 6046 LBFGS steps Proposed step size: 0.0000408548 New energy: -10089.7042409852 LBFGS step = 0.000040855 Function value and RMS = -10089.7042409852 0.0000326906 after 6047 LBFGS steps Proposed step size: 0.0000156268 New energy: -10089.7042410010 LBFGS step = 0.000015627 Function value and RMS = -10089.7042410010 0.0000292155 after 6048 LBFGS steps Proposed step size: 0.0000356483 New energy: -10089.7042409917 LBFGS step = 0.000035648 Function value and RMS = -10089.7042409917 0.0000367963 after 6049 LBFGS steps Proposed step size: 0.0000652268 New energy: -10089.7042410560 LBFGS step = 0.000065227 Function value and RMS = -10089.7042410560 0.0000512463 after 6050 LBFGS steps Proposed step size: 0.0000262884 New energy: -10089.7042410271 LBFGS step = 0.000026288 Function value and RMS = -10089.7042410271 0.0000290289 after 6051 LBFGS steps Proposed step size: 0.0000501578 New energy: -10089.7042410029 LBFGS step = 0.000050158 Function value and RMS = -10089.7042410029 0.0000261019 after 6052 LBFGS steps Proposed step size: 0.0000361569 New energy: -10089.7042410374 LBFGS step = 0.000036157 Function value and RMS = -10089.7042410374 0.0000303451 after 6053 LBFGS steps Proposed step size: 0.0001104575 New energy: -10089.7042410187 LBFGS step = 0.000110457 Function value and RMS = -10089.7042410187 0.0000613187 after 6054 LBFGS steps Proposed step size: 0.0000229982 New energy: -10089.7042410374 LBFGS step = 0.000022998 Function value and RMS = -10089.7042410374 0.0000306789 after 6055 LBFGS steps Proposed step size: 0.0000025449 New energy: -10089.7042409759 LBFGS step = 0.000002545 Function value and RMS = -10089.7042409759 0.0000277332 after 6056 LBFGS steps Proposed step size: 0.0000265645 New energy: -10089.7042410756 LBFGS step = 0.000026564 Function value and RMS = -10089.7042410756 0.0000330297 after 6057 LBFGS steps Proposed step size: 0.0000815484 New energy: -10089.7042410839 LBFGS step = 0.000081548 Function value and RMS = -10089.7042410839 0.0000749244 after 6058 LBFGS steps Proposed step size: 0.0000224848 New energy: -10089.7042410485 LBFGS step = 0.000022485 Function value and RMS = -10089.7042410485 0.0000321260 after 6059 LBFGS steps Proposed step size: 0.0000402717 New energy: -10089.7042410690 LBFGS step = 0.000040272 Function value and RMS = -10089.7042410690 0.0000240807 after 6060 LBFGS steps Proposed step size: 0.0000471126 New energy: -10089.7042410821 LBFGS step = 0.000047113 Function value and RMS = -10089.7042410821 0.0000295402 after 6061 LBFGS steps Proposed step size: 0.0000688459 New energy: -10089.7042410960 LBFGS step = 0.000068846 Function value and RMS = -10089.7042410960 0.0000360752 after 6062 LBFGS steps Proposed step size: 0.0001424054 New energy: -10089.7042410634 LBFGS step = 0.000142405 Function value and RMS = -10089.7042410634 0.0001002557 after 6063 LBFGS steps Proposed step size: 0.0000387218 New energy: -10089.7042411016 LBFGS step = 0.000038722 Function value and RMS = -10089.7042411016 0.0000254965 after 6064 LBFGS steps Proposed step size: 0.0000125066 New energy: -10089.7042411100 LBFGS step = 0.000012507 Function value and RMS = -10089.7042411100 0.0000220092 after 6065 LBFGS steps Proposed step size: 0.0000147957 New energy: -10089.7042410290 LBFGS step = 0.000014796 Function value and RMS = -10089.7042410290 0.0000304352 after 6066 LBFGS steps Proposed step size: 0.0000523704 New energy: -10089.7042410951 LBFGS step = 0.000052370 Function value and RMS = -10089.7042410951 0.0000556643 after 6067 LBFGS steps Proposed step size: 0.0000725660 New energy: -10089.7042411147 LBFGS step = 0.000072566 Function value and RMS = -10089.7042411147 0.0000323128 after 6068 LBFGS steps Proposed step size: 0.0000713652 New energy: -10089.7042411007 LBFGS step = 0.000071365 Function value and RMS = -10089.7042411007 0.0000255540 after 6069 LBFGS steps Proposed step size: 0.0000805461 New energy: -10089.7042410877 LBFGS step = 0.000080546 Function value and RMS = -10089.7042410877 0.0000391019 after 6070 LBFGS steps Proposed step size: 0.0000755869 New energy: -10089.7042410886 LBFGS step = 0.000075587 Function value and RMS = -10089.7042410886 0.0000476454 after 6071 LBFGS steps Proposed step size: 0.0000074741 New energy: -10089.7042411175 LBFGS step = 0.000007474 Function value and RMS = -10089.7042411175 0.0000309158 after 6072 LBFGS steps Proposed step size: 0.0000111368 New energy: -10089.7042411715 LBFGS step = 0.000011137 Function value and RMS = -10089.7042411715 0.0000288466 after 6073 LBFGS steps Proposed step size: 0.0000298968 New energy: -10089.7042410178 LBFGS step = 0.000029897 Function value and RMS = -10089.7042410178 0.0000371122 after 6074 LBFGS steps Proposed step size: 0.0000654890 New energy: -10089.7042410914 LBFGS step = 0.000065489 Function value and RMS = -10089.7042410914 0.0000324301 after 6075 LBFGS steps Proposed step size: 0.0000944627 New energy: -10089.7042411175 LBFGS step = 0.000094463 Function value and RMS = -10089.7042411175 0.0000730042 after 6076 LBFGS steps Proposed step size: 0.0000455928 New energy: -10089.7042411733 LBFGS step = 0.000045593 Function value and RMS = -10089.7042411733 0.0000283721 after 6077 LBFGS steps Proposed step size: 0.0000208182 New energy: -10089.7042411910 LBFGS step = 0.000020818 Function value and RMS = -10089.7042411910 0.0000247498 after 6078 LBFGS steps Proposed step size: 0.0000364706 New energy: -10089.7042411584 LBFGS step = 0.000036471 Function value and RMS = -10089.7042411584 0.0000309845 after 6079 LBFGS steps Proposed step size: 0.0000797436 New energy: -10089.7042411091 LBFGS step = 0.000079744 Function value and RMS = -10089.7042411091 0.0000679317 after 6080 LBFGS steps Proposed step size: 0.0000398845 New energy: -10089.7042410709 LBFGS step = 0.000039884 Function value and RMS = -10089.7042410709 0.0000329042 after 6081 LBFGS steps Proposed step size: 0.0000342874 New energy: -10089.7042411724 LBFGS step = 0.000034287 Function value and RMS = -10089.7042411724 0.0000245254 after 6082 LBFGS steps Proposed step size: 0.0000447317 New energy: -10089.7042411352 LBFGS step = 0.000044732 Function value and RMS = -10089.7042411352 0.0000311789 after 6083 LBFGS steps Proposed step size: 0.0000820166 New energy: -10089.7042410830 LBFGS step = 0.000082017 Function value and RMS = -10089.7042410830 0.0000631526 after 6084 LBFGS steps Proposed step size: 0.0000348441 New energy: -10089.7042411221 LBFGS step = 0.000034844 Function value and RMS = -10089.7042411221 0.0000318721 after 6085 LBFGS steps Proposed step size: 0.0000432784 New energy: -10089.7042411137 LBFGS step = 0.000043278 Function value and RMS = -10089.7042411137 0.0000269024 after 6086 LBFGS steps Proposed step size: 0.0000458560 New energy: -10089.7042411305 LBFGS step = 0.000045856 Function value and RMS = -10089.7042411305 0.0000317763 after 6087 LBFGS steps Proposed step size: 0.0000980002 New energy: -10089.7042411808 LBFGS step = 0.000098000 Function value and RMS = -10089.7042411808 0.0000836251 after 6088 LBFGS steps Proposed step size: 0.0000179932 New energy: -10089.7042411249 LBFGS step = 0.000017993 Function value and RMS = -10089.7042411249 0.0000310392 after 6089 LBFGS steps Proposed step size: 0.0000173493 New energy: -10089.7042411286 LBFGS step = 0.000017349 Function value and RMS = -10089.7042411286 0.0000241242 after 6090 LBFGS steps Proposed step size: 0.0000395539 New energy: -10089.7042411910 LBFGS step = 0.000039554 Function value and RMS = -10089.7042411910 0.0000304257 after 6091 LBFGS steps Proposed step size: 0.0000656806 New energy: -10089.7042412199 LBFGS step = 0.000065681 Function value and RMS = -10089.7042412199 0.0000339823 after 6092 LBFGS steps Proposed step size: 0.0001451202 New energy: -10089.7042411575 LBFGS step = 0.000145120 Function value and RMS = -10089.7042411575 0.0001490009 after 6093 LBFGS steps Proposed step size: 0.0000257999 New energy: -10089.7042411724 LBFGS step = 0.000025800 Function value and RMS = -10089.7042411724 0.0000250516 after 6094 LBFGS steps Proposed step size: 0.0000013946 New energy: -10089.7042412218 LBFGS step = 0.000001395 Function value and RMS = -10089.7042412218 0.0000207199 after 6095 LBFGS steps Proposed step size: 0.0000309056 New energy: -10089.7042412115 LBFGS step = 0.000030906 Function value and RMS = -10089.7042412115 0.0000272990 after 6096 LBFGS steps Proposed step size: 0.0000513864 New energy: -10089.7042412041 LBFGS step = 0.000051386 Function value and RMS = -10089.7042412041 0.0000526400 after 6097 LBFGS steps Proposed step size: 0.0000537437 New energy: -10089.7042412078 LBFGS step = 0.000053744 Function value and RMS = -10089.7042412078 0.0000314487 after 6098 LBFGS steps Proposed step size: 0.0000466187 New energy: -10089.7042412255 LBFGS step = 0.000046619 Function value and RMS = -10089.7042412255 0.0000258877 after 6099 LBFGS steps Proposed step size: 0.0000660653 New energy: -10089.7042411147 LBFGS step = 0.000066065 Function value and RMS = -10089.7042411147 0.0000458069 after 6100 LBFGS steps Proposed step size: 0.0000281823 New energy: -10089.7042411985 LBFGS step = 0.000028182 Function value and RMS = -10089.7042411985 0.0000312010 after 6101 LBFGS steps Proposed step size: 0.0000332546 New energy: -10089.7042412050 LBFGS step = 0.000033255 Function value and RMS = -10089.7042412050 0.0000291754 after 6102 LBFGS steps Proposed step size: 0.0000496656 New energy: -10089.7042412255 LBFGS step = 0.000049666 Function value and RMS = -10089.7042412255 0.0000354808 after 6103 LBFGS steps Proposed step size: 0.0000761357 New energy: -10089.7042412302 LBFGS step = 0.000076136 Function value and RMS = -10089.7042412302 0.0000599154 after 6104 LBFGS steps Proposed step size: 0.0000037193 New energy: -10089.7042412264 LBFGS step = 0.000003719 Function value and RMS = -10089.7042412264 0.0000274373 after 6105 LBFGS steps Proposed step size: 0.0000170935 New energy: -10089.7042411873 LBFGS step = 0.000017094 Function value and RMS = -10089.7042411873 0.0000251347 after 6106 LBFGS steps Proposed step size: 0.0000351014 New energy: -10089.7042412208 LBFGS step = 0.000035101 Function value and RMS = -10089.7042412208 0.0000303160 after 6107 LBFGS steps Proposed step size: 0.0000635127 New energy: -10089.7042412916 LBFGS step = 0.000063513 Function value and RMS = -10089.7042412916 0.0000347654 after 6108 LBFGS steps Proposed step size: 0.0001582934 New energy: -10089.7042411901 LBFGS step = 0.000158293 Function value and RMS = -10089.7042411901 0.0001212481 after 6109 LBFGS steps Proposed step size: 0.0000492984 New energy: -10089.7042412767 LBFGS step = 0.000049298 Function value and RMS = -10089.7042412767 0.0000232202 after 6110 LBFGS steps Proposed step size: 0.0000012751 New energy: -10089.7042412227 LBFGS step = 0.000001275 Function value and RMS = -10089.7042412227 0.0000195344 after 6111 LBFGS steps Proposed step size: 0.0000298062 New energy: -10089.7042411966 LBFGS step = 0.000029806 Function value and RMS = -10089.7042411966 0.0000265551 after 6112 LBFGS steps Proposed step size: 0.0000539522 New energy: -10089.7042412153 LBFGS step = 0.000053952 Function value and RMS = -10089.7042412153 0.0000436017 after 6113 LBFGS steps Proposed step size: 0.0000884302 New energy: -10089.7042412730 LBFGS step = 0.000088430 Function value and RMS = -10089.7042412730 0.0000327792 after 6114 LBFGS steps Proposed step size: 0.0000356929 New energy: -10089.7042412274 LBFGS step = 0.000035693 Function value and RMS = -10089.7042412274 0.0000227559 after 6115 LBFGS steps Proposed step size: 0.0000581075 New energy: -10089.7042411957 LBFGS step = 0.000058107 Function value and RMS = -10089.7042411957 0.0000343938 after 6116 LBFGS steps Proposed step size: 0.0000405803 New energy: -10089.7042412283 LBFGS step = 0.000040580 Function value and RMS = -10089.7042412283 0.0000446446 after 6117 LBFGS steps Proposed step size: 0.0000185274 New energy: -10089.7042412953 LBFGS step = 0.000018527 Function value and RMS = -10089.7042412953 0.0000313408 after 6118 LBFGS steps Proposed step size: 0.0000581572 New energy: -10089.7042412497 LBFGS step = 0.000058157 Function value and RMS = -10089.7042412497 0.0000269716 after 6119 LBFGS steps Proposed step size: 0.0000357450 New energy: -10089.7042412767 LBFGS step = 0.000035745 Function value and RMS = -10089.7042412767 0.0000361119 after 6120 LBFGS steps Proposed step size: 0.0000373186 New energy: -10089.7042412460 LBFGS step = 0.000037319 Function value and RMS = -10089.7042412460 0.0000328622 after 6121 LBFGS steps Proposed step size: 0.0001295778 New energy: -10089.7042411799 LBFGS step = 0.000129578 Function value and RMS = -10089.7042411799 0.0000911035 after 6122 LBFGS steps Proposed step size: 0.0000111927 New energy: -10089.7042412767 LBFGS step = 0.000011193 Function value and RMS = -10089.7042412767 0.0000245417 after 6123 LBFGS steps Proposed step size: 0.0000079039 New energy: -10089.7042412618 LBFGS step = 0.000007904 Function value and RMS = -10089.7042412618 0.0000208047 after 6124 LBFGS steps Proposed step size: 0.0000365923 New energy: -10089.7042413149 LBFGS step = 0.000036592 Function value and RMS = -10089.7042413149 0.0000309775 after 6125 LBFGS steps Proposed step size: 0.0000909461 New energy: -10089.7042411948 LBFGS step = 0.000090946 Function value and RMS = -10089.7042411948 0.0000830421 after 6126 LBFGS steps Proposed step size: 0.0000035236 New energy: -10089.7042413102 LBFGS step = 0.000003524 Function value and RMS = -10089.7042413102 0.0000265818 after 6127 LBFGS steps Proposed step size: 0.0000235093 New energy: -10089.7042412609 LBFGS step = 0.000023509 Function value and RMS = -10089.7042412609 0.0000189600 after 6128 LBFGS steps Proposed step size: 0.0000583029 New energy: -10089.7042412749 LBFGS step = 0.000058303 Function value and RMS = -10089.7042412749 0.0000257477 after 6129 LBFGS steps Proposed step size: 0.0000517939 New energy: -10089.7042413298 LBFGS step = 0.000051794 Function value and RMS = -10089.7042413298 0.0000293458 after 6130 LBFGS steps Proposed step size: 0.0001455440 New energy: -10089.7042412162 LBFGS step = 0.000145544 Function value and RMS = -10089.7042412162 0.0001063413 after 6131 LBFGS steps Proposed step size: 0.0000333934 New energy: -10089.7042413009 LBFGS step = 0.000033393 Function value and RMS = -10089.7042413009 0.0000257335 after 6132 LBFGS steps Proposed step size: 0.0000105973 New energy: -10089.7042413354 LBFGS step = 0.000010597 Function value and RMS = -10089.7042413354 0.0000199508 after 6133 LBFGS steps Proposed step size: 0.0000201045 New energy: -10089.7042413428 LBFGS step = 0.000020104 Function value and RMS = -10089.7042413428 0.0000278940 after 6134 LBFGS steps Proposed step size: 0.0000554154 New energy: -10089.7042413112 LBFGS step = 0.000055415 Function value and RMS = -10089.7042413112 0.0000365676 after 6135 LBFGS steps Proposed step size: 0.0001469662 New energy: -10089.7042413214 LBFGS step = 0.000146966 Function value and RMS = -10089.7042413214 0.0000565929 after 6136 LBFGS steps Proposed step size: 0.0000100288 New energy: -10089.7042412637 LBFGS step = 0.000010029 Function value and RMS = -10089.7042412637 0.0000219973 after 6137 LBFGS steps Proposed step size: 0.0000165651 New energy: -10089.7042413019 LBFGS step = 0.000016565 Function value and RMS = -10089.7042413019 0.0000240075 after 6138 LBFGS steps Proposed step size: 0.0000342300 New energy: -10089.7042413056 LBFGS step = 0.000034230 Function value and RMS = -10089.7042413056 0.0000298000 after 6139 LBFGS steps Proposed step size: 0.0000865017 New energy: -10089.7042413270 LBFGS step = 0.000086502 Function value and RMS = -10089.7042413270 0.0000844132 after 6140 LBFGS steps Proposed step size: 0.0000174749 New energy: -10089.7042413447 LBFGS step = 0.000017475 Function value and RMS = -10089.7042413447 0.0000284549 after 6141 LBFGS steps Proposed step size: 0.0000163159 New energy: -10089.7042412758 LBFGS step = 0.000016316 Function value and RMS = -10089.7042412758 0.0000220058 after 6142 LBFGS steps Proposed step size: 0.0000390001 New energy: -10089.7042413261 LBFGS step = 0.000039000 Function value and RMS = -10089.7042413261 0.0000282143 after 6143 LBFGS steps Proposed step size: 0.0000650105 New energy: -10089.7042413279 LBFGS step = 0.000065010 Function value and RMS = -10089.7042413279 0.0000324551 after 6144 LBFGS steps Proposed step size: 0.0001588807 New energy: -10089.7042412879 LBFGS step = 0.000158881 Function value and RMS = -10089.7042412879 0.0001276280 after 6145 LBFGS steps Proposed step size: 0.0000255662 New energy: -10089.7042413400 LBFGS step = 0.000025566 Function value and RMS = -10089.7042413400 0.0000257745 after 6146 LBFGS steps Proposed step size: 0.0000019152 New energy: -10089.7042412423 LBFGS step = 0.000001915 Function value and RMS = -10089.7042412423 0.0000204744 after 6147 LBFGS steps Proposed step size: 0.0000343336 New energy: -10089.7042413615 LBFGS step = 0.000034334 Function value and RMS = -10089.7042413615 0.0000272321 after 6148 LBFGS steps Proposed step size: 0.0000616972 New energy: -10089.7042413456 LBFGS step = 0.000061697 Function value and RMS = -10089.7042413456 0.0000404027 after 6149 LBFGS steps Proposed step size: 0.0001116608 New energy: -10089.7042413363 LBFGS step = 0.000111661 Function value and RMS = -10089.7042413363 0.0000408014 after 6150 LBFGS steps Proposed step size: 0.0000224294 New energy: -10089.7042413028 LBFGS step = 0.000022429 Function value and RMS = -10089.7042413028 0.0000229808 after 6151 LBFGS steps Proposed step size: 0.0000325910 New energy: -10089.7042413838 LBFGS step = 0.000032591 Function value and RMS = -10089.7042413838 0.0000286317 after 6152 LBFGS steps Proposed step size: 0.0000398687 New energy: -10089.7042413494 LBFGS step = 0.000039869 Function value and RMS = -10089.7042413494 0.0000373116 after 6153 LBFGS steps Proposed step size: 0.0000929390 New energy: -10089.7042413503 LBFGS step = 0.000092939 Function value and RMS = -10089.7042413503 0.0000390021 after 6154 LBFGS steps Proposed step size: 0.0000590125 New energy: -10089.7042413298 LBFGS step = 0.000059013 Function value and RMS = -10089.7042413298 0.0000329209 after 6155 LBFGS steps Proposed step size: 0.0000394827 New energy: -10089.7042413354 LBFGS step = 0.000039483 Function value and RMS = -10089.7042413354 0.0000284459 after 6156 LBFGS steps Proposed step size: 0.0000291102 New energy: -10089.7042413279 LBFGS step = 0.000029110 Function value and RMS = -10089.7042413279 0.0000309540 after 6157 LBFGS steps Proposed step size: 0.0000462754 New energy: -10089.7042413857 LBFGS step = 0.000046275 Function value and RMS = -10089.7042413857 0.0000335925 after 6158 LBFGS steps Proposed step size: 0.0000700742 New energy: -10089.7042413531 LBFGS step = 0.000070074 Function value and RMS = -10089.7042413531 0.0000346037 after 6159 LBFGS steps Proposed step size: 0.0000442692 New energy: -10089.7042413689 LBFGS step = 0.000044269 Function value and RMS = -10089.7042413689 0.0000283380 after 6160 LBFGS steps Proposed step size: 0.0000456765 New energy: -10089.7042413699 LBFGS step = 0.000045677 Function value and RMS = -10089.7042413699 0.0000306679 after 6161 LBFGS steps Proposed step size: 0.0000561148 New energy: -10089.7042413801 LBFGS step = 0.000056115 Function value and RMS = -10089.7042413801 0.0000376445 after 6162 LBFGS steps Proposed step size: 0.0000381730 New energy: -10089.7042414322 LBFGS step = 0.000038173 Function value and RMS = -10089.7042414322 0.0000287301 after 6163 LBFGS steps Proposed step size: 0.0000364619 New energy: -10089.7042414052 LBFGS step = 0.000036462 Function value and RMS = -10089.7042414052 0.0000275058 after 6164 LBFGS steps Proposed step size: 0.0000341262 New energy: -10089.7042413559 LBFGS step = 0.000034126 Function value and RMS = -10089.7042413559 0.0000302464 after 6165 LBFGS steps Proposed step size: 0.0000581257 New energy: -10089.7042413466 LBFGS step = 0.000058126 Function value and RMS = -10089.7042413466 0.0000350558 after 6166 LBFGS steps Proposed step size: 0.0000484061 New energy: -10089.7042414211 LBFGS step = 0.000048406 Function value and RMS = -10089.7042414211 0.0000305555 after 6167 LBFGS steps Proposed step size: 0.0000225701 New energy: -10089.7042413587 LBFGS step = 0.000022570 Function value and RMS = -10089.7042413587 0.0000264166 after 6168 LBFGS steps Proposed step size: 0.0000420410 New energy: -10089.7042413680 LBFGS step = 0.000042041 Function value and RMS = -10089.7042413680 0.0000301389 after 6169 LBFGS steps Proposed step size: 0.0000480177 New energy: -10089.7042414024 LBFGS step = 0.000048018 Function value and RMS = -10089.7042414024 0.0000428708 after 6170 LBFGS steps Proposed step size: 0.0000322835 New energy: -10089.7042414490 LBFGS step = 0.000032284 Function value and RMS = -10089.7042414490 0.0000284825 after 6171 LBFGS steps Proposed step size: 0.0000549908 New energy: -10089.7042414164 LBFGS step = 0.000054991 Function value and RMS = -10089.7042414164 0.0000286681 after 6172 LBFGS steps Proposed step size: 0.0000320276 New energy: -10089.7042414397 LBFGS step = 0.000032028 Function value and RMS = -10089.7042414397 0.0000307293 after 6173 LBFGS steps Proposed step size: 0.0000497599 New energy: -10089.7042413419 LBFGS step = 0.000049760 Function value and RMS = -10089.7042413419 0.0000291435 after 6174 LBFGS steps Proposed step size: 0.0000801721 New energy: -10089.7042414080 LBFGS step = 0.000080172 Function value and RMS = -10089.7042414080 0.0000597905 after 6175 LBFGS steps Proposed step size: 0.0000079573 New energy: -10089.7042413922 LBFGS step = 0.000007957 Function value and RMS = -10089.7042413922 0.0000265450 after 6176 LBFGS steps Proposed step size: 0.0000105400 New energy: -10089.7042414807 LBFGS step = 0.000010540 Function value and RMS = -10089.7042414807 0.0000250763 after 6177 LBFGS steps Proposed step size: 0.0000368548 New energy: -10089.7042414825 LBFGS step = 0.000036855 Function value and RMS = -10089.7042414825 0.0000312718 after 6178 LBFGS steps Proposed step size: 0.0000753488 New energy: -10089.7042414434 LBFGS step = 0.000075349 Function value and RMS = -10089.7042414434 0.0000536762 after 6179 LBFGS steps Proposed step size: 0.0000855839 New energy: -10089.7042414425 LBFGS step = 0.000085584 Function value and RMS = -10089.7042414425 0.0000297612 after 6180 LBFGS steps Proposed step size: 0.0000449198 New energy: -10089.7042414052 LBFGS step = 0.000044920 Function value and RMS = -10089.7042414052 0.0000234835 after 6181 LBFGS steps Proposed step size: 0.0000672913 New energy: -10089.7042414332 LBFGS step = 0.000067291 Function value and RMS = -10089.7042414332 0.0000398749 after 6182 LBFGS steps Proposed step size: 0.0000421975 New energy: -10089.7042414201 LBFGS step = 0.000042198 Function value and RMS = -10089.7042414201 0.0000394955 after 6183 LBFGS steps Proposed step size: 0.0000268951 New energy: -10089.7042414574 LBFGS step = 0.000026895 Function value and RMS = -10089.7042414574 0.0000309336 after 6184 LBFGS steps Proposed step size: 0.0000752315 New energy: -10089.7042414313 LBFGS step = 0.000075232 Function value and RMS = -10089.7042414313 0.0000453370 after 6185 LBFGS steps Proposed step size: 0.0000412652 New energy: -10089.7042414350 LBFGS step = 0.000041265 Function value and RMS = -10089.7042414350 0.0000390974 after 6186 LBFGS steps Proposed step size: 0.0000129607 New energy: -10089.7042414052 LBFGS step = 0.000012961 Function value and RMS = -10089.7042414052 0.0000293920 after 6187 LBFGS steps Proposed step size: 0.0000798571 New energy: -10089.7042415058 LBFGS step = 0.000079857 Function value and RMS = -10089.7042415058 0.0000286621 after 6188 LBFGS steps Proposed step size: 0.0000462050 New energy: -10089.7042414173 LBFGS step = 0.000046205 Function value and RMS = -10089.7042414173 0.0000391058 after 6189 LBFGS steps Proposed step size: 0.0000381375 New energy: -10089.7042414760 LBFGS step = 0.000038137 Function value and RMS = -10089.7042414760 0.0000321658 after 6190 LBFGS steps Proposed step size: 0.0000903595 New energy: -10089.7042414928 LBFGS step = 0.000090359 Function value and RMS = -10089.7042414928 0.0000568730 after 6191 LBFGS steps Proposed step size: 0.0000244923 New energy: -10089.7042414453 LBFGS step = 0.000024492 Function value and RMS = -10089.7042414453 0.0000286841 after 6192 LBFGS steps Proposed step size: 0.0000018485 New energy: -10089.7042414909 LBFGS step = 0.000001848 Function value and RMS = -10089.7042414909 0.0000258849 after 6193 LBFGS steps Proposed step size: 0.0000535727 New energy: -10089.7042414322 LBFGS step = 0.000053573 Function value and RMS = -10089.7042414322 0.0000469803 after 6194 LBFGS steps Proposed step size: 0.0000818343 New energy: -10089.7042414416 LBFGS step = 0.000081834 Function value and RMS = -10089.7042414416 0.0000489973 after 6195 LBFGS steps Proposed step size: 0.0000081950 New energy: -10089.7042414537 LBFGS step = 0.000008195 Function value and RMS = -10089.7042414537 0.0000253082 after 6196 LBFGS steps Proposed step size: 0.0000386872 New energy: -10089.7042415999 LBFGS step = 0.000038687 Function value and RMS = -10089.7042415999 0.0000212854 after 6197 LBFGS steps Proposed step size: 0.0000513756 New energy: -10089.7042415133 LBFGS step = 0.000051376 Function value and RMS = -10089.7042415133 0.0000280544 after 6198 LBFGS steps Proposed step size: 0.0000851195 New energy: -10089.7042414835 LBFGS step = 0.000085120 Function value and RMS = -10089.7042414835 0.0000425118 after 6199 LBFGS steps Proposed step size: 0.0001377928 New energy: -10089.7042415179 LBFGS step = 0.000137793 Function value and RMS = -10089.7042415179 0.0000525656 after 6200 LBFGS steps Proposed step size: 0.0000221437 New energy: -10089.7042414732 LBFGS step = 0.000022144 Function value and RMS = -10089.7042414732 0.0000219953 after 6201 LBFGS steps Proposed step size: 0.0000098886 New energy: -10089.7042414472 LBFGS step = 0.000009889 Function value and RMS = -10089.7042414472 0.0000238425 after 6202 LBFGS steps Proposed step size: 0.0000246400 New energy: -10089.7042414956 LBFGS step = 0.000024640 Function value and RMS = -10089.7042414956 0.0000300928 after 6203 LBFGS steps Proposed step size: 0.0000776744 New energy: -10089.7042414956 LBFGS step = 0.000077674 Function value and RMS = -10089.7042414956 0.0000698418 after 6204 LBFGS steps Proposed step size: 0.0000604268 New energy: -10089.7042415608 LBFGS step = 0.000060427 Function value and RMS = -10089.7042415608 0.0000272078 after 6205 LBFGS steps Proposed step size: 0.0000448804 New energy: -10089.7042415040 LBFGS step = 0.000044880 Function value and RMS = -10089.7042415040 0.0000214598 after 6206 LBFGS steps Proposed step size: 0.0000546771 New energy: -10089.7042414863 LBFGS step = 0.000054677 Function value and RMS = -10089.7042414863 0.0000271793 after 6207 LBFGS steps Proposed step size: 0.0000664769 New energy: -10089.7042415002 LBFGS step = 0.000066477 Function value and RMS = -10089.7042415002 0.0000424430 after 6208 LBFGS steps Proposed step size: 0.0000633246 New energy: -10089.7042414574 LBFGS step = 0.000063325 Function value and RMS = -10089.7042414574 0.0000297061 after 6209 LBFGS steps Proposed step size: 0.0000099692 New energy: -10089.7042414322 LBFGS step = 0.000009969 Function value and RMS = -10089.7042414322 0.0000225839 after 6210 LBFGS steps Proposed step size: 0.0000182493 New energy: -10089.7042415626 LBFGS step = 0.000018249 Function value and RMS = -10089.7042415626 0.0000368740 after 6211 LBFGS steps Proposed step size: 0.0000251285 New energy: -10089.7042414881 LBFGS step = 0.000025129 Function value and RMS = -10089.7042414881 0.0000349525 after 6212 LBFGS steps Proposed step size: 0.0000422343 New energy: -10089.7042415701 LBFGS step = 0.000042234 Function value and RMS = -10089.7042415701 0.0000298130 after 6213 LBFGS steps Proposed step size: 0.0001158751 New energy: -10089.7042415515 LBFGS step = 0.000115875 Function value and RMS = -10089.7042415515 0.0000448692 after 6214 LBFGS steps Proposed step size: 0.0000567858 New energy: -10089.7042415133 LBFGS step = 0.000056786 Function value and RMS = -10089.7042415133 0.0000355916 after 6215 LBFGS steps Proposed step size: 0.0000014826 New energy: -10089.7042414844 LBFGS step = 0.000001483 Function value and RMS = -10089.7042414844 0.0000267242 after 6216 LBFGS steps Proposed step size: 0.0000323074 New energy: -10089.7042415077 LBFGS step = 0.000032307 Function value and RMS = -10089.7042415077 0.0000263260 after 6217 LBFGS steps Proposed step size: 0.0000424065 New energy: -10089.7042414825 LBFGS step = 0.000042407 Function value and RMS = -10089.7042414825 0.0000469817 after 6218 LBFGS steps Proposed step size: 0.0000222532 New energy: -10089.7042415328 LBFGS step = 0.000022253 Function value and RMS = -10089.7042415328 0.0000311556 after 6219 LBFGS steps Proposed step size: 0.0000731636 New energy: -10089.7042415561 LBFGS step = 0.000073164 Function value and RMS = -10089.7042415561 0.0000229432 after 6220 LBFGS steps Proposed step size: 0.0000363557 New energy: -10089.7042415002 LBFGS step = 0.000036356 Function value and RMS = -10089.7042415002 0.0000252697 after 6221 LBFGS steps Proposed step size: 0.0001044381 New energy: -10089.7042415533 LBFGS step = 0.000104438 Function value and RMS = -10089.7042415533 0.0000711138 after 6222 LBFGS steps Proposed step size: 0.0000108210 New energy: -10089.7042415887 LBFGS step = 0.000010821 Function value and RMS = -10089.7042415887 0.0000233331 after 6223 LBFGS steps Proposed step size: 0.0000075093 New energy: -10089.7042415859 LBFGS step = 0.000007509 Function value and RMS = -10089.7042415859 0.0000203620 after 6224 LBFGS steps Proposed step size: 0.0000170063 New energy: -10089.7042416101 LBFGS step = 0.000017006 Function value and RMS = -10089.7042416101 0.0000250299 after 6225 LBFGS steps Proposed step size: 0.0000549450 New energy: -10089.7042415794 LBFGS step = 0.000054945 Function value and RMS = -10089.7042415794 0.0000516082 after 6226 LBFGS steps Proposed step size: 0.0000413243 New energy: -10089.7042415850 LBFGS step = 0.000041324 Function value and RMS = -10089.7042415850 0.0000255003 after 6227 LBFGS steps Proposed step size: 0.0000470203 New energy: -10089.7042415738 LBFGS step = 0.000047020 Function value and RMS = -10089.7042415738 0.0000198471 after 6228 LBFGS steps Proposed step size: 0.0000478161 New energy: -10089.7042415934 LBFGS step = 0.000047816 Function value and RMS = -10089.7042415934 0.0000267385 after 6229 LBFGS steps Proposed step size: 0.0000716774 New energy: -10089.7042415971 LBFGS step = 0.000071677 Function value and RMS = -10089.7042415971 0.0000460841 after 6230 LBFGS steps Proposed step size: 0.0000224194 New energy: -10089.7042415310 LBFGS step = 0.000022419 Function value and RMS = -10089.7042415310 0.0000254002 after 6231 LBFGS steps Proposed step size: 0.0000107939 New energy: -10089.7042415431 LBFGS step = 0.000010794 Function value and RMS = -10089.7042415431 0.0000215151 after 6232 LBFGS steps Proposed step size: 0.0000172594 New energy: -10089.7042415533 LBFGS step = 0.000017259 Function value and RMS = -10089.7042415533 0.0000264043 after 6233 LBFGS steps Proposed step size: 0.0000530975 New energy: -10089.7042416129 LBFGS step = 0.000053098 Function value and RMS = -10089.7042416129 0.0000445580 after 6234 LBFGS steps Proposed step size: 0.0000333383 New energy: -10089.7042415356 LBFGS step = 0.000033338 Function value and RMS = -10089.7042415356 0.0000245459 after 6235 LBFGS steps Proposed step size: 0.0000385983 New energy: -10089.7042415487 LBFGS step = 0.000038598 Function value and RMS = -10089.7042415487 0.0000226028 after 6236 LBFGS steps Proposed step size: 0.0000409167 New energy: -10089.7042416018 LBFGS step = 0.000040917 Function value and RMS = -10089.7042416018 0.0000275057 after 6237 LBFGS steps Proposed step size: 0.0000748474 New energy: -10089.7042415850 LBFGS step = 0.000074847 Function value and RMS = -10089.7042415850 0.0000489038 after 6238 LBFGS steps Proposed step size: 0.0000130314 New energy: -10089.7042415189 LBFGS step = 0.000013031 Function value and RMS = -10089.7042415189 0.0000246603 after 6239 LBFGS steps Proposed step size: 0.0000083979 New energy: -10089.7042415533 LBFGS step = 0.000008398 Function value and RMS = -10089.7042415533 0.0000220317 after 6240 LBFGS steps Proposed step size: 0.0000168441 New energy: -10089.7042415971 LBFGS step = 0.000016844 Function value and RMS = -10089.7042415971 0.0000246908 after 6241 LBFGS steps Proposed step size: 0.0000607602 New energy: -10089.7042415747 LBFGS step = 0.000060760 Function value and RMS = -10089.7042415747 0.0000595219 after 6242 LBFGS steps Proposed step size: 0.0000229390 New energy: -10089.7042415971 LBFGS step = 0.000022939 Function value and RMS = -10089.7042415971 0.0000237478 after 6243 LBFGS steps Proposed step size: 0.0000213295 New energy: -10089.7042416232 LBFGS step = 0.000021329 Function value and RMS = -10089.7042416232 0.0000193613 after 6244 LBFGS steps Proposed step size: 0.0000357916 New energy: -10089.7042415990 LBFGS step = 0.000035792 Function value and RMS = -10089.7042415990 0.0000235973 after 6245 LBFGS steps Proposed step size: 0.0000492516 New energy: -10089.7042415971 LBFGS step = 0.000049252 Function value and RMS = -10089.7042415971 0.0000381431 after 6246 LBFGS steps Proposed step size: 0.0000656236 New energy: -10089.7042415766 LBFGS step = 0.000065624 Function value and RMS = -10089.7042415766 0.0000270613 after 6247 LBFGS steps Proposed step size: 0.0000195658 New energy: -10089.7042415990 LBFGS step = 0.000019566 Function value and RMS = -10089.7042415990 0.0000210919 after 6248 LBFGS steps Proposed step size: 0.0000284442 New energy: -10089.7042416157 LBFGS step = 0.000028444 Function value and RMS = -10089.7042416157 0.0000327123 after 6249 LBFGS steps Proposed step size: 0.0000217692 New energy: -10089.7042415822 LBFGS step = 0.000021769 Function value and RMS = -10089.7042415822 0.0000311422 after 6250 LBFGS steps Proposed step size: 0.0000266581 New energy: -10089.7042416437 LBFGS step = 0.000026658 Function value and RMS = -10089.7042416437 0.0000264841 after 6251 LBFGS steps Proposed step size: 0.0000764214 New energy: -10089.7042416120 LBFGS step = 0.000076421 Function value and RMS = -10089.7042416120 0.0000372747 after 6252 LBFGS steps Proposed step size: 0.0000411478 New energy: -10089.7042416036 LBFGS step = 0.000041148 Function value and RMS = -10089.7042416036 0.0000332462 after 6253 LBFGS steps Proposed step size: 0.0000083967 New energy: -10089.7042416222 LBFGS step = 0.000008397 Function value and RMS = -10089.7042416222 0.0000254136 after 6254 LBFGS steps Proposed step size: 0.0000471063 New energy: -10089.7042416288 LBFGS step = 0.000047106 Function value and RMS = -10089.7042416288 0.0000253186 after 6255 LBFGS steps Proposed step size: 0.0000369288 New energy: -10089.7042416204 LBFGS step = 0.000036929 Function value and RMS = -10089.7042416204 0.0000365651 after 6256 LBFGS steps Proposed step size: 0.0000283885 New energy: -10089.7042415775 LBFGS step = 0.000028388 Function value and RMS = -10089.7042415775 0.0000292266 after 6257 LBFGS steps Proposed step size: 0.0000773882 New energy: -10089.7042416772 LBFGS step = 0.000077388 Function value and RMS = -10089.7042416772 0.0000395573 after 6258 LBFGS steps Proposed step size: 0.0000260675 New energy: -10089.7042416781 LBFGS step = 0.000026068 Function value and RMS = -10089.7042416781 0.0000302293 after 6259 LBFGS steps Proposed step size: 0.0000013703 New energy: -10089.7042417163 LBFGS step = 0.000001370 Function value and RMS = -10089.7042417163 0.0000240089 after 6260 LBFGS steps Proposed step size: 0.0000369777 New energy: -10089.7042416455 LBFGS step = 0.000036978 Function value and RMS = -10089.7042416455 0.0000265547 after 6261 LBFGS steps Proposed step size: 0.0000553822 New energy: -10089.7042416269 LBFGS step = 0.000055382 Function value and RMS = -10089.7042416269 0.0000448824 after 6262 LBFGS steps Proposed step size: 0.0000192424 New energy: -10089.7042416595 LBFGS step = 0.000019242 Function value and RMS = -10089.7042416595 0.0000283360 after 6263 LBFGS steps Proposed step size: 0.0000592582 New energy: -10089.7042417154 LBFGS step = 0.000059258 Function value and RMS = -10089.7042417154 0.0000225469 after 6264 LBFGS steps Proposed step size: 0.0000359716 New energy: -10089.7042416167 LBFGS step = 0.000035972 Function value and RMS = -10089.7042416167 0.0000261873 after 6265 LBFGS steps Proposed step size: 0.0000881589 New energy: -10089.7042416707 LBFGS step = 0.000088159 Function value and RMS = -10089.7042416707 0.0000687650 after 6266 LBFGS steps Proposed step size: 0.0000341957 New energy: -10089.7042416204 LBFGS step = 0.000034196 Function value and RMS = -10089.7042416204 0.0000234029 after 6267 LBFGS steps Proposed step size: 0.0000035478 New energy: -10089.7042416967 LBFGS step = 0.000003548 Function value and RMS = -10089.7042416967 0.0000188824 after 6268 LBFGS steps Proposed step size: 0.0000164063 New energy: -10089.7042416353 LBFGS step = 0.000016406 Function value and RMS = -10089.7042416353 0.0000243706 after 6269 LBFGS steps Proposed step size: 0.0000468708 New energy: -10089.7042416232 LBFGS step = 0.000046871 Function value and RMS = -10089.7042416232 0.0000488538 after 6270 LBFGS steps Proposed step size: 0.0000359949 New energy: -10089.7042416036 LBFGS step = 0.000035995 Function value and RMS = -10089.7042416036 0.0000263918 after 6271 LBFGS steps Proposed step size: 0.0000548732 New energy: -10089.7042416511 LBFGS step = 0.000054873 Function value and RMS = -10089.7042416511 0.0000200064 after 6272 LBFGS steps Proposed step size: 0.0000432593 New energy: -10089.7042416474 LBFGS step = 0.000043259 Function value and RMS = -10089.7042416474 0.0000250653 after 6273 LBFGS steps Proposed step size: 0.0000698450 New energy: -10089.7042416837 LBFGS step = 0.000069845 Function value and RMS = -10089.7042416837 0.0000493828 after 6274 LBFGS steps Proposed step size: 0.0000394282 New energy: -10089.7042417862 LBFGS step = 0.000039428 Function value and RMS = -10089.7042417862 0.0000258743 after 6275 LBFGS steps Proposed step size: 0.0000075920 New energy: -10089.7042416222 LBFGS step = 0.000007592 Function value and RMS = -10089.7042416222 0.0000208445 after 6276 LBFGS steps Proposed step size: 0.0000184846 New energy: -10089.7042416567 LBFGS step = 0.000018485 Function value and RMS = -10089.7042416567 0.0000284484 after 6277 LBFGS steps Proposed step size: 0.0000444306 New energy: -10089.7042416884 LBFGS step = 0.000044431 Function value and RMS = -10089.7042416884 0.0000435027 after 6278 LBFGS steps Proposed step size: 0.0000233727 New energy: -10089.7042416902 LBFGS step = 0.000023373 Function value and RMS = -10089.7042416902 0.0000254250 after 6279 LBFGS steps Proposed step size: 0.0000578895 New energy: -10089.7042416707 LBFGS step = 0.000057890 Function value and RMS = -10089.7042416707 0.0000212101 after 6280 LBFGS steps Proposed step size: 0.0000357671 New energy: -10089.7042416576 LBFGS step = 0.000035767 Function value and RMS = -10089.7042416576 0.0000246338 after 6281 LBFGS steps Proposed step size: 0.0000989306 New energy: -10089.7042416679 LBFGS step = 0.000098931 Function value and RMS = -10089.7042416679 0.0000572077 after 6282 LBFGS steps Proposed step size: 0.0000119350 New energy: -10089.7042416586 LBFGS step = 0.000011935 Function value and RMS = -10089.7042416586 0.0000213524 after 6283 LBFGS steps Proposed step size: 0.0000074542 New energy: -10089.7042417005 LBFGS step = 0.000007454 Function value and RMS = -10089.7042417005 0.0000192052 after 6284 LBFGS steps Proposed step size: 0.0000113026 New energy: -10089.7042416539 LBFGS step = 0.000011303 Function value and RMS = -10089.7042416539 0.0000234193 after 6285 LBFGS steps Proposed step size: 0.0000537694 New energy: -10089.7042417116 LBFGS step = 0.000053769 Function value and RMS = -10089.7042417116 0.0000589388 after 6286 LBFGS steps Proposed step size: 0.0000186790 New energy: -10089.7042417433 LBFGS step = 0.000018679 Function value and RMS = -10089.7042417433 0.0000252610 after 6287 LBFGS steps Proposed step size: 0.0000351324 New energy: -10089.7042417312 LBFGS step = 0.000035132 Function value and RMS = -10089.7042417312 0.0000192882 after 6288 LBFGS steps Proposed step size: 0.0000447878 New energy: -10089.7042416828 LBFGS step = 0.000044788 Function value and RMS = -10089.7042416828 0.0000246118 after 6289 LBFGS steps Proposed step size: 0.0000632110 New energy: -10089.7042417163 LBFGS step = 0.000063211 Function value and RMS = -10089.7042417163 0.0000293983 after 6290 LBFGS steps Proposed step size: 0.0001383590 New energy: -10089.7042417163 LBFGS step = 0.000138359 Function value and RMS = -10089.7042417163 0.0001110878 after 6291 LBFGS steps Proposed step size: 0.0000374334 New energy: -10089.7042417694 LBFGS step = 0.000037433 Function value and RMS = -10089.7042417694 0.0000238200 after 6292 LBFGS steps Proposed step size: 0.0000085191 New energy: -10089.7042416865 LBFGS step = 0.000008519 Function value and RMS = -10089.7042416865 0.0000179988 after 6293 LBFGS steps Proposed step size: 0.0000145061 New energy: -10089.7042417219 LBFGS step = 0.000014506 Function value and RMS = -10089.7042417219 0.0000239683 after 6294 LBFGS steps Proposed step size: 0.0000464904 New energy: -10089.7042417368 LBFGS step = 0.000046490 Function value and RMS = -10089.7042417368 0.0000289287 after 6295 LBFGS steps Proposed step size: 0.0001524875 New energy: -10089.7042417247 LBFGS step = 0.000152487 Function value and RMS = -10089.7042417247 0.0001012810 after 6296 LBFGS steps Proposed step size: 0.0000171397 New energy: -10089.7042417349 LBFGS step = 0.000017140 Function value and RMS = -10089.7042417349 0.0000222265 after 6297 LBFGS steps Proposed step size: 0.0000116119 New energy: -10089.7042417815 LBFGS step = 0.000011612 Function value and RMS = -10089.7042417815 0.0000171449 after 6298 LBFGS steps Proposed step size: 0.0000446209 New energy: -10089.7042416753 LBFGS step = 0.000044621 Function value and RMS = -10089.7042416753 0.0000227916 after 6299 LBFGS steps Proposed step size: 0.0000451588 New energy: -10089.7042416874 LBFGS step = 0.000045159 Function value and RMS = -10089.7042416874 0.0000298239 after 6300 LBFGS steps Proposed step size: 0.0001068981 New energy: -10089.7042417554 LBFGS step = 0.000106898 Function value and RMS = -10089.7042417554 0.0000499381 after 6301 LBFGS steps Proposed step size: 0.0000101836 New energy: -10089.7042417461 LBFGS step = 0.000010184 Function value and RMS = -10089.7042417461 0.0000202080 after 6302 LBFGS steps Proposed step size: 0.0000072352 New energy: -10089.7042416250 LBFGS step = 0.000007235 Function value and RMS = -10089.7042416250 0.0000210641 after 6303 LBFGS steps Proposed step size: 0.0000189815 New energy: -10089.7042417405 LBFGS step = 0.000018981 Function value and RMS = -10089.7042417405 0.0000272776 after 6304 LBFGS steps Proposed step size: 0.0000646208 New energy: -10089.7042417927 LBFGS step = 0.000064621 Function value and RMS = -10089.7042417927 0.0000580767 after 6305 LBFGS steps Proposed step size: 0.0000410125 New energy: -10089.7042417713 LBFGS step = 0.000041013 Function value and RMS = -10089.7042417713 0.0000250436 after 6306 LBFGS steps Proposed step size: 0.0000430289 New energy: -10089.7042416753 LBFGS step = 0.000043029 Function value and RMS = -10089.7042416753 0.0000189974 after 6307 LBFGS steps Proposed step size: 0.0000451667 New energy: -10089.7042418094 LBFGS step = 0.000045167 Function value and RMS = -10089.7042418094 0.0000234739 after 6308 LBFGS steps Proposed step size: 0.0000524366 New energy: -10089.7042417396 LBFGS step = 0.000052437 Function value and RMS = -10089.7042417396 0.0000299645 after 6309 LBFGS steps Proposed step size: 0.0000814237 New energy: -10089.7042417349 LBFGS step = 0.000081424 Function value and RMS = -10089.7042417349 0.0000494360 after 6310 LBFGS steps Proposed step size: 0.0000190912 New energy: -10089.7042417666 LBFGS step = 0.000019091 Function value and RMS = -10089.7042417666 0.0000184227 after 6311 LBFGS steps Proposed step size: 0.0000135511 New energy: -10089.7042417983 LBFGS step = 0.000013551 Function value and RMS = -10089.7042417983 0.0000193809 after 6312 LBFGS steps Proposed step size: 0.0000078252 New energy: -10089.7042417889 LBFGS step = 0.000007825 Function value and RMS = -10089.7042417889 0.0000249868 after 6313 LBFGS steps Proposed step size: 0.0000506730 New energy: -10089.7042417331 LBFGS step = 0.000050673 Function value and RMS = -10089.7042417331 0.0000407324 after 6314 LBFGS steps Proposed step size: 0.0000797844 New energy: -10089.7042417498 LBFGS step = 0.000079784 Function value and RMS = -10089.7042417498 0.0000292485 after 6315 LBFGS steps Proposed step size: 0.0000328098 New energy: -10089.7042416930 LBFGS step = 0.000032810 Function value and RMS = -10089.7042416930 0.0000184131 after 6316 LBFGS steps Proposed step size: 0.0000572755 New energy: -10089.7042417116 LBFGS step = 0.000057276 Function value and RMS = -10089.7042417116 0.0000251219 after 6317 LBFGS steps Proposed step size: 0.0000346193 New energy: -10089.7042417750 LBFGS step = 0.000034619 Function value and RMS = -10089.7042417750 0.0000303371 after 6318 LBFGS steps Proposed step size: 0.0000384228 New energy: -10089.7042417359 LBFGS step = 0.000038423 Function value and RMS = -10089.7042417359 0.0000259069 after 6319 LBFGS steps Proposed step size: 0.0000742990 New energy: -10089.7042417871 LBFGS step = 0.000074299 Function value and RMS = -10089.7042417871 0.0000738345 after 6320 LBFGS steps Proposed step size: 0.0000081297 New energy: -10089.7042417470 LBFGS step = 0.000008130 Function value and RMS = -10089.7042417470 0.0000225922 after 6321 LBFGS steps Proposed step size: 0.0000027153 New energy: -10089.7042417508 LBFGS step = 0.000002715 Function value and RMS = -10089.7042417508 0.0000183734 after 6322 LBFGS steps Proposed step size: 0.0000307820 New energy: -10089.7042417908 LBFGS step = 0.000030782 Function value and RMS = -10089.7042417908 0.0000238630 after 6323 LBFGS steps Proposed step size: 0.0000568680 New energy: -10089.7042418001 LBFGS step = 0.000056868 Function value and RMS = -10089.7042418001 0.0000316764 after 6324 LBFGS steps Proposed step size: 0.0001240023 New energy: -10089.7042418020 LBFGS step = 0.000124002 Function value and RMS = -10089.7042418020 0.0000463798 after 6325 LBFGS steps Proposed step size: 0.0000142597 New energy: -10089.7042417610 LBFGS step = 0.000014260 Function value and RMS = -10089.7042417610 0.0000209583 after 6326 LBFGS steps Proposed step size: 0.0000124446 New energy: -10089.7042417796 LBFGS step = 0.000012445 Function value and RMS = -10089.7042417796 0.0000225423 after 6327 LBFGS steps Proposed step size: 0.0000263120 New energy: -10089.7042417815 LBFGS step = 0.000026312 Function value and RMS = -10089.7042417815 0.0000273136 after 6328 LBFGS steps Proposed step size: 0.0000718252 New energy: -10089.7042417508 LBFGS step = 0.000071825 Function value and RMS = -10089.7042417508 0.0000684862 after 6329 LBFGS steps Proposed step size: 0.0000077124 New energy: -10089.7042418392 LBFGS step = 0.000007712 Function value and RMS = -10089.7042418392 0.0000216682 after 6330 LBFGS steps Proposed step size: 0.0000117376 New energy: -10089.7042418076 LBFGS step = 0.000011738 Function value and RMS = -10089.7042418076 0.0000173087 after 6331 LBFGS steps Proposed step size: 0.0000325818 New energy: -10089.7042418057 LBFGS step = 0.000032582 Function value and RMS = -10089.7042418057 0.0000226941 after 6332 LBFGS steps Proposed step size: 0.0000519996 New energy: -10089.7042418104 LBFGS step = 0.000052000 Function value and RMS = -10089.7042418104 0.0000300044 after 6333 LBFGS steps Proposed step size: 0.0001244551 New energy: -10089.7042417955 LBFGS step = 0.000124455 Function value and RMS = -10089.7042417955 0.0000515700 after 6334 LBFGS steps Proposed step size: 0.0000036306 New energy: -10089.7042418569 LBFGS step = 0.000003631 Function value and RMS = -10089.7042418569 0.0000212587 after 6335 LBFGS steps Proposed step size: 0.0000030406 New energy: -10089.7042417452 LBFGS step = 0.000003041 Function value and RMS = -10089.7042417452 0.0000217180 after 6336 LBFGS steps Proposed step size: 0.0000245547 New energy: -10089.7042417666 LBFGS step = 0.000024555 Function value and RMS = -10089.7042417666 0.0000263535 after 6337 LBFGS steps Proposed step size: 0.0000730979 New energy: -10089.7042418262 LBFGS step = 0.000073098 Function value and RMS = -10089.7042418262 0.0000626263 after 6338 LBFGS steps Proposed step size: 0.0000254605 New energy: -10089.7042417731 LBFGS step = 0.000025461 Function value and RMS = -10089.7042417731 0.0000233127 after 6339 LBFGS steps Proposed step size: 0.0000273391 New energy: -10089.7042418197 LBFGS step = 0.000027339 Function value and RMS = -10089.7042418197 0.0000183798 after 6340 LBFGS steps Proposed step size: 0.0000407769 New energy: -10089.7042417871 LBFGS step = 0.000040777 Function value and RMS = -10089.7042417871 0.0000233753 after 6341 LBFGS steps Proposed step size: 0.0000586869 New energy: -10089.7042418085 LBFGS step = 0.000058687 Function value and RMS = -10089.7042418085 0.0000285839 after 6342 LBFGS steps Proposed step size: 0.0001312020 New energy: -10089.7042417955 LBFGS step = 0.000131202 Function value and RMS = -10089.7042417955 0.0000831845 after 6343 LBFGS steps Proposed step size: 0.0000262885 New energy: -10089.7042418700 LBFGS step = 0.000026289 Function value and RMS = -10089.7042418700 0.0000218661 after 6344 LBFGS steps Proposed step size: 0.0000075121 New energy: -10089.7042417815 LBFGS step = 0.000007512 Function value and RMS = -10089.7042417815 0.0000182207 after 6345 LBFGS steps Proposed step size: 0.0000163927 New energy: -10089.7042418132 LBFGS step = 0.000016393 Function value and RMS = -10089.7042418132 0.0000247223 after 6346 LBFGS steps Proposed step size: 0.0000531720 New energy: -10089.7042417824 LBFGS step = 0.000053172 Function value and RMS = -10089.7042417824 0.0000321395 after 6347 LBFGS steps Proposed step size: 0.0001335057 New energy: -10089.7042418113 LBFGS step = 0.000133506 Function value and RMS = -10089.7042418113 0.0000700068 after 6348 LBFGS steps Proposed step size: 0.0000037263 New energy: -10089.7042418374 LBFGS step = 0.000003726 Function value and RMS = -10089.7042418374 0.0000207352 after 6349 LBFGS steps Proposed step size: 0.0000147252 New energy: -10089.7042417778 LBFGS step = 0.000014725 Function value and RMS = -10089.7042417778 0.0000187725 after 6350 LBFGS steps Proposed step size: 0.0000409269 New energy: -10089.7042418448 LBFGS step = 0.000040927 Function value and RMS = -10089.7042418448 0.0000256590 after 6351 LBFGS steps Proposed step size: 0.0000659739 New energy: -10089.7042418886 LBFGS step = 0.000065974 Function value and RMS = -10089.7042418886 0.0000367832 after 6352 LBFGS steps Proposed step size: 0.0001177896 New energy: -10089.7042418290 LBFGS step = 0.000117790 Function value and RMS = -10089.7042418290 0.0000489097 after 6353 LBFGS steps Proposed step size: 0.0000028404 New energy: -10089.7042418579 LBFGS step = 0.000002840 Function value and RMS = -10089.7042418579 0.0000216838 after 6354 LBFGS steps Proposed step size: 0.0000048170 New energy: -10089.7042418746 LBFGS step = 0.000004817 Function value and RMS = -10089.7042418746 0.0000234819 after 6355 LBFGS steps Proposed step size: 0.0000242279 New energy: -10089.7042418234 LBFGS step = 0.000024228 Function value and RMS = -10089.7042418234 0.0000280363 after 6356 LBFGS steps Proposed step size: 0.0000829342 New energy: -10089.7042418793 LBFGS step = 0.000082934 Function value and RMS = -10089.7042418793 0.0000576627 after 6357 LBFGS steps Proposed step size: 0.0000713928 New energy: -10089.7042418970 LBFGS step = 0.000071393 Function value and RMS = -10089.7042418970 0.0000254956 after 6358 LBFGS steps Proposed step size: 0.0000324623 New energy: -10089.7042418402 LBFGS step = 0.000032462 Function value and RMS = -10089.7042418402 0.0000202165 after 6359 LBFGS steps Proposed step size: 0.0000544142 New energy: -10089.7042418113 LBFGS step = 0.000054414 Function value and RMS = -10089.7042418113 0.0000271206 after 6360 LBFGS steps Proposed step size: 0.0000625114 New energy: -10089.7042418225 LBFGS step = 0.000062511 Function value and RMS = -10089.7042418225 0.0000452622 after 6361 LBFGS steps Proposed step size: 0.0000196487 New energy: -10089.7042418839 LBFGS step = 0.000019649 Function value and RMS = -10089.7042418839 0.0000268621 after 6362 LBFGS steps Proposed step size: 0.0000282987 New energy: -10089.7042418150 LBFGS step = 0.000028299 Function value and RMS = -10089.7042418150 0.0000206095 after 6363 LBFGS steps Proposed step size: 0.0000244734 New energy: -10089.7042418513 LBFGS step = 0.000024473 Function value and RMS = -10089.7042418513 0.0000245009 after 6364 LBFGS steps Proposed step size: 0.0000774472 New energy: -10089.7042418458 LBFGS step = 0.000077447 Function value and RMS = -10089.7042418458 0.0000479791 after 6365 LBFGS steps Proposed step size: 0.0000477137 New energy: -10089.7042418113 LBFGS step = 0.000047714 Function value and RMS = -10089.7042418113 0.0000249918 after 6366 LBFGS steps Proposed step size: 0.0000162294 New energy: -10089.7042418728 LBFGS step = 0.000016229 Function value and RMS = -10089.7042418728 0.0000201967 after 6367 LBFGS steps Proposed step size: 0.0000385691 New energy: -10089.7042419082 LBFGS step = 0.000038569 Function value and RMS = -10089.7042419082 0.0000265158 after 6368 LBFGS steps Proposed step size: 0.0000550270 New energy: -10089.7042418700 LBFGS step = 0.000055027 Function value and RMS = -10089.7042418700 0.0000390928 after 6369 LBFGS steps Proposed step size: 0.0000258442 New energy: -10089.7042418364 LBFGS step = 0.000025844 Function value and RMS = -10089.7042418364 0.0000260314 after 6370 LBFGS steps Proposed step size: 0.0000518187 New energy: -10089.7042418970 LBFGS step = 0.000051819 Function value and RMS = -10089.7042418970 0.0000219652 after 6371 LBFGS steps Proposed step size: 0.0000321813 New energy: -10089.7042418001 LBFGS step = 0.000032181 Function value and RMS = -10089.7042418001 0.0000327048 after 6372 LBFGS steps Proposed step size: 0.0000278369 New energy: -10089.7042418383 LBFGS step = 0.000027837 Function value and RMS = -10089.7042418383 0.0000265476 after 6373 LBFGS steps Proposed step size: 0.0000666049 New energy: -10089.7042418430 LBFGS step = 0.000066605 Function value and RMS = -10089.7042418430 0.0000282340 after 6374 LBFGS steps Proposed step size: 0.0000654762 New energy: -10089.7042418430 LBFGS step = 0.000065476 Function value and RMS = -10089.7042418430 0.0000549112 after 6375 LBFGS steps Proposed step size: 0.0000118599 New energy: -10089.7042419501 LBFGS step = 0.000011860 Function value and RMS = -10089.7042419501 0.0000223479 after 6376 LBFGS steps Proposed step size: 0.0000052713 New energy: -10089.7042418839 LBFGS step = 0.000005271 Function value and RMS = -10089.7042418839 0.0000182835 after 6377 LBFGS steps Proposed step size: 0.0000297698 New energy: -10089.7042418560 LBFGS step = 0.000029770 Function value and RMS = -10089.7042418560 0.0000240814 after 6378 LBFGS steps Proposed step size: 0.0000487137 New energy: -10089.7042418625 LBFGS step = 0.000048714 Function value and RMS = -10089.7042418625 0.0000261064 after 6379 LBFGS steps Proposed step size: 0.0001336951 New energy: -10089.7042418970 LBFGS step = 0.000133695 Function value and RMS = -10089.7042418970 0.0001035480 after 6380 LBFGS steps Proposed step size: 0.0000350285 New energy: -10089.7042418467 LBFGS step = 0.000035028 Function value and RMS = -10089.7042418467 0.0000189349 after 6381 LBFGS steps Proposed step size: 0.0000025994 New energy: -10089.7042418653 LBFGS step = 0.000002599 Function value and RMS = -10089.7042418653 0.0000153838 after 6382 LBFGS steps Proposed step size: 0.0000320114 New energy: -10089.7042418942 LBFGS step = 0.000032011 Function value and RMS = -10089.7042418942 0.0000211307 after 6383 LBFGS steps Proposed step size: 0.0000422515 New energy: -10089.7042418765 LBFGS step = 0.000042251 Function value and RMS = -10089.7042418765 0.0000292493 after 6384 LBFGS steps Proposed step size: 0.0001044615 New energy: -10089.7042419175 LBFGS step = 0.000104461 Function value and RMS = -10089.7042419175 0.0000379662 after 6385 LBFGS steps Proposed step size: 0.0000122597 New energy: -10089.7042418579 LBFGS step = 0.000012260 Function value and RMS = -10089.7042418579 0.0000203150 after 6386 LBFGS steps Proposed step size: 0.0000143729 New energy: -10089.7042418933 LBFGS step = 0.000014373 Function value and RMS = -10089.7042418933 0.0000230919 after 6387 LBFGS steps Proposed step size: 0.0000327614 New energy: -10089.7042418299 LBFGS step = 0.000032761 Function value and RMS = -10089.7042418299 0.0000280843 after 6388 LBFGS steps Proposed step size: 0.0000914629 New energy: -10089.7042419184 LBFGS step = 0.000091463 Function value and RMS = -10089.7042419184 0.0000562724 after 6389 LBFGS steps Proposed step size: 0.0000169606 New energy: -10089.7042419147 LBFGS step = 0.000016961 Function value and RMS = -10089.7042419147 0.0000214291 after 6390 LBFGS steps Proposed step size: 0.0000210953 New energy: -10089.7042418942 LBFGS step = 0.000021095 Function value and RMS = -10089.7042418942 0.0000192471 after 6391 LBFGS steps Proposed step size: 0.0000349393 New energy: -10089.7042418895 LBFGS step = 0.000034939 Function value and RMS = -10089.7042418895 0.0000238757 after 6392 LBFGS steps Proposed step size: 0.0000687886 New energy: -10089.7042419529 LBFGS step = 0.000068789 Function value and RMS = -10089.7042419529 0.0000341532 after 6393 LBFGS steps Proposed step size: 0.0000974560 New energy: -10089.7042418802 LBFGS step = 0.000097456 Function value and RMS = -10089.7042418802 0.0000394109 after 6394 LBFGS steps Proposed step size: 0.0000061528 New energy: -10089.7042419314 LBFGS step = 0.000006153 Function value and RMS = -10089.7042419314 0.0000180794 after 6395 LBFGS steps Proposed step size: 0.0000030167 New energy: -10089.7042418784 LBFGS step = 0.000003017 Function value and RMS = -10089.7042418784 0.0000202526 after 6396 LBFGS steps Proposed step size: 0.0000200243 New energy: -10089.7042418830 LBFGS step = 0.000020024 Function value and RMS = -10089.7042418830 0.0000251453 after 6397 LBFGS steps Proposed step size: 0.0000631141 New energy: -10089.7042419752 LBFGS step = 0.000063114 Function value and RMS = -10089.7042419752 0.0000503723 after 6398 LBFGS steps Proposed step size: 0.0000456256 New energy: -10089.7042419175 LBFGS step = 0.000045626 Function value and RMS = -10089.7042419175 0.0000204384 after 6399 LBFGS steps Proposed step size: 0.0000299887 New energy: -10089.7042418690 LBFGS step = 0.000029989 Function value and RMS = -10089.7042418690 0.0000179622 after 6400 LBFGS steps Proposed step size: 0.0000440078 New energy: -10089.7042418616 LBFGS step = 0.000044008 Function value and RMS = -10089.7042418616 0.0000237481 after 6401 LBFGS steps Proposed step size: 0.0000609511 New energy: -10089.7042419333 LBFGS step = 0.000060951 Function value and RMS = -10089.7042419333 0.0000362988 after 6402 LBFGS steps Proposed step size: 0.0000561418 New energy: -10089.7042418867 LBFGS step = 0.000056142 Function value and RMS = -10089.7042418867 0.0000243415 after 6403 LBFGS steps Proposed step size: 0.0000219713 New energy: -10089.7042418476 LBFGS step = 0.000021971 Function value and RMS = -10089.7042418476 0.0000194715 after 6404 LBFGS steps Proposed step size: 0.0000349202 New energy: -10089.7042419827 LBFGS step = 0.000034920 Function value and RMS = -10089.7042419827 0.0000333192 after 6405 LBFGS steps Proposed step size: 0.0000255134 New energy: -10089.7042419342 LBFGS step = 0.000025513 Function value and RMS = -10089.7042419342 0.0000289220 after 6406 LBFGS steps Proposed step size: 0.0000353569 New energy: -10089.7042419277 LBFGS step = 0.000035357 Function value and RMS = -10089.7042419277 0.0000234143 after 6407 LBFGS steps Proposed step size: 0.0000816155 New energy: -10089.7042419529 LBFGS step = 0.000081615 Function value and RMS = -10089.7042419529 0.0000289910 after 6408 LBFGS steps Proposed step size: 0.0000465938 New energy: -10089.7042419873 LBFGS step = 0.000046594 Function value and RMS = -10089.7042419873 0.0000298169 after 6409 LBFGS steps Proposed step size: 0.0000171565 New energy: -10089.7042419212 LBFGS step = 0.000017157 Function value and RMS = -10089.7042419212 0.0000246228 after 6410 LBFGS steps Proposed step size: 0.0000566344 New energy: -10089.7042419687 LBFGS step = 0.000056634 Function value and RMS = -10089.7042419687 0.0000283613 after 6411 LBFGS steps Proposed step size: 0.0000259365 New energy: -10089.7042419417 LBFGS step = 0.000025936 Function value and RMS = -10089.7042419417 0.0000326124 after 6412 LBFGS steps Proposed step size: 0.0000088592 New energy: -10089.7042419165 LBFGS step = 0.000008859 Function value and RMS = -10089.7042419165 0.0000239703 after 6413 LBFGS steps Proposed step size: 0.0000560446 New energy: -10089.7042419016 LBFGS step = 0.000056045 Function value and RMS = -10089.7042419016 0.0000211881 after 6414 LBFGS steps Proposed step size: 0.0000360861 New energy: -10089.7042419659 LBFGS step = 0.000036086 Function value and RMS = -10089.7042419659 0.0000261514 after 6415 LBFGS steps Proposed step size: 0.0000534972 New energy: -10089.7042419128 LBFGS step = 0.000053497 Function value and RMS = -10089.7042419128 0.0000224950 after 6416 LBFGS steps Proposed step size: 0.0000799087 New energy: -10089.7042419752 LBFGS step = 0.000079909 Function value and RMS = -10089.7042419752 0.0000507661 after 6417 LBFGS steps Proposed step size: 0.0000164315 New energy: -10089.7042419333 LBFGS step = 0.000016432 Function value and RMS = -10089.7042419333 0.0000202554 after 6418 LBFGS steps Proposed step size: 0.0000031384 New energy: -10089.7042419594 LBFGS step = 0.000003138 Function value and RMS = -10089.7042419594 0.0000180423 after 6419 LBFGS steps Proposed step size: 0.0000180812 New energy: -10089.7042419435 LBFGS step = 0.000018081 Function value and RMS = -10089.7042419435 0.0000215669 after 6420 LBFGS steps Proposed step size: 0.0000573408 New energy: -10089.7042419836 LBFGS step = 0.000057341 Function value and RMS = -10089.7042419836 0.0000506126 after 6421 LBFGS steps Proposed step size: 0.0000266964 New energy: -10089.7042419687 LBFGS step = 0.000026696 Function value and RMS = -10089.7042419687 0.0000221376 after 6422 LBFGS steps Proposed step size: 0.0000367648 New energy: -10089.7042420115 LBFGS step = 0.000036765 Function value and RMS = -10089.7042420115 0.0000162477 after 6423 LBFGS steps Proposed step size: 0.0000396084 New energy: -10089.7042419771 LBFGS step = 0.000039608 Function value and RMS = -10089.7042419771 0.0000198637 after 6424 LBFGS steps Proposed step size: 0.0000509339 New energy: -10089.7042419957 LBFGS step = 0.000050934 Function value and RMS = -10089.7042419957 0.0000244055 after 6425 LBFGS steps Proposed step size: 0.0001006167 New energy: -10089.7042419370 LBFGS step = 0.000100617 Function value and RMS = -10089.7042419370 0.0000618198 after 6426 LBFGS steps Proposed step size: 0.0000279575 New energy: -10089.7042420562 LBFGS step = 0.000027958 Function value and RMS = -10089.7042420562 0.0000164719 after 6427 LBFGS steps Proposed step size: 0.0000084156 New energy: -10089.7042419519 LBFGS step = 0.000008416 Function value and RMS = -10089.7042419519 0.0000147406 after 6428 LBFGS steps Proposed step size: 0.0000116827 New energy: -10089.7042418933 LBFGS step = 0.000011683 Function value and RMS = -10089.7042418933 0.0000206248 after 6429 LBFGS steps Proposed step size: 0.0000432810 New energy: -10089.7042419929 LBFGS step = 0.000043281 Function value and RMS = -10089.7042419929 0.0000410472 after 6430 LBFGS steps Proposed step size: 0.0000412718 New energy: -10089.7042419836 LBFGS step = 0.000041272 Function value and RMS = -10089.7042419836 0.0000206628 after 6431 LBFGS steps Proposed step size: 0.0000503805 New energy: -10089.7042419780 LBFGS step = 0.000050381 Function value and RMS = -10089.7042419780 0.0000161422 after 6432 LBFGS steps Proposed step size: 0.0000447451 New energy: -10089.7042419966 LBFGS step = 0.000044745 Function value and RMS = -10089.7042419966 0.0000200277 after 6433 LBFGS steps Proposed step size: 0.0000611095 New energy: -10089.7042419305 LBFGS step = 0.000061110 Function value and RMS = -10089.7042419305 0.0000352401 after 6434 LBFGS steps Proposed step size: 0.0000336787 New energy: -10089.7042419519 LBFGS step = 0.000033679 Function value and RMS = -10089.7042419519 0.0000205557 after 6435 LBFGS steps Proposed step size: 0.0000036791 New energy: -10089.7042420441 LBFGS step = 0.000003679 Function value and RMS = -10089.7042420441 0.0000167056 after 6436 LBFGS steps Proposed step size: 0.0000133353 New energy: -10089.7042419882 LBFGS step = 0.000013335 Function value and RMS = -10089.7042419882 0.0000233041 after 6437 LBFGS steps Proposed step size: 0.0000351529 New energy: -10089.7042419929 LBFGS step = 0.000035153 Function value and RMS = -10089.7042419929 0.0000361799 after 6438 LBFGS steps Proposed step size: 0.0000318078 New energy: -10089.7042420125 LBFGS step = 0.000031808 Function value and RMS = -10089.7042420125 0.0000224266 after 6439 LBFGS steps Proposed step size: 0.0000736465 New energy: -10089.7042419640 LBFGS step = 0.000073646 Function value and RMS = -10089.7042419640 0.0000185331 after 6440 LBFGS steps Proposed step size: 0.0000433380 New energy: -10089.7042420339 LBFGS step = 0.000043338 Function value and RMS = -10089.7042420339 0.0000228308 after 6441 LBFGS steps Proposed step size: 0.0000853397 New energy: -10089.7042420162 LBFGS step = 0.000085340 Function value and RMS = -10089.7042420162 0.0000278635 after 6442 LBFGS steps Proposed step size: 0.0000300436 New energy: -10089.7042419119 LBFGS step = 0.000030044 Function value and RMS = -10089.7042419119 0.0000252654 after 6443 LBFGS steps Proposed step size: 0.0000061654 New energy: -10089.7042420339 LBFGS step = 0.000006165 Function value and RMS = -10089.7042420339 0.0000202454 after 6444 LBFGS steps Proposed step size: 0.0000067422 New energy: -10089.7042419529 LBFGS step = 0.000006742 Function value and RMS = -10089.7042419529 0.0000214588 after 6445 LBFGS steps Proposed step size: 0.0000353013 New energy: -10089.7042420059 LBFGS step = 0.000035301 Function value and RMS = -10089.7042420059 0.0000252668 after 6446 LBFGS steps Proposed step size: 0.0000592922 New energy: -10089.7042419417 LBFGS step = 0.000059292 Function value and RMS = -10089.7042419417 0.0000230058 after 6447 LBFGS steps Proposed step size: 0.0000480633 New energy: -10089.7042420488 LBFGS step = 0.000048063 Function value and RMS = -10089.7042420488 0.0000186370 after 6448 LBFGS steps Proposed step size: 0.0000383700 New energy: -10089.7042419864 LBFGS step = 0.000038370 Function value and RMS = -10089.7042419864 0.0000193770 after 6449 LBFGS steps Proposed step size: 0.0000430442 New energy: -10089.7042420171 LBFGS step = 0.000043044 Function value and RMS = -10089.7042420171 0.0000300733 after 6450 LBFGS steps Proposed step size: 0.0000167592 New energy: -10089.7042419910 LBFGS step = 0.000016759 Function value and RMS = -10089.7042419910 0.0000202667 after 6451 LBFGS steps Proposed step size: 0.0000059280 New energy: -10089.7042420106 LBFGS step = 0.000005928 Function value and RMS = -10089.7042420106 0.0000177871 after 6452 LBFGS steps Proposed step size: 0.0000114732 New energy: -10089.7042420134 LBFGS step = 0.000011473 Function value and RMS = -10089.7042420134 0.0000222308 after 6453 LBFGS steps Proposed step size: 0.0000317335 New energy: -10089.7042419864 LBFGS step = 0.000031734 Function value and RMS = -10089.7042419864 0.0000258801 after 6454 LBFGS steps Proposed step size: 0.0000494976 New energy: -10089.7042420255 LBFGS step = 0.000049498 Function value and RMS = -10089.7042420255 0.0000220260 after 6455 LBFGS steps Proposed step size: 0.0000609693 New energy: -10089.7042419398 LBFGS step = 0.000060969 Function value and RMS = -10089.7042419398 0.0000273593 after 6456 LBFGS steps Proposed step size: 0.0000270410 New energy: -10089.7042419994 LBFGS step = 0.000027041 Function value and RMS = -10089.7042419994 0.0000202761 after 6457 LBFGS steps Proposed step size: 0.0000200593 New energy: -10089.7042419501 LBFGS step = 0.000020059 Function value and RMS = -10089.7042419501 0.0000189544 after 6458 LBFGS steps Proposed step size: 0.0000304332 New energy: -10089.7042420171 LBFGS step = 0.000030433 Function value and RMS = -10089.7042420171 0.0000303137 after 6459 LBFGS steps Proposed step size: 0.0000299489 New energy: -10089.7042420115 LBFGS step = 0.000029949 Function value and RMS = -10089.7042420115 0.0000236107 after 6460 LBFGS steps Proposed step size: 0.0000146655 New energy: -10089.7042419929 LBFGS step = 0.000014666 Function value and RMS = -10089.7042419929 0.0000188610 after 6461 LBFGS steps Proposed step size: 0.0000326409 New energy: -10089.7042419855 LBFGS step = 0.000032641 Function value and RMS = -10089.7042419855 0.0000206596 after 6462 LBFGS steps Proposed step size: 0.0000370676 New energy: -10089.7042420283 LBFGS step = 0.000037068 Function value and RMS = -10089.7042420283 0.0000297970 after 6463 LBFGS steps Proposed step size: 0.0000410166 New energy: -10089.7042420292 LBFGS step = 0.000041017 Function value and RMS = -10089.7042420292 0.0000228135 after 6464 LBFGS steps Proposed step size: 0.0000497412 New energy: -10089.7042419817 LBFGS step = 0.000049741 Function value and RMS = -10089.7042419817 0.0000268975 after 6465 LBFGS steps Proposed step size: 0.0000193260 New energy: -10089.7042420441 LBFGS step = 0.000019326 Function value and RMS = -10089.7042420441 0.0000209595 after 6466 LBFGS steps Proposed step size: 0.0000142304 New energy: -10089.7042419640 LBFGS step = 0.000014230 Function value and RMS = -10089.7042419640 0.0000200988 after 6467 LBFGS steps Proposed step size: 0.0000324636 New energy: -10089.7042420665 LBFGS step = 0.000032464 Function value and RMS = -10089.7042420665 0.0000250593 after 6468 LBFGS steps Proposed step size: 0.0000527220 New energy: -10089.7042420460 LBFGS step = 0.000052722 Function value and RMS = -10089.7042420460 0.0000373269 after 6469 LBFGS steps Proposed step size: 0.0000110935 New energy: -10089.7042420404 LBFGS step = 0.000011093 Function value and RMS = -10089.7042420404 0.0000194284 after 6470 LBFGS steps Proposed step size: 0.0000241376 New energy: -10089.7042419882 LBFGS step = 0.000024138 Function value and RMS = -10089.7042419882 0.0000168534 after 6471 LBFGS steps Proposed step size: 0.0000307143 New energy: -10089.7042420376 LBFGS step = 0.000030714 Function value and RMS = -10089.7042420376 0.0000201441 after 6472 LBFGS steps Proposed step size: 0.0000610778 New energy: -10089.7042420534 LBFGS step = 0.000061078 Function value and RMS = -10089.7042420534 0.0000411154 after 6473 LBFGS steps Proposed step size: 0.0000546020 New energy: -10089.7042420311 LBFGS step = 0.000054602 Function value and RMS = -10089.7042420311 0.0000206049 after 6474 LBFGS steps Proposed step size: 0.0000117118 New energy: -10089.7042420506 LBFGS step = 0.000011712 Function value and RMS = -10089.7042420506 0.0000158898 after 6475 LBFGS steps Proposed step size: 0.0000212950 New energy: -10089.7042420637 LBFGS step = 0.000021295 Function value and RMS = -10089.7042420637 0.0000227040 after 6476 LBFGS steps Proposed step size: 0.0000414604 New energy: -10089.7042419696 LBFGS step = 0.000041460 Function value and RMS = -10089.7042419696 0.0000368469 after 6477 LBFGS steps Proposed step size: 0.0000215427 New energy: -10089.7042420655 LBFGS step = 0.000021543 Function value and RMS = -10089.7042420655 0.0000231796 after 6478 LBFGS steps Proposed step size: 0.0000508747 New energy: -10089.7042420935 LBFGS step = 0.000050875 Function value and RMS = -10089.7042420935 0.0000176295 after 6479 LBFGS steps Proposed step size: 0.0000310040 New energy: -10089.7042420488 LBFGS step = 0.000031004 Function value and RMS = -10089.7042420488 0.0000202808 after 6480 LBFGS steps Proposed step size: 0.0000905301 New energy: -10089.7042420749 LBFGS step = 0.000090530 Function value and RMS = -10089.7042420749 0.0000401744 after 6481 LBFGS steps Proposed step size: 0.0000202647 New energy: -10089.7042420646 LBFGS step = 0.000020265 Function value and RMS = -10089.7042420646 0.0000216992 after 6482 LBFGS steps Proposed step size: 0.0000044750 New energy: -10089.7042420013 LBFGS step = 0.000004475 Function value and RMS = -10089.7042420013 0.0000182424 after 6483 LBFGS steps Proposed step size: 0.0000126698 New energy: -10089.7042420767 LBFGS step = 0.000012670 Function value and RMS = -10089.7042420767 0.0000201406 after 6484 LBFGS steps Proposed step size: 0.0000545462 New energy: -10089.7042420954 LBFGS step = 0.000054546 Function value and RMS = -10089.7042420954 0.0000388313 after 6485 LBFGS steps Proposed step size: 0.0000366279 New energy: -10089.7042420469 LBFGS step = 0.000036628 Function value and RMS = -10089.7042420469 0.0000224922 after 6486 LBFGS steps Proposed step size: 0.0000473791 New energy: -10089.7042420898 LBFGS step = 0.000047379 Function value and RMS = -10089.7042420898 0.0000170317 after 6487 LBFGS steps Proposed step size: 0.0000396608 New energy: -10089.7042420367 LBFGS step = 0.000039661 Function value and RMS = -10089.7042420367 0.0000219401 after 6488 LBFGS steps Proposed step size: 0.0000613030 New energy: -10089.7042420395 LBFGS step = 0.000061303 Function value and RMS = -10089.7042420395 0.0000302548 after 6489 LBFGS steps Proposed step size: 0.0000331124 New energy: -10089.7042420460 LBFGS step = 0.000033112 Function value and RMS = -10089.7042420460 0.0000241402 after 6490 LBFGS steps Proposed step size: 0.0000162241 New energy: -10089.7042420609 LBFGS step = 0.000016224 Function value and RMS = -10089.7042420609 0.0000191925 after 6491 LBFGS steps Proposed step size: 0.0000144339 New energy: -10089.7042420935 LBFGS step = 0.000014434 Function value and RMS = -10089.7042420935 0.0000234301 after 6492 LBFGS steps Proposed step size: 0.0000235975 New energy: -10089.7042420665 LBFGS step = 0.000023597 Function value and RMS = -10089.7042420665 0.0000225412 after 6493 LBFGS steps Proposed step size: 0.0000491215 New energy: -10089.7042421075 LBFGS step = 0.000049121 Function value and RMS = -10089.7042421075 0.0000206610 after 6494 LBFGS steps Proposed step size: 0.0000640305 New energy: -10089.7042419724 LBFGS step = 0.000064030 Function value and RMS = -10089.7042419724 0.0000270938 after 6495 LBFGS steps Proposed step size: 0.0000280747 New energy: -10089.7042420404 LBFGS step = 0.000028075 Function value and RMS = -10089.7042420404 0.0000199257 after 6496 LBFGS steps Proposed step size: 0.0000221501 New energy: -10089.7042420441 LBFGS step = 0.000022150 Function value and RMS = -10089.7042420441 0.0000194906 after 6497 LBFGS steps Proposed step size: 0.0000316927 New energy: -10089.7042420218 LBFGS step = 0.000031693 Function value and RMS = -10089.7042420218 0.0000297296 after 6498 LBFGS steps Proposed step size: 0.0000280313 New energy: -10089.7042420851 LBFGS step = 0.000028031 Function value and RMS = -10089.7042420851 0.0000207106 after 6499 LBFGS steps Proposed step size: 0.0000114877 New energy: -10089.7042420357 LBFGS step = 0.000011488 Function value and RMS = -10089.7042420357 0.0000171345 after 6500 LBFGS steps Proposed step size: 0.0000410417 New energy: -10089.7042420888 LBFGS step = 0.000041042 Function value and RMS = -10089.7042420888 0.0000256207 after 6501 LBFGS steps Proposed step size: 0.0000394467 New energy: -10089.7042420693 LBFGS step = 0.000039447 Function value and RMS = -10089.7042420693 0.0000309766 after 6502 LBFGS steps Proposed step size: 0.0000150900 New energy: -10089.7042421233 LBFGS step = 0.000015090 Function value and RMS = -10089.7042421233 0.0000205270 after 6503 LBFGS steps Proposed step size: 0.0000485891 New energy: -10089.7042420637 LBFGS step = 0.000048589 Function value and RMS = -10089.7042420637 0.0000186419 after 6504 LBFGS steps Proposed step size: 0.0000228917 New energy: -10089.7042420851 LBFGS step = 0.000022892 Function value and RMS = -10089.7042420851 0.0000209419 after 6505 LBFGS steps Proposed step size: 0.0000557092 New energy: -10089.7042420460 LBFGS step = 0.000055709 Function value and RMS = -10089.7042420460 0.0000252769 after 6506 LBFGS steps Proposed step size: 0.0000271569 New energy: -10089.7042421307 LBFGS step = 0.000027157 Function value and RMS = -10089.7042421307 0.0000280520 after 6507 LBFGS steps Proposed step size: 0.0000026775 New energy: -10089.7042420795 LBFGS step = 0.000002677 Function value and RMS = -10089.7042420795 0.0000206518 after 6508 LBFGS steps Proposed step size: 0.0000187214 New energy: -10089.7042421335 LBFGS step = 0.000018721 Function value and RMS = -10089.7042421335 0.0000180378 after 6509 LBFGS steps Proposed step size: 0.0000372199 New energy: -10089.7042420954 LBFGS step = 0.000037220 Function value and RMS = -10089.7042420954 0.0000259931 after 6510 LBFGS steps Proposed step size: 0.0000371507 New energy: -10089.7042420832 LBFGS step = 0.000037151 Function value and RMS = -10089.7042420832 0.0000190854 after 6511 LBFGS steps Proposed step size: 0.0000495004 New energy: -10089.7042420469 LBFGS step = 0.000049500 Function value and RMS = -10089.7042420469 0.0000185092 after 6512 LBFGS steps Proposed step size: 0.0000399528 New energy: -10089.7042421019 LBFGS step = 0.000039953 Function value and RMS = -10089.7042421019 0.0000286431 after 6513 LBFGS steps Proposed step size: 0.0000097682 New energy: -10089.7042420460 LBFGS step = 0.000009768 Function value and RMS = -10089.7042420460 0.0000183169 after 6514 LBFGS steps Proposed step size: 0.0000069631 New energy: -10089.7042420171 LBFGS step = 0.000006963 Function value and RMS = -10089.7042420171 0.0000166973 after 6515 LBFGS steps Proposed step size: 0.0000152727 New energy: -10089.7042421307 LBFGS step = 0.000015273 Function value and RMS = -10089.7042421307 0.0000227912 after 6516 LBFGS steps Proposed step size: 0.0000350990 New energy: -10089.7042420479 LBFGS step = 0.000035099 Function value and RMS = -10089.7042420479 0.0000232936 after 6517 LBFGS steps Proposed step size: 0.0000297635 New energy: -10089.7042421242 LBFGS step = 0.000029763 Function value and RMS = -10089.7042421242 0.0000189452 after 6518 LBFGS steps Proposed step size: 0.0000418632 New energy: -10089.7042421075 LBFGS step = 0.000041863 Function value and RMS = -10089.7042421075 0.0000186558 after 6519 LBFGS steps Proposed step size: 0.0000304849 New energy: -10089.7042420702 LBFGS step = 0.000030485 Function value and RMS = -10089.7042420702 0.0000231746 after 6520 LBFGS steps Proposed step size: 0.0000227086 New energy: -10089.7042420972 LBFGS step = 0.000022709 Function value and RMS = -10089.7042420972 0.0000200633 after 6521 LBFGS steps Proposed step size: 0.0000192937 New energy: -10089.7042421084 LBFGS step = 0.000019294 Function value and RMS = -10089.7042421084 0.0000197689 after 6522 LBFGS steps Proposed step size: 0.0000176484 New energy: -10089.7042421531 LBFGS step = 0.000017648 Function value and RMS = -10089.7042421531 0.0000189187 after 6523 LBFGS steps Proposed step size: 0.0000306281 New energy: -10089.7042420888 LBFGS step = 0.000030628 Function value and RMS = -10089.7042420888 0.0000221898 after 6524 LBFGS steps Proposed step size: 0.0000385484 New energy: -10089.7042421130 LBFGS step = 0.000038548 Function value and RMS = -10089.7042421130 0.0000229260 after 6525 LBFGS steps Proposed step size: 0.0000241695 New energy: -10089.7042421028 LBFGS step = 0.000024169 Function value and RMS = -10089.7042421028 0.0000167755 after 6526 LBFGS steps Proposed step size: 0.0000365401 New energy: -10089.7042421950 LBFGS step = 0.000036540 Function value and RMS = -10089.7042421950 0.0000184376 after 6527 LBFGS steps Proposed step size: 0.0000260971 New energy: -10089.7042420963 LBFGS step = 0.000026097 Function value and RMS = -10089.7042420963 0.0000225699 after 6528 LBFGS steps Proposed step size: 0.0000296930 New energy: -10089.7042421093 LBFGS step = 0.000029693 Function value and RMS = -10089.7042421093 0.0000187251 after 6529 LBFGS steps Proposed step size: 0.0000355636 New energy: -10089.7042422146 LBFGS step = 0.000035564 Function value and RMS = -10089.7042422146 0.0000270399 after 6530 LBFGS steps Proposed step size: 0.0000128550 New energy: -10089.7042421438 LBFGS step = 0.000012855 Function value and RMS = -10089.7042421438 0.0000182278 after 6531 LBFGS steps Proposed step size: 0.0000106195 New energy: -10089.7042421354 LBFGS step = 0.000010619 Function value and RMS = -10089.7042421354 0.0000162655 after 6532 LBFGS steps Proposed step size: 0.0000339960 New energy: -10089.7042420786 LBFGS step = 0.000033996 Function value and RMS = -10089.7042420786 0.0000191797 after 6533 LBFGS steps Proposed step size: 0.0000512695 New energy: -10089.7042422043 LBFGS step = 0.000051269 Function value and RMS = -10089.7042422043 0.0000422684 after 6534 LBFGS steps Proposed step size: 0.0000087930 New energy: -10089.7042420972 LBFGS step = 0.000008793 Function value and RMS = -10089.7042420972 0.0000163580 after 6535 LBFGS steps Proposed step size: 0.0000121028 New energy: -10089.7042421279 LBFGS step = 0.000012103 Function value and RMS = -10089.7042421279 0.0000126761 after 6536 LBFGS steps Proposed step size: 0.0000223683 New energy: -10089.7042420646 LBFGS step = 0.000022368 Function value and RMS = -10089.7042420646 0.0000160947 after 6537 LBFGS steps Proposed step size: 0.0000360279 New energy: -10089.7042421615 LBFGS step = 0.000036028 Function value and RMS = -10089.7042421615 0.0000253599 after 6538 LBFGS steps Proposed step size: 0.0000492476 New energy: -10089.7042421279 LBFGS step = 0.000049248 Function value and RMS = -10089.7042421279 0.0000188909 after 6539 LBFGS steps Proposed step size: 0.0000123867 New energy: -10089.7042421307 LBFGS step = 0.000012387 Function value and RMS = -10089.7042421307 0.0000135766 after 6540 LBFGS steps Proposed step size: 0.0000194827 New energy: -10089.7042421903 LBFGS step = 0.000019483 Function value and RMS = -10089.7042421903 0.0000198110 after 6541 LBFGS steps Proposed step size: 0.0000250697 New energy: -10089.7042420860 LBFGS step = 0.000025070 Function value and RMS = -10089.7042420860 0.0000249455 after 6542 LBFGS steps Proposed step size: 0.0000247493 New energy: -10089.7042421298 LBFGS step = 0.000024749 Function value and RMS = -10089.7042421298 0.0000195055 after 6543 LBFGS steps Proposed step size: 0.0000646232 New energy: -10089.7042421121 LBFGS step = 0.000064623 Function value and RMS = -10089.7042421121 0.0000277107 after 6544 LBFGS steps Proposed step size: 0.0000376866 New energy: -10089.7042421484 LBFGS step = 0.000037687 Function value and RMS = -10089.7042421484 0.0000268395 after 6545 LBFGS steps Proposed step size: 0.0000018522 New energy: -10089.7042421149 LBFGS step = 0.000001852 Function value and RMS = -10089.7042421149 0.0000179815 after 6546 LBFGS steps Proposed step size: 0.0000178068 New energy: -10089.7042421233 LBFGS step = 0.000017807 Function value and RMS = -10089.7042421233 0.0000160355 after 6547 LBFGS steps Proposed step size: 0.0000283788 New energy: -10089.7042421158 LBFGS step = 0.000028379 Function value and RMS = -10089.7042421158 0.0000198408 after 6548 LBFGS steps Proposed step size: 0.0000882367 New energy: -10089.7042421047 LBFGS step = 0.000088237 Function value and RMS = -10089.7042421047 0.0000487704 after 6549 LBFGS steps Proposed step size: 0.0000216697 New energy: -10089.7042421410 LBFGS step = 0.000021670 Function value and RMS = -10089.7042421410 0.0000170062 after 6550 LBFGS steps Proposed step size: 0.0000091378 New energy: -10089.7042420860 LBFGS step = 0.000009138 Function value and RMS = -10089.7042420860 0.0000155163 after 6551 LBFGS steps Proposed step size: 0.0000271521 New energy: -10089.7042420646 LBFGS step = 0.000027152 Function value and RMS = -10089.7042420646 0.0000197665 after 6552 LBFGS steps Proposed step size: 0.0000557190 New energy: -10089.7042421931 LBFGS step = 0.000055719 Function value and RMS = -10089.7042421931 0.0000542560 after 6553 LBFGS steps Proposed step size: 0.0000026606 New energy: -10089.7042421596 LBFGS step = 0.000002661 Function value and RMS = -10089.7042421596 0.0000193442 after 6554 LBFGS steps Proposed step size: 0.0000115751 New energy: -10089.7042421391 LBFGS step = 0.000011575 Function value and RMS = -10089.7042421391 0.0000133439 after 6555 LBFGS steps Proposed step size: 0.0000265223 New energy: -10089.7042421745 LBFGS step = 0.000026522 Function value and RMS = -10089.7042421745 0.0000177409 after 6556 LBFGS steps Proposed step size: 0.0000351009 New energy: -10089.7042421857 LBFGS step = 0.000035101 Function value and RMS = -10089.7042421857 0.0000194668 after 6557 LBFGS steps Proposed step size: 0.0001025991 New energy: -10089.7042421056 LBFGS step = 0.000102599 Function value and RMS = -10089.7042421056 0.0000940224 after 6558 LBFGS steps Proposed step size: 0.0000148258 New energy: -10089.7042421410 LBFGS step = 0.000014826 Function value and RMS = -10089.7042421410 0.0000183613 after 6559 LBFGS steps Proposed step size: 0.0000014287 New energy: -10089.7042421894 LBFGS step = 0.000001429 Function value and RMS = -10089.7042421894 0.0000129809 after 6560 LBFGS steps Proposed step size: 0.0000259444 New energy: -10089.7042421922 LBFGS step = 0.000025944 Function value and RMS = -10089.7042421922 0.0000161745 after 6561 LBFGS steps Proposed step size: 0.0000381932 New energy: -10089.7042421224 LBFGS step = 0.000038193 Function value and RMS = -10089.7042421224 0.0000211655 after 6562 LBFGS steps Proposed step size: 0.0000964899 New energy: -10089.7042421447 LBFGS step = 0.000096490 Function value and RMS = -10089.7042421447 0.0000486372 after 6563 LBFGS steps Proposed step size: 0.0000128925 New energy: -10089.7042421801 LBFGS step = 0.000012892 Function value and RMS = -10089.7042421801 0.0000140893 after 6564 LBFGS steps Proposed step size: 0.0000013620 New energy: -10089.7042421056 LBFGS step = 0.000001362 Function value and RMS = -10089.7042421056 0.0000133968 after 6565 LBFGS steps Proposed step size: 0.0000175727 New energy: -10089.7042421335 LBFGS step = 0.000017573 Function value and RMS = -10089.7042421335 0.0000179920 after 6566 LBFGS steps Proposed step size: 0.0000390394 New energy: -10089.7042421494 LBFGS step = 0.000039039 Function value and RMS = -10089.7042421494 0.0000431461 after 6567 LBFGS steps Proposed step size: 0.0000239848 New energy: -10089.7042421624 LBFGS step = 0.000023985 Function value and RMS = -10089.7042421624 0.0000179194 after 6568 LBFGS steps Proposed step size: 0.0000256771 New energy: -10089.7042421680 LBFGS step = 0.000025677 Function value and RMS = -10089.7042421680 0.0000138439 after 6569 LBFGS steps Proposed step size: 0.0000317855 New energy: -10089.7042421699 LBFGS step = 0.000031786 Function value and RMS = -10089.7042421699 0.0000173816 after 6570 LBFGS steps Proposed step size: 0.0000466335 New energy: -10089.7042421680 LBFGS step = 0.000046633 Function value and RMS = -10089.7042421680 0.0000217778 after 6571 LBFGS steps Proposed step size: 0.0000887347 New energy: -10089.7042421717 LBFGS step = 0.000088735 Function value and RMS = -10089.7042421717 0.0000543917 after 6572 LBFGS steps Proposed step size: 0.0000201328 New energy: -10089.7042420637 LBFGS step = 0.000020133 Function value and RMS = -10089.7042420637 0.0000152989 after 6573 LBFGS steps Proposed step size: 0.0000057552 New energy: -10089.7042421279 LBFGS step = 0.000005755 Function value and RMS = -10089.7042421279 0.0000135040 after 6574 LBFGS steps Proposed step size: 0.0000109252 New energy: -10089.7042422146 LBFGS step = 0.000010925 Function value and RMS = -10089.7042422146 0.0000185830 after 6575 LBFGS steps Proposed step size: 0.0000406301 New energy: -10089.7042421708 LBFGS step = 0.000040630 Function value and RMS = -10089.7042421708 0.0000288315 after 6576 LBFGS steps Proposed step size: 0.0000668847 New energy: -10089.7042421335 LBFGS step = 0.000066885 Function value and RMS = -10089.7042421335 0.0000225835 after 6577 LBFGS steps Proposed step size: 0.0000291884 New energy: -10089.7042421661 LBFGS step = 0.000029188 Function value and RMS = -10089.7042421661 0.0000143730 after 6578 LBFGS steps Proposed step size: 0.0000476865 New energy: -10089.7042421326 LBFGS step = 0.000047686 Function value and RMS = -10089.7042421326 0.0000198823 after 6579 LBFGS steps Proposed step size: 0.0000312511 New energy: -10089.7042421494 LBFGS step = 0.000031251 Function value and RMS = -10089.7042421494 0.0000264139 after 6580 LBFGS steps Proposed step size: 0.0000291105 New energy: -10089.7042421633 LBFGS step = 0.000029111 Function value and RMS = -10089.7042421633 0.0000201829 after 6581 LBFGS steps Proposed step size: 0.0000460324 New energy: -10089.7042421401 LBFGS step = 0.000046032 Function value and RMS = -10089.7042421401 0.0000291787 after 6582 LBFGS steps Proposed step size: 0.0000249710 New energy: -10089.7042421289 LBFGS step = 0.000024971 Function value and RMS = -10089.7042421289 0.0000214904 after 6583 LBFGS steps Proposed step size: 0.0000027405 New energy: -10089.7042421382 LBFGS step = 0.000002740 Function value and RMS = -10089.7042421382 0.0000177404 after 6584 LBFGS steps Proposed step size: 0.0000429648 New energy: -10089.7042421941 LBFGS step = 0.000042965 Function value and RMS = -10089.7042421941 0.0000281538 after 6585 LBFGS steps Proposed step size: 0.0000558100 New energy: -10089.7042421773 LBFGS step = 0.000055810 Function value and RMS = -10089.7042421773 0.0000316080 after 6586 LBFGS steps Proposed step size: 0.0000072571 New energy: -10089.7042421736 LBFGS step = 0.000007257 Function value and RMS = -10089.7042421736 0.0000177292 after 6587 LBFGS steps Proposed step size: 0.0000321355 New energy: -10089.7042421289 LBFGS step = 0.000032135 Function value and RMS = -10089.7042421289 0.0000140867 after 6588 LBFGS steps Proposed step size: 0.0000341097 New energy: -10089.7042422611 LBFGS step = 0.000034110 Function value and RMS = -10089.7042422611 0.0000177696 after 6589 LBFGS steps Proposed step size: 0.0000532325 New energy: -10089.7042421680 LBFGS step = 0.000053233 Function value and RMS = -10089.7042421680 0.0000267604 after 6590 LBFGS steps Proposed step size: 0.0000888161 New energy: -10089.7042421885 LBFGS step = 0.000088816 Function value and RMS = -10089.7042421885 0.0000384660 after 6591 LBFGS steps Proposed step size: 0.0000212282 New energy: -10089.7042421987 LBFGS step = 0.000021228 Function value and RMS = -10089.7042421987 0.0000139265 after 6592 LBFGS steps Proposed step size: 0.0000058388 New energy: -10089.7042422313 LBFGS step = 0.000005839 Function value and RMS = -10089.7042422313 0.0000148912 after 6593 LBFGS steps Proposed step size: 0.0000168958 New energy: -10089.7042421708 LBFGS step = 0.000016896 Function value and RMS = -10089.7042421708 0.0000196877 after 6594 LBFGS steps Proposed step size: 0.0000521980 New energy: -10089.7042422099 LBFGS step = 0.000052198 Function value and RMS = -10089.7042422099 0.0000451817 after 6595 LBFGS steps Proposed step size: 0.0000483242 New energy: -10089.7042421196 LBFGS step = 0.000048324 Function value and RMS = -10089.7042421196 0.0000195787 after 6596 LBFGS steps Proposed step size: 0.0000384501 New energy: -10089.7042421950 LBFGS step = 0.000038450 Function value and RMS = -10089.7042421950 0.0000146142 after 6597 LBFGS steps Proposed step size: 0.0000428236 New energy: -10089.7042422695 LBFGS step = 0.000042824 Function value and RMS = -10089.7042422695 0.0000184347 after 6598 LBFGS steps Proposed step size: 0.0000514409 New energy: -10089.7042421624 LBFGS step = 0.000051441 Function value and RMS = -10089.7042421624 0.0000304623 after 6599 LBFGS steps Proposed step size: 0.0000292373 New energy: -10089.7042422406 LBFGS step = 0.000029237 Function value and RMS = -10089.7042422406 0.0000192212 after 6600 LBFGS steps Proposed step size: 0.0000123454 New energy: -10089.7042421950 LBFGS step = 0.000012345 Function value and RMS = -10089.7042421950 0.0000152375 after 6601 LBFGS steps Proposed step size: 0.0000170932 New energy: -10089.7042421680 LBFGS step = 0.000017093 Function value and RMS = -10089.7042421680 0.0000262918 after 6602 LBFGS steps Proposed step size: 0.0000166733 New energy: -10089.7042422164 LBFGS step = 0.000016673 Function value and RMS = -10089.7042422164 0.0000192476 after 6603 LBFGS steps Proposed step size: 0.0000341453 New energy: -10089.7042422611 LBFGS step = 0.000034145 Function value and RMS = -10089.7042422611 0.0000174745 after 6604 LBFGS steps Proposed step size: 0.0000637173 New energy: -10089.7042421987 LBFGS step = 0.000063717 Function value and RMS = -10089.7042421987 0.0000239824 after 6605 LBFGS steps Proposed step size: 0.0000650865 New energy: -10089.7042421540 LBFGS step = 0.000065086 Function value and RMS = -10089.7042421540 0.0000273835 after 6606 LBFGS steps Proposed step size: 0.0000113326 New energy: -10089.7042422183 LBFGS step = 0.000011333 Function value and RMS = -10089.7042422183 0.0000177567 after 6607 LBFGS steps Proposed step size: 0.0000257451 New energy: -10089.7042422444 LBFGS step = 0.000025745 Function value and RMS = -10089.7042422444 0.0000175907 after 6608 LBFGS steps Proposed step size: 0.0000239319 New energy: -10089.7042422090 LBFGS step = 0.000023932 Function value and RMS = -10089.7042422090 0.0000209128 after 6609 LBFGS steps Proposed step size: 0.0000587113 New energy: -10089.7042422090 LBFGS step = 0.000058711 Function value and RMS = -10089.7042422090 0.0000244254 after 6610 LBFGS steps Proposed step size: 0.0000338284 New energy: -10089.7042421950 LBFGS step = 0.000033828 Function value and RMS = -10089.7042421950 0.0000204322 after 6611 LBFGS steps Proposed step size: 0.0000263033 New energy: -10089.7042422090 LBFGS step = 0.000026303 Function value and RMS = -10089.7042422090 0.0000184795 after 6612 LBFGS steps Proposed step size: 0.0000363642 New energy: -10089.7042421829 LBFGS step = 0.000036364 Function value and RMS = -10089.7042421829 0.0000208015 after 6613 LBFGS steps Proposed step size: 0.0000442245 New energy: -10089.7042421848 LBFGS step = 0.000044225 Function value and RMS = -10089.7042421848 0.0000230646 after 6614 LBFGS steps Proposed step size: 0.0000262922 New energy: -10089.7042421643 LBFGS step = 0.000026292 Function value and RMS = -10089.7042421643 0.0000176294 after 6615 LBFGS steps Proposed step size: 0.0000344637 New energy: -10089.7042422118 LBFGS step = 0.000034464 Function value and RMS = -10089.7042422118 0.0000178998 after 6616 LBFGS steps Proposed step size: 0.0000285736 New energy: -10089.7042421782 LBFGS step = 0.000028574 Function value and RMS = -10089.7042421782 0.0000251582 after 6617 LBFGS steps Proposed step size: 0.0000242405 New energy: -10089.7042422295 LBFGS step = 0.000024241 Function value and RMS = -10089.7042422295 0.0000173240 after 6618 LBFGS steps Proposed step size: 0.0000393187 New energy: -10089.7042421624 LBFGS step = 0.000039319 Function value and RMS = -10089.7042421624 0.0000174526 after 6619 LBFGS steps Proposed step size: 0.0000303469 New energy: -10089.7042422304 LBFGS step = 0.000030347 Function value and RMS = -10089.7042422304 0.0000251598 after 6620 LBFGS steps Proposed step size: 0.0000219188 New energy: -10089.7042422267 LBFGS step = 0.000021919 Function value and RMS = -10089.7042422267 0.0000173700 after 6621 LBFGS steps Proposed step size: 0.0000394498 New energy: -10089.7042422257 LBFGS step = 0.000039450 Function value and RMS = -10089.7042422257 0.0000155752 after 6622 LBFGS steps Proposed step size: 0.0000290606 New energy: -10089.7042422444 LBFGS step = 0.000029061 Function value and RMS = -10089.7042422444 0.0000226813 after 6623 LBFGS steps Proposed step size: 0.0000260811 New energy: -10089.7042421820 LBFGS step = 0.000026081 Function value and RMS = -10089.7042421820 0.0000174592 after 6624 LBFGS steps Proposed step size: 0.0000345456 New energy: -10089.7042422211 LBFGS step = 0.000034546 Function value and RMS = -10089.7042422211 0.0000191337 after 6625 LBFGS steps Proposed step size: 0.0000296498 New energy: -10089.7042422360 LBFGS step = 0.000029650 Function value and RMS = -10089.7042422360 0.0000232797 after 6626 LBFGS steps Proposed step size: 0.0000082414 New energy: -10089.7042421754 LBFGS step = 0.000008241 Function value and RMS = -10089.7042421754 0.0000167968 after 6627 LBFGS steps Proposed step size: 0.0000218290 New energy: -10089.7042422043 LBFGS step = 0.000021829 Function value and RMS = -10089.7042422043 0.0000163899 after 6628 LBFGS steps Proposed step size: 0.0000256743 New energy: -10089.7042422872 LBFGS step = 0.000025674 Function value and RMS = -10089.7042422872 0.0000219639 after 6629 LBFGS steps Proposed step size: 0.0000284798 New energy: -10089.7042421885 LBFGS step = 0.000028480 Function value and RMS = -10089.7042421885 0.0000181423 after 6630 LBFGS steps Proposed step size: 0.0000620053 New energy: -10089.7042421941 LBFGS step = 0.000062005 Function value and RMS = -10089.7042421941 0.0000285632 after 6631 LBFGS steps Proposed step size: 0.0000299831 New energy: -10089.7042422146 LBFGS step = 0.000029983 Function value and RMS = -10089.7042422146 0.0000187831 after 6632 LBFGS steps Proposed step size: 0.0000057860 New energy: -10089.7042422965 LBFGS step = 0.000005786 Function value and RMS = -10089.7042422965 0.0000164357 after 6633 LBFGS steps Proposed step size: 0.0000355074 New energy: -10089.7042422285 LBFGS step = 0.000035507 Function value and RMS = -10089.7042422285 0.0000279849 after 6634 LBFGS steps Proposed step size: 0.0000410870 New energy: -10089.7042421987 LBFGS step = 0.000041087 Function value and RMS = -10089.7042421987 0.0000253449 after 6635 LBFGS steps Proposed step size: 0.0000103475 New energy: -10089.7042422080 LBFGS step = 0.000010348 Function value and RMS = -10089.7042422080 0.0000168689 after 6636 LBFGS steps Proposed step size: 0.0000477275 New energy: -10089.7042423040 LBFGS step = 0.000047727 Function value and RMS = -10089.7042423040 0.0000141063 after 6637 LBFGS steps Proposed step size: 0.0000348213 New energy: -10089.7042422444 LBFGS step = 0.000034821 Function value and RMS = -10089.7042422444 0.0000200138 after 6638 LBFGS steps Proposed step size: 0.0000517239 New energy: -10089.7042422229 LBFGS step = 0.000051724 Function value and RMS = -10089.7042422229 0.0000166950 after 6639 LBFGS steps Proposed step size: 0.0000451588 New energy: -10089.7042421931 LBFGS step = 0.000045159 Function value and RMS = -10089.7042421931 0.0000249141 after 6640 LBFGS steps Proposed step size: 0.0000353521 New energy: -10089.7042422388 LBFGS step = 0.000035352 Function value and RMS = -10089.7042422388 0.0000169533 after 6641 LBFGS steps Proposed step size: 0.0000061787 New energy: -10089.7042422369 LBFGS step = 0.000006179 Function value and RMS = -10089.7042422369 0.0000142983 after 6642 LBFGS steps Proposed step size: 0.0000143942 New energy: -10089.7042421792 LBFGS step = 0.000014394 Function value and RMS = -10089.7042421792 0.0000170195 after 6643 LBFGS steps Proposed step size: 0.0000396312 New energy: -10089.7042422444 LBFGS step = 0.000039631 Function value and RMS = -10089.7042422444 0.0000245243 after 6644 LBFGS steps Proposed step size: 0.0000213607 New energy: -10089.7042422108 LBFGS step = 0.000021361 Function value and RMS = -10089.7042422108 0.0000153462 after 6645 LBFGS steps Proposed step size: 0.0000377372 New energy: -10089.7042422611 LBFGS step = 0.000037737 Function value and RMS = -10089.7042422611 0.0000131309 after 6646 LBFGS steps Proposed step size: 0.0000226650 New energy: -10089.7042422257 LBFGS step = 0.000022665 Function value and RMS = -10089.7042422257 0.0000161135 after 6647 LBFGS steps Proposed step size: 0.0000411184 New energy: -10089.7042422285 LBFGS step = 0.000041118 Function value and RMS = -10089.7042422285 0.0000183908 after 6648 LBFGS steps Proposed step size: 0.0000163078 New energy: -10089.7042421894 LBFGS step = 0.000016308 Function value and RMS = -10089.7042421894 0.0000229581 after 6649 LBFGS steps Proposed step size: 0.0000018335 New energy: -10089.7042422500 LBFGS step = 0.000001834 Function value and RMS = -10089.7042422500 0.0000149257 after 6650 LBFGS steps Proposed step size: 0.0000159946 New energy: -10089.7042422341 LBFGS step = 0.000015995 Function value and RMS = -10089.7042422341 0.0000139821 after 6651 LBFGS steps Proposed step size: 0.0000312879 New energy: -10089.7042422453 LBFGS step = 0.000031288 Function value and RMS = -10089.7042422453 0.0000189099 after 6652 LBFGS steps Proposed step size: 0.0000574177 New energy: -10089.7042422770 LBFGS step = 0.000057418 Function value and RMS = -10089.7042422770 0.0000187831 after 6653 LBFGS steps Proposed step size: 0.0000398179 New energy: -10089.7042422332 LBFGS step = 0.000039818 Function value and RMS = -10089.7042422332 0.0000184807 after 6654 LBFGS steps Proposed step size: 0.0000242029 New energy: -10089.7042422649 LBFGS step = 0.000024203 Function value and RMS = -10089.7042422649 0.0000147947 after 6655 LBFGS steps Proposed step size: 0.0000188645 New energy: -10089.7042422369 LBFGS step = 0.000018864 Function value and RMS = -10089.7042422369 0.0000168759 after 6656 LBFGS steps Proposed step size: 0.0000286995 New energy: -10089.7042422295 LBFGS step = 0.000028700 Function value and RMS = -10089.7042422295 0.0000250623 after 6657 LBFGS steps Proposed step size: 0.0000199492 New energy: -10089.7042422472 LBFGS step = 0.000019949 Function value and RMS = -10089.7042422472 0.0000150094 after 6658 LBFGS steps Proposed step size: 0.0000322686 New energy: -10089.7042421941 LBFGS step = 0.000032269 Function value and RMS = -10089.7042421941 0.0000149054 after 6659 LBFGS steps Proposed step size: 0.0000352853 New energy: -10089.7042423086 LBFGS step = 0.000035285 Function value and RMS = -10089.7042423086 0.0000191703 after 6660 LBFGS steps Proposed step size: 0.0000683904 New energy: -10089.7042422956 LBFGS step = 0.000068390 Function value and RMS = -10089.7042422956 0.0000240201 after 6661 LBFGS steps Proposed step size: 0.0000269459 New energy: -10089.7042422751 LBFGS step = 0.000026946 Function value and RMS = -10089.7042422751 0.0000173798 after 6662 LBFGS steps Proposed step size: 0.0000124788 New energy: -10089.7042422788 LBFGS step = 0.000012479 Function value and RMS = -10089.7042422788 0.0000153296 after 6663 LBFGS steps Proposed step size: 0.0000162459 New energy: -10089.7042421922 LBFGS step = 0.000016246 Function value and RMS = -10089.7042421922 0.0000176435 after 6664 LBFGS steps Proposed step size: 0.0000334875 New energy: -10089.7042422751 LBFGS step = 0.000033487 Function value and RMS = -10089.7042422751 0.0000300325 after 6665 LBFGS steps Proposed step size: 0.0000177543 New energy: -10089.7042423133 LBFGS step = 0.000017754 Function value and RMS = -10089.7042423133 0.0000147419 after 6666 LBFGS steps Proposed step size: 0.0000208677 New energy: -10089.7042422416 LBFGS step = 0.000020868 Function value and RMS = -10089.7042422416 0.0000133005 after 6667 LBFGS steps Proposed step size: 0.0000220100 New energy: -10089.7042423058 LBFGS step = 0.000022010 Function value and RMS = -10089.7042423058 0.0000158381 after 6668 LBFGS steps Proposed step size: 0.0000482322 New energy: -10089.7042422509 LBFGS step = 0.000048232 Function value and RMS = -10089.7042422509 0.0000354239 after 6669 LBFGS steps Proposed step size: 0.0000136247 New energy: -10089.7042422481 LBFGS step = 0.000013625 Function value and RMS = -10089.7042422481 0.0000149962 after 6670 LBFGS steps Proposed step size: 0.0000059980 New energy: -10089.7042422425 LBFGS step = 0.000005998 Function value and RMS = -10089.7042422425 0.0000129822 after 6671 LBFGS steps Proposed step size: 0.0000146651 New energy: -10089.7042423198 LBFGS step = 0.000014665 Function value and RMS = -10089.7042423198 0.0000158628 after 6672 LBFGS steps Proposed step size: 0.0000369083 New energy: -10089.7042422015 LBFGS step = 0.000036908 Function value and RMS = -10089.7042422015 0.0000259573 after 6673 LBFGS steps Proposed step size: 0.0000460069 New energy: -10089.7042422518 LBFGS step = 0.000046007 Function value and RMS = -10089.7042422518 0.0000166901 after 6674 LBFGS steps Proposed step size: 0.0000219033 New energy: -10089.7042422909 LBFGS step = 0.000021903 Function value and RMS = -10089.7042422909 0.0000124971 after 6675 LBFGS steps Proposed step size: 0.0000355948 New energy: -10089.7042422267 LBFGS step = 0.000035595 Function value and RMS = -10089.7042422267 0.0000201952 after 6676 LBFGS steps Proposed step size: 0.0000262934 New energy: -10089.7042422639 LBFGS step = 0.000026293 Function value and RMS = -10089.7042422639 0.0000229753 after 6677 LBFGS steps Proposed step size: 0.0000090975 New energy: -10089.7042422695 LBFGS step = 0.000009098 Function value and RMS = -10089.7042422695 0.0000165046 after 6678 LBFGS steps Proposed step size: 0.0000315285 New energy: -10089.7042423151 LBFGS step = 0.000031528 Function value and RMS = -10089.7042423151 0.0000165693 after 6679 LBFGS steps Proposed step size: 0.0000203111 New energy: -10089.7042422472 LBFGS step = 0.000020311 Function value and RMS = -10089.7042422472 0.0000185564 after 6680 LBFGS steps Proposed step size: 0.0000180552 New energy: -10089.7042422369 LBFGS step = 0.000018055 Function value and RMS = -10089.7042422369 0.0000167862 after 6681 LBFGS steps Proposed step size: 0.0000731635 New energy: -10089.7042423282 LBFGS step = 0.000073164 Function value and RMS = -10089.7042423282 0.0000397676 after 6682 LBFGS steps Proposed step size: 0.0000184828 New energy: -10089.7042422295 LBFGS step = 0.000018483 Function value and RMS = -10089.7042422295 0.0000164581 after 6683 LBFGS steps Proposed step size: 0.0000076925 New energy: -10089.7042422453 LBFGS step = 0.000007692 Function value and RMS = -10089.7042422453 0.0000123454 after 6684 LBFGS steps Proposed step size: 0.0000087142 New energy: -10089.7042423598 LBFGS step = 0.000008714 Function value and RMS = -10089.7042423598 0.0000140334 after 6685 LBFGS steps Proposed step size: 0.0000485736 New energy: -10089.7042422350 LBFGS step = 0.000048574 Function value and RMS = -10089.7042422350 0.0000373088 after 6686 LBFGS steps Proposed step size: 0.0000062822 New energy: -10089.7042422602 LBFGS step = 0.000006282 Function value and RMS = -10089.7042422602 0.0000146753 after 6687 LBFGS steps Proposed step size: 0.0000199240 New energy: -10089.7042422621 LBFGS step = 0.000019924 Function value and RMS = -10089.7042422621 0.0000108538 after 6688 LBFGS steps Proposed step size: 0.0000334828 New energy: -10089.7042422472 LBFGS step = 0.000033483 Function value and RMS = -10089.7042422472 0.0000152054 after 6689 LBFGS steps Proposed step size: 0.0000349076 New energy: -10089.7042422760 LBFGS step = 0.000034908 Function value and RMS = -10089.7042422760 0.0000171014 after 6690 LBFGS steps Proposed step size: 0.0000666185 New energy: -10089.7042423049 LBFGS step = 0.000066618 Function value and RMS = -10089.7042423049 0.0000476085 after 6691 LBFGS steps Proposed step size: 0.0000158976 New energy: -10089.7042423030 LBFGS step = 0.000015898 Function value and RMS = -10089.7042423030 0.0000152614 after 6692 LBFGS steps Proposed step size: 0.0000041944 New energy: -10089.7042422593 LBFGS step = 0.000004194 Function value and RMS = -10089.7042422593 0.0000104907 after 6693 LBFGS steps Proposed step size: 0.0000080419 New energy: -10089.7042422788 LBFGS step = 0.000008042 Function value and RMS = -10089.7042422788 0.0000137828 after 6694 LBFGS steps Proposed step size: 0.0000264580 New energy: -10089.7042423021 LBFGS step = 0.000026458 Function value and RMS = -10089.7042423021 0.0000198203 after 6695 LBFGS steps Proposed step size: 0.0000648010 New energy: -10089.7042422723 LBFGS step = 0.000064801 Function value and RMS = -10089.7042422723 0.0000266548 after 6696 LBFGS steps Proposed step size: 0.0000176426 New energy: -10089.7042423002 LBFGS step = 0.000017643 Function value and RMS = -10089.7042423002 0.0000129501 after 6697 LBFGS steps Proposed step size: 0.0000167973 New energy: -10089.7042422881 LBFGS step = 0.000016797 Function value and RMS = -10089.7042422881 0.0000133278 after 6698 LBFGS steps Proposed step size: 0.0000231841 New energy: -10089.7042423207 LBFGS step = 0.000023184 Function value and RMS = -10089.7042423207 0.0000168825 after 6699 LBFGS steps Proposed step size: 0.0000409382 New energy: -10089.7042422919 LBFGS step = 0.000040938 Function value and RMS = -10089.7042422919 0.0000252910 after 6700 LBFGS steps Proposed step size: 0.0000109672 New energy: -10089.7042423552 LBFGS step = 0.000010967 Function value and RMS = -10089.7042423552 0.0000126469 after 6701 LBFGS steps Proposed step size: 0.0000072520 New energy: -10089.7042423468 LBFGS step = 0.000007252 Function value and RMS = -10089.7042423468 0.0000129377 after 6702 LBFGS steps Proposed step size: 0.0000132479 New energy: -10089.7042423058 LBFGS step = 0.000013248 Function value and RMS = -10089.7042423058 0.0000154523 after 6703 LBFGS steps Proposed step size: 0.0000472641 New energy: -10089.7042423217 LBFGS step = 0.000047264 Function value and RMS = -10089.7042423217 0.0000376597 after 6704 LBFGS steps Proposed step size: 0.0000151968 New energy: -10089.7042423468 LBFGS step = 0.000015197 Function value and RMS = -10089.7042423468 0.0000143933 after 6705 LBFGS steps Proposed step size: 0.0000126063 New energy: -10089.7042422621 LBFGS step = 0.000012606 Function value and RMS = -10089.7042422621 0.0000117132 after 6706 LBFGS steps Proposed step size: 0.0000240458 New energy: -10089.7042422835 LBFGS step = 0.000024046 Function value and RMS = -10089.7042422835 0.0000147251 after 6707 LBFGS steps Proposed step size: 0.0000333966 New energy: -10089.7042422816 LBFGS step = 0.000033397 Function value and RMS = -10089.7042422816 0.0000185768 after 6708 LBFGS steps Proposed step size: 0.0000670448 New energy: -10089.7042423720 LBFGS step = 0.000067045 Function value and RMS = -10089.7042423720 0.0000362766 after 6709 LBFGS steps Proposed step size: 0.0000038190 New energy: -10089.7042423273 LBFGS step = 0.000003819 Function value and RMS = -10089.7042423273 0.0000127691 after 6710 LBFGS steps Proposed step size: 0.0000033466 New energy: -10089.7042423021 LBFGS step = 0.000003347 Function value and RMS = -10089.7042423021 0.0000123264 after 6711 LBFGS steps Proposed step size: 0.0000106795 New energy: -10089.7042423096 LBFGS step = 0.000010679 Function value and RMS = -10089.7042423096 0.0000161803 after 6712 LBFGS steps Proposed step size: 0.0000310227 New energy: -10089.7042421913 LBFGS step = 0.000031023 Function value and RMS = -10089.7042421913 0.0000241508 after 6713 LBFGS steps Proposed step size: 0.0000437463 New energy: -10089.7042422518 LBFGS step = 0.000043746 Function value and RMS = -10089.7042422518 0.0000175360 after 6714 LBFGS steps Proposed step size: 0.0000181638 New energy: -10089.7042423347 LBFGS step = 0.000018164 Function value and RMS = -10089.7042423347 0.0000119032 after 6715 LBFGS steps Proposed step size: 0.0000280745 New energy: -10089.7042423328 LBFGS step = 0.000028074 Function value and RMS = -10089.7042423328 0.0000179875 after 6716 LBFGS steps Proposed step size: 0.0000176461 New energy: -10089.7042422732 LBFGS step = 0.000017646 Function value and RMS = -10089.7042422732 0.0000169177 after 6717 LBFGS steps Proposed step size: 0.0000240721 New energy: -10089.7042422509 LBFGS step = 0.000024072 Function value and RMS = -10089.7042422509 0.0000152892 after 6718 LBFGS steps Proposed step size: 0.0000394443 New energy: -10089.7042422900 LBFGS step = 0.000039444 Function value and RMS = -10089.7042422900 0.0000340984 after 6719 LBFGS steps Proposed step size: 0.0000108508 New energy: -10089.7042423273 LBFGS step = 0.000010851 Function value and RMS = -10089.7042423273 0.0000147840 after 6720 LBFGS steps Proposed step size: 0.0000034446 New energy: -10089.7042422844 LBFGS step = 0.000003445 Function value and RMS = -10089.7042422844 0.0000136075 after 6721 LBFGS steps Proposed step size: 0.0000251094 New energy: -10089.7042423738 LBFGS step = 0.000025109 Function value and RMS = -10089.7042423738 0.0000164304 after 6722 LBFGS steps Proposed step size: 0.0000398139 New energy: -10089.7042423729 LBFGS step = 0.000039814 Function value and RMS = -10089.7042423729 0.0000312943 after 6723 LBFGS steps Proposed step size: 0.0000289304 New energy: -10089.7042422462 LBFGS step = 0.000028930 Function value and RMS = -10089.7042422462 0.0000162043 after 6724 LBFGS steps Proposed step size: 0.0000300817 New energy: -10089.7042423096 LBFGS step = 0.000030082 Function value and RMS = -10089.7042423096 0.0000125007 after 6725 LBFGS steps Proposed step size: 0.0000262897 New energy: -10089.7042422853 LBFGS step = 0.000026290 Function value and RMS = -10089.7042422853 0.0000159451 after 6726 LBFGS steps Proposed step size: 0.0000406677 New energy: -10089.7042423142 LBFGS step = 0.000040668 Function value and RMS = -10089.7042423142 0.0000293926 after 6727 LBFGS steps Proposed step size: 0.0000123273 New energy: -10089.7042423273 LBFGS step = 0.000012327 Function value and RMS = -10089.7042423273 0.0000148967 after 6728 LBFGS steps Proposed step size: 0.0000074574 New energy: -10089.7042423552 LBFGS step = 0.000007457 Function value and RMS = -10089.7042423552 0.0000130482 after 6729 LBFGS steps Proposed step size: 0.0000173112 New energy: -10089.7042423608 LBFGS step = 0.000017311 Function value and RMS = -10089.7042423608 0.0000157695 after 6730 LBFGS steps Proposed step size: 0.0000438041 New energy: -10089.7042423068 LBFGS step = 0.000043804 Function value and RMS = -10089.7042423068 0.0000303002 after 6731 LBFGS steps Proposed step size: 0.0000314273 New energy: -10089.7042423375 LBFGS step = 0.000031427 Function value and RMS = -10089.7042423375 0.0000149488 after 6732 LBFGS steps Proposed step size: 0.0000223821 New energy: -10089.7042422611 LBFGS step = 0.000022382 Function value and RMS = -10089.7042422611 0.0000117642 after 6733 LBFGS steps Proposed step size: 0.0000267098 New energy: -10089.7042422714 LBFGS step = 0.000026710 Function value and RMS = -10089.7042422714 0.0000156433 after 6734 LBFGS steps Proposed step size: 0.0000335964 New energy: -10089.7042423273 LBFGS step = 0.000033596 Function value and RMS = -10089.7042423273 0.0000257618 after 6735 LBFGS steps Proposed step size: 0.0000112344 New energy: -10089.7042423822 LBFGS step = 0.000011234 Function value and RMS = -10089.7042423822 0.0000150294 after 6736 LBFGS steps Proposed step size: 0.0000166534 New energy: -10089.7042423449 LBFGS step = 0.000016653 Function value and RMS = -10089.7042423449 0.0000129674 after 6737 LBFGS steps Proposed step size: 0.0000164322 New energy: -10089.7042423040 LBFGS step = 0.000016432 Function value and RMS = -10089.7042423040 0.0000157874 after 6738 LBFGS steps Proposed step size: 0.0000460951 New energy: -10089.7042423291 LBFGS step = 0.000046095 Function value and RMS = -10089.7042423291 0.0000230783 after 6739 LBFGS steps Proposed step size: 0.0000229271 New energy: -10089.7042422984 LBFGS step = 0.000022927 Function value and RMS = -10089.7042422984 0.0000141675 after 6740 LBFGS steps Proposed step size: 0.0000186271 New energy: -10089.7042422835 LBFGS step = 0.000018627 Function value and RMS = -10089.7042422835 0.0000138725 after 6741 LBFGS steps Proposed step size: 0.0000226863 New energy: -10089.7042423384 LBFGS step = 0.000022686 Function value and RMS = -10089.7042423384 0.0000173943 after 6742 LBFGS steps Proposed step size: 0.0000388931 New energy: -10089.7042423654 LBFGS step = 0.000038893 Function value and RMS = -10089.7042423654 0.0000237573 after 6743 LBFGS steps Proposed step size: 0.0000094657 New energy: -10089.7042423328 LBFGS step = 0.000009466 Function value and RMS = -10089.7042423328 0.0000132942 after 6744 LBFGS steps Proposed step size: 0.0000124325 New energy: -10089.7042422667 LBFGS step = 0.000012432 Function value and RMS = -10089.7042422667 0.0000130554 after 6745 LBFGS steps Proposed step size: 0.0000151999 New energy: -10089.7042423142 LBFGS step = 0.000015200 Function value and RMS = -10089.7042423142 0.0000145070 after 6746 LBFGS steps Proposed step size: 0.0000556453 New energy: -10089.7042423319 LBFGS step = 0.000055645 Function value and RMS = -10089.7042423319 0.0000352025 after 6747 LBFGS steps Proposed step size: 0.0000049991 New energy: -10089.7042423384 LBFGS step = 0.000004999 Function value and RMS = -10089.7042423384 0.0000121444 after 6748 LBFGS steps Proposed step size: 0.0000050272 New energy: -10089.7042423422 LBFGS step = 0.000005027 Function value and RMS = -10089.7042423422 0.0000113136 after 6749 LBFGS steps Proposed step size: 0.0000185329 New energy: -10089.7042423403 LBFGS step = 0.000018533 Function value and RMS = -10089.7042423403 0.0000142119 after 6750 LBFGS steps Proposed step size: 0.0000365359 New energy: -10089.7042422742 LBFGS step = 0.000036536 Function value and RMS = -10089.7042422742 0.0000288859 after 6751 LBFGS steps Proposed step size: 0.0000350465 New energy: -10089.7042423217 LBFGS step = 0.000035046 Function value and RMS = -10089.7042423217 0.0000155897 after 6752 LBFGS steps Proposed step size: 0.0000235718 New energy: -10089.7042423133 LBFGS step = 0.000023572 Function value and RMS = -10089.7042423133 0.0000118019 after 6753 LBFGS steps Proposed step size: 0.0000281811 New energy: -10089.7042423664 LBFGS step = 0.000028181 Function value and RMS = -10089.7042423664 0.0000170251 after 6754 LBFGS steps Proposed step size: 0.0000321281 New energy: -10089.7042423086 LBFGS step = 0.000032128 Function value and RMS = -10089.7042423086 0.0000217177 after 6755 LBFGS steps Proposed step size: 0.0000198336 New energy: -10089.7042423449 LBFGS step = 0.000019834 Function value and RMS = -10089.7042423449 0.0000153912 after 6756 LBFGS steps Proposed step size: 0.0000345166 New energy: -10089.7042424018 LBFGS step = 0.000034517 Function value and RMS = -10089.7042424018 0.0000167655 after 6757 LBFGS steps Proposed step size: 0.0000232006 New energy: -10089.7042423747 LBFGS step = 0.000023201 Function value and RMS = -10089.7042423747 0.0000219637 after 6758 LBFGS steps Proposed step size: 0.0000104273 New energy: -10089.7042422565 LBFGS step = 0.000010427 Function value and RMS = -10089.7042422565 0.0000163796 after 6759 LBFGS steps Proposed step size: 0.0000443225 New energy: -10089.7042423515 LBFGS step = 0.000044322 Function value and RMS = -10089.7042423515 0.0000138623 after 6760 LBFGS steps Proposed step size: 0.0000262626 New energy: -10089.7042422974 LBFGS step = 0.000026263 Function value and RMS = -10089.7042422974 0.0000216379 after 6761 LBFGS steps Proposed step size: 0.0000167132 New energy: -10089.7042423226 LBFGS step = 0.000016713 Function value and RMS = -10089.7042423226 0.0000161017 after 6762 LBFGS steps Proposed step size: 0.0000449308 New energy: -10089.7042422891 LBFGS step = 0.000044931 Function value and RMS = -10089.7042422891 0.0000146539 after 6763 LBFGS steps Proposed step size: 0.0000275400 New energy: -10089.7042423049 LBFGS step = 0.000027540 Function value and RMS = -10089.7042423049 0.0000248396 after 6764 LBFGS steps Proposed step size: 0.0000090198 New energy: -10089.7042423710 LBFGS step = 0.000009020 Function value and RMS = -10089.7042423710 0.0000161720 after 6765 LBFGS steps Proposed step size: 0.0000238864 New energy: -10089.7042424157 LBFGS step = 0.000023886 Function value and RMS = -10089.7042424157 0.0000132318 after 6766 LBFGS steps Proposed step size: 0.0000230582 New energy: -10089.7042423952 LBFGS step = 0.000023058 Function value and RMS = -10089.7042423952 0.0000159407 after 6767 LBFGS steps Proposed step size: 0.0000644030 New energy: -10089.7042423030 LBFGS step = 0.000064403 Function value and RMS = -10089.7042423030 0.0000318140 after 6768 LBFGS steps Proposed step size: 0.0000190161 New energy: -10089.7042423692 LBFGS step = 0.000019016 Function value and RMS = -10089.7042423692 0.0000147606 after 6769 LBFGS steps Proposed step size: 0.0000066842 New energy: -10089.7042423412 LBFGS step = 0.000006684 Function value and RMS = -10089.7042423412 0.0000136695 after 6770 LBFGS steps Proposed step size: 0.0000222198 New energy: -10089.7042424157 LBFGS step = 0.000022220 Function value and RMS = -10089.7042424157 0.0000165064 after 6771 LBFGS steps Proposed step size: 0.0000453510 New energy: -10089.7042423142 LBFGS step = 0.000045351 Function value and RMS = -10089.7042423142 0.0000373331 after 6772 LBFGS steps Proposed step size: 0.0000126854 New energy: -10089.7042423636 LBFGS step = 0.000012685 Function value and RMS = -10089.7042423636 0.0000162575 after 6773 LBFGS steps Proposed step size: 0.0000193752 New energy: -10089.7042423673 LBFGS step = 0.000019375 Function value and RMS = -10089.7042423673 0.0000121946 after 6774 LBFGS steps Proposed step size: 0.0000265583 New energy: -10089.7042423645 LBFGS step = 0.000026558 Function value and RMS = -10089.7042423645 0.0000155033 after 6775 LBFGS steps Proposed step size: 0.0000405340 New energy: -10089.7042424157 LBFGS step = 0.000040534 Function value and RMS = -10089.7042424157 0.0000174897 after 6776 LBFGS steps Proposed step size: 0.0001025174 New energy: -10089.7042423422 LBFGS step = 0.000102517 Function value and RMS = -10089.7042423422 0.0000684556 after 6777 LBFGS steps Proposed step size: 0.0000284650 New energy: -10089.7042423896 LBFGS step = 0.000028465 Function value and RMS = -10089.7042423896 0.0000138836 after 6778 LBFGS steps Proposed step size: 0.0000028336 New energy: -10089.7042423375 LBFGS step = 0.000002834 Function value and RMS = -10089.7042423375 0.0000109932 after 6779 LBFGS steps Proposed step size: 0.0000163595 New energy: -10089.7042423300 LBFGS step = 0.000016359 Function value and RMS = -10089.7042423300 0.0000149841 after 6780 LBFGS steps Proposed step size: 0.0000350179 New energy: -10089.7042423291 LBFGS step = 0.000035018 Function value and RMS = -10089.7042423291 0.0000211005 after 6781 LBFGS steps Proposed step size: 0.0000790347 New energy: -10089.7042423422 LBFGS step = 0.000079035 Function value and RMS = -10089.7042423422 0.0000244424 after 6782 LBFGS steps Proposed step size: 0.0000133407 New energy: -10089.7042424167 LBFGS step = 0.000013341 Function value and RMS = -10089.7042424167 0.0000127438 after 6783 LBFGS steps Proposed step size: 0.0000161445 New energy: -10089.7042423701 LBFGS step = 0.000016145 Function value and RMS = -10089.7042423701 0.0000150124 after 6784 LBFGS steps Proposed step size: 0.0000241319 New energy: -10089.7042423878 LBFGS step = 0.000024132 Function value and RMS = -10089.7042423878 0.0000187033 after 6785 LBFGS steps Proposed step size: 0.0000602074 New energy: -10089.7042424129 LBFGS step = 0.000060207 Function value and RMS = -10089.7042424129 0.0000329427 after 6786 LBFGS steps Proposed step size: 0.0000201006 New energy: -10089.7042423831 LBFGS step = 0.000020101 Function value and RMS = -10089.7042423831 0.0000147531 after 6787 LBFGS steps Proposed step size: 0.0000152134 New energy: -10089.7042422984 LBFGS step = 0.000015213 Function value and RMS = -10089.7042422984 0.0000146768 after 6788 LBFGS steps Proposed step size: 0.0000253100 New energy: -10089.7042423626 LBFGS step = 0.000025310 Function value and RMS = -10089.7042423626 0.0000180863 after 6789 LBFGS steps Proposed step size: 0.0000647566 New energy: -10089.7042423347 LBFGS step = 0.000064757 Function value and RMS = -10089.7042423347 0.0000387983 after 6790 LBFGS steps Proposed step size: 0.0000267410 New energy: -10089.7042423598 LBFGS step = 0.000026741 Function value and RMS = -10089.7042423598 0.0000170906 after 6791 LBFGS steps Proposed step size: 0.0000191842 New energy: -10089.7042423738 LBFGS step = 0.000019184 Function value and RMS = -10089.7042423738 0.0000129271 after 6792 LBFGS steps Proposed step size: 0.0000250666 New energy: -10089.7042423710 LBFGS step = 0.000025067 Function value and RMS = -10089.7042423710 0.0000160443 after 6793 LBFGS steps Proposed step size: 0.0000401956 New energy: -10089.7042423757 LBFGS step = 0.000040196 Function value and RMS = -10089.7042423757 0.0000213059 after 6794 LBFGS steps Proposed step size: 0.0000826903 New energy: -10089.7042423468 LBFGS step = 0.000082690 Function value and RMS = -10089.7042423468 0.0000317437 after 6795 LBFGS steps Proposed step size: 0.0000115714 New energy: -10089.7042424018 LBFGS step = 0.000011571 Function value and RMS = -10089.7042424018 0.0000153776 after 6796 LBFGS steps Proposed step size: 0.0000084681 New energy: -10089.7042423496 LBFGS step = 0.000008468 Function value and RMS = -10089.7042423496 0.0000163361 after 6797 LBFGS steps Proposed step size: 0.0000253698 New energy: -10089.7042423291 LBFGS step = 0.000025370 Function value and RMS = -10089.7042423291 0.0000198685 after 6798 LBFGS steps Proposed step size: 0.0000712780 New energy: -10089.7042423896 LBFGS step = 0.000071278 Function value and RMS = -10089.7042423896 0.0000404949 after 6799 LBFGS steps Proposed step size: 0.0000318318 New energy: -10089.7042423841 LBFGS step = 0.000031832 Function value and RMS = -10089.7042423841 0.0000168661 after 6800 LBFGS steps Proposed step size: 0.0000258503 New energy: -10089.7042423775 LBFGS step = 0.000025850 Function value and RMS = -10089.7042423775 0.0000139607 after 6801 LBFGS steps Proposed step size: 0.0000347620 New energy: -10089.7042423170 LBFGS step = 0.000034762 Function value and RMS = -10089.7042423170 0.0000172594 after 6802 LBFGS steps Proposed step size: 0.0000540893 New energy: -10089.7042423198 LBFGS step = 0.000054089 Function value and RMS = -10089.7042423198 0.0000263685 after 6803 LBFGS steps Proposed step size: 0.0000614330 New energy: -10089.7042423869 LBFGS step = 0.000061433 Function value and RMS = -10089.7042423869 0.0000190984 after 6804 LBFGS steps Proposed step size: 0.0000154891 New energy: -10089.7042423813 LBFGS step = 0.000015489 Function value and RMS = -10089.7042423813 0.0000143118 after 6805 LBFGS steps Proposed step size: 0.0000238920 New energy: -10089.7042424176 LBFGS step = 0.000023892 Function value and RMS = -10089.7042424176 0.0000215558 after 6806 LBFGS steps Proposed step size: 0.0000270784 New energy: -10089.7042424018 LBFGS step = 0.000027078 Function value and RMS = -10089.7042424018 0.0000242360 after 6807 LBFGS steps Proposed step size: 0.0000349504 New energy: -10089.7042423524 LBFGS step = 0.000034950 Function value and RMS = -10089.7042423524 0.0000202234 after 6808 LBFGS steps Proposed step size: 0.0000964906 New energy: -10089.7042423515 LBFGS step = 0.000096491 Function value and RMS = -10089.7042423515 0.0000356238 after 6809 LBFGS steps Proposed step size: 0.0000339675 New energy: -10089.7042423636 LBFGS step = 0.000033967 Function value and RMS = -10089.7042423636 0.0000195430 after 6810 LBFGS steps Proposed step size: 0.0000019107 New energy: -10089.7042423477 LBFGS step = 0.000001911 Function value and RMS = -10089.7042423477 0.0000165361 after 6811 LBFGS steps Proposed step size: 0.0000377472 New energy: -10089.7042424176 LBFGS step = 0.000037747 Function value and RMS = -10089.7042424176 0.0000235783 after 6812 LBFGS steps Proposed step size: 0.0000530301 New energy: -10089.7042423841 LBFGS step = 0.000053030 Function value and RMS = -10089.7042423841 0.0000363257 after 6813 LBFGS steps Proposed step size: 0.0000027487 New energy: -10089.7042423617 LBFGS step = 0.000002749 Function value and RMS = -10089.7042423617 0.0000184895 after 6814 LBFGS steps Proposed step size: 0.0000259735 New energy: -10089.7042424576 LBFGS step = 0.000025974 Function value and RMS = -10089.7042424576 0.0000136248 after 6815 LBFGS steps Proposed step size: 0.0000442846 New energy: -10089.7042423561 LBFGS step = 0.000044285 Function value and RMS = -10089.7042423561 0.0000194788 after 6816 LBFGS steps Proposed step size: 0.0000613334 New energy: -10089.7042423794 LBFGS step = 0.000061333 Function value and RMS = -10089.7042423794 0.0000207398 after 6817 LBFGS steps Proposed step size: 0.0001546578 New energy: -10089.7042423328 LBFGS step = 0.000154658 Function value and RMS = -10089.7042423328 0.0001099720 after 6818 LBFGS steps Proposed step size: 0.0000453798 New energy: -10089.7042423431 LBFGS step = 0.000045380 Function value and RMS = -10089.7042423431 0.0000186006 after 6819 LBFGS steps Proposed step size: 0.0000010834 New energy: -10089.7042423990 LBFGS step = 0.000001083 Function value and RMS = -10089.7042423990 0.0000131163 after 6820 LBFGS steps Proposed step size: 0.0000296480 New energy: -10089.7042423878 LBFGS step = 0.000029648 Function value and RMS = -10089.7042423878 0.0000163599 after 6821 LBFGS steps Proposed step size: 0.0000474008 New energy: -10089.7042424260 LBFGS step = 0.000047401 Function value and RMS = -10089.7042424260 0.0000199698 after 6822 LBFGS steps Proposed step size: 0.0001338013 New energy: -10089.7042423496 LBFGS step = 0.000133801 Function value and RMS = -10089.7042423496 0.0000442862 after 6823 LBFGS steps Proposed step size: 0.0000021113 New energy: -10089.7042424157 LBFGS step = 0.000002111 Function value and RMS = -10089.7042424157 0.0000151504 after 6824 LBFGS steps Proposed step size: 0.0000021876 New energy: -10089.7042424483 LBFGS step = 0.000002188 Function value and RMS = -10089.7042424483 0.0000140270 after 6825 LBFGS steps Proposed step size: 0.0000231641 New energy: -10089.7042423226 LBFGS step = 0.000023164 Function value and RMS = -10089.7042423226 0.0000202446 after 6826 LBFGS steps Proposed step size: 0.0000676297 New energy: -10089.7042424083 LBFGS step = 0.000067630 Function value and RMS = -10089.7042424083 0.0000366077 after 6827 LBFGS steps Proposed step size: 0.0000145598 New energy: -10089.7042423813 LBFGS step = 0.000014560 Function value and RMS = -10089.7042423813 0.0000161601 after 6828 LBFGS steps Proposed step size: 0.0000293527 New energy: -10089.7042423496 LBFGS step = 0.000029353 Function value and RMS = -10089.7042423496 0.0000140145 after 6829 LBFGS steps Proposed step size: 0.0000307984 New energy: -10089.7042423645 LBFGS step = 0.000030798 Function value and RMS = -10089.7042423645 0.0000165333 after 6830 LBFGS steps Proposed step size: 0.0000674933 New energy: -10089.7042423617 LBFGS step = 0.000067493 Function value and RMS = -10089.7042423617 0.0000253719 after 6831 LBFGS steps Proposed step size: 0.0000918051 New energy: -10089.7042424083 LBFGS step = 0.000091805 Function value and RMS = -10089.7042424083 0.0000341236 after 6832 LBFGS steps Proposed step size: 0.0000206406 New energy: -10089.7042423338 LBFGS step = 0.000020641 Function value and RMS = -10089.7042423338 0.0000133925 after 6833 LBFGS steps Proposed step size: 0.0000074393 New energy: -10089.7042423515 LBFGS step = 0.000007439 Function value and RMS = -10089.7042423515 0.0000135340 after 6834 LBFGS steps Proposed step size: 0.0000147197 New energy: -10089.7042423440 LBFGS step = 0.000014720 Function value and RMS = -10089.7042423440 0.0000178956 after 6835 LBFGS steps Proposed step size: 0.0000526102 New energy: -10089.7042424092 LBFGS step = 0.000052610 Function value and RMS = -10089.7042424092 0.0000345211 after 6836 LBFGS steps Proposed step size: 0.0000601342 New energy: -10089.7042423794 LBFGS step = 0.000060134 Function value and RMS = -10089.7042423794 0.0000176066 after 6837 LBFGS steps Proposed step size: 0.0000411007 New energy: -10089.7042424139 LBFGS step = 0.000041101 Function value and RMS = -10089.7042424139 0.0000140343 after 6838 LBFGS steps Proposed step size: 0.0000573382 New energy: -10089.7042424558 LBFGS step = 0.000057338 Function value and RMS = -10089.7042424558 0.0000187612 after 6839 LBFGS steps Proposed step size: 0.0000596062 New energy: -10089.7042424642 LBFGS step = 0.000059606 Function value and RMS = -10089.7042424642 0.0000291460 after 6840 LBFGS steps Proposed step size: 0.0000256539 New energy: -10089.7042423654 LBFGS step = 0.000025654 Function value and RMS = -10089.7042423654 0.0000191356 after 6841 LBFGS steps Proposed step size: 0.0000189781 New energy: -10089.7042423887 LBFGS step = 0.000018978 Function value and RMS = -10089.7042423887 0.0000156768 after 6842 LBFGS steps Proposed step size: 0.0000225212 New energy: -10089.7042424753 LBFGS step = 0.000022521 Function value and RMS = -10089.7042424753 0.0000232954 after 6843 LBFGS steps Proposed step size: 0.0000250197 New energy: -10089.7042424139 LBFGS step = 0.000025020 Function value and RMS = -10089.7042424139 0.0000194517 after 6844 LBFGS steps Proposed step size: 0.0000585607 New energy: -10089.7042424362 LBFGS step = 0.000058561 Function value and RMS = -10089.7042424362 0.0000186408 after 6845 LBFGS steps Proposed step size: 0.0000879518 New energy: -10089.7042423412 LBFGS step = 0.000087952 Function value and RMS = -10089.7042423412 0.0000396915 after 6846 LBFGS steps Proposed step size: 0.0000024066 New energy: -10089.7042424111 LBFGS step = 0.000002407 Function value and RMS = -10089.7042424111 0.0000172605 after 6847 LBFGS steps Proposed step size: 0.0000105411 New energy: -10089.7042424399 LBFGS step = 0.000010541 Function value and RMS = -10089.7042424399 0.0000154042 after 6848 LBFGS steps Proposed step size: 0.0000274748 New energy: -10089.7042424250 LBFGS step = 0.000027475 Function value and RMS = -10089.7042424250 0.0000191125 after 6849 LBFGS steps Proposed step size: 0.0000480524 New energy: -10089.7042423896 LBFGS step = 0.000048052 Function value and RMS = -10089.7042423896 0.0000205731 after 6850 LBFGS steps Proposed step size: 0.0001182751 New energy: -10089.7042424586 LBFGS step = 0.000118275 Function value and RMS = -10089.7042424586 0.0000867228 after 6851 LBFGS steps Proposed step size: 0.0000291649 New energy: -10089.7042424567 LBFGS step = 0.000029165 Function value and RMS = -10089.7042424567 0.0000164330 after 6852 LBFGS steps Proposed step size: 0.0000041661 New energy: -10089.7042424548 LBFGS step = 0.000004166 Function value and RMS = -10089.7042424548 0.0000122648 after 6853 LBFGS steps Proposed step size: 0.0000351862 New energy: -10089.7042423626 LBFGS step = 0.000035186 Function value and RMS = -10089.7042423626 0.0000162543 after 6854 LBFGS steps Proposed step size: 0.0000431061 New energy: -10089.7042424046 LBFGS step = 0.000043106 Function value and RMS = -10089.7042424046 0.0000187275 after 6855 LBFGS steps Proposed step size: 0.0001370316 New energy: -10089.7042423366 LBFGS step = 0.000137032 Function value and RMS = -10089.7042423366 0.0000801726 after 6856 LBFGS steps Proposed step size: 0.0000282141 New energy: -10089.7042424437 LBFGS step = 0.000028214 Function value and RMS = -10089.7042424437 0.0000152965 after 6857 LBFGS steps Proposed step size: 0.0000008592 New energy: -10089.7042424493 LBFGS step = 0.000000859 Function value and RMS = -10089.7042424493 0.0000126033 after 6858 LBFGS steps Proposed step size: 0.0000287446 New energy: -10089.7042424073 LBFGS step = 0.000028745 Function value and RMS = -10089.7042424073 0.0000166775 after 6859 LBFGS steps Proposed step size: 0.0000479148 New energy: -10089.7042424046 LBFGS step = 0.000047915 Function value and RMS = -10089.7042424046 0.0000262486 after 6860 LBFGS steps Proposed step size: 0.0000828135 New energy: -10089.7042424250 LBFGS step = 0.000082814 Function value and RMS = -10089.7042424250 0.0000216746 after 6861 LBFGS steps Proposed step size: 0.0000183548 New energy: -10089.7042424688 LBFGS step = 0.000018355 Function value and RMS = -10089.7042424688 0.0000140047 after 6862 LBFGS steps Proposed step size: 0.0000304962 New energy: -10089.7042425442 LBFGS step = 0.000030496 Function value and RMS = -10089.7042425442 0.0000186972 after 6863 LBFGS steps Proposed step size: 0.0000345658 New energy: -10089.7042424241 LBFGS step = 0.000034566 Function value and RMS = -10089.7042424241 0.0000253206 after 6864 LBFGS steps Proposed step size: 0.0000523499 New energy: -10089.7042424409 LBFGS step = 0.000052350 Function value and RMS = -10089.7042424409 0.0000201196 after 6865 LBFGS steps Proposed step size: 0.0000752901 New energy: -10089.7042423729 LBFGS step = 0.000075290 Function value and RMS = -10089.7042423729 0.0000391056 after 6866 LBFGS steps Proposed step size: 0.0000260388 New energy: -10089.7042424222 LBFGS step = 0.000026039 Function value and RMS = -10089.7042424222 0.0000166350 after 6867 LBFGS steps Proposed step size: 0.0000059022 New energy: -10089.7042424576 LBFGS step = 0.000005902 Function value and RMS = -10089.7042424576 0.0000158507 after 6868 LBFGS steps Proposed step size: 0.0000356567 New energy: -10089.7042424893 LBFGS step = 0.000035657 Function value and RMS = -10089.7042424893 0.0000190214 after 6869 LBFGS steps Proposed step size: 0.0000695776 New energy: -10089.7042424260 LBFGS step = 0.000069578 Function value and RMS = -10089.7042424260 0.0000535475 after 6870 LBFGS steps Proposed step size: 0.0000014951 New energy: -10089.7042423822 LBFGS step = 0.000001495 Function value and RMS = -10089.7042423822 0.0000175901 after 6871 LBFGS steps Proposed step size: 0.0000153758 New energy: -10089.7042423245 LBFGS step = 0.000015376 Function value and RMS = -10089.7042423245 0.0000122133 after 6872 LBFGS steps Proposed step size: 0.0000393234 New energy: -10089.7042424269 LBFGS step = 0.000039323 Function value and RMS = -10089.7042424269 0.0000164489 after 6873 LBFGS steps Proposed step size: 0.0000416732 New energy: -10089.7042423906 LBFGS step = 0.000041673 Function value and RMS = -10089.7042423906 0.0000180332 after 6874 LBFGS steps Proposed step size: 0.0001159886 New energy: -10089.7042424800 LBFGS step = 0.000115989 Function value and RMS = -10089.7042424800 0.0000767517 after 6875 LBFGS steps Proposed step size: 0.0000197261 New energy: -10089.7042425564 LBFGS step = 0.000019726 Function value and RMS = -10089.7042425564 0.0000166237 after 6876 LBFGS steps Proposed step size: 0.0000016551 New energy: -10089.7042424297 LBFGS step = 0.000001655 Function value and RMS = -10089.7042424297 0.0000120502 after 6877 LBFGS steps Proposed step size: 0.0000268666 New energy: -10089.7042424567 LBFGS step = 0.000026867 Function value and RMS = -10089.7042424567 0.0000161116 after 6878 LBFGS steps Proposed step size: 0.0000449730 New energy: -10089.7042424176 LBFGS step = 0.000044973 Function value and RMS = -10089.7042424176 0.0000201118 after 6879 LBFGS steps Proposed step size: 0.0001321090 New energy: -10089.7042424576 LBFGS step = 0.000132109 Function value and RMS = -10089.7042424576 0.0000437426 after 6880 LBFGS steps Proposed step size: 0.0000114628 New energy: -10089.7042424707 LBFGS step = 0.000011463 Function value and RMS = -10089.7042424707 0.0000139739 after 6881 LBFGS steps Proposed step size: 0.0000019946 New energy: -10089.7042423999 LBFGS step = 0.000001995 Function value and RMS = -10089.7042423999 0.0000146202 after 6882 LBFGS steps Proposed step size: 0.0000262843 New energy: -10089.7042424381 LBFGS step = 0.000026284 Function value and RMS = -10089.7042424381 0.0000182119 after 6883 LBFGS steps Proposed step size: 0.0000693425 New energy: -10089.7042424781 LBFGS step = 0.000069342 Function value and RMS = -10089.7042424781 0.0000534988 after 6884 LBFGS steps Proposed step size: 0.0000244362 New energy: -10089.7042424930 LBFGS step = 0.000024436 Function value and RMS = -10089.7042424930 0.0000176678 after 6885 LBFGS steps Proposed step size: 0.0000217223 New energy: -10089.7042424949 LBFGS step = 0.000021722 Function value and RMS = -10089.7042424949 0.0000123664 after 6886 LBFGS steps Proposed step size: 0.0000387427 New energy: -10089.7042425098 LBFGS step = 0.000038743 Function value and RMS = -10089.7042425098 0.0000155961 after 6887 LBFGS steps Proposed step size: 0.0000468462 New energy: -10089.7042424073 LBFGS step = 0.000046846 Function value and RMS = -10089.7042424073 0.0000176861 after 6888 LBFGS steps Proposed step size: 0.0001096425 New energy: -10089.7042424791 LBFGS step = 0.000109643 Function value and RMS = -10089.7042424791 0.0000721236 after 6889 LBFGS steps Proposed step size: 0.0000215558 New energy: -10089.7042424446 LBFGS step = 0.000021556 Function value and RMS = -10089.7042424446 0.0000151367 after 6890 LBFGS steps Proposed step size: 0.0000051358 New energy: -10089.7042424539 LBFGS step = 0.000005136 Function value and RMS = -10089.7042424539 0.0000115798 after 6891 LBFGS steps Proposed step size: 0.0000158241 New energy: -10089.7042425610 LBFGS step = 0.000015824 Function value and RMS = -10089.7042425610 0.0000157308 after 6892 LBFGS steps Proposed step size: 0.0000396825 New energy: -10089.7042423720 LBFGS step = 0.000039683 Function value and RMS = -10089.7042423720 0.0000243932 after 6893 LBFGS steps Proposed step size: 0.0000761607 New energy: -10089.7042424865 LBFGS step = 0.000076161 Function value and RMS = -10089.7042424865 0.0000200224 after 6894 LBFGS steps Proposed step size: 0.0000399863 New energy: -10089.7042424548 LBFGS step = 0.000039986 Function value and RMS = -10089.7042424548 0.0000145461 after 6895 LBFGS steps Proposed step size: 0.0000638603 New energy: -10089.7042424316 LBFGS step = 0.000063860 Function value and RMS = -10089.7042424316 0.0000223267 after 6896 LBFGS steps Proposed step size: 0.0000309429 New energy: -10089.7042425051 LBFGS step = 0.000030943 Function value and RMS = -10089.7042425051 0.0000248066 after 6897 LBFGS steps Proposed step size: 0.0000066119 New energy: -10089.7042424968 LBFGS step = 0.000006612 Function value and RMS = -10089.7042424968 0.0000175086 after 6898 LBFGS steps Proposed step size: 0.0000300660 New energy: -10089.7042424893 LBFGS step = 0.000030066 Function value and RMS = -10089.7042424893 0.0000168079 after 6899 LBFGS steps Proposed step size: 0.0000251007 New energy: -10089.7042424511 LBFGS step = 0.000025101 Function value and RMS = -10089.7042424511 0.0000229897 after 6900 LBFGS steps Proposed step size: 0.0000270735 New energy: -10089.7042424344 LBFGS step = 0.000027074 Function value and RMS = -10089.7042424344 0.0000202554 after 6901 LBFGS steps Proposed step size: 0.0001034794 New energy: -10089.7042424502 LBFGS step = 0.000103479 Function value and RMS = -10089.7042424502 0.0000475415 after 6902 LBFGS steps Proposed step size: 0.0000284324 New energy: -10089.7042424548 LBFGS step = 0.000028432 Function value and RMS = -10089.7042424548 0.0000174668 after 6903 LBFGS steps Proposed step size: 0.0000102761 New energy: -10089.7042424912 LBFGS step = 0.000010276 Function value and RMS = -10089.7042424912 0.0000141832 after 6904 LBFGS steps Proposed step size: 0.0000148724 New energy: -10089.7042425228 LBFGS step = 0.000014872 Function value and RMS = -10089.7042425228 0.0000239344 after 6905 LBFGS steps Proposed step size: 0.0000713659 New energy: -10089.7042425107 LBFGS step = 0.000071366 Function value and RMS = -10089.7042425107 0.0000389879 after 6906 LBFGS steps Proposed step size: 0.0000089524 New energy: -10089.7042424371 LBFGS step = 0.000008952 Function value and RMS = -10089.7042424371 0.0000156024 after 6907 LBFGS steps Proposed step size: 0.0000267818 New energy: -10089.7042424604 LBFGS step = 0.000026782 Function value and RMS = -10089.7042424604 0.0000126178 after 6908 LBFGS steps Proposed step size: 0.0000459943 New energy: -10089.7042425694 LBFGS step = 0.000045994 Function value and RMS = -10089.7042425694 0.0000165334 after 6909 LBFGS steps Proposed step size: 0.0000474299 New energy: -10089.7042424502 LBFGS step = 0.000047430 Function value and RMS = -10089.7042424502 0.0000241119 after 6910 LBFGS steps Proposed step size: 0.0000760735 New energy: -10089.7042424651 LBFGS step = 0.000076073 Function value and RMS = -10089.7042424651 0.0000217763 after 6911 LBFGS steps Proposed step size: 0.0000022052 New energy: -10089.7042424874 LBFGS step = 0.000002205 Function value and RMS = -10089.7042424874 0.0000135364 after 6912 LBFGS steps Proposed step size: 0.0000043569 New energy: -10089.7042424567 LBFGS step = 0.000004357 Function value and RMS = -10089.7042424567 0.0000180319 after 6913 LBFGS steps Proposed step size: 0.0000320179 New energy: -10089.7042425340 LBFGS step = 0.000032018 Function value and RMS = -10089.7042425340 0.0000236941 after 6914 LBFGS steps Proposed step size: 0.0000553800 New energy: -10089.7042425498 LBFGS step = 0.000055380 Function value and RMS = -10089.7042425498 0.0000168953 after 6915 LBFGS steps Proposed step size: 0.0000624900 New energy: -10089.7042425526 LBFGS step = 0.000062490 Function value and RMS = -10089.7042425526 0.0000232739 after 6916 LBFGS steps Proposed step size: 0.0000659875 New energy: -10089.7042425051 LBFGS step = 0.000065988 Function value and RMS = -10089.7042425051 0.0000193057 after 6917 LBFGS steps Proposed step size: 0.0000110730 New energy: -10089.7042425172 LBFGS step = 0.000011073 Function value and RMS = -10089.7042425172 0.0000162566 after 6918 LBFGS steps Proposed step size: 0.0000104639 New energy: -10089.7042425079 LBFGS step = 0.000010464 Function value and RMS = -10089.7042425079 0.0000256478 after 6919 LBFGS steps Proposed step size: 0.0000263840 New energy: -10089.7042425256 LBFGS step = 0.000026384 Function value and RMS = -10089.7042425256 0.0000208647 after 6920 LBFGS steps Proposed step size: 0.0000129193 New energy: -10089.7042424455 LBFGS step = 0.000012919 Function value and RMS = -10089.7042424455 0.0000166772 after 6921 LBFGS steps Proposed step size: 0.0000502387 New energy: -10089.7042425396 LBFGS step = 0.000050239 Function value and RMS = -10089.7042425396 0.0000190088 after 6922 LBFGS steps Proposed step size: 0.0000508271 New energy: -10089.7042425480 LBFGS step = 0.000050827 Function value and RMS = -10089.7042425480 0.0000278424 after 6923 LBFGS steps Proposed step size: 0.0000034023 New energy: -10089.7042424884 LBFGS step = 0.000003402 Function value and RMS = -10089.7042424884 0.0000162964 after 6924 LBFGS steps Proposed step size: 0.0000202672 New energy: -10089.7042425554 LBFGS step = 0.000020267 Function value and RMS = -10089.7042425554 0.0000129946 after 6925 LBFGS steps Proposed step size: 0.0000206239 New energy: -10089.7042424707 LBFGS step = 0.000020624 Function value and RMS = -10089.7042424707 0.0000149183 after 6926 LBFGS steps Proposed step size: 0.0000654137 New energy: -10089.7042425396 LBFGS step = 0.000065414 Function value and RMS = -10089.7042425396 0.0000505429 after 6927 LBFGS steps Proposed step size: 0.0000213789 New energy: -10089.7042424399 LBFGS step = 0.000021379 Function value and RMS = -10089.7042424399 0.0000148096 after 6928 LBFGS steps Proposed step size: 0.0000081680 New energy: -10089.7042424362 LBFGS step = 0.000008168 Function value and RMS = -10089.7042424362 0.0000116837 after 6929 LBFGS steps Proposed step size: 0.0000297556 New energy: -10089.7042425163 LBFGS step = 0.000029756 Function value and RMS = -10089.7042425163 0.0000151168 after 6930 LBFGS steps Proposed step size: 0.0000503346 New energy: -10089.7042425703 LBFGS step = 0.000050335 Function value and RMS = -10089.7042425703 0.0000197888 after 6931 LBFGS steps Proposed step size: 0.0001078008 New energy: -10089.7042425210 LBFGS step = 0.000107801 Function value and RMS = -10089.7042425210 0.0000404126 after 6932 LBFGS steps Proposed step size: 0.0000059682 New energy: -10089.7042425768 LBFGS step = 0.000005968 Function value and RMS = -10089.7042425768 0.0000131025 after 6933 LBFGS steps Proposed step size: 0.0000012996 New energy: -10089.7042424809 LBFGS step = 0.000001300 Function value and RMS = -10089.7042424809 0.0000125537 after 6934 LBFGS steps Proposed step size: 0.0000176103 New energy: -10089.7042424530 LBFGS step = 0.000017610 Function value and RMS = -10089.7042424530 0.0000166708 after 6935 LBFGS steps Proposed step size: 0.0000490194 New energy: -10089.7042425666 LBFGS step = 0.000049019 Function value and RMS = -10089.7042425666 0.0000357086 after 6936 LBFGS steps Proposed step size: 0.0000288226 New energy: -10089.7042425126 LBFGS step = 0.000028823 Function value and RMS = -10089.7042425126 0.0000166946 after 6937 LBFGS steps Proposed step size: 0.0000287054 New energy: -10089.7042424902 LBFGS step = 0.000028705 Function value and RMS = -10089.7042424902 0.0000128784 after 6938 LBFGS steps Proposed step size: 0.0000306074 New energy: -10089.7042424949 LBFGS step = 0.000030607 Function value and RMS = -10089.7042424949 0.0000153075 after 6939 LBFGS steps Proposed step size: 0.0000435433 New energy: -10089.7042425005 LBFGS step = 0.000043543 Function value and RMS = -10089.7042425005 0.0000271500 after 6940 LBFGS steps Proposed step size: 0.0000304680 New energy: -10089.7042424586 LBFGS step = 0.000030468 Function value and RMS = -10089.7042424586 0.0000154146 after 6941 LBFGS steps Proposed step size: 0.0000093715 New energy: -10089.7042424558 LBFGS step = 0.000009372 Function value and RMS = -10089.7042424558 0.0000125234 after 6942 LBFGS steps Proposed step size: 0.0000180276 New energy: -10089.7042425070 LBFGS step = 0.000018028 Function value and RMS = -10089.7042425070 0.0000181190 after 6943 LBFGS steps Proposed step size: 0.0000322374 New energy: -10089.7042425685 LBFGS step = 0.000032237 Function value and RMS = -10089.7042425685 0.0000268895 after 6944 LBFGS steps Proposed step size: 0.0000157395 New energy: -10089.7042425349 LBFGS step = 0.000015739 Function value and RMS = -10089.7042425349 0.0000151199 after 6945 LBFGS steps Proposed step size: 0.0000392227 New energy: -10089.7042425014 LBFGS step = 0.000039223 Function value and RMS = -10089.7042425014 0.0000133364 after 6946 LBFGS steps Proposed step size: 0.0000271676 New energy: -10089.7042424837 LBFGS step = 0.000027168 Function value and RMS = -10089.7042424837 0.0000151996 after 6947 LBFGS steps Proposed step size: 0.0000822750 New energy: -10089.7042425117 LBFGS step = 0.000082275 Function value and RMS = -10089.7042425117 0.0000408476 after 6948 LBFGS steps Proposed step size: 0.0000194198 New energy: -10089.7042425741 LBFGS step = 0.000019420 Function value and RMS = -10089.7042425741 0.0000147293 after 6949 LBFGS steps Proposed step size: 0.0000016136 New energy: -10089.7042424772 LBFGS step = 0.000001614 Function value and RMS = -10089.7042424772 0.0000125199 after 6950 LBFGS steps Proposed step size: 0.0000162294 New energy: -10089.7042425526 LBFGS step = 0.000016229 Function value and RMS = -10089.7042425526 0.0000153625 after 6951 LBFGS steps Proposed step size: 0.0000465238 New energy: -10089.7042425508 LBFGS step = 0.000046524 Function value and RMS = -10089.7042425508 0.0000292084 after 6952 LBFGS steps Proposed step size: 0.0000401618 New energy: -10089.7042425387 LBFGS step = 0.000040162 Function value and RMS = -10089.7042425387 0.0000158847 after 6953 LBFGS steps Proposed step size: 0.0000411907 New energy: -10089.7042425144 LBFGS step = 0.000041191 Function value and RMS = -10089.7042425144 0.0000123150 after 6954 LBFGS steps Proposed step size: 0.0000435723 New energy: -10089.7042425424 LBFGS step = 0.000043572 Function value and RMS = -10089.7042425424 0.0000177903 after 6955 LBFGS steps Proposed step size: 0.0000504612 New energy: -10089.7042425377 LBFGS step = 0.000050461 Function value and RMS = -10089.7042425377 0.0000240576 after 6956 LBFGS steps Proposed step size: 0.0000133475 New energy: -10089.7042425117 LBFGS step = 0.000013347 Function value and RMS = -10089.7042425117 0.0000149559 after 6957 LBFGS steps Proposed step size: 0.0000186092 New energy: -10089.7042425741 LBFGS step = 0.000018609 Function value and RMS = -10089.7042425741 0.0000139339 after 6958 LBFGS steps Proposed step size: 0.0000212643 New energy: -10089.7042425489 LBFGS step = 0.000021264 Function value and RMS = -10089.7042425489 0.0000178378 after 6959 LBFGS steps Proposed step size: 0.0000541559 New energy: -10089.7042425796 LBFGS step = 0.000054156 Function value and RMS = -10089.7042425796 0.0000171066 after 6960 LBFGS steps Proposed step size: 0.0000500579 New energy: -10089.7042425154 LBFGS step = 0.000050058 Function value and RMS = -10089.7042425154 0.0000226830 after 6961 LBFGS steps Proposed step size: 0.0000349234 New energy: -10089.7042425470 LBFGS step = 0.000034923 Function value and RMS = -10089.7042425470 0.0000153626 after 6962 LBFGS steps Proposed step size: 0.0000278383 New energy: -10089.7042425070 LBFGS step = 0.000027838 Function value and RMS = -10089.7042425070 0.0000150445 after 6963 LBFGS steps Proposed step size: 0.0000403116 New energy: -10089.7042425666 LBFGS step = 0.000040312 Function value and RMS = -10089.7042425666 0.0000208694 after 6964 LBFGS steps Proposed step size: 0.0000498336 New energy: -10089.7042425210 LBFGS step = 0.000049834 Function value and RMS = -10089.7042425210 0.0000189337 after 6965 LBFGS steps Proposed step size: 0.0000233863 New energy: -10089.7042425545 LBFGS step = 0.000023386 Function value and RMS = -10089.7042425545 0.0000144455 after 6966 LBFGS steps Proposed step size: 0.0000425687 New energy: -10089.7042424819 LBFGS step = 0.000042569 Function value and RMS = -10089.7042424819 0.0000187867 after 6967 LBFGS steps Proposed step size: 0.0000354060 New energy: -10089.7042425713 LBFGS step = 0.000035406 Function value and RMS = -10089.7042425713 0.0000216652 after 6968 LBFGS steps Proposed step size: 0.0000268814 New energy: -10089.7042425685 LBFGS step = 0.000026881 Function value and RMS = -10089.7042425685 0.0000163035 after 6969 LBFGS steps Proposed step size: 0.0000639726 New energy: -10089.7042425526 LBFGS step = 0.000063973 Function value and RMS = -10089.7042425526 0.0000222550 after 6970 LBFGS steps Proposed step size: 0.0000265471 New energy: -10089.7042425731 LBFGS step = 0.000026547 Function value and RMS = -10089.7042425731 0.0000189933 after 6971 LBFGS steps Proposed step size: 0.0000118551 New energy: -10089.7042425936 LBFGS step = 0.000011855 Function value and RMS = -10089.7042425936 0.0000163561 after 6972 LBFGS steps Proposed step size: 0.0000589822 New energy: -10089.7042425890 LBFGS step = 0.000058982 Function value and RMS = -10089.7042425890 0.0000248645 after 6973 LBFGS steps Proposed step size: 0.0000422513 New energy: -10089.7042425396 LBFGS step = 0.000042251 Function value and RMS = -10089.7042425396 0.0000272246 after 6974 LBFGS steps Proposed step size: 0.0000032679 New energy: -10089.7042425526 LBFGS step = 0.000003268 Function value and RMS = -10089.7042425526 0.0000141220 after 6975 LBFGS steps Proposed step size: 0.0000159712 New energy: -10089.7042425675 LBFGS step = 0.000015971 Function value and RMS = -10089.7042425675 0.0000108154 after 6976 LBFGS steps Proposed step size: 0.0000316862 New energy: -10089.7042425228 LBFGS step = 0.000031686 Function value and RMS = -10089.7042425228 0.0000145370 after 6977 LBFGS steps Proposed step size: 0.0000501077 New energy: -10089.7042426290 LBFGS step = 0.000050108 Function value and RMS = -10089.7042426290 0.0000185078 after 6978 LBFGS steps Proposed step size: 0.0001390053 New energy: -10089.7042425508 LBFGS step = 0.000139005 Function value and RMS = -10089.7042425508 0.0000606788 after 6979 LBFGS steps Proposed step size: 0.0000385325 New energy: -10089.7042425163 LBFGS step = 0.000038532 Function value and RMS = -10089.7042425163 0.0000129578 after 6980 LBFGS steps Proposed step size: 0.0000038623 New energy: -10089.7042425089 LBFGS step = 0.000003862 Function value and RMS = -10089.7042425089 0.0000111668 after 6981 LBFGS steps Proposed step size: 0.0000208933 New energy: -10089.7042425489 LBFGS step = 0.000020893 Function value and RMS = -10089.7042425489 0.0000148416 after 6982 LBFGS steps Proposed step size: 0.0000463065 New energy: -10089.7042425163 LBFGS step = 0.000046306 Function value and RMS = -10089.7042425163 0.0000265814 after 6983 LBFGS steps Proposed step size: 0.0000598892 New energy: -10089.7042425480 LBFGS step = 0.000059889 Function value and RMS = -10089.7042425480 0.0000154531 after 6984 LBFGS steps Proposed step size: 0.0000328339 New energy: -10089.7042425191 LBFGS step = 0.000032834 Function value and RMS = -10089.7042425191 0.0000117362 after 6985 LBFGS steps Proposed step size: 0.0000464026 New energy: -10089.7042425862 LBFGS step = 0.000046403 Function value and RMS = -10089.7042425862 0.0000214687 after 6986 LBFGS steps Proposed step size: 0.0000240692 New energy: -10089.7042425498 LBFGS step = 0.000024069 Function value and RMS = -10089.7042425498 0.0000174017 after 6987 LBFGS steps Proposed step size: 0.0000144990 New energy: -10089.7042425526 LBFGS step = 0.000014499 Function value and RMS = -10089.7042425526 0.0000150267 after 6988 LBFGS steps Proposed step size: 0.0000420692 New energy: -10089.7042425293 LBFGS step = 0.000042069 Function value and RMS = -10089.7042425293 0.0000191729 after 6989 LBFGS steps Proposed step size: 0.0000351094 New energy: -10089.7042425536 LBFGS step = 0.000035109 Function value and RMS = -10089.7042425536 0.0000296725 after 6990 LBFGS steps Proposed step size: 0.0000047688 New energy: -10089.7042425266 LBFGS step = 0.000004769 Function value and RMS = -10089.7042425266 0.0000161019 after 6991 LBFGS steps Proposed step size: 0.0000230447 New energy: -10089.7042425545 LBFGS step = 0.000023045 Function value and RMS = -10089.7042425545 0.0000123336 after 6992 LBFGS steps Proposed step size: 0.0000277200 New energy: -10089.7042425768 LBFGS step = 0.000027720 Function value and RMS = -10089.7042425768 0.0000147481 after 6993 LBFGS steps Proposed step size: 0.0000493311 New energy: -10089.7042425666 LBFGS step = 0.000049331 Function value and RMS = -10089.7042425666 0.0000187743 after 6994 LBFGS steps Proposed step size: 0.0000936030 New energy: -10089.7042425433 LBFGS step = 0.000093603 Function value and RMS = -10089.7042425433 0.0000440156 after 6995 LBFGS steps Proposed step size: 0.0000239133 New energy: -10089.7042425824 LBFGS step = 0.000023913 Function value and RMS = -10089.7042425824 0.0000117689 after 6996 LBFGS steps Proposed step size: 0.0000045017 New energy: -10089.7042425647 LBFGS step = 0.000004502 Function value and RMS = -10089.7042425647 0.0000106140 after 6997 LBFGS steps Proposed step size: 0.0000119109 New energy: -10089.7042425135 LBFGS step = 0.000011911 Function value and RMS = -10089.7042425135 0.0000151944 after 6998 LBFGS steps Proposed step size: 0.0000395997 New energy: -10089.7042425685 LBFGS step = 0.000039600 Function value and RMS = -10089.7042425685 0.0000279190 after 6999 LBFGS steps Proposed step size: 0.0000412605 New energy: -10089.7042425470 LBFGS step = 0.000041260 Function value and RMS = -10089.7042425470 0.0000160178 after 7000 LBFGS steps Proposed step size: 0.0000391247 New energy: -10089.7042425796 LBFGS step = 0.000039125 Function value and RMS = -10089.7042425796 0.0000120619 after 7001 LBFGS steps Proposed step size: 0.0000437208 New energy: -10089.7042425973 LBFGS step = 0.000043721 Function value and RMS = -10089.7042425973 0.0000162878 after 7002 LBFGS steps Proposed step size: 0.0000487467 New energy: -10089.7042425536 LBFGS step = 0.000048747 Function value and RMS = -10089.7042425536 0.0000242771 after 7003 LBFGS steps Proposed step size: 0.0000183053 New energy: -10089.7042425852 LBFGS step = 0.000018305 Function value and RMS = -10089.7042425852 0.0000165145 after 7004 LBFGS steps Proposed step size: 0.0000207618 New energy: -10089.7042425824 LBFGS step = 0.000020762 Function value and RMS = -10089.7042425824 0.0000136075 after 7005 LBFGS steps Proposed step size: 0.0000173388 New energy: -10089.7042426309 LBFGS step = 0.000017339 Function value and RMS = -10089.7042426309 0.0000192631 after 7006 LBFGS steps Proposed step size: 0.0000265739 New energy: -10089.7042425778 LBFGS step = 0.000026574 Function value and RMS = -10089.7042425778 0.0000158843 after 7007 LBFGS steps Proposed step size: 0.0000565492 New energy: -10089.7042426001 LBFGS step = 0.000056549 Function value and RMS = -10089.7042426001 0.0000190703 after 7008 LBFGS steps Proposed step size: 0.0000509756 New energy: -10089.7042426392 LBFGS step = 0.000050976 Function value and RMS = -10089.7042426392 0.0000207647 after 7009 LBFGS steps Proposed step size: 0.0000117052 New energy: -10089.7042426048 LBFGS step = 0.000011705 Function value and RMS = -10089.7042426048 0.0000145932 after 7010 LBFGS steps Proposed step size: 0.0000293117 New energy: -10089.7042426001 LBFGS step = 0.000029312 Function value and RMS = -10089.7042426001 0.0000148450 after 7011 LBFGS steps Proposed step size: 0.0000318819 New energy: -10089.7042425964 LBFGS step = 0.000031882 Function value and RMS = -10089.7042425964 0.0000220211 after 7012 LBFGS steps Proposed step size: 0.0000458173 New energy: -10089.7042425675 LBFGS step = 0.000045817 Function value and RMS = -10089.7042425675 0.0000165887 after 7013 LBFGS steps Proposed step size: 0.0000493290 New energy: -10089.7042425470 LBFGS step = 0.000049329 Function value and RMS = -10089.7042425470 0.0000196424 after 7014 LBFGS steps Proposed step size: 0.0000481082 New energy: -10089.7042425591 LBFGS step = 0.000048108 Function value and RMS = -10089.7042425591 0.0000185718 after 7015 LBFGS steps Proposed step size: 0.0000199760 New energy: -10089.7042425983 LBFGS step = 0.000019976 Function value and RMS = -10089.7042425983 0.0000160769 after 7016 LBFGS steps Proposed step size: 0.0000453667 New energy: -10089.7042426020 LBFGS step = 0.000045367 Function value and RMS = -10089.7042426020 0.0000249394 after 7017 LBFGS steps Proposed step size: 0.0000336299 New energy: -10089.7042425964 LBFGS step = 0.000033630 Function value and RMS = -10089.7042425964 0.0000186539 after 7018 LBFGS steps Proposed step size: 0.0000151629 New energy: -10089.7042426253 LBFGS step = 0.000015163 Function value and RMS = -10089.7042426253 0.0000157966 after 7019 LBFGS steps Proposed step size: 0.0000681137 New energy: -10089.7042425703 LBFGS step = 0.000068114 Function value and RMS = -10089.7042425703 0.0000237284 after 7020 LBFGS steps Proposed step size: 0.0000492780 New energy: -10089.7042425927 LBFGS step = 0.000049278 Function value and RMS = -10089.7042425927 0.0000263720 after 7021 LBFGS steps Proposed step size: 0.0000012510 New energy: -10089.7042425955 LBFGS step = 0.000001251 Function value and RMS = -10089.7042425955 0.0000155062 after 7022 LBFGS steps Proposed step size: 0.0000231762 New energy: -10089.7042425936 LBFGS step = 0.000023176 Function value and RMS = -10089.7042425936 0.0000136493 after 7023 LBFGS steps Proposed step size: 0.0000344478 New energy: -10089.7042426392 LBFGS step = 0.000034448 Function value and RMS = -10089.7042426392 0.0000163728 after 7024 LBFGS steps Proposed step size: 0.0000825127 New energy: -10089.7042425238 LBFGS step = 0.000082513 Function value and RMS = -10089.7042425238 0.0000491811 after 7025 LBFGS steps Proposed step size: 0.0000379749 New energy: -10089.7042425591 LBFGS step = 0.000037975 Function value and RMS = -10089.7042425591 0.0000158276 after 7026 LBFGS steps Proposed step size: 0.0000131228 New energy: -10089.7042425908 LBFGS step = 0.000013123 Function value and RMS = -10089.7042425908 0.0000116195 after 7027 LBFGS steps Proposed step size: 0.0000284513 New energy: -10089.7042426225 LBFGS step = 0.000028451 Function value and RMS = -10089.7042426225 0.0000152989 after 7028 LBFGS steps Proposed step size: 0.0000423938 New energy: -10089.7042425545 LBFGS step = 0.000042394 Function value and RMS = -10089.7042425545 0.0000206757 after 7029 LBFGS steps Proposed step size: 0.0000804378 New energy: -10089.7042426020 LBFGS step = 0.000080438 Function value and RMS = -10089.7042426020 0.0000288680 after 7030 LBFGS steps Proposed step size: 0.0000028711 New energy: -10089.7042426169 LBFGS step = 0.000002871 Function value and RMS = -10089.7042426169 0.0000131077 after 7031 LBFGS steps Proposed step size: 0.0000039638 New energy: -10089.7042425806 LBFGS step = 0.000003964 Function value and RMS = -10089.7042425806 0.0000146865 after 7032 LBFGS steps Proposed step size: 0.0000220772 New energy: -10089.7042426029 LBFGS step = 0.000022077 Function value and RMS = -10089.7042426029 0.0000179178 after 7033 LBFGS steps Proposed step size: 0.0000698223 New energy: -10089.7042426020 LBFGS step = 0.000069822 Function value and RMS = -10089.7042426020 0.0000459612 after 7034 LBFGS steps Proposed step size: 0.0000123474 New energy: -10089.7042425675 LBFGS step = 0.000012347 Function value and RMS = -10089.7042425675 0.0000144323 after 7035 LBFGS steps Proposed step size: 0.0000148262 New energy: -10089.7042425750 LBFGS step = 0.000014826 Function value and RMS = -10089.7042425750 0.0000111745 after 7036 LBFGS steps Proposed step size: 0.0000308800 New energy: -10089.7042427044 LBFGS step = 0.000030880 Function value and RMS = -10089.7042427044 0.0000147648 after 7037 LBFGS steps Proposed step size: 0.0000408465 New energy: -10089.7042426420 LBFGS step = 0.000040847 Function value and RMS = -10089.7042426420 0.0000178984 after 7038 LBFGS steps Proposed step size: 0.0000937574 New energy: -10089.7042426020 LBFGS step = 0.000093757 Function value and RMS = -10089.7042426020 0.0000558171 after 7039 LBFGS steps Proposed step size: 0.0000175197 New energy: -10089.7042426299 LBFGS step = 0.000017520 Function value and RMS = -10089.7042426299 0.0000138088 after 7040 LBFGS steps Proposed step size: 0.0000048471 New energy: -10089.7042426597 LBFGS step = 0.000004847 Function value and RMS = -10089.7042426597 0.0000109040 after 7041 LBFGS steps Proposed step size: 0.0000116895 New energy: -10089.7042425703 LBFGS step = 0.000011689 Function value and RMS = -10089.7042425703 0.0000148606 after 7042 LBFGS steps Proposed step size: 0.0000330936 New energy: -10089.7042425945 LBFGS step = 0.000033094 Function value and RMS = -10089.7042425945 0.0000191586 after 7043 LBFGS steps Proposed step size: 0.0000881925 New energy: -10089.7042425843 LBFGS step = 0.000088192 Function value and RMS = -10089.7042425843 0.0000369496 after 7044 LBFGS steps Proposed step size: 0.0000088067 New energy: -10089.7042425862 LBFGS step = 0.000008807 Function value and RMS = -10089.7042425862 0.0000130474 after 7045 LBFGS steps Proposed step size: 0.0000139377 New energy: -10089.7042426150 LBFGS step = 0.000013938 Function value and RMS = -10089.7042426150 0.0000132207 after 7046 LBFGS steps Proposed step size: 0.0000293213 New energy: -10089.7042426029 LBFGS step = 0.000029321 Function value and RMS = -10089.7042426029 0.0000170665 after 7047 LBFGS steps Proposed step size: 0.0000511900 New energy: -10089.7042426234 LBFGS step = 0.000051190 Function value and RMS = -10089.7042426234 0.0000287570 after 7048 LBFGS steps Proposed step size: 0.0000559100 New energy: -10089.7042426933 LBFGS step = 0.000055910 Function value and RMS = -10089.7042426933 0.0000163040 after 7049 LBFGS steps Proposed step size: 0.0000179648 New energy: -10089.7042426374 LBFGS step = 0.000017965 Function value and RMS = -10089.7042426374 0.0000125227 after 7050 LBFGS steps Proposed step size: 0.0000317971 New energy: -10089.7042425564 LBFGS step = 0.000031797 Function value and RMS = -10089.7042425564 0.0000209718 after 7051 LBFGS steps Proposed step size: 0.0000332639 New energy: -10089.7042426094 LBFGS step = 0.000033264 Function value and RMS = -10089.7042426094 0.0000246898 after 7052 LBFGS steps Proposed step size: 0.0000156606 New energy: -10089.7042426225 LBFGS step = 0.000015661 Function value and RMS = -10089.7042426225 0.0000165090 after 7053 LBFGS steps Proposed step size: 0.0000559324 New energy: -10089.7042425759 LBFGS step = 0.000055932 Function value and RMS = -10089.7042425759 0.0000149394 after 7054 LBFGS steps Proposed step size: 0.0000273463 New energy: -10089.7042426001 LBFGS step = 0.000027346 Function value and RMS = -10089.7042426001 0.0000174537 after 7055 LBFGS steps Proposed step size: 0.0000795837 New energy: -10089.7042426011 LBFGS step = 0.000079584 Function value and RMS = -10089.7042426011 0.0000179453 after 7056 LBFGS steps Proposed step size: 0.0000524624 New energy: -10089.7042426271 LBFGS step = 0.000052462 Function value and RMS = -10089.7042426271 0.0000378758 after 7057 LBFGS steps Proposed step size: 0.0000018570 New energy: -10089.7042426262 LBFGS step = 0.000001857 Function value and RMS = -10089.7042426262 0.0000181791 after 7058 LBFGS steps Proposed step size: 0.0000077529 New energy: -10089.7042426355 LBFGS step = 0.000007753 Function value and RMS = -10089.7042426355 0.0000134187 after 7059 LBFGS steps Proposed step size: 0.0000245725 New energy: -10089.7042426681 LBFGS step = 0.000024573 Function value and RMS = -10089.7042426681 0.0000160020 after 7060 LBFGS steps Proposed step size: 0.0000591450 New energy: -10089.7042425629 LBFGS step = 0.000059145 Function value and RMS = -10089.7042425629 0.0000220524 after 7061 LBFGS steps Proposed step size: 0.0001200516 New energy: -10089.7042426057 LBFGS step = 0.000120052 Function value and RMS = -10089.7042426057 0.0000468901 after 7062 LBFGS steps Proposed step size: 0.0000181494 New energy: -10089.7042425899 LBFGS step = 0.000018149 Function value and RMS = -10089.7042425899 0.0000130790 after 7063 LBFGS steps Proposed step size: 0.0000016730 New energy: -10089.7042425647 LBFGS step = 0.000001673 Function value and RMS = -10089.7042425647 0.0000120467 after 7064 LBFGS steps Proposed step size: 0.0000227307 New energy: -10089.7042426337 LBFGS step = 0.000022731 Function value and RMS = -10089.7042426337 0.0000163499 after 7065 LBFGS steps Proposed step size: 0.0000515434 New energy: -10089.7042426392 LBFGS step = 0.000051543 Function value and RMS = -10089.7042426392 0.0000277395 after 7066 LBFGS steps Proposed step size: 0.0000743344 New energy: -10089.7042426467 LBFGS step = 0.000074334 Function value and RMS = -10089.7042426467 0.0000210171 after 7067 LBFGS steps Proposed step size: 0.0000259795 New energy: -10089.7042426188 LBFGS step = 0.000025980 Function value and RMS = -10089.7042426188 0.0000136889 after 7068 LBFGS steps Proposed step size: 0.0000421541 New energy: -10089.7042426784 LBFGS step = 0.000042154 Function value and RMS = -10089.7042426784 0.0000182802 after 7069 LBFGS steps Proposed step size: 0.0000318232 New energy: -10089.7042426420 LBFGS step = 0.000031823 Function value and RMS = -10089.7042426420 0.0000211786 after 7070 LBFGS steps Proposed step size: 0.0000373293 New energy: -10089.7042426104 LBFGS step = 0.000037329 Function value and RMS = -10089.7042426104 0.0000183835 after 7071 LBFGS steps Proposed step size: 0.0000931353 New energy: -10089.7042426299 LBFGS step = 0.000093135 Function value and RMS = -10089.7042426299 0.0000472763 after 7072 LBFGS steps Proposed step size: 0.0000087428 New energy: -10089.7042426569 LBFGS step = 0.000008743 Function value and RMS = -10089.7042426569 0.0000151561 after 7073 LBFGS steps Proposed step size: 0.0000011101 New energy: -10089.7042426197 LBFGS step = 0.000001110 Function value and RMS = -10089.7042426197 0.0000131350 after 7074 LBFGS steps Proposed step size: 0.0000362528 New energy: -10089.7042426420 LBFGS step = 0.000036253 Function value and RMS = -10089.7042426420 0.0000161099 after 7075 LBFGS steps Proposed step size: 0.0000561724 New energy: -10089.7042426411 LBFGS step = 0.000056172 Function value and RMS = -10089.7042426411 0.0000303108 after 7076 LBFGS steps Proposed step size: 0.0000550113 New energy: -10089.7042426234 LBFGS step = 0.000055011 Function value and RMS = -10089.7042426234 0.0000166988 after 7077 LBFGS steps Proposed step size: 0.0000535241 New energy: -10089.7042426784 LBFGS step = 0.000053524 Function value and RMS = -10089.7042426784 0.0000132069 after 7078 LBFGS steps Proposed step size: 0.0000470045 New energy: -10089.7042426355 LBFGS step = 0.000047004 Function value and RMS = -10089.7042426355 0.0000203851 after 7079 LBFGS steps Proposed step size: 0.0000360401 New energy: -10089.7042427026 LBFGS step = 0.000036040 Function value and RMS = -10089.7042427026 0.0000173285 after 7080 LBFGS steps Proposed step size: 0.0000162877 New energy: -10089.7042426597 LBFGS step = 0.000016288 Function value and RMS = -10089.7042426597 0.0000140937 after 7081 LBFGS steps Proposed step size: 0.0000446143 New energy: -10089.7042426420 LBFGS step = 0.000044614 Function value and RMS = -10089.7042426420 0.0000273044 after 7082 LBFGS steps Proposed step size: 0.0000257086 New energy: -10089.7042426616 LBFGS step = 0.000025709 Function value and RMS = -10089.7042426616 0.0000183648 after 7083 LBFGS steps Proposed step size: 0.0000154672 New energy: -10089.7042426318 LBFGS step = 0.000015467 Function value and RMS = -10089.7042426318 0.0000147899 after 7084 LBFGS steps Proposed step size: 0.0000702099 New energy: -10089.7042426663 LBFGS step = 0.000070210 Function value and RMS = -10089.7042426663 0.0000190731 after 7085 LBFGS steps Proposed step size: 0.0000501230 New energy: -10089.7042426225 LBFGS step = 0.000050123 Function value and RMS = -10089.7042426225 0.0000283917 after 7086 LBFGS steps Proposed step size: 0.0000045732 New energy: -10089.7042426458 LBFGS step = 0.000004573 Function value and RMS = -10089.7042426458 0.0000163160 after 7087 LBFGS steps Proposed step size: 0.0000168656 New energy: -10089.7042426486 LBFGS step = 0.000016866 Function value and RMS = -10089.7042426486 0.0000128478 after 7088 LBFGS steps Proposed step size: 0.0000194938 New energy: -10089.7042426700 LBFGS step = 0.000019494 Function value and RMS = -10089.7042426700 0.0000151208 after 7089 LBFGS steps Proposed step size: 0.0000647336 New energy: -10089.7042427361 LBFGS step = 0.000064734 Function value and RMS = -10089.7042427361 0.0000326658 after 7090 LBFGS steps Proposed step size: 0.0000518732 New energy: -10089.7042426672 LBFGS step = 0.000051873 Function value and RMS = -10089.7042426672 0.0000152297 after 7091 LBFGS steps Proposed step size: 0.0000050685 New energy: -10089.7042427091 LBFGS step = 0.000005069 Function value and RMS = -10089.7042427091 0.0000115886 after 7092 LBFGS steps Proposed step size: 0.0000247172 New energy: -10089.7042427054 LBFGS step = 0.000024717 Function value and RMS = -10089.7042427054 0.0000152513 after 7093 LBFGS steps Proposed step size: 0.0000418558 New energy: -10089.7042426551 LBFGS step = 0.000041856 Function value and RMS = -10089.7042426551 0.0000322436 after 7094 LBFGS steps Proposed step size: 0.0000111835 New energy: -10089.7042426737 LBFGS step = 0.000011183 Function value and RMS = -10089.7042426737 0.0000162903 after 7095 LBFGS steps Proposed step size: 0.0000245079 New energy: -10089.7042426663 LBFGS step = 0.000024508 Function value and RMS = -10089.7042426663 0.0000117791 after 7096 LBFGS steps Proposed step size: 0.0000234828 New energy: -10089.7042426029 LBFGS step = 0.000023483 Function value and RMS = -10089.7042426029 0.0000136650 after 7097 LBFGS steps Proposed step size: 0.0000463591 New energy: -10089.7042426895 LBFGS step = 0.000046359 Function value and RMS = -10089.7042426895 0.0000170431 after 7098 LBFGS steps Proposed step size: 0.0000957099 New energy: -10089.7042426383 LBFGS step = 0.000095710 Function value and RMS = -10089.7042426383 0.0000613401 after 7099 LBFGS steps Proposed step size: 0.0000244102 New energy: -10089.7042426160 LBFGS step = 0.000024410 Function value and RMS = -10089.7042426160 0.0000133458 after 7100 LBFGS steps Proposed step size: 0.0000022225 New energy: -10089.7042426271 LBFGS step = 0.000002222 Function value and RMS = -10089.7042426271 0.0000106234 after 7101 LBFGS steps Proposed step size: 0.0000183758 New energy: -10089.7042427110 LBFGS step = 0.000018376 Function value and RMS = -10089.7042427110 0.0000140203 after 7102 LBFGS steps Proposed step size: 0.0000413082 New energy: -10089.7042426774 LBFGS step = 0.000041308 Function value and RMS = -10089.7042426774 0.0000243921 after 7103 LBFGS steps Proposed step size: 0.0000610729 New energy: -10089.7042426830 LBFGS step = 0.000061073 Function value and RMS = -10089.7042426830 0.0000175350 after 7104 LBFGS steps Proposed step size: 0.0000409752 New energy: -10089.7042426709 LBFGS step = 0.000040975 Function value and RMS = -10089.7042426709 0.0000143218 after 7105 LBFGS steps Proposed step size: 0.0000455818 New energy: -10089.7042427203 LBFGS step = 0.000045582 Function value and RMS = -10089.7042427203 0.0000160969 after 7106 LBFGS steps Proposed step size: 0.0000261256 New energy: -10089.7042426663 LBFGS step = 0.000026126 Function value and RMS = -10089.7042426663 0.0000175873 after 7107 LBFGS steps Proposed step size: 0.0000581011 New energy: -10089.7042427547 LBFGS step = 0.000058101 Function value and RMS = -10089.7042427547 0.0000267531 after 7108 LBFGS steps Proposed step size: 0.0000304930 New energy: -10089.7042426364 LBFGS step = 0.000030493 Function value and RMS = -10089.7042426364 0.0000183393 after 7109 LBFGS steps Proposed step size: 0.0000033366 New energy: -10089.7042426141 LBFGS step = 0.000003337 Function value and RMS = -10089.7042426141 0.0000139318 after 7110 LBFGS steps Proposed step size: 0.0000193259 New energy: -10089.7042426495 LBFGS step = 0.000019326 Function value and RMS = -10089.7042426495 0.0000149233 after 7111 LBFGS steps Proposed step size: 0.0000524655 New energy: -10089.7042426700 LBFGS step = 0.000052466 Function value and RMS = -10089.7042426700 0.0000293480 after 7112 LBFGS steps Proposed step size: 0.0000206406 New energy: -10089.7042426355 LBFGS step = 0.000020641 Function value and RMS = -10089.7042426355 0.0000155866 after 7113 LBFGS steps Proposed step size: 0.0000438362 New energy: -10089.7042426839 LBFGS step = 0.000043836 Function value and RMS = -10089.7042426839 0.0000127258 after 7114 LBFGS steps Proposed step size: 0.0000272586 New energy: -10089.7042426318 LBFGS step = 0.000027259 Function value and RMS = -10089.7042426318 0.0000144430 after 7115 LBFGS steps Proposed step size: 0.0000628714 New energy: -10089.7042427054 LBFGS step = 0.000062871 Function value and RMS = -10089.7042427054 0.0000360616 after 7116 LBFGS steps Proposed step size: 0.0000292923 New energy: -10089.7042427259 LBFGS step = 0.000029292 Function value and RMS = -10089.7042427259 0.0000141148 after 7117 LBFGS steps Proposed step size: 0.0000041392 New energy: -10089.7042426802 LBFGS step = 0.000004139 Function value and RMS = -10089.7042426802 0.0000116404 after 7118 LBFGS steps Proposed step size: 0.0000080700 New energy: -10089.7042426886 LBFGS step = 0.000008070 Function value and RMS = -10089.7042426886 0.0000145657 after 7119 LBFGS steps Proposed step size: 0.0000422671 New energy: -10089.7042426690 LBFGS step = 0.000042267 Function value and RMS = -10089.7042426690 0.0000280328 after 7120 LBFGS steps Proposed step size: 0.0000319446 New energy: -10089.7042426839 LBFGS step = 0.000031945 Function value and RMS = -10089.7042426839 0.0000153502 after 7121 LBFGS steps Proposed step size: 0.0000394188 New energy: -10089.7042426206 LBFGS step = 0.000039419 Function value and RMS = -10089.7042426206 0.0000114336 after 7122 LBFGS steps Proposed step size: 0.0000417307 New energy: -10089.7042427221 LBFGS step = 0.000041731 Function value and RMS = -10089.7042427221 0.0000149592 after 7123 LBFGS steps Proposed step size: 0.0000473031 New energy: -10089.7042427277 LBFGS step = 0.000047303 Function value and RMS = -10089.7042427277 0.0000281514 after 7124 LBFGS steps Proposed step size: 0.0000232344 New energy: -10089.7042426616 LBFGS step = 0.000023234 Function value and RMS = -10089.7042426616 0.0000166007 after 7125 LBFGS steps Proposed step size: 0.0000126378 New energy: -10089.7042425806 LBFGS step = 0.000012638 Function value and RMS = -10089.7042425806 0.0000130562 after 7126 LBFGS steps Proposed step size: 0.0000101864 New energy: -10089.7042426411 LBFGS step = 0.000010186 Function value and RMS = -10089.7042426411 0.0000160978 after 7127 LBFGS steps Proposed step size: 0.0000415769 New energy: -10089.7042426579 LBFGS step = 0.000041577 Function value and RMS = -10089.7042426579 0.0000269466 after 7128 LBFGS steps Proposed step size: 0.0000291599 New energy: -10089.7042427640 LBFGS step = 0.000029160 Function value and RMS = -10089.7042427640 0.0000160276 after 7129 LBFGS steps Proposed step size: 0.0000381716 New energy: -10089.7042426430 LBFGS step = 0.000038172 Function value and RMS = -10089.7042426430 0.0000135645 after 7130 LBFGS steps Proposed step size: 0.0000404906 New energy: -10089.7042426961 LBFGS step = 0.000040491 Function value and RMS = -10089.7042426961 0.0000172095 after 7131 LBFGS steps Proposed step size: 0.0000527952 New energy: -10089.7042426579 LBFGS step = 0.000052795 Function value and RMS = -10089.7042426579 0.0000227592 after 7132 LBFGS steps Proposed step size: 0.0000174580 New energy: -10089.7042426616 LBFGS step = 0.000017458 Function value and RMS = -10089.7042426616 0.0000146950 after 7133 LBFGS steps Proposed step size: 0.0000145674 New energy: -10089.7042426839 LBFGS step = 0.000014567 Function value and RMS = -10089.7042426839 0.0000135146 after 7134 LBFGS steps Proposed step size: 0.0000138185 New energy: -10089.7042426337 LBFGS step = 0.000013819 Function value and RMS = -10089.7042426337 0.0000173204 after 7135 LBFGS steps Proposed step size: 0.0000271781 New energy: -10089.7042426411 LBFGS step = 0.000027178 Function value and RMS = -10089.7042426411 0.0000147372 after 7136 LBFGS steps Proposed step size: 0.0000547642 New energy: -10089.7042426923 LBFGS step = 0.000054764 Function value and RMS = -10089.7042426923 0.0000214960 after 7137 LBFGS steps Proposed step size: 0.0000401248 New energy: -10089.7042426756 LBFGS step = 0.000040125 Function value and RMS = -10089.7042426756 0.0000150154 after 7138 LBFGS steps Proposed step size: 0.0000185835 New energy: -10089.7042426709 LBFGS step = 0.000018584 Function value and RMS = -10089.7042426709 0.0000137644 after 7139 LBFGS steps Proposed step size: 0.0000409703 New energy: -10089.7042426746 LBFGS step = 0.000040970 Function value and RMS = -10089.7042426746 0.0000193929 after 7140 LBFGS steps Proposed step size: 0.0000333314 New energy: -10089.7042426839 LBFGS step = 0.000033331 Function value and RMS = -10089.7042426839 0.0000209333 after 7141 LBFGS steps Proposed step size: 0.0000099007 New energy: -10089.7042426541 LBFGS step = 0.000009901 Function value and RMS = -10089.7042426541 0.0000146451 after 7142 LBFGS steps Proposed step size: 0.0000295127 New energy: -10089.7042426970 LBFGS step = 0.000029513 Function value and RMS = -10089.7042426970 0.0000142216 after 7143 LBFGS steps Proposed step size: 0.0000290093 New energy: -10089.7042427035 LBFGS step = 0.000029009 Function value and RMS = -10089.7042427035 0.0000173120 after 7144 LBFGS steps Proposed step size: 0.0000350839 New energy: -10089.7042427203 LBFGS step = 0.000035084 Function value and RMS = -10089.7042427203 0.0000149180 after 7145 LBFGS steps Proposed step size: 0.0000635697 New energy: -10089.7042426420 LBFGS step = 0.000063570 Function value and RMS = -10089.7042426420 0.0000304407 after 7146 LBFGS steps Proposed step size: 0.0000070627 New energy: -10089.7042427110 LBFGS step = 0.000007063 Function value and RMS = -10089.7042427110 0.0000120429 after 7147 LBFGS steps Proposed step size: 0.0000015467 New energy: -10089.7042426951 LBFGS step = 0.000001547 Function value and RMS = -10089.7042426951 0.0000116968 after 7148 LBFGS steps Proposed step size: 0.0000215395 New energy: -10089.7042427184 LBFGS step = 0.000021540 Function value and RMS = -10089.7042427184 0.0000148762 after 7149 LBFGS steps Proposed step size: 0.0000428858 New energy: -10089.7042427203 LBFGS step = 0.000042886 Function value and RMS = -10089.7042427203 0.0000276729 after 7150 LBFGS steps Proposed step size: 0.0000376537 New energy: -10089.7042427212 LBFGS step = 0.000037654 Function value and RMS = -10089.7042427212 0.0000144441 after 7151 LBFGS steps Proposed step size: 0.0000402820 New energy: -10089.7042426970 LBFGS step = 0.000040282 Function value and RMS = -10089.7042426970 0.0000115144 after 7152 LBFGS steps Proposed step size: 0.0000338204 New energy: -10089.7042427482 LBFGS step = 0.000033820 Function value and RMS = -10089.7042427482 0.0000157801 after 7153 LBFGS steps Proposed step size: 0.0000530963 New energy: -10089.7042426979 LBFGS step = 0.000053096 Function value and RMS = -10089.7042426979 0.0000239245 after 7154 LBFGS steps Proposed step size: 0.0000134848 New energy: -10089.7042427016 LBFGS step = 0.000013485 Function value and RMS = -10089.7042427016 0.0000137796 after 7155 LBFGS steps Proposed step size: 0.0000137747 New energy: -10089.7042426411 LBFGS step = 0.000013775 Function value and RMS = -10089.7042426411 0.0000131780 after 7156 LBFGS steps Proposed step size: 0.0000205002 New energy: -10089.7042426188 LBFGS step = 0.000020500 Function value and RMS = -10089.7042426188 0.0000167273 after 7157 LBFGS steps Proposed step size: 0.0000487407 New energy: -10089.7042426756 LBFGS step = 0.000048741 Function value and RMS = -10089.7042426756 0.0000210720 after 7158 LBFGS steps Proposed step size: 0.0000261812 New energy: -10089.7042426346 LBFGS step = 0.000026181 Function value and RMS = -10089.7042426346 0.0000126834 after 7159 LBFGS steps Proposed step size: 0.0000322670 New energy: -10089.7042427007 LBFGS step = 0.000032267 Function value and RMS = -10089.7042427007 0.0000136575 after 7160 LBFGS steps Proposed step size: 0.0000264587 New energy: -10089.7042426597 LBFGS step = 0.000026459 Function value and RMS = -10089.7042426597 0.0000173311 after 7161 LBFGS steps Proposed step size: 0.0000405308 New energy: -10089.7042427128 LBFGS step = 0.000040531 Function value and RMS = -10089.7042427128 0.0000195018 after 7162 LBFGS steps Proposed step size: 0.0000144114 New energy: -10089.7042427026 LBFGS step = 0.000014411 Function value and RMS = -10089.7042427026 0.0000135601 after 7163 LBFGS steps Proposed step size: 0.0000110921 New energy: -10089.7042427612 LBFGS step = 0.000011092 Function value and RMS = -10089.7042427612 0.0000138084 after 7164 LBFGS steps Proposed step size: 0.0000204098 New energy: -10089.7042426849 LBFGS step = 0.000020410 Function value and RMS = -10089.7042426849 0.0000162183 after 7165 LBFGS steps Proposed step size: 0.0000568059 New energy: -10089.7042426635 LBFGS step = 0.000056806 Function value and RMS = -10089.7042426635 0.0000264568 after 7166 LBFGS steps Proposed step size: 0.0000188171 New energy: -10089.7042427557 LBFGS step = 0.000018817 Function value and RMS = -10089.7042427557 0.0000126586 after 7167 LBFGS steps Proposed step size: 0.0000153457 New energy: -10089.7042427305 LBFGS step = 0.000015346 Function value and RMS = -10089.7042427305 0.0000123813 after 7168 LBFGS steps Proposed step size: 0.0000240799 New energy: -10089.7042427072 LBFGS step = 0.000024080 Function value and RMS = -10089.7042427072 0.0000147756 after 7169 LBFGS steps Proposed step size: 0.0000474678 New energy: -10089.7042426411 LBFGS step = 0.000047468 Function value and RMS = -10089.7042426411 0.0000363346 after 7170 LBFGS steps Proposed step size: 0.0000060887 New energy: -10089.7042425992 LBFGS step = 0.000006089 Function value and RMS = -10089.7042425992 0.0000129232 after 7171 LBFGS steps Proposed step size: 0.0000050963 New energy: -10089.7042427156 LBFGS step = 0.000005096 Function value and RMS = -10089.7042427156 0.0000101733 after 7172 LBFGS steps Proposed step size: 0.0000128245 New energy: -10089.7042427324 LBFGS step = 0.000012825 Function value and RMS = -10089.7042427324 0.0000128606 after 7173 LBFGS steps Proposed step size: 0.0000290861 New energy: -10089.7042427463 LBFGS step = 0.000029086 Function value and RMS = -10089.7042427463 0.0000161981 after 7174 LBFGS steps Proposed step size: 0.0000655536 New energy: -10089.7042426988 LBFGS step = 0.000065554 Function value and RMS = -10089.7042426988 0.0000455303 after 7175 LBFGS steps Proposed step size: 0.0000035954 New energy: -10089.7042426514 LBFGS step = 0.000003595 Function value and RMS = -10089.7042426514 0.0000116060 after 7176 LBFGS steps Proposed step size: 0.0000031249 New energy: -10089.7042427175 LBFGS step = 0.000003125 Function value and RMS = -10089.7042427175 0.0000100401 after 7177 LBFGS steps Proposed step size: 0.0000192855 New energy: -10089.7042426709 LBFGS step = 0.000019286 Function value and RMS = -10089.7042426709 0.0000131626 after 7178 LBFGS steps Proposed step size: 0.0000349248 New energy: -10089.7042427240 LBFGS step = 0.000034925 Function value and RMS = -10089.7042427240 0.0000183205 after 7179 LBFGS steps Proposed step size: 0.0000681567 New energy: -10089.7042426905 LBFGS step = 0.000068157 Function value and RMS = -10089.7042426905 0.0000285332 after 7180 LBFGS steps Proposed step size: 0.0000018238 New energy: -10089.7042427426 LBFGS step = 0.000001824 Function value and RMS = -10089.7042427426 0.0000109666 after 7181 LBFGS steps Proposed step size: 0.0000045084 New energy: -10089.7042427063 LBFGS step = 0.000004508 Function value and RMS = -10089.7042427063 0.0000113200 after 7182 LBFGS steps Proposed step size: 0.0000160320 New energy: -10089.7042427417 LBFGS step = 0.000016032 Function value and RMS = -10089.7042427417 0.0000143250 after 7183 LBFGS steps Proposed step size: 0.0000410822 New energy: -10089.7042426849 LBFGS step = 0.000041082 Function value and RMS = -10089.7042426849 0.0000250504 after 7184 LBFGS steps Proposed step size: 0.0000498240 New energy: -10089.7042427408 LBFGS step = 0.000049824 Function value and RMS = -10089.7042427408 0.0000157456 after 7185 LBFGS steps Proposed step size: 0.0000159272 New energy: -10089.7042427463 LBFGS step = 0.000015927 Function value and RMS = -10089.7042427463 0.0000111300 after 7186 LBFGS steps Proposed step size: 0.0000276177 New energy: -10089.7042426942 LBFGS step = 0.000027618 Function value and RMS = -10089.7042426942 0.0000166622 after 7187 LBFGS steps Proposed step size: 0.0000244452 New energy: -10089.7042426383 LBFGS step = 0.000024445 Function value and RMS = -10089.7042426383 0.0000198057 after 7188 LBFGS steps Proposed step size: 0.0000207219 New energy: -10089.7042427473 LBFGS step = 0.000020722 Function value and RMS = -10089.7042427473 0.0000162332 after 7189 LBFGS steps Proposed step size: 0.0000540730 New energy: -10089.7042427035 LBFGS step = 0.000054073 Function value and RMS = -10089.7042427035 0.0000297113 after 7190 LBFGS steps Proposed step size: 0.0000149612 New energy: -10089.7042427203 LBFGS step = 0.000014961 Function value and RMS = -10089.7042427203 0.0000150334 after 7191 LBFGS steps Proposed step size: 0.0000008405 New energy: -10089.7042426839 LBFGS step = 0.000000840 Function value and RMS = -10089.7042426839 0.0000127021 after 7192 LBFGS steps Proposed step size: 0.0000345084 New energy: -10089.7042427463 LBFGS step = 0.000034508 Function value and RMS = -10089.7042427463 0.0000165489 after 7193 LBFGS steps Proposed step size: 0.0000508333 New energy: -10089.7042427203 LBFGS step = 0.000050833 Function value and RMS = -10089.7042427203 0.0000348399 after 7194 LBFGS steps Proposed step size: 0.0000033631 New energy: -10089.7042427184 LBFGS step = 0.000003363 Function value and RMS = -10089.7042427184 0.0000132215 after 7195 LBFGS steps Proposed step size: 0.0000108614 New energy: -10089.7042426905 LBFGS step = 0.000010861 Function value and RMS = -10089.7042426905 0.0000098520 after 7196 LBFGS steps Proposed step size: 0.0000306400 New energy: -10089.7042426821 LBFGS step = 0.000030640 Function value and RMS = -10089.7042426821 0.0000136006 after 7197 LBFGS steps Proposed step size: 0.0000318716 New energy: -10089.7042427026 LBFGS step = 0.000031872 Function value and RMS = -10089.7042427026 0.0000146017 after 7198 LBFGS steps Proposed step size: 0.0000811588 New energy: -10089.7042427743 LBFGS step = 0.000081159 Function value and RMS = -10089.7042427743 0.0000519041 after 7199 LBFGS steps Proposed step size: 0.0000104580 New energy: -10089.7042427622 LBFGS step = 0.000010458 Function value and RMS = -10089.7042427622 0.0000143595 after 7200 LBFGS steps Proposed step size: 0.0000013655 New energy: -10089.7042427044 LBFGS step = 0.000001366 Function value and RMS = -10089.7042427044 0.0000094963 after 7201 LBFGS steps Proposed step size: 0.0000179601 New energy: -10089.7042426867 LBFGS step = 0.000017960 Function value and RMS = -10089.7042426867 0.0000124916 after 7202 LBFGS steps Proposed step size: 0.0000300690 New energy: -10089.7042426867 LBFGS step = 0.000030069 Function value and RMS = -10089.7042426867 0.0000168043 after 7203 LBFGS steps Proposed step size: 0.0000748344 New energy: -10089.7042426812 LBFGS step = 0.000074834 Function value and RMS = -10089.7042426812 0.0000253137 after 7204 LBFGS steps Proposed step size: 0.0000040441 New energy: -10089.7042427026 LBFGS step = 0.000004044 Function value and RMS = -10089.7042427026 0.0000105507 after 7205 LBFGS steps Proposed step size: 0.0000064869 New energy: -10089.7042426979 LBFGS step = 0.000006487 Function value and RMS = -10089.7042426979 0.0000119824 after 7206 LBFGS steps Proposed step size: 0.0000201545 New energy: -10089.7042427538 LBFGS step = 0.000020155 Function value and RMS = -10089.7042427538 0.0000146481 after 7207 LBFGS steps Proposed step size: 0.0000566628 New energy: -10089.7042426979 LBFGS step = 0.000056663 Function value and RMS = -10089.7042426979 0.0000448943 after 7208 LBFGS steps Proposed step size: 0.0000043170 New energy: -10089.7042427780 LBFGS step = 0.000004317 Function value and RMS = -10089.7042427780 0.0000119155 after 7209 LBFGS steps Proposed step size: 0.0000078127 New energy: -10089.7042427175 LBFGS step = 0.000007813 Function value and RMS = -10089.7042427175 0.0000091657 after 7210 LBFGS steps Proposed step size: 0.0000240302 New energy: -10089.7042427473 LBFGS step = 0.000024030 Function value and RMS = -10089.7042427473 0.0000121630 after 7211 LBFGS steps Proposed step size: 0.0000351717 New energy: -10089.7042427203 LBFGS step = 0.000035172 Function value and RMS = -10089.7042427203 0.0000160454 after 7212 LBFGS steps Proposed step size: 0.0000791788 New energy: -10089.7042427156 LBFGS step = 0.000079179 Function value and RMS = -10089.7042427156 0.0000369740 after 7213 LBFGS steps Proposed step size: 0.0000082118 New energy: -10089.7042427026 LBFGS step = 0.000008212 Function value and RMS = -10089.7042427026 0.0000114573 after 7214 LBFGS steps Proposed step size: 0.0000026177 New energy: -10089.7042427668 LBFGS step = 0.000002618 Function value and RMS = -10089.7042427668 0.0000101812 after 7215 LBFGS steps Proposed step size: 0.0000105821 New energy: -10089.7042427296 LBFGS step = 0.000010582 Function value and RMS = -10089.7042427296 0.0000129230 after 7216 LBFGS steps Proposed step size: 0.0000319675 New energy: -10089.7042427119 LBFGS step = 0.000031967 Function value and RMS = -10089.7042427119 0.0000187410 after 7217 LBFGS steps Proposed step size: 0.0000628397 New energy: -10089.7042427026 LBFGS step = 0.000062840 Function value and RMS = -10089.7042427026 0.0000230438 after 7218 LBFGS steps Proposed step size: 0.0000117146 New energy: -10089.7042427436 LBFGS step = 0.000011715 Function value and RMS = -10089.7042427436 0.0000111642 after 7219 LBFGS steps Proposed step size: 0.0000191406 New energy: -10089.7042427119 LBFGS step = 0.000019141 Function value and RMS = -10089.7042427119 0.0000130081 after 7220 LBFGS steps Proposed step size: 0.0000232843 New energy: -10089.7042427622 LBFGS step = 0.000023284 Function value and RMS = -10089.7042427622 0.0000158815 after 7221 LBFGS steps Proposed step size: 0.0000601062 New energy: -10089.7042427650 LBFGS step = 0.000060106 Function value and RMS = -10089.7042427650 0.0000349508 after 7222 LBFGS steps Proposed step size: 0.0000280448 New energy: -10089.7042427771 LBFGS step = 0.000028045 Function value and RMS = -10089.7042427771 0.0000141329 after 7223 LBFGS steps Proposed step size: 0.0000065837 New energy: -10089.7042426812 LBFGS step = 0.000006584 Function value and RMS = -10089.7042426812 0.0000110526 after 7224 LBFGS steps Proposed step size: 0.0000182611 New energy: -10089.7042427221 LBFGS step = 0.000018261 Function value and RMS = -10089.7042427221 0.0000146336 after 7225 LBFGS steps Proposed step size: 0.0000359542 New energy: -10089.7042427678 LBFGS step = 0.000035954 Function value and RMS = -10089.7042427678 0.0000216775 after 7226 LBFGS steps Proposed step size: 0.0000395156 New energy: -10089.7042427398 LBFGS step = 0.000039516 Function value and RMS = -10089.7042427398 0.0000152354 after 7227 LBFGS steps Proposed step size: 0.0000383658 New energy: -10089.7042427091 LBFGS step = 0.000038366 Function value and RMS = -10089.7042427091 0.0000120882 after 7228 LBFGS steps Proposed step size: 0.0000464955 New energy: -10089.7042427491 LBFGS step = 0.000046495 Function value and RMS = -10089.7042427491 0.0000230057 after 7229 LBFGS steps Proposed step size: 0.0000120163 New energy: -10089.7042427855 LBFGS step = 0.000012016 Function value and RMS = -10089.7042427855 0.0000159667 after 7230 LBFGS steps Proposed step size: 0.0000131615 New energy: -10089.7042427594 LBFGS step = 0.000013161 Function value and RMS = -10089.7042427594 0.0000147270 after 7231 LBFGS steps Proposed step size: 0.0000286092 New energy: -10089.7042428153 LBFGS step = 0.000028609 Function value and RMS = -10089.7042428153 0.0000148849 after 7232 LBFGS steps Proposed step size: 0.0000462262 New energy: -10089.7042427510 LBFGS step = 0.000046226 Function value and RMS = -10089.7042427510 0.0000269751 after 7233 LBFGS steps Proposed step size: 0.0000296863 New energy: -10089.7042427324 LBFGS step = 0.000029686 Function value and RMS = -10089.7042427324 0.0000157612 after 7234 LBFGS steps Proposed step size: 0.0000294624 New energy: -10089.7042427901 LBFGS step = 0.000029462 Function value and RMS = -10089.7042427901 0.0000131480 after 7235 LBFGS steps Proposed step size: 0.0000318093 New energy: -10089.7042427016 LBFGS step = 0.000031809 Function value and RMS = -10089.7042427016 0.0000160715 after 7236 LBFGS steps Proposed step size: 0.0000462811 New energy: -10089.7042427575 LBFGS step = 0.000046281 Function value and RMS = -10089.7042427575 0.0000271425 after 7237 LBFGS steps Proposed step size: 0.0000087503 New energy: -10089.7042428143 LBFGS step = 0.000008750 Function value and RMS = -10089.7042428143 0.0000144539 after 7238 LBFGS steps Proposed step size: 0.0000162927 New energy: -10089.7042427761 LBFGS step = 0.000016293 Function value and RMS = -10089.7042427761 0.0000134153 after 7239 LBFGS steps Proposed step size: 0.0000228633 New energy: -10089.7042427473 LBFGS step = 0.000022863 Function value and RMS = -10089.7042427473 0.0000146629 after 7240 LBFGS steps Proposed step size: 0.0000499929 New energy: -10089.7042427575 LBFGS step = 0.000049993 Function value and RMS = -10089.7042427575 0.0000266094 after 7241 LBFGS steps Proposed step size: 0.0000494719 New energy: -10089.7042427417 LBFGS step = 0.000049472 Function value and RMS = -10089.7042427417 0.0000129300 after 7242 LBFGS steps Proposed step size: 0.0000124521 New energy: -10089.7042426905 LBFGS step = 0.000012452 Function value and RMS = -10089.7042426905 0.0000109869 after 7243 LBFGS steps Proposed step size: 0.0000274071 New energy: -10089.7042427743 LBFGS step = 0.000027407 Function value and RMS = -10089.7042427743 0.0000160889 after 7244 LBFGS steps Proposed step size: 0.0000416850 New energy: -10089.7042427883 LBFGS step = 0.000041685 Function value and RMS = -10089.7042427883 0.0000338593 after 7245 LBFGS steps Proposed step size: 0.0000014466 New energy: -10089.7042427799 LBFGS step = 0.000001447 Function value and RMS = -10089.7042427799 0.0000135606 after 7246 LBFGS steps Proposed step size: 0.0000113807 New energy: -10089.7042427706 LBFGS step = 0.000011381 Function value and RMS = -10089.7042427706 0.0000103714 after 7247 LBFGS steps Proposed step size: 0.0000256276 New energy: -10089.7042426961 LBFGS step = 0.000025628 Function value and RMS = -10089.7042426961 0.0000138404 after 7248 LBFGS steps Proposed step size: 0.0000371966 New energy: -10089.7042427752 LBFGS step = 0.000037197 Function value and RMS = -10089.7042427752 0.0000145251 after 7249 LBFGS steps Proposed step size: 0.0001133096 New energy: -10089.7042427808 LBFGS step = 0.000113310 Function value and RMS = -10089.7042427808 0.0000698953 after 7250 LBFGS steps Proposed step size: 0.0000322494 New energy: -10089.7042427352 LBFGS step = 0.000032249 Function value and RMS = -10089.7042427352 0.0000127576 after 7251 LBFGS steps Proposed step size: 0.0000018603 New energy: -10089.7042427640 LBFGS step = 0.000001860 Function value and RMS = -10089.7042427640 0.0000090750 after 7252 LBFGS steps Proposed step size: 0.0000188268 New energy: -10089.7042427966 LBFGS step = 0.000018827 Function value and RMS = -10089.7042427966 0.0000113866 after 7253 LBFGS steps Proposed step size: 0.0000295988 New energy: -10089.7042427640 LBFGS step = 0.000029599 Function value and RMS = -10089.7042427640 0.0000162074 after 7254 LBFGS steps Proposed step size: 0.0000659140 New energy: -10089.7042427557 LBFGS step = 0.000065914 Function value and RMS = -10089.7042427557 0.0000200884 after 7255 LBFGS steps Proposed step size: 0.0000103167 New energy: -10089.7042427538 LBFGS step = 0.000010317 Function value and RMS = -10089.7042427538 0.0000110347 after 7256 LBFGS steps Proposed step size: 0.0000122881 New energy: -10089.7042428069 LBFGS step = 0.000012288 Function value and RMS = -10089.7042428069 0.0000131007 after 7257 LBFGS steps Proposed step size: 0.0000223464 New energy: -10089.7042427678 LBFGS step = 0.000022346 Function value and RMS = -10089.7042427678 0.0000160813 after 7258 LBFGS steps Proposed step size: 0.0000531069 New energy: -10089.7042427957 LBFGS step = 0.000053107 Function value and RMS = -10089.7042427957 0.0000333709 after 7259 LBFGS steps Proposed step size: 0.0000091173 New energy: -10089.7042427408 LBFGS step = 0.000009117 Function value and RMS = -10089.7042427408 0.0000116414 after 7260 LBFGS steps Proposed step size: 0.0000088868 New energy: -10089.7042427827 LBFGS step = 0.000008887 Function value and RMS = -10089.7042427827 0.0000105459 after 7261 LBFGS steps Proposed step size: 0.0000221076 New energy: -10089.7042428022 LBFGS step = 0.000022108 Function value and RMS = -10089.7042428022 0.0000134967 after 7262 LBFGS steps Proposed step size: 0.0000426887 New energy: -10089.7042427510 LBFGS step = 0.000042689 Function value and RMS = -10089.7042427510 0.0000240321 after 7263 LBFGS steps Proposed step size: 0.0000415625 New energy: -10089.7042427510 LBFGS step = 0.000041562 Function value and RMS = -10089.7042427510 0.0000143258 after 7264 LBFGS steps Proposed step size: 0.0000155500 New energy: -10089.7042427761 LBFGS step = 0.000015550 Function value and RMS = -10089.7042427761 0.0000107974 after 7265 LBFGS steps Proposed step size: 0.0000256766 New energy: -10089.7042427752 LBFGS step = 0.000025677 Function value and RMS = -10089.7042427752 0.0000170530 after 7266 LBFGS steps Proposed step size: 0.0000248995 New energy: -10089.7042427640 LBFGS step = 0.000024900 Function value and RMS = -10089.7042427640 0.0000196697 after 7267 LBFGS steps Proposed step size: 0.0000206074 New energy: -10089.7042427585 LBFGS step = 0.000020607 Function value and RMS = -10089.7042427585 0.0000151274 after 7268 LBFGS steps Proposed step size: 0.0000569867 New energy: -10089.7042427855 LBFGS step = 0.000056987 Function value and RMS = -10089.7042427855 0.0000219766 after 7269 LBFGS steps Proposed step size: 0.0000198562 New energy: -10089.7042427240 LBFGS step = 0.000019856 Function value and RMS = -10089.7042427240 0.0000162911 after 7270 LBFGS steps Proposed step size: 0.0000067248 New energy: -10089.7042427994 LBFGS step = 0.000006725 Function value and RMS = -10089.7042427994 0.0000142691 after 7271 LBFGS steps Proposed step size: 0.0000582893 New energy: -10089.7042427845 LBFGS step = 0.000058289 Function value and RMS = -10089.7042427845 0.0000235040 after 7272 LBFGS steps Proposed step size: 0.0000418534 New energy: -10089.7042427808 LBFGS step = 0.000041853 Function value and RMS = -10089.7042427808 0.0000268074 after 7273 LBFGS steps Proposed step size: 0.0000066750 New energy: -10089.7042427612 LBFGS step = 0.000006675 Function value and RMS = -10089.7042427612 0.0000126828 after 7274 LBFGS steps Proposed step size: 0.0000084155 New energy: -10089.7042428320 LBFGS step = 0.000008416 Function value and RMS = -10089.7042428320 0.0000089934 after 7275 LBFGS steps Proposed step size: 0.0000288373 New energy: -10089.7042428115 LBFGS step = 0.000028837 Function value and RMS = -10089.7042428115 0.0000138762 after 7276 LBFGS steps Proposed step size: 0.0000391994 New energy: -10089.7042428367 LBFGS step = 0.000039199 Function value and RMS = -10089.7042428367 0.0000150142 after 7277 LBFGS steps Proposed step size: 0.0000874628 New energy: -10089.7042427594 LBFGS step = 0.000087463 Function value and RMS = -10089.7042427594 0.0000522990 after 7278 LBFGS steps Proposed step size: 0.0000175049 New energy: -10089.7042427501 LBFGS step = 0.000017505 Function value and RMS = -10089.7042427501 0.0000140700 after 7279 LBFGS steps Proposed step size: 0.0000033778 New energy: -10089.7042427920 LBFGS step = 0.000003378 Function value and RMS = -10089.7042427920 0.0000082920 after 7280 LBFGS steps Proposed step size: 0.0000171848 New energy: -10089.7042428385 LBFGS step = 0.000017185 Function value and RMS = -10089.7042428385 0.0000112074 after 7281 LBFGS steps Proposed step size: 0.0000280255 New energy: -10089.7042427342 LBFGS step = 0.000028026 Function value and RMS = -10089.7042427342 0.0000132856 after 7282 LBFGS steps Proposed step size: 0.0000965902 New energy: -10089.7042427780 LBFGS step = 0.000096590 Function value and RMS = -10089.7042427780 0.0000618370 after 7283 LBFGS steps Proposed step size: 0.0000228863 New energy: -10089.7042428311 LBFGS step = 0.000022886 Function value and RMS = -10089.7042428311 0.0000103601 after 7284 LBFGS steps Proposed step size: 0.0000014692 New energy: -10089.7042427873 LBFGS step = 0.000001469 Function value and RMS = -10089.7042427873 0.0000086769 after 7285 LBFGS steps Proposed step size: 0.0000215117 New energy: -10089.7042428134 LBFGS step = 0.000021512 Function value and RMS = -10089.7042428134 0.0000109358 after 7286 LBFGS steps Proposed step size: 0.0000319884 New energy: -10089.7042427473 LBFGS step = 0.000031988 Function value and RMS = -10089.7042427473 0.0000231665 after 7287 LBFGS steps Proposed step size: 0.0000332343 New energy: -10089.7042427454 LBFGS step = 0.000033234 Function value and RMS = -10089.7042427454 0.0000118750 after 7288 LBFGS steps Proposed step size: 0.0000214739 New energy: -10089.7042427827 LBFGS step = 0.000021474 Function value and RMS = -10089.7042427827 0.0000092739 after 7289 LBFGS steps Proposed step size: 0.0000273047 New energy: -10089.7042428125 LBFGS step = 0.000027305 Function value and RMS = -10089.7042428125 0.0000134785 after 7290 LBFGS steps Proposed step size: 0.0000349231 New energy: -10089.7042428181 LBFGS step = 0.000034923 Function value and RMS = -10089.7042428181 0.0000199690 after 7291 LBFGS steps Proposed step size: 0.0000055032 New energy: -10089.7042428004 LBFGS step = 0.000005503 Function value and RMS = -10089.7042428004 0.0000114052 after 7292 LBFGS steps Proposed step size: 0.0000138657 New energy: -10089.7042427473 LBFGS step = 0.000013866 Function value and RMS = -10089.7042427473 0.0000099087 after 7293 LBFGS steps Proposed step size: 0.0000140415 New energy: -10089.7042428199 LBFGS step = 0.000014041 Function value and RMS = -10089.7042428199 0.0000117564 after 7294 LBFGS steps Proposed step size: 0.0000401514 New energy: -10089.7042427808 LBFGS step = 0.000040151 Function value and RMS = -10089.7042427808 0.0000218234 after 7295 LBFGS steps Proposed step size: 0.0000163418 New energy: -10089.7042427976 LBFGS step = 0.000016342 Function value and RMS = -10089.7042427976 0.0000110294 after 7296 LBFGS steps Proposed step size: 0.0000071289 New energy: -10089.7042427640 LBFGS step = 0.000007129 Function value and RMS = -10089.7042427640 0.0000105362 after 7297 LBFGS steps Proposed step size: 0.0000205539 New energy: -10089.7042428050 LBFGS step = 0.000020554 Function value and RMS = -10089.7042428050 0.0000127987 after 7298 LBFGS steps Proposed step size: 0.0000431734 New energy: -10089.7042427976 LBFGS step = 0.000043173 Function value and RMS = -10089.7042427976 0.0000297237 after 7299 LBFGS steps Proposed step size: 0.0000039540 New energy: -10089.7042427706 LBFGS step = 0.000003954 Function value and RMS = -10089.7042427706 0.0000109021 after 7300 LBFGS steps Proposed step size: 0.0000081128 New energy: -10089.7042428060 LBFGS step = 0.000008113 Function value and RMS = -10089.7042428060 0.0000086510 after 7301 LBFGS steps Proposed step size: 0.0000169413 New energy: -10089.7042428013 LBFGS step = 0.000016941 Function value and RMS = -10089.7042428013 0.0000103082 after 7302 LBFGS steps Proposed step size: 0.0000288642 New energy: -10089.7042427864 LBFGS step = 0.000028864 Function value and RMS = -10089.7042427864 0.0000132955 after 7303 LBFGS steps Proposed step size: 0.0000597678 New energy: -10089.7042427510 LBFGS step = 0.000059768 Function value and RMS = -10089.7042427510 0.0000290489 after 7304 LBFGS steps Proposed step size: 0.0000098346 New energy: -10089.7042427827 LBFGS step = 0.000009835 Function value and RMS = -10089.7042427827 0.0000083785 after 7305 LBFGS steps Proposed step size: 0.0000021946 New energy: -10089.7042427091 LBFGS step = 0.000002195 Function value and RMS = -10089.7042427091 0.0000079604 after 7306 LBFGS steps Proposed step size: 0.0000098112 New energy: -10089.7042428320 LBFGS step = 0.000009811 Function value and RMS = -10089.7042428320 0.0000109995 after 7307 LBFGS steps Proposed step size: 0.0000282175 New energy: -10089.7042428348 LBFGS step = 0.000028217 Function value and RMS = -10089.7042428348 0.0000230941 after 7308 LBFGS steps Proposed step size: 0.0000198961 New energy: -10089.7042427901 LBFGS step = 0.000019896 Function value and RMS = -10089.7042427901 0.0000110406 after 7309 LBFGS steps Proposed step size: 0.0000211388 New energy: -10089.7042427678 LBFGS step = 0.000021139 Function value and RMS = -10089.7042427678 0.0000091200 after 7310 LBFGS steps Proposed step size: 0.0000237023 New energy: -10089.7042427836 LBFGS step = 0.000023702 Function value and RMS = -10089.7042427836 0.0000110611 after 7311 LBFGS steps Proposed step size: 0.0000372979 New energy: -10089.7042427491 LBFGS step = 0.000037298 Function value and RMS = -10089.7042427491 0.0000208992 after 7312 LBFGS steps Proposed step size: 0.0000193843 New energy: -10089.7042427957 LBFGS step = 0.000019384 Function value and RMS = -10089.7042427957 0.0000118255 after 7313 LBFGS steps Proposed step size: 0.0000073171 New energy: -10089.7042428087 LBFGS step = 0.000007317 Function value and RMS = -10089.7042428087 0.0000095239 after 7314 LBFGS steps Proposed step size: 0.0000108116 New energy: -10089.7042428171 LBFGS step = 0.000010812 Function value and RMS = -10089.7042428171 0.0000121889 after 7315 LBFGS steps Proposed step size: 0.0000238386 New energy: -10089.7042427538 LBFGS step = 0.000023839 Function value and RMS = -10089.7042427538 0.0000204258 after 7316 LBFGS steps Proposed step size: 0.0000141957 New energy: -10089.7042427752 LBFGS step = 0.000014196 Function value and RMS = -10089.7042427752 0.0000117437 after 7317 LBFGS steps Proposed step size: 0.0000280106 New energy: -10089.7042428581 LBFGS step = 0.000028011 Function value and RMS = -10089.7042428581 0.0000106383 after 7318 LBFGS steps Proposed step size: 0.0000234983 New energy: -10089.7042427789 LBFGS step = 0.000023498 Function value and RMS = -10089.7042427789 0.0000117197 after 7319 LBFGS steps Proposed step size: 0.0000560513 New energy: -10089.7042427594 LBFGS step = 0.000056051 Function value and RMS = -10089.7042427594 0.0000306820 after 7320 LBFGS steps Proposed step size: 0.0000130415 New energy: -10089.7042427491 LBFGS step = 0.000013041 Function value and RMS = -10089.7042427491 0.0000120304 after 7321 LBFGS steps Proposed step size: 0.0000020685 New energy: -10089.7042427976 LBFGS step = 0.000002068 Function value and RMS = -10089.7042427976 0.0000096295 after 7322 LBFGS steps Proposed step size: 0.0000102566 New energy: -10089.7042427920 LBFGS step = 0.000010257 Function value and RMS = -10089.7042427920 0.0000114728 after 7323 LBFGS steps Proposed step size: 0.0000278062 New energy: -10089.7042427687 LBFGS step = 0.000027806 Function value and RMS = -10089.7042427687 0.0000187750 after 7324 LBFGS steps Proposed step size: 0.0000364070 New energy: -10089.7042428646 LBFGS step = 0.000036407 Function value and RMS = -10089.7042428646 0.0000116664 after 7325 LBFGS steps Proposed step size: 0.0000192156 New energy: -10089.7042427566 LBFGS step = 0.000019216 Function value and RMS = -10089.7042427566 0.0000093010 after 7326 LBFGS steps Proposed step size: 0.0000325568 New energy: -10089.7042428162 LBFGS step = 0.000032557 Function value and RMS = -10089.7042428162 0.0000149511 after 7327 LBFGS steps Proposed step size: 0.0000158781 New energy: -10089.7042427966 LBFGS step = 0.000015878 Function value and RMS = -10089.7042427966 0.0000142374 after 7328 LBFGS steps Proposed step size: 0.0000110599 New energy: -10089.7042428302 LBFGS step = 0.000011060 Function value and RMS = -10089.7042428302 0.0000120040 after 7329 LBFGS steps Proposed step size: 0.0000324829 New energy: -10089.7042428311 LBFGS step = 0.000032483 Function value and RMS = -10089.7042428311 0.0000197748 after 7330 LBFGS steps Proposed step size: 0.0000159388 New energy: -10089.7042428227 LBFGS step = 0.000015939 Function value and RMS = -10089.7042428227 0.0000136420 after 7331 LBFGS steps Proposed step size: 0.0000059966 New energy: -10089.7042427836 LBFGS step = 0.000005997 Function value and RMS = -10089.7042427836 0.0000117209 after 7332 LBFGS steps Proposed step size: 0.0000439985 New energy: -10089.7042428972 LBFGS step = 0.000043998 Function value and RMS = -10089.7042428972 0.0000167890 after 7333 LBFGS steps Proposed step size: 0.0000347457 New energy: -10089.7042428041 LBFGS step = 0.000034746 Function value and RMS = -10089.7042428041 0.0000274304 after 7334 LBFGS steps Proposed step size: 0.0000065517 New energy: -10089.7042428264 LBFGS step = 0.000006552 Function value and RMS = -10089.7042428264 0.0000110251 after 7335 LBFGS steps Proposed step size: 0.0000044235 New energy: -10089.7042427734 LBFGS step = 0.000004424 Function value and RMS = -10089.7042427734 0.0000076048 after 7336 LBFGS steps Proposed step size: 0.0000192790 New energy: -10089.7042427966 LBFGS step = 0.000019279 Function value and RMS = -10089.7042427966 0.0000120056 after 7337 LBFGS steps Proposed step size: 0.0000234696 New energy: -10089.7042427817 LBFGS step = 0.000023470 Function value and RMS = -10089.7042427817 0.0000127085 after 7338 LBFGS steps Proposed step size: 0.0000665610 New energy: -10089.7042428171 LBFGS step = 0.000066561 Function value and RMS = -10089.7042428171 0.0000578978 after 7339 LBFGS steps Proposed step size: 0.0000120887 New energy: -10089.7042427491 LBFGS step = 0.000012089 Function value and RMS = -10089.7042427491 0.0000114090 after 7340 LBFGS steps Proposed step size: 0.0000007629 New energy: -10089.7042428199 LBFGS step = 0.000000763 Function value and RMS = -10089.7042428199 0.0000075903 after 7341 LBFGS steps Proposed step size: 0.0000136159 New energy: -10089.7042427892 LBFGS step = 0.000013616 Function value and RMS = -10089.7042427892 0.0000102833 after 7342 LBFGS steps Proposed step size: 0.0000165366 New energy: -10089.7042428060 LBFGS step = 0.000016537 Function value and RMS = -10089.7042428060 0.0000115569 after 7343 LBFGS steps Proposed step size: 0.0000772270 New energy: -10089.7042428479 LBFGS step = 0.000077227 Function value and RMS = -10089.7042428479 0.0000473250 after 7344 LBFGS steps Proposed step size: 0.0000193690 New energy: -10089.7042428805 LBFGS step = 0.000019369 Function value and RMS = -10089.7042428805 0.0000092352 after 7345 LBFGS steps Proposed step size: 0.0000015432 New energy: -10089.7042428451 LBFGS step = 0.000001543 Function value and RMS = -10089.7042428451 0.0000078061 after 7346 LBFGS steps Proposed step size: 0.0000209026 New energy: -10089.7042428209 LBFGS step = 0.000020903 Function value and RMS = -10089.7042428209 0.0000099702 after 7347 LBFGS steps Proposed step size: 0.0000311731 New energy: -10089.7042428581 LBFGS step = 0.000031173 Function value and RMS = -10089.7042428581 0.0000217374 after 7348 LBFGS steps Proposed step size: 0.0000286970 New energy: -10089.7042427883 LBFGS step = 0.000028697 Function value and RMS = -10089.7042427883 0.0000107150 after 7349 LBFGS steps Proposed step size: 0.0000223917 New energy: -10089.7042428218 LBFGS step = 0.000022392 Function value and RMS = -10089.7042428218 0.0000086044 after 7350 LBFGS steps Proposed step size: 0.0000248631 New energy: -10089.7042428609 LBFGS step = 0.000024863 Function value and RMS = -10089.7042428609 0.0000116623 after 7351 LBFGS steps Proposed step size: 0.0000397011 New energy: -10089.7042427864 LBFGS step = 0.000039701 Function value and RMS = -10089.7042427864 0.0000216930 after 7352 LBFGS steps Proposed step size: 0.0000066491 New energy: -10089.7042428395 LBFGS step = 0.000006649 Function value and RMS = -10089.7042428395 0.0000106044 after 7353 LBFGS steps Proposed step size: 0.0000080942 New energy: -10089.7042428041 LBFGS step = 0.000008094 Function value and RMS = -10089.7042428041 0.0000092588 after 7354 LBFGS steps Proposed step size: 0.0000135605 New energy: -10089.7042428115 LBFGS step = 0.000013560 Function value and RMS = -10089.7042428115 0.0000107977 after 7355 LBFGS steps Proposed step size: 0.0000374246 New energy: -10089.7042428125 LBFGS step = 0.000037425 Function value and RMS = -10089.7042428125 0.0000234655 after 7356 LBFGS steps Proposed step size: 0.0000266655 New energy: -10089.7042428255 LBFGS step = 0.000026665 Function value and RMS = -10089.7042428255 0.0000104415 after 7357 LBFGS steps Proposed step size: 0.0000139603 New energy: -10089.7042428665 LBFGS step = 0.000013960 Function value and RMS = -10089.7042428665 0.0000088308 after 7358 LBFGS steps Proposed step size: 0.0000243909 New energy: -10089.7042428320 LBFGS step = 0.000024391 Function value and RMS = -10089.7042428320 0.0000113340 after 7359 LBFGS steps Proposed step size: 0.0000344148 New energy: -10089.7042428488 LBFGS step = 0.000034415 Function value and RMS = -10089.7042428488 0.0000221630 after 7360 LBFGS steps Proposed step size: 0.0000171038 New energy: -10089.7042427715 LBFGS step = 0.000017104 Function value and RMS = -10089.7042427715 0.0000119527 after 7361 LBFGS steps Proposed step size: 0.0000157407 New energy: -10089.7042428190 LBFGS step = 0.000015741 Function value and RMS = -10089.7042428190 0.0000091145 after 7362 LBFGS steps Proposed step size: 0.0000160554 New energy: -10089.7042428460 LBFGS step = 0.000016055 Function value and RMS = -10089.7042428460 0.0000111909 after 7363 LBFGS steps Proposed step size: 0.0000358157 New energy: -10089.7042428534 LBFGS step = 0.000035816 Function value and RMS = -10089.7042428534 0.0000217531 after 7364 LBFGS steps Proposed step size: 0.0000170074 New energy: -10089.7042427985 LBFGS step = 0.000017007 Function value and RMS = -10089.7042427985 0.0000114559 after 7365 LBFGS steps Proposed step size: 0.0000177051 New energy: -10089.7042428190 LBFGS step = 0.000017705 Function value and RMS = -10089.7042428190 0.0000099016 after 7366 LBFGS steps Proposed step size: 0.0000213275 New energy: -10089.7042428181 LBFGS step = 0.000021327 Function value and RMS = -10089.7042428181 0.0000116229 after 7367 LBFGS steps Proposed step size: 0.0000396612 New energy: -10089.7042427976 LBFGS step = 0.000039661 Function value and RMS = -10089.7042427976 0.0000238565 after 7368 LBFGS steps Proposed step size: 0.0000204547 New energy: -10089.7042428618 LBFGS step = 0.000020455 Function value and RMS = -10089.7042428618 0.0000118755 after 7369 LBFGS steps Proposed step size: 0.0000143354 New energy: -10089.7042428199 LBFGS step = 0.000014335 Function value and RMS = -10089.7042428199 0.0000098635 after 7370 LBFGS steps Proposed step size: 0.0000181890 New energy: -10089.7042427696 LBFGS step = 0.000018189 Function value and RMS = -10089.7042427696 0.0000116875 after 7371 LBFGS steps Proposed step size: 0.0000376957 New energy: -10089.7042427948 LBFGS step = 0.000037696 Function value and RMS = -10089.7042427948 0.0000248952 after 7372 LBFGS steps Proposed step size: 0.0000176850 New energy: -10089.7042427976 LBFGS step = 0.000017685 Function value and RMS = -10089.7042427976 0.0000119200 after 7373 LBFGS steps Proposed step size: 0.0000164739 New energy: -10089.7042428683 LBFGS step = 0.000016474 Function value and RMS = -10089.7042428683 0.0000095201 after 7374 LBFGS steps Proposed step size: 0.0000215574 New energy: -10089.7042428572 LBFGS step = 0.000021557 Function value and RMS = -10089.7042428572 0.0000116041 after 7375 LBFGS steps Proposed step size: 0.0000366865 New energy: -10089.7042428087 LBFGS step = 0.000036686 Function value and RMS = -10089.7042428087 0.0000234890 after 7376 LBFGS steps Proposed step size: 0.0000230440 New energy: -10089.7042428060 LBFGS step = 0.000023044 Function value and RMS = -10089.7042428060 0.0000115626 after 7377 LBFGS steps Proposed step size: 0.0000143518 New energy: -10089.7042428758 LBFGS step = 0.000014352 Function value and RMS = -10089.7042428758 0.0000092747 after 7378 LBFGS steps Proposed step size: 0.0000179531 New energy: -10089.7042428888 LBFGS step = 0.000017953 Function value and RMS = -10089.7042428888 0.0000116710 after 7379 LBFGS steps Proposed step size: 0.0000323492 New energy: -10089.7042428730 LBFGS step = 0.000032349 Function value and RMS = -10089.7042428730 0.0000209220 after 7380 LBFGS steps Proposed step size: 0.0000199232 New energy: -10089.7042427678 LBFGS step = 0.000019923 Function value and RMS = -10089.7042427678 0.0000117515 after 7381 LBFGS steps Proposed step size: 0.0000206849 New energy: -10089.7042428814 LBFGS step = 0.000020685 Function value and RMS = -10089.7042428814 0.0000100834 after 7382 LBFGS steps Proposed step size: 0.0000235469 New energy: -10089.7042428097 LBFGS step = 0.000023547 Function value and RMS = -10089.7042428097 0.0000136576 after 7383 LBFGS steps Proposed step size: 0.0000403745 New energy: -10089.7042428413 LBFGS step = 0.000040375 Function value and RMS = -10089.7042428413 0.0000189893 after 7384 LBFGS steps Proposed step size: 0.0000148074 New energy: -10089.7042428609 LBFGS step = 0.000014807 Function value and RMS = -10089.7042428609 0.0000109431 after 7385 LBFGS steps Proposed step size: 0.0000171209 New energy: -10089.7042428078 LBFGS step = 0.000017121 Function value and RMS = -10089.7042428078 0.0000101133 after 7386 LBFGS steps Proposed step size: 0.0000167127 New energy: -10089.7042428963 LBFGS step = 0.000016713 Function value and RMS = -10089.7042428963 0.0000126895 after 7387 LBFGS steps Proposed step size: 0.0000394571 New energy: -10089.7042428441 LBFGS step = 0.000039457 Function value and RMS = -10089.7042428441 0.0000161544 after 7388 LBFGS steps Proposed step size: 0.0000208750 New energy: -10089.7042428516 LBFGS step = 0.000020875 Function value and RMS = -10089.7042428516 0.0000109889 after 7389 LBFGS steps Proposed step size: 0.0000188677 New energy: -10089.7042428423 LBFGS step = 0.000018868 Function value and RMS = -10089.7042428423 0.0000109652 after 7390 LBFGS steps Proposed step size: 0.0000219067 New energy: -10089.7042428702 LBFGS step = 0.000021907 Function value and RMS = -10089.7042428702 0.0000149224 after 7391 LBFGS steps Proposed step size: 0.0000235690 New energy: -10089.7042427836 LBFGS step = 0.000023569 Function value and RMS = -10089.7042427836 0.0000119880 after 7392 LBFGS steps Proposed step size: 0.0000245458 New energy: -10089.7042428264 LBFGS step = 0.000024546 Function value and RMS = -10089.7042428264 0.0000109925 after 7393 LBFGS steps Proposed step size: 0.0000326133 New energy: -10089.7042429568 LBFGS step = 0.000032613 Function value and RMS = -10089.7042429568 0.0000172859 after 7394 LBFGS steps Proposed step size: 0.0000082663 New energy: -10089.7042427771 LBFGS step = 0.000008266 Function value and RMS = -10089.7042427771 0.0000107060 after 7395 LBFGS steps Proposed step size: 0.0000128966 New energy: -10089.7042428376 LBFGS step = 0.000012897 Function value and RMS = -10089.7042428376 0.0000108054 after 7396 LBFGS steps Proposed step size: 0.0000222902 New energy: -10089.7042428851 LBFGS step = 0.000022290 Function value and RMS = -10089.7042428851 0.0000125415 after 7397 LBFGS steps Proposed step size: 0.0000433686 New energy: -10089.7042428106 LBFGS step = 0.000043369 Function value and RMS = -10089.7042428106 0.0000279710 after 7398 LBFGS steps Proposed step size: 0.0000084201 New energy: -10089.7042429075 LBFGS step = 0.000008420 Function value and RMS = -10089.7042429075 0.0000110058 after 7399 LBFGS steps Proposed step size: 0.0000095920 New energy: -10089.7042428572 LBFGS step = 0.000009592 Function value and RMS = -10089.7042428572 0.0000091308 after 7400 LBFGS steps Proposed step size: 0.0000194029 New energy: -10089.7042428041 LBFGS step = 0.000019403 Function value and RMS = -10089.7042428041 0.0000116043 after 7401 LBFGS steps Proposed step size: 0.0000285940 New energy: -10089.7042428311 LBFGS step = 0.000028594 Function value and RMS = -10089.7042428311 0.0000125800 after 7402 LBFGS steps Proposed step size: 0.0000739775 New energy: -10089.7042428758 LBFGS step = 0.000073978 Function value and RMS = -10089.7042428758 0.0000539248 after 7403 LBFGS steps Proposed step size: 0.0000185808 New energy: -10089.7042428171 LBFGS step = 0.000018581 Function value and RMS = -10089.7042428171 0.0000097171 after 7404 LBFGS steps Proposed step size: 0.0000005371 New energy: -10089.7042428693 LBFGS step = 0.000000537 Function value and RMS = -10089.7042428693 0.0000077130 after 7405 LBFGS steps Proposed step size: 0.0000161186 New energy: -10089.7042428190 LBFGS step = 0.000016119 Function value and RMS = -10089.7042428190 0.0000099319 after 7406 LBFGS steps Proposed step size: 0.0000253049 New energy: -10089.7042428395 LBFGS step = 0.000025305 Function value and RMS = -10089.7042428395 0.0000126508 after 7407 LBFGS steps Proposed step size: 0.0000687677 New energy: -10089.7042428432 LBFGS step = 0.000068768 Function value and RMS = -10089.7042428432 0.0000299910 after 7408 LBFGS steps Proposed step size: 0.0000086622 New energy: -10089.7042428814 LBFGS step = 0.000008662 Function value and RMS = -10089.7042428814 0.0000085558 after 7409 LBFGS steps Proposed step size: 0.0000011027 New energy: -10089.7042428432 LBFGS step = 0.000001103 Function value and RMS = -10089.7042428432 0.0000080164 after 7410 LBFGS steps Proposed step size: 0.0000148447 New energy: -10089.7042428255 LBFGS step = 0.000014845 Function value and RMS = -10089.7042428255 0.0000110179 after 7411 LBFGS steps Proposed step size: 0.0000321141 New energy: -10089.7042428516 LBFGS step = 0.000032114 Function value and RMS = -10089.7042428516 0.0000239790 after 7412 LBFGS steps Proposed step size: 0.0000190130 New energy: -10089.7042428199 LBFGS step = 0.000019013 Function value and RMS = -10089.7042428199 0.0000112124 after 7413 LBFGS steps Proposed step size: 0.0000186059 New energy: -10089.7042428106 LBFGS step = 0.000018606 Function value and RMS = -10089.7042428106 0.0000087104 after 7414 LBFGS steps Proposed step size: 0.0000203988 New energy: -10089.7042428628 LBFGS step = 0.000020399 Function value and RMS = -10089.7042428628 0.0000108223 after 7415 LBFGS steps Proposed step size: 0.0000341267 New energy: -10089.7042428656 LBFGS step = 0.000034127 Function value and RMS = -10089.7042428656 0.0000153852 after 7416 LBFGS steps Proposed step size: 0.0000505281 New energy: -10089.7042428898 LBFGS step = 0.000050528 Function value and RMS = -10089.7042428898 0.0000198039 after 7417 LBFGS steps Proposed step size: 0.0000009510 New energy: -10089.7042428246 LBFGS step = 0.000000951 Function value and RMS = -10089.7042428246 0.0000094945 after 7418 LBFGS steps Proposed step size: 0.0000020280 New energy: -10089.7042428395 LBFGS step = 0.000002028 Function value and RMS = -10089.7042428395 0.0000102554 after 7419 LBFGS steps Proposed step size: 0.0000114240 New energy: -10089.7042427883 LBFGS step = 0.000011424 Function value and RMS = -10089.7042427883 0.0000122759 after 7420 LBFGS steps Proposed step size: 0.0000456262 New energy: -10089.7042428488 LBFGS step = 0.000045626 Function value and RMS = -10089.7042428488 0.0000276288 after 7421 LBFGS steps Proposed step size: 0.0000219374 New energy: -10089.7042428255 LBFGS step = 0.000021937 Function value and RMS = -10089.7042428255 0.0000108304 after 7422 LBFGS steps Proposed step size: 0.0000161109 New energy: -10089.7042428888 LBFGS step = 0.000016111 Function value and RMS = -10089.7042428888 0.0000094764 after 7423 LBFGS steps Proposed step size: 0.0000271533 New energy: -10089.7042428777 LBFGS step = 0.000027153 Function value and RMS = -10089.7042428777 0.0000119061 after 7424 LBFGS steps Proposed step size: 0.0000350080 New energy: -10089.7042427827 LBFGS step = 0.000035008 Function value and RMS = -10089.7042427827 0.0000148985 after 7425 LBFGS steps Proposed step size: 0.0000653054 New energy: -10089.7042428814 LBFGS step = 0.000065305 Function value and RMS = -10089.7042428814 0.0000264550 after 7426 LBFGS steps Proposed step size: 0.0000093179 New energy: -10089.7042428702 LBFGS step = 0.000009318 Function value and RMS = -10089.7042428702 0.0000097076 after 7427 LBFGS steps Proposed step size: 0.0000045071 New energy: -10089.7042427883 LBFGS step = 0.000004507 Function value and RMS = -10089.7042427883 0.0000100246 after 7428 LBFGS steps Proposed step size: 0.0000109290 New energy: -10089.7042428115 LBFGS step = 0.000010929 Function value and RMS = -10089.7042428115 0.0000131034 after 7429 LBFGS steps Proposed step size: 0.0000417593 New energy: -10089.7042428544 LBFGS step = 0.000041759 Function value and RMS = -10089.7042428544 0.0000208855 after 7430 LBFGS steps Proposed step size: 0.0000651777 New energy: -10089.7042429065 LBFGS step = 0.000065178 Function value and RMS = -10089.7042429065 0.0000164522 after 7431 LBFGS steps Proposed step size: 0.0000190500 New energy: -10089.7042428069 LBFGS step = 0.000019050 Function value and RMS = -10089.7042428069 0.0000097151 after 7432 LBFGS steps Proposed step size: 0.0000323209 New energy: -10089.7042428507 LBFGS step = 0.000032321 Function value and RMS = -10089.7042428507 0.0000124126 after 7433 LBFGS steps Proposed step size: 0.0000232817 New energy: -10089.7042429317 LBFGS step = 0.000023282 Function value and RMS = -10089.7042429317 0.0000154588 after 7434 LBFGS steps Proposed step size: 0.0000477436 New energy: -10089.7042429158 LBFGS step = 0.000047744 Function value and RMS = -10089.7042429158 0.0000139245 after 7435 LBFGS steps Proposed step size: 0.0000416859 New energy: -10089.7042428385 LBFGS step = 0.000041686 Function value and RMS = -10089.7042428385 0.0000314649 after 7436 LBFGS steps Proposed step size: 0.0000047517 New energy: -10089.7042428860 LBFGS step = 0.000004752 Function value and RMS = -10089.7042428860 0.0000120946 after 7437 LBFGS steps Proposed step size: 0.0000016501 New energy: -10089.7042428181 LBFGS step = 0.000001650 Function value and RMS = -10089.7042428181 0.0000098704 after 7438 LBFGS steps Proposed step size: 0.0000192311 New energy: -10089.7042428609 LBFGS step = 0.000019231 Function value and RMS = -10089.7042428609 0.0000127183 after 7439 LBFGS steps Proposed step size: 0.0000429674 New energy: -10089.7042428553 LBFGS step = 0.000042967 Function value and RMS = -10089.7042428553 0.0000143920 after 7440 LBFGS steps Proposed step size: 0.0001020497 New energy: -10089.7042428125 LBFGS step = 0.000102050 Function value and RMS = -10089.7042428125 0.0000553917 after 7441 LBFGS steps Proposed step size: 0.0000173529 New energy: -10089.7042428339 LBFGS step = 0.000017353 Function value and RMS = -10089.7042428339 0.0000110684 after 7442 LBFGS steps Proposed step size: 0.0000047416 New energy: -10089.7042428991 LBFGS step = 0.000004742 Function value and RMS = -10089.7042428991 0.0000087295 after 7443 LBFGS steps Proposed step size: 0.0000270942 New energy: -10089.7042428898 LBFGS step = 0.000027094 Function value and RMS = -10089.7042428898 0.0000117940 after 7444 LBFGS steps Proposed step size: 0.0000327155 New energy: -10089.7042428637 LBFGS step = 0.000032715 Function value and RMS = -10089.7042428637 0.0000148355 after 7445 LBFGS steps Proposed step size: 0.0000918965 New energy: -10089.7042429037 LBFGS step = 0.000091897 Function value and RMS = -10089.7042429037 0.0000333602 after 7446 LBFGS steps Proposed step size: 0.0000118634 New energy: -10089.7042428730 LBFGS step = 0.000011863 Function value and RMS = -10089.7042428730 0.0000100455 after 7447 LBFGS steps Proposed step size: 0.0000013178 New energy: -10089.7042429270 LBFGS step = 0.000001318 Function value and RMS = -10089.7042429270 0.0000097595 after 7448 LBFGS steps Proposed step size: 0.0000181469 New energy: -10089.7042428199 LBFGS step = 0.000018147 Function value and RMS = -10089.7042428199 0.0000128247 after 7449 LBFGS steps Proposed step size: 0.0000453825 New energy: -10089.7042428739 LBFGS step = 0.000045383 Function value and RMS = -10089.7042428739 0.0000303230 after 7450 LBFGS steps Proposed step size: 0.0000302239 New energy: -10089.7042428376 LBFGS step = 0.000030224 Function value and RMS = -10089.7042428376 0.0000132397 after 7451 LBFGS steps Proposed step size: 0.0000306627 New energy: -10089.7042428311 LBFGS step = 0.000030663 Function value and RMS = -10089.7042428311 0.0000101398 after 7452 LBFGS steps Proposed step size: 0.0000340889 New energy: -10089.7042428162 LBFGS step = 0.000034089 Function value and RMS = -10089.7042428162 0.0000123307 after 7453 LBFGS steps Proposed step size: 0.0000468506 New energy: -10089.7042429820 LBFGS step = 0.000046851 Function value and RMS = -10089.7042429820 0.0000161963 after 7454 LBFGS steps Proposed step size: 0.0000896477 New energy: -10089.7042428302 LBFGS step = 0.000089648 Function value and RMS = -10089.7042428302 0.0000317958 after 7455 LBFGS steps Proposed step size: 0.0000162385 New energy: -10089.7042428134 LBFGS step = 0.000016238 Function value and RMS = -10089.7042428134 0.0000107223 after 7456 LBFGS steps Proposed step size: 0.0000073250 New energy: -10089.7042428143 LBFGS step = 0.000007325 Function value and RMS = -10089.7042428143 0.0000103299 after 7457 LBFGS steps Proposed step size: 0.0000112147 New energy: -10089.7042429037 LBFGS step = 0.000011215 Function value and RMS = -10089.7042429037 0.0000129943 after 7458 LBFGS steps Proposed step size: 0.0000470876 New energy: -10089.7042428851 LBFGS step = 0.000047088 Function value and RMS = -10089.7042428851 0.0000260704 after 7459 LBFGS steps Proposed step size: 0.0000478196 New energy: -10089.7042428283 LBFGS step = 0.000047820 Function value and RMS = -10089.7042428283 0.0000131063 after 7460 LBFGS steps Proposed step size: 0.0000367155 New energy: -10089.7042428385 LBFGS step = 0.000036715 Function value and RMS = -10089.7042428385 0.0000101992 after 7461 LBFGS steps Proposed step size: 0.0000502281 New energy: -10089.7042428246 LBFGS step = 0.000050228 Function value and RMS = -10089.7042428246 0.0000139068 after 7462 LBFGS steps Proposed step size: 0.0000507110 New energy: -10089.7042428954 LBFGS step = 0.000050711 Function value and RMS = -10089.7042428954 0.0000224789 after 7463 LBFGS steps Proposed step size: 0.0000185591 New energy: -10089.7042429000 LBFGS step = 0.000018559 Function value and RMS = -10089.7042429000 0.0000143388 after 7464 LBFGS steps Proposed step size: 0.0000190694 New energy: -10089.7042428814 LBFGS step = 0.000019069 Function value and RMS = -10089.7042428814 0.0000117252 after 7465 LBFGS steps Proposed step size: 0.0000194034 New energy: -10089.7042429261 LBFGS step = 0.000019403 Function value and RMS = -10089.7042429261 0.0000161086 after 7466 LBFGS steps Proposed step size: 0.0000402143 New energy: -10089.7042428451 LBFGS step = 0.000040214 Function value and RMS = -10089.7042428451 0.0000151191 after 7467 LBFGS steps Proposed step size: 0.0000460708 New energy: -10089.7042428665 LBFGS step = 0.000046071 Function value and RMS = -10089.7042428665 0.0000135123 after 7468 LBFGS steps Proposed step size: 0.0000699958 New energy: -10089.7042428963 LBFGS step = 0.000069996 Function value and RMS = -10089.7042428963 0.0000194540 after 7469 LBFGS steps Proposed step size: 0.0000285483 New energy: -10089.7042428339 LBFGS step = 0.000028548 Function value and RMS = -10089.7042428339 0.0000146394 after 7470 LBFGS steps Proposed step size: 0.0000092338 New energy: -10089.7042428432 LBFGS step = 0.000009234 Function value and RMS = -10089.7042428432 0.0000138215 after 7471 LBFGS steps Proposed step size: 0.0000447224 New energy: -10089.7042429252 LBFGS step = 0.000044722 Function value and RMS = -10089.7042429252 0.0000242742 after 7472 LBFGS steps Proposed step size: 0.0000400135 New energy: -10089.7042428749 LBFGS step = 0.000040014 Function value and RMS = -10089.7042428749 0.0000183273 after 7473 LBFGS steps Proposed step size: 0.0000075262 New energy: -10089.7042428553 LBFGS step = 0.000007526 Function value and RMS = -10089.7042428553 0.0000124419 after 7474 LBFGS steps Proposed step size: 0.0000431347 New energy: -10089.7042428954 LBFGS step = 0.000043135 Function value and RMS = -10089.7042428954 0.0000125314 after 7475 LBFGS steps Proposed step size: 0.0000463255 New energy: -10089.7042428860 LBFGS step = 0.000046325 Function value and RMS = -10089.7042428860 0.0000202291 after 7476 LBFGS steps Proposed step size: 0.0000559648 New energy: -10089.7042429019 LBFGS step = 0.000055965 Function value and RMS = -10089.7042429019 0.0000155386 after 7477 LBFGS steps Proposed step size: 0.0000598477 New energy: -10089.7042428888 LBFGS step = 0.000059848 Function value and RMS = -10089.7042428888 0.0000165297 after 7478 LBFGS steps Proposed step size: 0.0000587197 New energy: -10089.7042428656 LBFGS step = 0.000058720 Function value and RMS = -10089.7042428656 0.0000229939 after 7479 LBFGS steps Proposed step size: 0.0000030265 New energy: -10089.7042428991 LBFGS step = 0.000003027 Function value and RMS = -10089.7042428991 0.0000139531 after 7480 LBFGS steps Proposed step size: 0.0000087937 New energy: -10089.7042428069 LBFGS step = 0.000008794 Function value and RMS = -10089.7042428069 0.0000134514 after 7481 LBFGS steps Proposed step size: 0.0000329471 New energy: -10089.7042428739 LBFGS step = 0.000032947 Function value and RMS = -10089.7042428739 0.0000159243 after 7482 LBFGS steps Proposed step size: 0.0000887746 New energy: -10089.7042428544 LBFGS step = 0.000088775 Function value and RMS = -10089.7042428544 0.0000317832 after 7483 LBFGS steps Proposed step size: 0.0000266079 New energy: -10089.7042429056 LBFGS step = 0.000026608 Function value and RMS = -10089.7042429056 0.0000132982 after 7484 LBFGS steps Proposed step size: 0.0000224521 New energy: -10089.7042429224 LBFGS step = 0.000022452 Function value and RMS = -10089.7042429224 0.0000123567 after 7485 LBFGS steps Proposed step size: 0.0000365223 New energy: -10089.7042428218 LBFGS step = 0.000036522 Function value and RMS = -10089.7042428218 0.0000151745 after 7486 LBFGS steps Proposed step size: 0.0000641005 New energy: -10089.7042428814 LBFGS step = 0.000064100 Function value and RMS = -10089.7042428814 0.0000340568 after 7487 LBFGS steps Proposed step size: 0.0000270429 New energy: -10089.7042428534 LBFGS step = 0.000027043 Function value and RMS = -10089.7042428534 0.0000146983 after 7488 LBFGS steps Proposed step size: 0.0000179017 New energy: -10089.7042428441 LBFGS step = 0.000017902 Function value and RMS = -10089.7042428441 0.0000113730 after 7489 LBFGS steps Proposed step size: 0.0000263424 New energy: -10089.7042429065 LBFGS step = 0.000026342 Function value and RMS = -10089.7042429065 0.0000140437 after 7490 LBFGS steps Proposed step size: 0.0000480145 New energy: -10089.7042428358 LBFGS step = 0.000048014 Function value and RMS = -10089.7042428358 0.0000181570 after 7491 LBFGS steps Proposed step size: 0.0001177941 New energy: -10089.7042428600 LBFGS step = 0.000117794 Function value and RMS = -10089.7042428600 0.0000388806 after 7492 LBFGS steps Proposed step size: 0.0000159765 New energy: -10089.7042429037 LBFGS step = 0.000015977 Function value and RMS = -10089.7042429037 0.0000121736 after 7493 LBFGS steps Proposed step size: 0.0000010880 New energy: -10089.7042428758 LBFGS step = 0.000001088 Function value and RMS = -10089.7042428758 0.0000114760 after 7494 LBFGS steps Proposed step size: 0.0000249147 New energy: -10089.7042428972 LBFGS step = 0.000024915 Function value and RMS = -10089.7042428972 0.0000149712 after 7495 LBFGS steps Proposed step size: 0.0000602013 New energy: -10089.7042429522 LBFGS step = 0.000060201 Function value and RMS = -10089.7042429522 0.0000282417 after 7496 LBFGS steps Proposed step size: 0.0000707208 New energy: -10089.7042429913 LBFGS step = 0.000070721 Function value and RMS = -10089.7042429913 0.0000160486 after 7497 LBFGS steps Proposed step size: 0.0000452373 New energy: -10089.7042429605 LBFGS step = 0.000045237 Function value and RMS = -10089.7042429605 0.0000124891 after 7498 LBFGS steps Proposed step size: 0.0000664604 New energy: -10089.7042428413 LBFGS step = 0.000066460 Function value and RMS = -10089.7042428413 0.0000204741 after 7499 LBFGS steps Proposed step size: 0.0000470926 New energy: -10089.7042428795 LBFGS step = 0.000047093 Function value and RMS = -10089.7042428795 0.0000204646 after 7500 LBFGS steps Proposed step size: 0.0000146153 New energy: -10089.7042428199 LBFGS step = 0.000014615 Function value and RMS = -10089.7042428199 0.0000149833 after 7501 LBFGS steps Proposed step size: 0.0000503800 New energy: -10089.7042428516 LBFGS step = 0.000050380 Function value and RMS = -10089.7042428516 0.0000176659 after 7502 LBFGS steps Proposed step size: 0.0000367082 New energy: -10089.7042428860 LBFGS step = 0.000036708 Function value and RMS = -10089.7042428860 0.0000253517 after 7503 LBFGS steps Proposed step size: 0.0000161570 New energy: -10089.7042429205 LBFGS step = 0.000016157 Function value and RMS = -10089.7042429205 0.0000173759 after 7504 LBFGS steps Proposed step size: 0.0000751047 New energy: -10089.7042428851 LBFGS step = 0.000075105 Function value and RMS = -10089.7042428851 0.0000142667 after 7505 LBFGS steps Proposed step size: 0.0000366749 New energy: -10089.7042429494 LBFGS step = 0.000036675 Function value and RMS = -10089.7042429494 0.0000156639 after 7506 LBFGS steps Proposed step size: 0.0001366107 New energy: -10089.7042428497 LBFGS step = 0.000136611 Function value and RMS = -10089.7042428497 0.0000592340 after 7507 LBFGS steps Proposed step size: 0.0000098196 New energy: -10089.7042428525 LBFGS step = 0.000009820 Function value and RMS = -10089.7042428525 0.0000146662 after 7508 LBFGS steps Proposed step size: 0.0000040293 New energy: -10089.7042428963 LBFGS step = 0.000004029 Function value and RMS = -10089.7042428963 0.0000114193 after 7509 LBFGS steps Proposed step size: 0.0000254917 New energy: -10089.7042429047 LBFGS step = 0.000025492 Function value and RMS = -10089.7042429047 0.0000147323 after 7510 LBFGS steps Proposed step size: 0.0000613605 New energy: -10089.7042429363 LBFGS step = 0.000061361 Function value and RMS = -10089.7042429363 0.0000284066 after 7511 LBFGS steps Proposed step size: 0.0000684251 New energy: -10089.7042429494 LBFGS step = 0.000068425 Function value and RMS = -10089.7042429494 0.0000161073 after 7512 LBFGS steps Proposed step size: 0.0000594583 New energy: -10089.7042428646 LBFGS step = 0.000059458 Function value and RMS = -10089.7042428646 0.0000127034 after 7513 LBFGS steps Proposed step size: 0.0000751556 New energy: -10089.7042429782 LBFGS step = 0.000075156 Function value and RMS = -10089.7042429782 0.0000222223 after 7514 LBFGS steps Proposed step size: 0.0000469074 New energy: -10089.7042428926 LBFGS step = 0.000046907 Function value and RMS = -10089.7042428926 0.0000185159 after 7515 LBFGS steps Proposed step size: 0.0000190901 New energy: -10089.7042429410 LBFGS step = 0.000019090 Function value and RMS = -10089.7042429410 0.0000151650 after 7516 LBFGS steps Proposed step size: 0.0000580351 New energy: -10089.7042429047 LBFGS step = 0.000058035 Function value and RMS = -10089.7042429047 0.0000270974 after 7517 LBFGS steps Proposed step size: 0.0000359905 New energy: -10089.7042428991 LBFGS step = 0.000035990 Function value and RMS = -10089.7042428991 0.0000196004 after 7518 LBFGS steps Proposed step size: 0.0000146840 New energy: -10089.7042428460 LBFGS step = 0.000014684 Function value and RMS = -10089.7042428460 0.0000154451 after 7519 LBFGS steps Proposed step size: 0.0001031612 New energy: -10089.7042429298 LBFGS step = 0.000103161 Function value and RMS = -10089.7042429298 0.0000208058 after 7520 LBFGS steps Proposed step size: 0.0000730217 New energy: -10089.7042429289 LBFGS step = 0.000073022 Function value and RMS = -10089.7042429289 0.0000313039 after 7521 LBFGS steps Proposed step size: 0.0000013442 New energy: -10089.7042429000 LBFGS step = 0.000001344 Function value and RMS = -10089.7042429000 0.0000165764 after 7522 LBFGS steps Proposed step size: 0.0000252656 New energy: -10089.7042429075 LBFGS step = 0.000025266 Function value and RMS = -10089.7042429075 0.0000123184 after 7523 LBFGS steps Proposed step size: 0.0000432909 New energy: -10089.7042429093 LBFGS step = 0.000043291 Function value and RMS = -10089.7042429093 0.0000164837 after 7524 LBFGS steps Proposed step size: 0.0000811439 New energy: -10089.7042429186 LBFGS step = 0.000081144 Function value and RMS = -10089.7042429186 0.0000181903 after 7525 LBFGS steps Proposed step size: 0.0001729985 New energy: -10089.7042429326 LBFGS step = 0.000172998 Function value and RMS = -10089.7042429326 0.0000854940 after 7526 LBFGS steps Proposed step size: 0.0000146972 New energy: -10089.7042429643 LBFGS step = 0.000014697 Function value and RMS = -10089.7042429643 0.0000172273 after 7527 LBFGS steps Proposed step size: 0.0000061119 New energy: -10089.7042429149 LBFGS step = 0.000006112 Function value and RMS = -10089.7042429149 0.0000113322 after 7528 LBFGS steps Proposed step size: 0.0000534958 New energy: -10089.7042429848 LBFGS step = 0.000053496 Function value and RMS = -10089.7042429848 0.0000145652 after 7529 LBFGS steps Proposed step size: 0.0000654335 New energy: -10089.7042429373 LBFGS step = 0.000065433 Function value and RMS = -10089.7042429373 0.0000197502 after 7530 LBFGS steps Proposed step size: 0.0001631974 New energy: -10089.7042429326 LBFGS step = 0.000163197 Function value and RMS = -10089.7042429326 0.0000256624 after 7531 LBFGS steps Proposed step size: 0.0000207833 New energy: -10089.7042429252 LBFGS step = 0.000020783 Function value and RMS = -10089.7042429252 0.0000155315 after 7532 LBFGS steps Proposed step size: 0.0000200020 New energy: -10089.7042428991 LBFGS step = 0.000020002 Function value and RMS = -10089.7042428991 0.0000171090 after 7533 LBFGS steps Proposed step size: 0.0000496314 New energy: -10089.7042429708 LBFGS step = 0.000049631 Function value and RMS = -10089.7042429708 0.0000216792 after 7534 LBFGS steps Proposed step size: 0.0001133877 New energy: -10089.7042429168 LBFGS step = 0.000113388 Function value and RMS = -10089.7042429168 0.0000283022 after 7535 LBFGS steps Proposed step size: 0.0000309780 New energy: -10089.7042429242 LBFGS step = 0.000030978 Function value and RMS = -10089.7042429242 0.0000144806 after 7536 LBFGS steps Proposed step size: 0.0000487024 New energy: -10089.7042429056 LBFGS step = 0.000048702 Function value and RMS = -10089.7042429056 0.0000151250 after 7537 LBFGS steps Proposed step size: 0.0000509405 New energy: -10089.7042428879 LBFGS step = 0.000050940 Function value and RMS = -10089.7042428879 0.0000179643 after 7538 LBFGS steps Proposed step size: 0.0001336697 New energy: -10089.7042429755 LBFGS step = 0.000133670 Function value and RMS = -10089.7042429755 0.0000451928 after 7539 LBFGS steps Proposed step size: 0.0000088823 New energy: -10089.7042429214 LBFGS step = 0.000008882 Function value and RMS = -10089.7042429214 0.0000156206 after 7540 LBFGS steps Proposed step size: 0.0000017082 New energy: -10089.7042430053 LBFGS step = 0.000001708 Function value and RMS = -10089.7042430053 0.0000137061 after 7541 LBFGS steps Proposed step size: 0.0000238151 New energy: -10089.7042429158 LBFGS step = 0.000023815 Function value and RMS = -10089.7042429158 0.0000176783 after 7542 LBFGS steps Proposed step size: 0.0000706294 New energy: -10089.7042429410 LBFGS step = 0.000070629 Function value and RMS = -10089.7042429410 0.0000306560 after 7543 LBFGS steps Proposed step size: 0.0000898543 New energy: -10089.7042429727 LBFGS step = 0.000089854 Function value and RMS = -10089.7042429727 0.0000189122 after 7544 LBFGS steps Proposed step size: 0.0000684148 New energy: -10089.7042429149 LBFGS step = 0.000068415 Function value and RMS = -10089.7042429149 0.0000141389 after 7545 LBFGS steps Proposed step size: 0.0000908101 New energy: -10089.7042429466 LBFGS step = 0.000090810 Function value and RMS = -10089.7042429466 0.0000227331 after 7546 LBFGS steps Proposed step size: 0.0000534891 New energy: -10089.7042429103 LBFGS step = 0.000053489 Function value and RMS = -10089.7042429103 0.0000234518 after 7547 LBFGS steps Proposed step size: 0.0000229288 New energy: -10089.7042429410 LBFGS step = 0.000022929 Function value and RMS = -10089.7042429410 0.0000182567 after 7548 LBFGS steps Proposed step size: 0.0000623056 New energy: -10089.7042429429 LBFGS step = 0.000062306 Function value and RMS = -10089.7042429429 0.0000214334 after 7549 LBFGS steps Proposed step size: 0.0000484263 New energy: -10089.7042429876 LBFGS step = 0.000048426 Function value and RMS = -10089.7042429876 0.0000225405 after 7550 LBFGS steps Proposed step size: 0.0000401269 New energy: -10089.7042429466 LBFGS step = 0.000040127 Function value and RMS = -10089.7042429466 0.0000198896 after 7551 LBFGS steps Proposed step size: 0.0001592591 New energy: -10089.7042429335 LBFGS step = 0.000159259 Function value and RMS = -10089.7042429335 0.0000318195 after 7552 LBFGS steps Proposed step size: 0.0000581388 New energy: -10089.7042430155 LBFGS step = 0.000058139 Function value and RMS = -10089.7042430155 0.0000265780 after 7553 LBFGS steps Proposed step size: 0.0000043328 New energy: -10089.7042429224 LBFGS step = 0.000004333 Function value and RMS = -10089.7042429224 0.0000181481 after 7554 LBFGS steps Proposed step size: 0.0000418143 New energy: -10089.7042428870 LBFGS step = 0.000041814 Function value and RMS = -10089.7042428870 0.0000140523 after 7555 LBFGS steps Proposed step size: 0.0000682850 New energy: -10089.7042429270 LBFGS step = 0.000068285 Function value and RMS = -10089.7042429270 0.0000187025 after 7556 LBFGS steps Proposed step size: 0.0001876767 New energy: -10089.7042430183 LBFGS step = 0.000187677 Function value and RMS = -10089.7042430183 0.0000488859 after 7557 LBFGS steps Proposed step size: 0.0000128865 New energy: -10089.7042428870 LBFGS step = 0.000012886 Function value and RMS = -10089.7042428870 0.0000158635 after 7558 LBFGS steps Proposed step size: 0.0000129706 New energy: -10089.7042428916 LBFGS step = 0.000012971 Function value and RMS = -10089.7042428916 0.0000135269 after 7559 LBFGS steps Proposed step size: 0.0000504150 New energy: -10089.7042429978 LBFGS step = 0.000050415 Function value and RMS = -10089.7042429978 0.0000180876 after 7560 LBFGS steps Proposed step size: 0.0000828782 New energy: -10089.7042429829 LBFGS step = 0.000082878 Function value and RMS = -10089.7042429829 0.0000401316 after 7561 LBFGS steps Proposed step size: 0.0000536381 New energy: -10089.7042428954 LBFGS step = 0.000053638 Function value and RMS = -10089.7042428954 0.0000192494 after 7562 LBFGS steps Proposed step size: 0.0000592408 New energy: -10089.7042429568 LBFGS step = 0.000059241 Function value and RMS = -10089.7042429568 0.0000140029 after 7563 LBFGS steps Proposed step size: 0.0000559785 New energy: -10089.7042429615 LBFGS step = 0.000055979 Function value and RMS = -10089.7042429615 0.0000175076 after 7564 LBFGS steps Proposed step size: 0.0001042543 New energy: -10089.7042430034 LBFGS step = 0.000104254 Function value and RMS = -10089.7042430034 0.0000268589 after 7565 LBFGS steps Proposed step size: 0.0001398213 New energy: -10089.7042430211 LBFGS step = 0.000139821 Function value and RMS = -10089.7042430211 0.0000253512 after 7566 LBFGS steps Proposed step size: 0.0000017871 New energy: -10089.7042429708 LBFGS step = 0.000001787 Function value and RMS = -10089.7042429708 0.0000139467 after 7567 LBFGS steps Proposed step size: 0.0000172230 New energy: -10089.7042429894 LBFGS step = 0.000017223 Function value and RMS = -10089.7042429894 0.0000172231 after 7568 LBFGS steps Proposed step size: 0.0000432298 New energy: -10089.7042429466 LBFGS step = 0.000043230 Function value and RMS = -10089.7042429466 0.0000218409 after 7569 LBFGS steps Proposed step size: 0.0001418010 New energy: -10089.7042429643 LBFGS step = 0.000141801 Function value and RMS = -10089.7042429643 0.0000245643 after 7570 LBFGS steps Proposed step size: 0.0000871645 New energy: -10089.7042430192 LBFGS step = 0.000087164 Function value and RMS = -10089.7042430192 0.0000210376 after 7571 LBFGS steps Proposed step size: 0.0000632940 New energy: -10089.7042429727 LBFGS step = 0.000063294 Function value and RMS = -10089.7042429727 0.0000190854 after 7572 LBFGS steps Proposed step size: 0.0000850445 New energy: -10089.7042429764 LBFGS step = 0.000085045 Function value and RMS = -10089.7042429764 0.0000224491 after 7573 LBFGS steps Proposed step size: 0.0000939277 New energy: -10089.7042429559 LBFGS step = 0.000093928 Function value and RMS = -10089.7042429559 0.0000288208 after 7574 LBFGS steps Proposed step size: 0.0000358245 New energy: -10089.7042429801 LBFGS step = 0.000035824 Function value and RMS = -10089.7042429801 0.0000182506 after 7575 LBFGS steps Proposed step size: 0.0000463955 New energy: -10089.7042429643 LBFGS step = 0.000046396 Function value and RMS = -10089.7042429643 0.0000174389 after 7576 LBFGS steps Proposed step size: 0.0000514918 New energy: -10089.7042430528 LBFGS step = 0.000051492 Function value and RMS = -10089.7042430528 0.0000214294 after 7577 LBFGS steps Proposed step size: 0.0001385680 New energy: -10089.7042430332 LBFGS step = 0.000138568 Function value and RMS = -10089.7042430332 0.0000259520 after 7578 LBFGS steps Proposed step size: 0.0000831571 New energy: -10089.7042429801 LBFGS step = 0.000083157 Function value and RMS = -10089.7042429801 0.0000222839 after 7579 LBFGS steps Proposed step size: 0.0000446312 New energy: -10089.7042429326 LBFGS step = 0.000044631 Function value and RMS = -10089.7042429326 0.0000188200 after 7580 LBFGS steps Proposed step size: 0.0000766809 New energy: -10089.7042429596 LBFGS step = 0.000076681 Function value and RMS = -10089.7042429596 0.0000211447 after 7581 LBFGS steps Proposed step size: 0.0000947259 New energy: -10089.7042429550 LBFGS step = 0.000094726 Function value and RMS = -10089.7042429550 0.0000296923 after 7582 LBFGS steps Proposed step size: 0.0000723627 New energy: -10089.7042429764 LBFGS step = 0.000072363 Function value and RMS = -10089.7042429764 0.0000203885 after 7583 LBFGS steps Proposed step size: 0.0000883623 New energy: -10089.7042430155 LBFGS step = 0.000088362 Function value and RMS = -10089.7042430155 0.0000189045 after 7584 LBFGS steps Proposed step size: 0.0000647490 New energy: -10089.7042429876 LBFGS step = 0.000064749 Function value and RMS = -10089.7042429876 0.0000222513 after 7585 LBFGS steps Proposed step size: 0.0001239574 New energy: -10089.7042430276 LBFGS step = 0.000123957 Function value and RMS = -10089.7042430276 0.0000261536 after 7586 LBFGS steps Proposed step size: 0.0001379829 New energy: -10089.7042429168 LBFGS step = 0.000137983 Function value and RMS = -10089.7042429168 0.0000304183 after 7587 LBFGS steps Proposed step size: 0.0000231048 New energy: -10089.7042430546 LBFGS step = 0.000023105 Function value and RMS = -10089.7042430546 0.0000181563 after 7588 LBFGS steps Proposed step size: 0.0000477307 New energy: -10089.7042429037 LBFGS step = 0.000047731 Function value and RMS = -10089.7042429037 0.0000196996 after 7589 LBFGS steps Proposed step size: 0.0000752671 New energy: -10089.7042430416 LBFGS step = 0.000075267 Function value and RMS = -10089.7042430416 0.0000236079 after 7590 LBFGS steps Proposed step size: 0.0001713380 New energy: -10089.7042430146 LBFGS step = 0.000171338 Function value and RMS = -10089.7042430146 0.0000326365 after 7591 LBFGS steps Proposed step size: 0.0000644667 New energy: -10089.7042429857 LBFGS step = 0.000064467 Function value and RMS = -10089.7042429857 0.0000189568 after 7592 LBFGS steps Proposed step size: 0.0000423706 New energy: -10089.7042430099 LBFGS step = 0.000042371 Function value and RMS = -10089.7042430099 0.0000200086 after 7593 LBFGS steps Proposed step size: 0.0000683094 New energy: -10089.7042430127 LBFGS step = 0.000068309 Function value and RMS = -10089.7042430127 0.0000236215 after 7594 LBFGS steps Proposed step size: 0.0001659870 New energy: -10089.7042429410 LBFGS step = 0.000165987 Function value and RMS = -10089.7042429410 0.0000514710 after 7595 LBFGS steps Proposed step size: 0.0000250293 New energy: -10089.7042430229 LBFGS step = 0.000025029 Function value and RMS = -10089.7042430229 0.0000208553 after 7596 LBFGS steps Proposed step size: 0.0000311464 New energy: -10089.7042429913 LBFGS step = 0.000031146 Function value and RMS = -10089.7042429913 0.0000157280 after 7597 LBFGS steps Proposed step size: 0.0000563608 New energy: -10089.7042429848 LBFGS step = 0.000056361 Function value and RMS = -10089.7042429848 0.0000206786 after 7598 LBFGS steps Proposed step size: 0.0001021777 New energy: -10089.7042429419 LBFGS step = 0.000102178 Function value and RMS = -10089.7042429419 0.0000237395 after 7599 LBFGS steps Proposed step size: 0.0002499905 New energy: -10089.7042429941 LBFGS step = 0.000249991 Function value and RMS = -10089.7042429941 0.0000730472 after 7600 LBFGS steps Proposed step size: 0.0000195704 New energy: -10089.7042430034 LBFGS step = 0.000019570 Function value and RMS = -10089.7042430034 0.0000182340 after 7601 LBFGS steps Proposed step size: 0.0000044380 New energy: -10089.7042430388 LBFGS step = 0.000004438 Function value and RMS = -10089.7042430388 0.0000143489 after 7602 LBFGS steps Proposed step size: 0.0000582887 New energy: -10089.7042429969 LBFGS step = 0.000058289 Function value and RMS = -10089.7042429969 0.0000193515 after 7603 LBFGS steps Proposed step size: 0.0000918935 New energy: -10089.7042430034 LBFGS step = 0.000091894 Function value and RMS = -10089.7042430034 0.0000260354 after 7604 LBFGS steps Proposed step size: 0.0002048402 New energy: -10089.7042429997 LBFGS step = 0.000204840 Function value and RMS = -10089.7042429997 0.0000320325 after 7605 LBFGS steps Proposed step size: 0.0000237174 New energy: -10089.7042430034 LBFGS step = 0.000023717 Function value and RMS = -10089.7042430034 0.0000162818 after 7606 LBFGS steps Proposed step size: 0.0000343693 New energy: -10089.7042430127 LBFGS step = 0.000034369 Function value and RMS = -10089.7042430127 0.0000200446 after 7607 LBFGS steps Proposed step size: 0.0000596347 New energy: -10089.7042430555 LBFGS step = 0.000059635 Function value and RMS = -10089.7042430555 0.0000227598 after 7608 LBFGS steps Proposed step size: 0.0001935830 New energy: -10089.7042430546 LBFGS step = 0.000193583 Function value and RMS = -10089.7042430546 0.0000734688 after 7609 LBFGS steps Proposed step size: 0.0000156590 New energy: -10089.7042429969 LBFGS step = 0.000015659 Function value and RMS = -10089.7042429969 0.0000197504 after 7610 LBFGS steps Proposed step size: 0.0000238345 New energy: -10089.7042430872 LBFGS step = 0.000023834 Function value and RMS = -10089.7042430872 0.0000149586 after 7611 LBFGS steps Proposed step size: 0.0000798289 New energy: -10089.7042430518 LBFGS step = 0.000079829 Function value and RMS = -10089.7042430518 0.0000205712 after 7612 LBFGS steps Proposed step size: 0.0001111078 New energy: -10089.7042430565 LBFGS step = 0.000111108 Function value and RMS = -10089.7042430565 0.0000252127 after 7613 LBFGS steps Proposed step size: 0.0002509526 New energy: -10089.7042430751 LBFGS step = 0.000250953 Function value and RMS = -10089.7042430751 0.0000519564 after 7614 LBFGS steps Proposed step size: 0.0000194628 New energy: -10089.7042430965 LBFGS step = 0.000019463 Function value and RMS = -10089.7042430965 0.0000166812 after 7615 LBFGS steps Proposed step size: 0.0000084097 New energy: -10089.7042430108 LBFGS step = 0.000008410 Function value and RMS = -10089.7042430108 0.0000162381 after 7616 LBFGS steps Proposed step size: 0.0000375090 New energy: -10089.7042430788 LBFGS step = 0.000037509 Function value and RMS = -10089.7042430788 0.0000213907 after 7617 LBFGS steps Proposed step size: 0.0001216009 New energy: -10089.7042430034 LBFGS step = 0.000121601 Function value and RMS = -10089.7042430034 0.0000486132 after 7618 LBFGS steps Proposed step size: 0.0000628769 New energy: -10089.7042430183 LBFGS step = 0.000062877 Function value and RMS = -10089.7042430183 0.0000211122 after 7619 LBFGS steps Proposed step size: 0.0000807783 New energy: -10089.7042430416 LBFGS step = 0.000080778 Function value and RMS = -10089.7042430416 0.0000166925 after 7620 LBFGS steps Proposed step size: 0.0000950978 New energy: -10089.7042430416 LBFGS step = 0.000095098 Function value and RMS = -10089.7042430416 0.0000209212 after 7621 LBFGS steps Proposed step size: 0.0001311171 New energy: -10089.7042429885 LBFGS step = 0.000131117 Function value and RMS = -10089.7042429885 0.0000267298 after 7622 LBFGS steps Proposed step size: 0.0002377174 New energy: -10089.7042430360 LBFGS step = 0.000237717 Function value and RMS = -10089.7042430360 0.0000543390 after 7623 LBFGS steps Proposed step size: 0.0000547595 New energy: -10089.7042429559 LBFGS step = 0.000054759 Function value and RMS = -10089.7042429559 0.0000170944 after 7624 LBFGS steps Proposed step size: 0.0000260640 New energy: -10089.7042429559 LBFGS step = 0.000026064 Function value and RMS = -10089.7042429559 0.0000162824 after 7625 LBFGS steps Proposed step size: 0.0000200165 New energy: -10089.7042430202 LBFGS step = 0.000020017 Function value and RMS = -10089.7042430202 0.0000212812 after 7626 LBFGS steps Proposed step size: 0.0001102496 New energy: -10089.7042430006 LBFGS step = 0.000110250 Function value and RMS = -10089.7042430006 0.0000363719 after 7627 LBFGS steps Proposed step size: 0.0001392687 New energy: -10089.7042431002 LBFGS step = 0.000139269 Function value and RMS = -10089.7042431002 0.0000208791 after 7628 LBFGS steps Proposed step size: 0.0000852230 New energy: -10089.7042430975 LBFGS step = 0.000085223 Function value and RMS = -10089.7042430975 0.0000155317 after 7629 LBFGS steps Proposed step size: 0.0001348812 New energy: -10089.7042430853 LBFGS step = 0.000134881 Function value and RMS = -10089.7042430853 0.0000252397 after 7630 LBFGS steps Proposed step size: 0.0000819588 New energy: -10089.7042430211 LBFGS step = 0.000081959 Function value and RMS = -10089.7042430211 0.0000270907 after 7631 LBFGS steps Proposed step size: 0.0000210096 New energy: -10089.7042430704 LBFGS step = 0.000021010 Function value and RMS = -10089.7042430704 0.0000208550 after 7632 LBFGS steps Proposed step size: 0.0000563680 New energy: -10089.7042430919 LBFGS step = 0.000056368 Function value and RMS = -10089.7042430919 0.0000285345 after 7633 LBFGS steps Proposed step size: 0.0000495819 New energy: -10089.7042430481 LBFGS step = 0.000049582 Function value and RMS = -10089.7042430481 0.0000307041 after 7634 LBFGS steps Proposed step size: 0.0000182537 New energy: -10089.7042430490 LBFGS step = 0.000018254 Function value and RMS = -10089.7042430490 0.0000212026 after 7635 LBFGS steps Proposed step size: 0.0001377326 New energy: -10089.7042430686 LBFGS step = 0.000137733 Function value and RMS = -10089.7042430686 0.0000177303 after 7636 LBFGS steps Proposed step size: 0.0000664866 New energy: -10089.7042430351 LBFGS step = 0.000066487 Function value and RMS = -10089.7042430351 0.0000202725 after 7637 LBFGS steps Proposed step size: 0.0002150152 New energy: -10089.7042430751 LBFGS step = 0.000215015 Function value and RMS = -10089.7042430751 0.0000349450 after 7638 LBFGS steps Proposed step size: 0.0000343509 New energy: -10089.7042431040 LBFGS step = 0.000034351 Function value and RMS = -10089.7042431040 0.0000202067 after 7639 LBFGS steps Proposed step size: 0.0000136878 New energy: -10089.7042430518 LBFGS step = 0.000013688 Function value and RMS = -10089.7042430518 0.0000194357 after 7640 LBFGS steps Proposed step size: 0.0000322425 New energy: -10089.7042430816 LBFGS step = 0.000032242 Function value and RMS = -10089.7042430816 0.0000257442 after 7641 LBFGS steps Proposed step size: 0.0001438049 New energy: -10089.7042430444 LBFGS step = 0.000143805 Function value and RMS = -10089.7042430444 0.0000405245 after 7642 LBFGS steps Proposed step size: 0.0000454372 New energy: -10089.7042430928 LBFGS step = 0.000045437 Function value and RMS = -10089.7042430928 0.0000193306 after 7643 LBFGS steps Proposed step size: 0.0001049331 New energy: -10089.7042430975 LBFGS step = 0.000104933 Function value and RMS = -10089.7042430975 0.0000176259 after 7644 LBFGS steps Proposed step size: 0.0000888439 New energy: -10089.7042430723 LBFGS step = 0.000088844 Function value and RMS = -10089.7042430723 0.0000202671 after 7645 LBFGS steps Proposed step size: 0.0002006832 New energy: -10089.7042430863 LBFGS step = 0.000200683 Function value and RMS = -10089.7042430863 0.0000640116 after 7646 LBFGS steps Proposed step size: 0.0000568220 New energy: -10089.7042429782 LBFGS step = 0.000056822 Function value and RMS = -10089.7042429782 0.0000203109 after 7647 LBFGS steps Proposed step size: 0.0000056044 New energy: -10089.7042430528 LBFGS step = 0.000005604 Function value and RMS = -10089.7042430528 0.0000149998 after 7648 LBFGS steps Proposed step size: 0.0000255611 New energy: -10089.7042431068 LBFGS step = 0.000025561 Function value and RMS = -10089.7042431068 0.0000195634 after 7649 LBFGS steps Proposed step size: 0.0001028118 New energy: -10089.7042431422 LBFGS step = 0.000102812 Function value and RMS = -10089.7042431422 0.0000311968 after 7650 LBFGS steps Proposed step size: 0.0001674657 New energy: -10089.7042430481 LBFGS step = 0.000167466 Function value and RMS = -10089.7042430481 0.0000252842 after 7651 LBFGS steps Proposed step size: 0.0000932110 New energy: -10089.7042430351 LBFGS step = 0.000093211 Function value and RMS = -10089.7042430351 0.0000185648 after 7652 LBFGS steps Proposed step size: 0.0001522061 New energy: -10089.7042431030 LBFGS step = 0.000152206 Function value and RMS = -10089.7042431030 0.0000248586 after 7653 LBFGS steps Proposed step size: 0.0000700430 New energy: -10089.7042430369 LBFGS step = 0.000070043 Function value and RMS = -10089.7042430369 0.0000314039 after 7654 LBFGS steps Proposed step size: 0.0000399866 New energy: -10089.7042430807 LBFGS step = 0.000039987 Function value and RMS = -10089.7042430807 0.0000238386 after 7655 LBFGS steps Proposed step size: 0.0001218891 New energy: -10089.7042431291 LBFGS step = 0.000121889 Function value and RMS = -10089.7042431291 0.0000304743 after 7656 LBFGS steps Proposed step size: 0.0000666988 New energy: -10089.7042431030 LBFGS step = 0.000066699 Function value and RMS = -10089.7042431030 0.0000279203 after 7657 LBFGS steps Proposed step size: 0.0000407338 New energy: -10089.7042431310 LBFGS step = 0.000040734 Function value and RMS = -10089.7042431310 0.0000235067 after 7658 LBFGS steps Proposed step size: 0.0002453218 New energy: -10089.7042430956 LBFGS step = 0.000245322 Function value and RMS = -10089.7042430956 0.0000366984 after 7659 LBFGS steps Proposed step size: 0.0000917245 New energy: -10089.7042431114 LBFGS step = 0.000091725 Function value and RMS = -10089.7042431114 0.0000374829 after 7660 LBFGS steps Proposed step size: 0.0000008336 New energy: -10089.7042431571 LBFGS step = 0.000000834 Function value and RMS = -10089.7042431571 0.0000237385 after 7661 LBFGS steps Proposed step size: 0.0000718392 New energy: -10089.7042430462 LBFGS step = 0.000071839 Function value and RMS = -10089.7042430462 0.0000184480 after 7662 LBFGS steps Proposed step size: 0.0000966754 New energy: -10089.7042430891 LBFGS step = 0.000096675 Function value and RMS = -10089.7042430891 0.0000237015 after 7663 LBFGS steps Proposed step size: 0.0002422795 New energy: -10089.7042430993 LBFGS step = 0.000242279 Function value and RMS = -10089.7042430993 0.0000605519 after 7664 LBFGS steps Proposed step size: 0.0001523542 New energy: -10089.7042431310 LBFGS step = 0.000152354 Function value and RMS = -10089.7042431310 0.0000223596 after 7665 LBFGS steps Proposed step size: 0.0000475082 New energy: -10089.7042431375 LBFGS step = 0.000047508 Function value and RMS = -10089.7042431375 0.0000175695 after 7666 LBFGS steps Proposed step size: 0.0000797951 New energy: -10089.7042431235 LBFGS step = 0.000079795 Function value and RMS = -10089.7042431235 0.0000219845 after 7667 LBFGS steps Proposed step size: 0.0001471336 New energy: -10089.7042430798 LBFGS step = 0.000147134 Function value and RMS = -10089.7042430798 0.0000430315 after 7668 LBFGS steps Proposed step size: 0.0001121977 New energy: -10089.7042431505 LBFGS step = 0.000112198 Function value and RMS = -10089.7042431505 0.0000230536 after 7669 LBFGS steps Proposed step size: 0.0000767766 New energy: -10089.7042431403 LBFGS step = 0.000076777 Function value and RMS = -10089.7042431403 0.0000184584 after 7670 LBFGS steps Proposed step size: 0.0001072077 New energy: -10089.7042430770 LBFGS step = 0.000107208 Function value and RMS = -10089.7042430770 0.0000279206 after 7671 LBFGS steps Proposed step size: 0.0001259507 New energy: -10089.7042431515 LBFGS step = 0.000125951 Function value and RMS = -10089.7042431515 0.0000326069 after 7672 LBFGS steps Proposed step size: 0.0000705017 New energy: -10089.7042430742 LBFGS step = 0.000070502 Function value and RMS = -10089.7042430742 0.0000226361 after 7673 LBFGS steps Proposed step size: 0.0001566773 New energy: -10089.7042431198 LBFGS step = 0.000156677 Function value and RMS = -10089.7042431198 0.0000271865 after 7674 LBFGS steps Proposed step size: 0.0000956112 New energy: -10089.7042431803 LBFGS step = 0.000095611 Function value and RMS = -10089.7042431803 0.0000368516 after 7675 LBFGS steps Proposed step size: 0.0000356227 New energy: -10089.7042431477 LBFGS step = 0.000035623 Function value and RMS = -10089.7042431477 0.0000264259 after 7676 LBFGS steps Proposed step size: 0.0001702960 New energy: -10089.7042432064 LBFGS step = 0.000170296 Function value and RMS = -10089.7042432064 0.0000212339 after 7677 LBFGS steps Proposed step size: 0.0000894959 New energy: -10089.7042431496 LBFGS step = 0.000089496 Function value and RMS = -10089.7042431496 0.0000262027 after 7678 LBFGS steps Proposed step size: 0.0002044737 New energy: -10089.7042431282 LBFGS step = 0.000204474 Function value and RMS = -10089.7042431282 0.0000229048 after 7679 LBFGS steps Proposed step size: 0.0001734333 New energy: -10089.7042431990 LBFGS step = 0.000173433 Function value and RMS = -10089.7042431990 0.0000538304 after 7680 LBFGS steps Proposed step size: 0.0000158358 New energy: -10089.7042431980 LBFGS step = 0.000015836 Function value and RMS = -10089.7042431980 0.0000242838 after 7681 LBFGS steps Proposed step size: 0.0000266316 New energy: -10089.7042431720 LBFGS step = 0.000026632 Function value and RMS = -10089.7042431720 0.0000185674 after 7682 LBFGS steps Proposed step size: 0.0000736719 New energy: -10089.7042430975 LBFGS step = 0.000073672 Function value and RMS = -10089.7042430975 0.0000221197 after 7683 LBFGS steps Proposed step size: 0.0001697979 New energy: -10089.7042431794 LBFGS step = 0.000169798 Function value and RMS = -10089.7042431794 0.0000353350 after 7684 LBFGS steps Proposed step size: 0.0002847353 New energy: -10089.7042431291 LBFGS step = 0.000284735 Function value and RMS = -10089.7042431291 0.0000396640 after 7685 LBFGS steps Proposed step size: 0.0000033175 New energy: -10089.7042432167 LBFGS step = 0.000003318 Function value and RMS = -10089.7042432167 0.0000178205 after 7686 LBFGS steps Proposed step size: 0.0000257588 New energy: -10089.7042432092 LBFGS step = 0.000025759 Function value and RMS = -10089.7042432092 0.0000200736 after 7687 LBFGS steps Proposed step size: 0.0000680615 New energy: -10089.7042431897 LBFGS step = 0.000068061 Function value and RMS = -10089.7042431897 0.0000246280 after 7688 LBFGS steps Proposed step size: 0.0002157877 New energy: -10089.7042432027 LBFGS step = 0.000215788 Function value and RMS = -10089.7042432027 0.0000666578 after 7689 LBFGS steps Proposed step size: 0.0000531154 New energy: -10089.7042431766 LBFGS step = 0.000053115 Function value and RMS = -10089.7042431766 0.0000213259 after 7690 LBFGS steps Proposed step size: 0.0000374092 New energy: -10089.7042431459 LBFGS step = 0.000037409 Function value and RMS = -10089.7042431459 0.0000170222 after 7691 LBFGS steps Proposed step size: 0.0000898292 New energy: -10089.7042431561 LBFGS step = 0.000089829 Function value and RMS = -10089.7042431561 0.0000215875 after 7692 LBFGS steps Proposed step size: 0.0001310618 New energy: -10089.7042432046 LBFGS step = 0.000131062 Function value and RMS = -10089.7042432046 0.0000309289 after 7693 LBFGS steps Proposed step size: 0.0001938471 New energy: -10089.7042431468 LBFGS step = 0.000193847 Function value and RMS = -10089.7042431468 0.0000299782 after 7694 LBFGS steps Proposed step size: 0.0000191731 New energy: -10089.7042431384 LBFGS step = 0.000019173 Function value and RMS = -10089.7042431384 0.0000179882 after 7695 LBFGS steps Proposed step size: 0.0000244971 New energy: -10089.7042431785 LBFGS step = 0.000024497 Function value and RMS = -10089.7042431785 0.0000226103 after 7696 LBFGS steps Proposed step size: 0.0000612401 New energy: -10089.7042431198 LBFGS step = 0.000061240 Function value and RMS = -10089.7042431198 0.0000284781 after 7697 LBFGS steps Proposed step size: 0.0001785585 New energy: -10089.7042431962 LBFGS step = 0.000178558 Function value and RMS = -10089.7042431962 0.0000300186 after 7698 LBFGS steps Proposed step size: 0.0001365801 New energy: -10089.7042432046 LBFGS step = 0.000136580 Function value and RMS = -10089.7042432046 0.0000275899 after 7699 LBFGS steps Proposed step size: 0.0000890699 New energy: -10089.7042432446 LBFGS step = 0.000089070 Function value and RMS = -10089.7042432446 0.0000218723 after 7700 LBFGS steps Proposed step size: 0.0000800257 New energy: -10089.7042432539 LBFGS step = 0.000080026 Function value and RMS = -10089.7042432539 0.0000231865 after 7701 LBFGS steps Proposed step size: 0.0001139654 New energy: -10089.7042431403 LBFGS step = 0.000113965 Function value and RMS = -10089.7042431403 0.0000332619 after 7702 LBFGS steps Proposed step size: 0.0001052450 New energy: -10089.7042431990 LBFGS step = 0.000105245 Function value and RMS = -10089.7042431990 0.0000233243 after 7703 LBFGS steps Proposed step size: 0.0000551664 New energy: -10089.7042431952 LBFGS step = 0.000055166 Function value and RMS = -10089.7042431952 0.0000198402 after 7704 LBFGS steps Proposed step size: 0.0001052142 New energy: -10089.7042432493 LBFGS step = 0.000105214 Function value and RMS = -10089.7042432493 0.0000286753 after 7705 LBFGS steps Proposed step size: 0.0001373795 New energy: -10089.7042431505 LBFGS step = 0.000137379 Function value and RMS = -10089.7042431505 0.0000396549 after 7706 LBFGS steps Proposed step size: 0.0000580579 New energy: -10089.7042432018 LBFGS step = 0.000058058 Function value and RMS = -10089.7042432018 0.0000231971 after 7707 LBFGS steps Proposed step size: 0.0001196502 New energy: -10089.7042431841 LBFGS step = 0.000119650 Function value and RMS = -10089.7042431841 0.0000207417 after 7708 LBFGS steps Proposed step size: 0.0000763422 New energy: -10089.7042432027 LBFGS step = 0.000076342 Function value and RMS = -10089.7042432027 0.0000235087 after 7709 LBFGS steps Proposed step size: 0.0002454994 New energy: -10089.7042431831 LBFGS step = 0.000245499 Function value and RMS = -10089.7042431831 0.0000572013 after 7710 LBFGS steps Proposed step size: 0.0000571036 New energy: -10089.7042431869 LBFGS step = 0.000057104 Function value and RMS = -10089.7042431869 0.0000218578 after 7711 LBFGS steps Proposed step size: 0.0000104869 New energy: -10089.7042432353 LBFGS step = 0.000010487 Function value and RMS = -10089.7042432353 0.0000180398 after 7712 LBFGS steps Proposed step size: 0.0000303872 New energy: -10089.7042432427 LBFGS step = 0.000030387 Function value and RMS = -10089.7042432427 0.0000232029 after 7713 LBFGS steps Proposed step size: 0.0001194821 New energy: -10089.7042432250 LBFGS step = 0.000119482 Function value and RMS = -10089.7042432250 0.0000401763 after 7714 LBFGS steps Proposed step size: 0.0001021621 New energy: -10089.7042432753 LBFGS step = 0.000102162 Function value and RMS = -10089.7042432753 0.0000247166 after 7715 LBFGS steps Proposed step size: 0.0001444935 New energy: -10089.7042432204 LBFGS step = 0.000144493 Function value and RMS = -10089.7042432204 0.0000186607 after 7716 LBFGS steps Proposed step size: 0.0001201564 New energy: -10089.7042431403 LBFGS step = 0.000120156 Function value and RMS = -10089.7042431403 0.0000264545 after 7717 LBFGS steps Proposed step size: 0.0001330881 New energy: -10089.7042432623 LBFGS step = 0.000133088 Function value and RMS = -10089.7042432623 0.0000291843 after 7718 LBFGS steps Proposed step size: 0.0000970949 New energy: -10089.7042432390 LBFGS step = 0.000097095 Function value and RMS = -10089.7042432390 0.0000256646 after 7719 LBFGS steps Proposed step size: 0.0001086831 New energy: -10089.7042432465 LBFGS step = 0.000108683 Function value and RMS = -10089.7042432465 0.0000322718 after 7720 LBFGS steps Proposed step size: 0.0000036834 New energy: -10089.7042432288 LBFGS step = 0.000003683 Function value and RMS = -10089.7042432288 0.0000209263 after 7721 LBFGS steps Proposed step size: 0.0000206012 New energy: -10089.7042431915 LBFGS step = 0.000020601 Function value and RMS = -10089.7042431915 0.0000210495 after 7722 LBFGS steps Proposed step size: 0.0001279641 New energy: -10089.7042432735 LBFGS step = 0.000127964 Function value and RMS = -10089.7042432735 0.0000312911 after 7723 LBFGS steps Proposed step size: 0.0001865855 New energy: -10089.7042431673 LBFGS step = 0.000186586 Function value and RMS = -10089.7042431673 0.0000335317 after 7724 LBFGS steps Proposed step size: 0.0000646968 New energy: -10089.7042432511 LBFGS step = 0.000064697 Function value and RMS = -10089.7042432511 0.0000201768 after 7725 LBFGS steps Proposed step size: 0.0001168650 New energy: -10089.7042431664 LBFGS step = 0.000116865 Function value and RMS = -10089.7042431664 0.0000208091 after 7726 LBFGS steps Proposed step size: 0.0000981795 New energy: -10089.7042432800 LBFGS step = 0.000098179 Function value and RMS = -10089.7042432800 0.0000266792 after 7727 LBFGS steps Proposed step size: 0.0001933083 New energy: -10089.7042432157 LBFGS step = 0.000193308 Function value and RMS = -10089.7042432157 0.0000425465 after 7728 LBFGS steps Proposed step size: 0.0000294841 New energy: -10089.7042432483 LBFGS step = 0.000029484 Function value and RMS = -10089.7042432483 0.0000214734 after 7729 LBFGS steps Proposed step size: 0.0000032820 New energy: -10089.7042432232 LBFGS step = 0.000003282 Function value and RMS = -10089.7042432232 0.0000198961 after 7730 LBFGS steps Proposed step size: 0.0000556634 New energy: -10089.7042432912 LBFGS step = 0.000055663 Function value and RMS = -10089.7042432912 0.0000247713 after 7731 LBFGS steps Proposed step size: 0.0001567867 New energy: -10089.7042432586 LBFGS step = 0.000156787 Function value and RMS = -10089.7042432586 0.0000472962 after 7732 LBFGS steps Proposed step size: 0.0000775907 New energy: -10089.7042432800 LBFGS step = 0.000077591 Function value and RMS = -10089.7042432800 0.0000211390 after 7733 LBFGS steps Proposed step size: 0.0000873247 New energy: -10089.7042432036 LBFGS step = 0.000087325 Function value and RMS = -10089.7042432036 0.0000163905 after 7734 LBFGS steps Proposed step size: 0.0000861206 New energy: -10089.7042432912 LBFGS step = 0.000086121 Function value and RMS = -10089.7042432912 0.0000201705 after 7735 LBFGS steps Proposed step size: 0.0001204188 New energy: -10089.7042432306 LBFGS step = 0.000120419 Function value and RMS = -10089.7042432306 0.0000302455 after 7736 LBFGS steps Proposed step size: 0.0001412460 New energy: -10089.7042432018 LBFGS step = 0.000141246 Function value and RMS = -10089.7042432018 0.0000259869 after 7737 LBFGS steps Proposed step size: 0.0000099108 New energy: -10089.7042432204 LBFGS step = 0.000009911 Function value and RMS = -10089.7042432204 0.0000154564 after 7738 LBFGS steps Proposed step size: 0.0000121529 New energy: -10089.7042432772 LBFGS step = 0.000012153 Function value and RMS = -10089.7042432772 0.0000190714 after 7739 LBFGS steps Proposed step size: 0.0000554733 New energy: -10089.7042432399 LBFGS step = 0.000055473 Function value and RMS = -10089.7042432399 0.0000241469 after 7740 LBFGS steps Proposed step size: 0.0001512764 New energy: -10089.7042431859 LBFGS step = 0.000151276 Function value and RMS = -10089.7042431859 0.0000213255 after 7741 LBFGS steps Proposed step size: 0.0001453395 New energy: -10089.7042432651 LBFGS step = 0.000145339 Function value and RMS = -10089.7042432651 0.0000310621 after 7742 LBFGS steps Proposed step size: 0.0000876408 New energy: -10089.7042432623 LBFGS step = 0.000087641 Function value and RMS = -10089.7042432623 0.0000193534 after 7743 LBFGS steps Proposed step size: 0.0000751093 New energy: -10089.7042432195 LBFGS step = 0.000075109 Function value and RMS = -10089.7042432195 0.0000184927 after 7744 LBFGS steps Proposed step size: 0.0000668740 New energy: -10089.7042432968 LBFGS step = 0.000066874 Function value and RMS = -10089.7042432968 0.0000244703 after 7745 LBFGS steps Proposed step size: 0.0000952740 New energy: -10089.7042433219 LBFGS step = 0.000095274 Function value and RMS = -10089.7042433219 0.0000218136 after 7746 LBFGS steps Proposed step size: 0.0000432985 New energy: -10089.7042432949 LBFGS step = 0.000043299 Function value and RMS = -10089.7042432949 0.0000183404 after 7747 LBFGS steps Proposed step size: 0.0000656314 New energy: -10089.7042432679 LBFGS step = 0.000065631 Function value and RMS = -10089.7042432679 0.0000205502 after 7748 LBFGS steps Proposed step size: 0.0000902060 New energy: -10089.7042432586 LBFGS step = 0.000090206 Function value and RMS = -10089.7042432586 0.0000247474 after 7749 LBFGS steps Proposed step size: 0.0001032266 New energy: -10089.7042431757 LBFGS step = 0.000103227 Function value and RMS = -10089.7042431757 0.0000188967 after 7750 LBFGS steps Proposed step size: 0.0001365695 New energy: -10089.7042432856 LBFGS step = 0.000136569 Function value and RMS = -10089.7042432856 0.0000208532 after 7751 LBFGS steps Proposed step size: 0.0000778172 New energy: -10089.7042432493 LBFGS step = 0.000077817 Function value and RMS = -10089.7042432493 0.0000215084 after 7752 LBFGS steps Proposed step size: 0.0000700555 New energy: -10089.7042432651 LBFGS step = 0.000070055 Function value and RMS = -10089.7042432651 0.0000194106 after 7753 LBFGS steps Proposed step size: 0.0000860204 New energy: -10089.7042432707 LBFGS step = 0.000086020 Function value and RMS = -10089.7042432707 0.0000263566 after 7754 LBFGS steps Proposed step size: 0.0000503196 New energy: -10089.7042432586 LBFGS step = 0.000050320 Function value and RMS = -10089.7042432586 0.0000204264 after 7755 LBFGS steps Proposed step size: 0.0000434891 New energy: -10089.7042432921 LBFGS step = 0.000043489 Function value and RMS = -10089.7042432921 0.0000189934 after 7756 LBFGS steps Proposed step size: 0.0001295457 New energy: -10089.7042432530 LBFGS step = 0.000129546 Function value and RMS = -10089.7042432530 0.0000250827 after 7757 LBFGS steps Proposed step size: 0.0001528233 New energy: -10089.7042433089 LBFGS step = 0.000152823 Function value and RMS = -10089.7042433089 0.0000374527 after 7758 LBFGS steps Proposed step size: 0.0000171236 New energy: -10089.7042433694 LBFGS step = 0.000017124 Function value and RMS = -10089.7042433694 0.0000191103 after 7759 LBFGS steps Proposed step size: 0.0000589434 New energy: -10089.7042433005 LBFGS step = 0.000058943 Function value and RMS = -10089.7042433005 0.0000166155 after 7760 LBFGS steps Proposed step size: 0.0000705081 New energy: -10089.7042433182 LBFGS step = 0.000070508 Function value and RMS = -10089.7042433182 0.0000197913 after 7761 LBFGS steps Proposed step size: 0.0001392740 New energy: -10089.7042432847 LBFGS step = 0.000139274 Function value and RMS = -10089.7042432847 0.0000382001 after 7762 LBFGS steps Proposed step size: 0.0001397730 New energy: -10089.7042432744 LBFGS step = 0.000139773 Function value and RMS = -10089.7042432744 0.0000195717 after 7763 LBFGS steps Proposed step size: 0.0000188929 New energy: -10089.7042432148 LBFGS step = 0.000018893 Function value and RMS = -10089.7042432148 0.0000148915 after 7764 LBFGS steps Proposed step size: 0.0000461645 New energy: -10089.7042432707 LBFGS step = 0.000046164 Function value and RMS = -10089.7042432707 0.0000239822 after 7765 LBFGS steps Proposed step size: 0.0000849680 New energy: -10089.7042433275 LBFGS step = 0.000084968 Function value and RMS = -10089.7042433275 0.0000305742 after 7766 LBFGS steps Proposed step size: 0.0000361827 New energy: -10089.7042432483 LBFGS step = 0.000036183 Function value and RMS = -10089.7042432483 0.0000200242 after 7767 LBFGS steps Proposed step size: 0.0001215400 New energy: -10089.7042433452 LBFGS step = 0.000121540 Function value and RMS = -10089.7042433452 0.0000176449 after 7768 LBFGS steps Proposed step size: 0.0000590211 New energy: -10089.7042432595 LBFGS step = 0.000059021 Function value and RMS = -10089.7042432595 0.0000212891 after 7769 LBFGS steps Proposed step size: 0.0000996700 New energy: -10089.7042432604 LBFGS step = 0.000099670 Function value and RMS = -10089.7042432604 0.0000179594 after 7770 LBFGS steps Proposed step size: 0.0001195621 New energy: -10089.7042432791 LBFGS step = 0.000119562 Function value and RMS = -10089.7042432791 0.0000408475 after 7771 LBFGS steps Proposed step size: 0.0000604175 New energy: -10089.7042432949 LBFGS step = 0.000060417 Function value and RMS = -10089.7042432949 0.0000156837 after 7772 LBFGS steps Proposed step size: 0.0000017410 New energy: -10089.7042432912 LBFGS step = 0.000001741 Function value and RMS = -10089.7042432912 0.0000132032 after 7773 LBFGS steps Proposed step size: 0.0000221784 New energy: -10089.7042433042 LBFGS step = 0.000022178 Function value and RMS = -10089.7042433042 0.0000182802 after 7774 LBFGS steps Proposed step size: 0.0000917886 New energy: -10089.7042433098 LBFGS step = 0.000091789 Function value and RMS = -10089.7042433098 0.0000337774 after 7775 LBFGS steps Proposed step size: 0.0000362027 New energy: -10089.7042433182 LBFGS step = 0.000036203 Function value and RMS = -10089.7042433182 0.0000166278 after 7776 LBFGS steps Proposed step size: 0.0000771639 New energy: -10089.7042432986 LBFGS step = 0.000077164 Function value and RMS = -10089.7042432986 0.0000146325 after 7777 LBFGS steps Proposed step size: 0.0000553531 New energy: -10089.7042432297 LBFGS step = 0.000055353 Function value and RMS = -10089.7042432297 0.0000167456 after 7778 LBFGS steps Proposed step size: 0.0001543761 New energy: -10089.7042433359 LBFGS step = 0.000154376 Function value and RMS = -10089.7042433359 0.0000547924 after 7779 LBFGS steps Proposed step size: 0.0000400266 New energy: -10089.7042433023 LBFGS step = 0.000040027 Function value and RMS = -10089.7042433023 0.0000176970 after 7780 LBFGS steps Proposed step size: 0.0000044099 New energy: -10089.7042432679 LBFGS step = 0.000004410 Function value and RMS = -10089.7042432679 0.0000135990 after 7781 LBFGS steps Proposed step size: 0.0000395466 New energy: -10089.7042432437 LBFGS step = 0.000039547 Function value and RMS = -10089.7042432437 0.0000167311 after 7782 LBFGS steps Proposed step size: 0.0000914319 New energy: -10089.7042433191 LBFGS step = 0.000091432 Function value and RMS = -10089.7042433191 0.0000271489 after 7783 LBFGS steps Proposed step size: 0.0001348420 New energy: -10089.7042432372 LBFGS step = 0.000134842 Function value and RMS = -10089.7042432372 0.0000198894 after 7784 LBFGS steps Proposed step size: 0.0000466024 New energy: -10089.7042433871 LBFGS step = 0.000046602 Function value and RMS = -10089.7042433871 0.0000142833 after 7785 LBFGS steps Proposed step size: 0.0000746832 New energy: -10089.7042433089 LBFGS step = 0.000074683 Function value and RMS = -10089.7042433089 0.0000192547 after 7786 LBFGS steps Proposed step size: 0.0000546838 New energy: -10089.7042433023 LBFGS step = 0.000054684 Function value and RMS = -10089.7042433023 0.0000266674 after 7787 LBFGS steps Proposed step size: 0.0000392234 New energy: -10089.7042433117 LBFGS step = 0.000039223 Function value and RMS = -10089.7042433117 0.0000188513 after 7788 LBFGS steps Proposed step size: 0.0000896867 New energy: -10089.7042433154 LBFGS step = 0.000089687 Function value and RMS = -10089.7042433154 0.0000218784 after 7789 LBFGS steps Proposed step size: 0.0000427661 New energy: -10089.7042433079 LBFGS step = 0.000042766 Function value and RMS = -10089.7042433079 0.0000230912 after 7790 LBFGS steps Proposed step size: 0.0000187758 New energy: -10089.7042433433 LBFGS step = 0.000018776 Function value and RMS = -10089.7042433433 0.0000182166 after 7791 LBFGS steps Proposed step size: 0.0001083334 New energy: -10089.7042433331 LBFGS step = 0.000108333 Function value and RMS = -10089.7042433331 0.0000223780 after 7792 LBFGS steps Proposed step size: 0.0000584511 New energy: -10089.7042433415 LBFGS step = 0.000058451 Function value and RMS = -10089.7042433415 0.0000298789 after 7793 LBFGS steps Proposed step size: 0.0000011005 New energy: -10089.7042432688 LBFGS step = 0.000001101 Function value and RMS = -10089.7042432688 0.0000170592 after 7794 LBFGS steps Proposed step size: 0.0000295938 New energy: -10089.7042433284 LBFGS step = 0.000029594 Function value and RMS = -10089.7042433284 0.0000127779 after 7795 LBFGS steps Proposed step size: 0.0000456402 New energy: -10089.7042433759 LBFGS step = 0.000045640 Function value and RMS = -10089.7042433759 0.0000167535 after 7796 LBFGS steps Proposed step size: 0.0000785774 New energy: -10089.7042433303 LBFGS step = 0.000078577 Function value and RMS = -10089.7042433303 0.0000184838 after 7797 LBFGS steps Proposed step size: 0.0001816862 New energy: -10089.7042433526 LBFGS step = 0.000181686 Function value and RMS = -10089.7042433526 0.0001093786 after 7798 LBFGS steps Proposed step size: 0.0000624428 New energy: -10089.7042433098 LBFGS step = 0.000062443 Function value and RMS = -10089.7042433098 0.0000145055 after 7799 LBFGS steps Proposed step size: 0.0000009511 New energy: -10089.7042433647 LBFGS step = 0.000000951 Function value and RMS = -10089.7042433647 0.0000115858 after 7800 LBFGS steps Proposed step size: 0.0000369790 New energy: -10089.7042432856 LBFGS step = 0.000036979 Function value and RMS = -10089.7042432856 0.0000148164 after 7801 LBFGS steps Proposed step size: 0.0000615516 New energy: -10089.7042433703 LBFGS step = 0.000061552 Function value and RMS = -10089.7042433703 0.0000302794 after 7802 LBFGS steps Proposed step size: 0.0000405991 New energy: -10089.7042433601 LBFGS step = 0.000040599 Function value and RMS = -10089.7042433601 0.0000168873 after 7803 LBFGS steps Proposed step size: 0.0000550983 New energy: -10089.7042433294 LBFGS step = 0.000055098 Function value and RMS = -10089.7042433294 0.0000128563 after 7804 LBFGS steps Proposed step size: 0.0000499400 New energy: -10089.7042433778 LBFGS step = 0.000049940 Function value and RMS = -10089.7042433778 0.0000168423 after 7805 LBFGS steps Proposed step size: 0.0000862391 New energy: -10089.7042433592 LBFGS step = 0.000086239 Function value and RMS = -10089.7042433592 0.0000310911 after 7806 LBFGS steps Proposed step size: 0.0000195409 New energy: -10089.7042432390 LBFGS step = 0.000019541 Function value and RMS = -10089.7042432390 0.0000149010 after 7807 LBFGS steps Proposed step size: 0.0000097375 New energy: -10089.7042433424 LBFGS step = 0.000009737 Function value and RMS = -10089.7042433424 0.0000136030 after 7808 LBFGS steps Proposed step size: 0.0000258322 New energy: -10089.7042433210 LBFGS step = 0.000025832 Function value and RMS = -10089.7042433210 0.0000162977 after 7809 LBFGS steps Proposed step size: 0.0000707459 New energy: -10089.7042433154 LBFGS step = 0.000070746 Function value and RMS = -10089.7042433154 0.0000322036 after 7810 LBFGS steps Proposed step size: 0.0000474793 New energy: -10089.7042433247 LBFGS step = 0.000047479 Function value and RMS = -10089.7042433247 0.0000157262 after 7811 LBFGS steps Proposed step size: 0.0000326547 New energy: -10089.7042433405 LBFGS step = 0.000032655 Function value and RMS = -10089.7042433405 0.0000125579 after 7812 LBFGS steps Proposed step size: 0.0000451573 New energy: -10089.7042432977 LBFGS step = 0.000045157 Function value and RMS = -10089.7042432977 0.0000156155 after 7813 LBFGS steps Proposed step size: 0.0000648675 New energy: -10089.7042432837 LBFGS step = 0.000064868 Function value and RMS = -10089.7042432837 0.0000267829 after 7814 LBFGS steps Proposed step size: 0.0000425819 New energy: -10089.7042433294 LBFGS step = 0.000042582 Function value and RMS = -10089.7042433294 0.0000170695 after 7815 LBFGS steps Proposed step size: 0.0000365133 New energy: -10089.7042433554 LBFGS step = 0.000036513 Function value and RMS = -10089.7042433554 0.0000137362 after 7816 LBFGS steps Proposed step size: 0.0000412365 New energy: -10089.7042433275 LBFGS step = 0.000041236 Function value and RMS = -10089.7042433275 0.0000215555 after 7817 LBFGS steps Proposed step size: 0.0000398705 New energy: -10089.7042432958 LBFGS step = 0.000039871 Function value and RMS = -10089.7042432958 0.0000190524 after 7818 LBFGS steps Proposed step size: 0.0000420179 New energy: -10089.7042433331 LBFGS step = 0.000042018 Function value and RMS = -10089.7042433331 0.0000158801 after 7819 LBFGS steps Proposed step size: 0.0000864125 New energy: -10089.7042432539 LBFGS step = 0.000086413 Function value and RMS = -10089.7042432539 0.0000312074 after 7820 LBFGS steps Proposed step size: 0.0000294476 New energy: -10089.7042433601 LBFGS step = 0.000029448 Function value and RMS = -10089.7042433601 0.0000154404 after 7821 LBFGS steps Proposed step size: 0.0000118852 New energy: -10089.7042433554 LBFGS step = 0.000011885 Function value and RMS = -10089.7042433554 0.0000140865 after 7822 LBFGS steps Proposed step size: 0.0000482848 New energy: -10089.7042432996 LBFGS step = 0.000048285 Function value and RMS = -10089.7042432996 0.0000169961 after 7823 LBFGS steps Proposed step size: 0.0000642371 New energy: -10089.7042433396 LBFGS step = 0.000064237 Function value and RMS = -10089.7042433396 0.0000376430 after 7824 LBFGS steps Proposed step size: 0.0000052783 New energy: -10089.7042433135 LBFGS step = 0.000005278 Function value and RMS = -10089.7042433135 0.0000155104 after 7825 LBFGS steps Proposed step size: 0.0000182996 New energy: -10089.7042433210 LBFGS step = 0.000018300 Function value and RMS = -10089.7042433210 0.0000113655 after 7826 LBFGS steps Proposed step size: 0.0000379730 New energy: -10089.7042433629 LBFGS step = 0.000037973 Function value and RMS = -10089.7042433629 0.0000155188 after 7827 LBFGS steps Proposed step size: 0.0000527187 New energy: -10089.7042433936 LBFGS step = 0.000052719 Function value and RMS = -10089.7042433936 0.0000161986 after 7828 LBFGS steps Proposed step size: 0.0001015125 New energy: -10089.7042433312 LBFGS step = 0.000101513 Function value and RMS = -10089.7042433312 0.0000546955 after 7829 LBFGS steps Proposed step size: 0.0000212195 New energy: -10089.7042433610 LBFGS step = 0.000021219 Function value and RMS = -10089.7042433610 0.0000147146 after 7830 LBFGS steps Proposed step size: 0.0000024508 New energy: -10089.7042433396 LBFGS step = 0.000002451 Function value and RMS = -10089.7042433396 0.0000096967 after 7831 LBFGS steps Proposed step size: 0.0000217681 New energy: -10089.7042433145 LBFGS step = 0.000021768 Function value and RMS = -10089.7042433145 0.0000130396 after 7832 LBFGS steps Proposed step size: 0.0000395159 New energy: -10089.7042434113 LBFGS step = 0.000039516 Function value and RMS = -10089.7042434113 0.0000160585 after 7833 LBFGS steps Proposed step size: 0.0001244482 New energy: -10089.7042433685 LBFGS step = 0.000124448 Function value and RMS = -10089.7042433685 0.0000542480 after 7834 LBFGS steps Proposed step size: 0.0000162612 New energy: -10089.7042433172 LBFGS step = 0.000016261 Function value and RMS = -10089.7042433172 0.0000119596 after 7835 LBFGS steps Proposed step size: 0.0000033339 New energy: -10089.7042433629 LBFGS step = 0.000003334 Function value and RMS = -10089.7042433629 0.0000106686 after 7836 LBFGS steps Proposed step size: 0.0000323130 New energy: -10089.7042433210 LBFGS step = 0.000032313 Function value and RMS = -10089.7042433210 0.0000141867 after 7837 LBFGS steps Proposed step size: 0.0000730624 New energy: -10089.7042433815 LBFGS step = 0.000073062 Function value and RMS = -10089.7042433815 0.0000357996 after 7838 LBFGS steps Proposed step size: 0.0000347346 New energy: -10089.7042433275 LBFGS step = 0.000034735 Function value and RMS = -10089.7042433275 0.0000163887 after 7839 LBFGS steps Proposed step size: 0.0000355735 New energy: -10089.7042432893 LBFGS step = 0.000035573 Function value and RMS = -10089.7042432893 0.0000124747 after 7840 LBFGS steps Proposed step size: 0.0000425485 New energy: -10089.7042433079 LBFGS step = 0.000042549 Function value and RMS = -10089.7042433079 0.0000147666 after 7841 LBFGS steps Proposed step size: 0.0000725712 New energy: -10089.7042433135 LBFGS step = 0.000072571 Function value and RMS = -10089.7042433135 0.0000266705 after 7842 LBFGS steps Proposed step size: 0.0000603328 New energy: -10089.7042433908 LBFGS step = 0.000060333 Function value and RMS = -10089.7042433908 0.0000162662 after 7843 LBFGS steps Proposed step size: 0.0000277011 New energy: -10089.7042433685 LBFGS step = 0.000027701 Function value and RMS = -10089.7042433685 0.0000126156 after 7844 LBFGS steps Proposed step size: 0.0000369110 New energy: -10089.7042433508 LBFGS step = 0.000036911 Function value and RMS = -10089.7042433508 0.0000210397 after 7845 LBFGS steps Proposed step size: 0.0000394957 New energy: -10089.7042433592 LBFGS step = 0.000039496 Function value and RMS = -10089.7042433592 0.0000199315 after 7846 LBFGS steps Proposed step size: 0.0000198697 New energy: -10089.7042433713 LBFGS step = 0.000019870 Function value and RMS = -10089.7042433713 0.0000150832 after 7847 LBFGS steps Proposed step size: 0.0000766032 New energy: -10089.7042433387 LBFGS step = 0.000076603 Function value and RMS = -10089.7042433387 0.0000178645 after 7848 LBFGS steps Proposed step size: 0.0000555867 New energy: -10089.7042434085 LBFGS step = 0.000055587 Function value and RMS = -10089.7042434085 0.0000256197 after 7849 LBFGS steps Proposed step size: 0.0000105855 New energy: -10089.7042433554 LBFGS step = 0.000010586 Function value and RMS = -10089.7042433554 0.0000170831 after 7850 LBFGS steps Proposed step size: 0.0000584828 New energy: -10089.7042433200 LBFGS step = 0.000058483 Function value and RMS = -10089.7042433200 0.0000142149 after 7851 LBFGS steps Proposed step size: 0.0000391021 New energy: -10089.7042433564 LBFGS step = 0.000039102 Function value and RMS = -10089.7042433564 0.0000151481 after 7852 LBFGS steps Proposed step size: 0.0001263141 New energy: -10089.7042434337 LBFGS step = 0.000126314 Function value and RMS = -10089.7042434337 0.0000518837 after 7853 LBFGS steps Proposed step size: 0.0000347394 New energy: -10089.7042433256 LBFGS step = 0.000034739 Function value and RMS = -10089.7042433256 0.0000136194 after 7854 LBFGS steps Proposed step size: 0.0000034900 New energy: -10089.7042433927 LBFGS step = 0.000003490 Function value and RMS = -10089.7042433927 0.0000108839 after 7855 LBFGS steps Proposed step size: 0.0000334604 New energy: -10089.7042433619 LBFGS step = 0.000033460 Function value and RMS = -10089.7042433619 0.0000138358 after 7856 LBFGS steps Proposed step size: 0.0000681181 New energy: -10089.7042434141 LBFGS step = 0.000068118 Function value and RMS = -10089.7042434141 0.0000354208 after 7857 LBFGS steps Proposed step size: 0.0000325951 New energy: -10089.7042433741 LBFGS step = 0.000032595 Function value and RMS = -10089.7042433741 0.0000163424 after 7858 LBFGS steps Proposed step size: 0.0000461121 New energy: -10089.7042433396 LBFGS step = 0.000046112 Function value and RMS = -10089.7042433396 0.0000116513 after 7859 LBFGS steps Proposed step size: 0.0000419117 New energy: -10089.7042433647 LBFGS step = 0.000041912 Function value and RMS = -10089.7042433647 0.0000138207 after 7860 LBFGS steps Proposed step size: 0.0000769098 New energy: -10089.7042433675 LBFGS step = 0.000076910 Function value and RMS = -10089.7042433675 0.0000236263 after 7861 LBFGS steps Proposed step size: 0.0001038157 New energy: -10089.7042433592 LBFGS step = 0.000103816 Function value and RMS = -10089.7042433592 0.0000229733 after 7862 LBFGS steps Proposed step size: 0.0000100006 New energy: -10089.7042434309 LBFGS step = 0.000010001 Function value and RMS = -10089.7042434309 0.0000119331 after 7863 LBFGS steps Proposed step size: 0.0000023785 New energy: -10089.7042433945 LBFGS step = 0.000002379 Function value and RMS = -10089.7042433945 0.0000140593 after 7864 LBFGS steps Proposed step size: 0.0000315102 New energy: -10089.7042433461 LBFGS step = 0.000031510 Function value and RMS = -10089.7042433461 0.0000176436 after 7865 LBFGS steps Proposed step size: 0.0001079166 New energy: -10089.7042433685 LBFGS step = 0.000107917 Function value and RMS = -10089.7042433685 0.0000391486 after 7866 LBFGS steps Proposed step size: 0.0000386432 New energy: -10089.7042433666 LBFGS step = 0.000038643 Function value and RMS = -10089.7042433666 0.0000139106 after 7867 LBFGS steps Proposed step size: 0.0000259005 New energy: -10089.7042434290 LBFGS step = 0.000025901 Function value and RMS = -10089.7042434290 0.0000121889 after 7868 LBFGS steps Proposed step size: 0.0000490680 New energy: -10089.7042433545 LBFGS step = 0.000049068 Function value and RMS = -10089.7042433545 0.0000151876 after 7869 LBFGS steps Proposed step size: 0.0000706307 New energy: -10089.7042434113 LBFGS step = 0.000070631 Function value and RMS = -10089.7042434113 0.0000237875 after 7870 LBFGS steps Proposed step size: 0.0000794368 New energy: -10089.7042433750 LBFGS step = 0.000079437 Function value and RMS = -10089.7042433750 0.0000188813 after 7871 LBFGS steps Proposed step size: 0.0000138204 New energy: -10089.7042433349 LBFGS step = 0.000013820 Function value and RMS = -10089.7042433349 0.0000127999 after 7872 LBFGS steps Proposed step size: 0.0000112859 New energy: -10089.7042434122 LBFGS step = 0.000011286 Function value and RMS = -10089.7042434122 0.0000157629 after 7873 LBFGS steps Proposed step size: 0.0000269580 New energy: -10089.7042434271 LBFGS step = 0.000026958 Function value and RMS = -10089.7042434271 0.0000178099 after 7874 LBFGS steps Proposed step size: 0.0000625885 New energy: -10089.7042434216 LBFGS step = 0.000062589 Function value and RMS = -10089.7042434216 0.0000155269 after 7875 LBFGS steps Proposed step size: 0.0000970541 New energy: -10089.7042433806 LBFGS step = 0.000097054 Function value and RMS = -10089.7042433806 0.0000302173 after 7876 LBFGS steps Proposed step size: 0.0000162710 New energy: -10089.7042433908 LBFGS step = 0.000016271 Function value and RMS = -10089.7042433908 0.0000141438 after 7877 LBFGS steps Proposed step size: 0.0000158228 New energy: -10089.7042433666 LBFGS step = 0.000015823 Function value and RMS = -10089.7042433666 0.0000136535 after 7878 LBFGS steps Proposed step size: 0.0000393529 New energy: -10089.7042434383 LBFGS step = 0.000039353 Function value and RMS = -10089.7042434383 0.0000171214 after 7879 LBFGS steps Proposed step size: 0.0000607218 New energy: -10089.7042433964 LBFGS step = 0.000060722 Function value and RMS = -10089.7042433964 0.0000209358 after 7880 LBFGS steps Proposed step size: 0.0001143160 New energy: -10089.7042433703 LBFGS step = 0.000114316 Function value and RMS = -10089.7042433703 0.0000249215 after 7881 LBFGS steps Proposed step size: 0.0000055427 New energy: -10089.7042433610 LBFGS step = 0.000005543 Function value and RMS = -10089.7042433610 0.0000123500 after 7882 LBFGS steps Proposed step size: 0.0000092732 New energy: -10089.7042434029 LBFGS step = 0.000009273 Function value and RMS = -10089.7042434029 0.0000144730 after 7883 LBFGS steps Proposed step size: 0.0000342291 New energy: -10089.7042434458 LBFGS step = 0.000034229 Function value and RMS = -10089.7042434458 0.0000169292 after 7884 LBFGS steps Proposed step size: 0.0000890899 New energy: -10089.7042434886 LBFGS step = 0.000089090 Function value and RMS = -10089.7042434886 0.0000400818 after 7885 LBFGS steps Proposed step size: 0.0000230242 New energy: -10089.7042433992 LBFGS step = 0.000023024 Function value and RMS = -10089.7042433992 0.0000132019 after 7886 LBFGS steps Proposed step size: 0.0000206960 New energy: -10089.7042434234 LBFGS step = 0.000020696 Function value and RMS = -10089.7042434234 0.0000111537 after 7887 LBFGS steps Proposed step size: 0.0000388214 New energy: -10089.7042434420 LBFGS step = 0.000038821 Function value and RMS = -10089.7042434420 0.0000146400 after 7888 LBFGS steps Proposed step size: 0.0000583791 New energy: -10089.7042433703 LBFGS step = 0.000058379 Function value and RMS = -10089.7042433703 0.0000211037 after 7889 LBFGS steps Proposed step size: 0.0000855547 New energy: -10089.7042433852 LBFGS step = 0.000085555 Function value and RMS = -10089.7042433852 0.0000181342 after 7890 LBFGS steps Proposed step size: 0.0000160822 New energy: -10089.7042434178 LBFGS step = 0.000016082 Function value and RMS = -10089.7042434178 0.0000127219 after 7891 LBFGS steps Proposed step size: 0.0000151935 New energy: -10089.7042434495 LBFGS step = 0.000015194 Function value and RMS = -10089.7042434495 0.0000153488 after 7892 LBFGS steps Proposed step size: 0.0000284602 New energy: -10089.7042434355 LBFGS step = 0.000028460 Function value and RMS = -10089.7042434355 0.0000183279 after 7893 LBFGS steps Proposed step size: 0.0000678470 New energy: -10089.7042434132 LBFGS step = 0.000067847 Function value and RMS = -10089.7042434132 0.0000167574 after 7894 LBFGS steps Proposed step size: 0.0000699393 New energy: -10089.7042433666 LBFGS step = 0.000069939 Function value and RMS = -10089.7042433666 0.0000191336 after 7895 LBFGS steps Proposed step size: 0.0000243452 New energy: -10089.7042434551 LBFGS step = 0.000024345 Function value and RMS = -10089.7042434551 0.0000139779 after 7896 LBFGS steps Proposed step size: 0.0000348486 New energy: -10089.7042433787 LBFGS step = 0.000034849 Function value and RMS = -10089.7042433787 0.0000143113 after 7897 LBFGS steps Proposed step size: 0.0000476190 New energy: -10089.7042434290 LBFGS step = 0.000047619 Function value and RMS = -10089.7042434290 0.0000237056 after 7898 LBFGS steps Proposed step size: 0.0000268206 New energy: -10089.7042434607 LBFGS step = 0.000026821 Function value and RMS = -10089.7042434607 0.0000137678 after 7899 LBFGS steps Proposed step size: 0.0000295029 New energy: -10089.7042434756 LBFGS step = 0.000029503 Function value and RMS = -10089.7042434756 0.0000123328 after 7900 LBFGS steps Proposed step size: 0.0000316352 New energy: -10089.7042433592 LBFGS step = 0.000031635 Function value and RMS = -10089.7042433592 0.0000152564 after 7901 LBFGS steps Proposed step size: 0.0000673831 New energy: -10089.7042434271 LBFGS step = 0.000067383 Function value and RMS = -10089.7042434271 0.0000215911 after 7902 LBFGS steps Proposed step size: 0.0000358543 New energy: -10089.7042433769 LBFGS step = 0.000035854 Function value and RMS = -10089.7042433769 0.0000140253 after 7903 LBFGS steps Proposed step size: 0.0000216747 New energy: -10089.7042434178 LBFGS step = 0.000021675 Function value and RMS = -10089.7042434178 0.0000122655 after 7904 LBFGS steps Proposed step size: 0.0000259939 New energy: -10089.7042434635 LBFGS step = 0.000025994 Function value and RMS = -10089.7042434635 0.0000151507 after 7905 LBFGS steps Proposed step size: 0.0000409241 New energy: -10089.7042434299 LBFGS step = 0.000040924 Function value and RMS = -10089.7042434299 0.0000181595 after 7906 LBFGS steps Proposed step size: 0.0000347275 New energy: -10089.7042433778 LBFGS step = 0.000034727 Function value and RMS = -10089.7042433778 0.0000138961 after 7907 LBFGS steps Proposed step size: 0.0000389434 New energy: -10089.7042434514 LBFGS step = 0.000038943 Function value and RMS = -10089.7042434514 0.0000134166 after 7908 LBFGS steps Proposed step size: 0.0000248335 New energy: -10089.7042434094 LBFGS step = 0.000024833 Function value and RMS = -10089.7042434094 0.0000141096 after 7909 LBFGS steps Proposed step size: 0.0000326960 New energy: -10089.7042433647 LBFGS step = 0.000032696 Function value and RMS = -10089.7042433647 0.0000135764 after 7910 LBFGS steps Proposed step size: 0.0000590648 New energy: -10089.7042433983 LBFGS step = 0.000059065 Function value and RMS = -10089.7042433983 0.0000228978 after 7911 LBFGS steps Proposed step size: 0.0000316409 New energy: -10089.7042433908 LBFGS step = 0.000031641 Function value and RMS = -10089.7042433908 0.0000144628 after 7912 LBFGS steps Proposed step size: 0.0000143348 New energy: -10089.7042434048 LBFGS step = 0.000014335 Function value and RMS = -10089.7042434048 0.0000125209 after 7913 LBFGS steps Proposed step size: 0.0000362372 New energy: -10089.7042434560 LBFGS step = 0.000036237 Function value and RMS = -10089.7042434560 0.0000145890 after 7914 LBFGS steps Proposed step size: 0.0000638491 New energy: -10089.7042433880 LBFGS step = 0.000063849 Function value and RMS = -10089.7042433880 0.0000305011 after 7915 LBFGS steps Proposed step size: 0.0000071766 New energy: -10089.7042433852 LBFGS step = 0.000007177 Function value and RMS = -10089.7042433852 0.0000136583 after 7916 LBFGS steps Proposed step size: 0.0000215011 New energy: -10089.7042434197 LBFGS step = 0.000021501 Function value and RMS = -10089.7042434197 0.0000108421 after 7917 LBFGS steps Proposed step size: 0.0000318348 New energy: -10089.7042433955 LBFGS step = 0.000031835 Function value and RMS = -10089.7042433955 0.0000136504 after 7918 LBFGS steps Proposed step size: 0.0000593255 New energy: -10089.7042434439 LBFGS step = 0.000059326 Function value and RMS = -10089.7042434439 0.0000175478 after 7919 LBFGS steps Proposed step size: 0.0001234912 New energy: -10089.7042434365 LBFGS step = 0.000123491 Function value and RMS = -10089.7042434365 0.0000461393 after 7920 LBFGS steps Proposed step size: 0.0000333194 New energy: -10089.7042433862 LBFGS step = 0.000033319 Function value and RMS = -10089.7042433862 0.0000108509 after 7921 LBFGS steps Proposed step size: 0.0000031177 New energy: -10089.7042434309 LBFGS step = 0.000003118 Function value and RMS = -10089.7042434309 0.0000095581 after 7922 LBFGS steps Proposed step size: 0.0000188829 New energy: -10089.7042433843 LBFGS step = 0.000018883 Function value and RMS = -10089.7042433843 0.0000127824 after 7923 LBFGS steps Proposed step size: 0.0000439493 New energy: -10089.7042434067 LBFGS step = 0.000043949 Function value and RMS = -10089.7042434067 0.0000203512 after 7924 LBFGS steps Proposed step size: 0.0000778902 New energy: -10089.7042434150 LBFGS step = 0.000077890 Function value and RMS = -10089.7042434150 0.0000162726 after 7925 LBFGS steps Proposed step size: 0.0000288744 New energy: -10089.7042434365 LBFGS step = 0.000028874 Function value and RMS = -10089.7042434365 0.0000108056 after 7926 LBFGS steps Proposed step size: 0.0000441581 New energy: -10089.7042434104 LBFGS step = 0.000044158 Function value and RMS = -10089.7042434104 0.0000148163 after 7927 LBFGS steps Proposed step size: 0.0000296134 New energy: -10089.7042433741 LBFGS step = 0.000029613 Function value and RMS = -10089.7042433741 0.0000172503 after 7928 LBFGS steps Proposed step size: 0.0000316115 New energy: -10089.7042433992 LBFGS step = 0.000031611 Function value and RMS = -10089.7042433992 0.0000143929 after 7929 LBFGS steps Proposed step size: 0.0000660588 New energy: -10089.7042434113 LBFGS step = 0.000066059 Function value and RMS = -10089.7042434113 0.0000377289 after 7930 LBFGS steps Proposed step size: 0.0000086533 New energy: -10089.7042433852 LBFGS step = 0.000008653 Function value and RMS = -10089.7042433852 0.0000123785 after 7931 LBFGS steps Proposed step size: 0.0000012053 New energy: -10089.7042434355 LBFGS step = 0.000001205 Function value and RMS = -10089.7042434355 0.0000104686 after 7932 LBFGS steps Proposed step size: 0.0000336638 New energy: -10089.7042433880 LBFGS step = 0.000033664 Function value and RMS = -10089.7042433880 0.0000125321 after 7933 LBFGS steps Proposed step size: 0.0000503211 New energy: -10089.7042433890 LBFGS step = 0.000050321 Function value and RMS = -10089.7042433890 0.0000261593 after 7934 LBFGS steps Proposed step size: 0.0000265210 New energy: -10089.7042434104 LBFGS step = 0.000026521 Function value and RMS = -10089.7042434104 0.0000130207 after 7935 LBFGS steps Proposed step size: 0.0000312194 New energy: -10089.7042434458 LBFGS step = 0.000031219 Function value and RMS = -10089.7042434458 0.0000095197 after 7936 LBFGS steps Proposed step size: 0.0000260836 New energy: -10089.7042434327 LBFGS step = 0.000026084 Function value and RMS = -10089.7042434327 0.0000117026 after 7937 LBFGS steps Proposed step size: 0.0000406871 New energy: -10089.7042434365 LBFGS step = 0.000040687 Function value and RMS = -10089.7042434365 0.0000228834 after 7938 LBFGS steps Proposed step size: 0.0000252924 New energy: -10089.7042434597 LBFGS step = 0.000025292 Function value and RMS = -10089.7042434597 0.0000119727 after 7939 LBFGS steps Proposed step size: 0.0000111560 New energy: -10089.7042435193 LBFGS step = 0.000011156 Function value and RMS = -10089.7042435193 0.0000100672 after 7940 LBFGS steps Proposed step size: 0.0000244261 New energy: -10089.7042435072 LBFGS step = 0.000024426 Function value and RMS = -10089.7042435072 0.0000145289 after 7941 LBFGS steps Proposed step size: 0.0000428248 New energy: -10089.7042434495 LBFGS step = 0.000042825 Function value and RMS = -10089.7042434495 0.0000243787 after 7942 LBFGS steps Proposed step size: 0.0000125432 New energy: -10089.7042433871 LBFGS step = 0.000012543 Function value and RMS = -10089.7042433871 0.0000123048 after 7943 LBFGS steps Proposed step size: 0.0000303431 New energy: -10089.7042433862 LBFGS step = 0.000030343 Function value and RMS = -10089.7042433862 0.0000104229 after 7944 LBFGS steps Proposed step size: 0.0000267133 New energy: -10089.7042434141 LBFGS step = 0.000026713 Function value and RMS = -10089.7042434141 0.0000119567 after 7945 LBFGS steps Proposed step size: 0.0000534161 New energy: -10089.7042434458 LBFGS step = 0.000053416 Function value and RMS = -10089.7042434458 0.0000148391 after 7946 LBFGS steps Proposed step size: 0.0001078126 New energy: -10089.7042434197 LBFGS step = 0.000107813 Function value and RMS = -10089.7042434197 0.0000491989 after 7947 LBFGS steps Proposed step size: 0.0000368420 New energy: -10089.7042434663 LBFGS step = 0.000036842 Function value and RMS = -10089.7042434663 0.0000097341 after 7948 LBFGS steps Proposed step size: 0.0000018917 New energy: -10089.7042433862 LBFGS step = 0.000001892 Function value and RMS = -10089.7042433862 0.0000084367 after 7949 LBFGS steps Proposed step size: 0.0000213630 New energy: -10089.7042434840 LBFGS step = 0.000021363 Function value and RMS = -10089.7042434840 0.0000115007 after 7950 LBFGS steps Proposed step size: 0.0000452950 New energy: -10089.7042434234 LBFGS step = 0.000045295 Function value and RMS = -10089.7042434234 0.0000245812 after 7951 LBFGS steps Proposed step size: 0.0000387336 New energy: -10089.7042433750 LBFGS step = 0.000038734 Function value and RMS = -10089.7042433750 0.0000125464 after 7952 LBFGS steps Proposed step size: 0.0000426892 New energy: -10089.7042433880 LBFGS step = 0.000042689 Function value and RMS = -10089.7042433880 0.0000096162 after 7953 LBFGS steps Proposed step size: 0.0000387462 New energy: -10089.7042434551 LBFGS step = 0.000038746 Function value and RMS = -10089.7042434551 0.0000124714 after 7954 LBFGS steps Proposed step size: 0.0000598439 New energy: -10089.7042434216 LBFGS step = 0.000059844 Function value and RMS = -10089.7042434216 0.0000236817 after 7955 LBFGS steps Proposed step size: 0.0000145139 New energy: -10089.7042434011 LBFGS step = 0.000014514 Function value and RMS = -10089.7042434011 0.0000121673 after 7956 LBFGS steps Proposed step size: 0.0000060612 New energy: -10089.7042433945 LBFGS step = 0.000006061 Function value and RMS = -10089.7042433945 0.0000103868 after 7957 LBFGS steps Proposed step size: 0.0000158472 New energy: -10089.7042434122 LBFGS step = 0.000015847 Function value and RMS = -10089.7042434122 0.0000121478 after 7958 LBFGS steps Proposed step size: 0.0000510175 New energy: -10089.7042434970 LBFGS step = 0.000051018 Function value and RMS = -10089.7042434970 0.0000267503 after 7959 LBFGS steps Proposed step size: 0.0000239109 New energy: -10089.7042434309 LBFGS step = 0.000023911 Function value and RMS = -10089.7042434309 0.0000116753 after 7960 LBFGS steps Proposed step size: 0.0000260458 New energy: -10089.7042434076 LBFGS step = 0.000026046 Function value and RMS = -10089.7042434076 0.0000096971 after 7961 LBFGS steps Proposed step size: 0.0000351556 New energy: -10089.7042434961 LBFGS step = 0.000035156 Function value and RMS = -10089.7042434961 0.0000116504 after 7962 LBFGS steps Proposed step size: 0.0000496414 New energy: -10089.7042435138 LBFGS step = 0.000049641 Function value and RMS = -10089.7042435138 0.0000164977 after 7963 LBFGS steps Proposed step size: 0.0000819542 New energy: -10089.7042434299 LBFGS step = 0.000081954 Function value and RMS = -10089.7042434299 0.0000206876 after 7964 LBFGS steps Proposed step size: 0.0000052223 New energy: -10089.7042434542 LBFGS step = 0.000005222 Function value and RMS = -10089.7042434542 0.0000100165 after 7965 LBFGS steps Proposed step size: 0.0000061924 New energy: -10089.7042434616 LBFGS step = 0.000006192 Function value and RMS = -10089.7042434616 0.0000110524 after 7966 LBFGS steps Proposed step size: 0.0000156646 New energy: -10089.7042434830 LBFGS step = 0.000015665 Function value and RMS = -10089.7042434830 0.0000136512 after 7967 LBFGS steps Proposed step size: 0.0000621388 New energy: -10089.7042434383 LBFGS step = 0.000062139 Function value and RMS = -10089.7042434383 0.0000296644 after 7968 LBFGS steps Proposed step size: 0.0000304477 New energy: -10089.7042434160 LBFGS step = 0.000030448 Function value and RMS = -10089.7042434160 0.0000117162 after 7969 LBFGS steps Proposed step size: 0.0000287554 New energy: -10089.7042434085 LBFGS step = 0.000028755 Function value and RMS = -10089.7042434085 0.0000102374 after 7970 LBFGS steps Proposed step size: 0.0000412815 New energy: -10089.7042434877 LBFGS step = 0.000041282 Function value and RMS = -10089.7042434877 0.0000129348 after 7971 LBFGS steps Proposed step size: 0.0000552193 New energy: -10089.7042434309 LBFGS step = 0.000055219 Function value and RMS = -10089.7042434309 0.0000234898 after 7972 LBFGS steps Proposed step size: 0.0000408817 New energy: -10089.7042434691 LBFGS step = 0.000040882 Function value and RMS = -10089.7042434691 0.0000128283 after 7973 LBFGS steps Proposed step size: 0.0000081946 New energy: -10089.7042434383 LBFGS step = 0.000008195 Function value and RMS = -10089.7042434383 0.0000095139 after 7974 LBFGS steps Proposed step size: 0.0000099510 New energy: -10089.7042434542 LBFGS step = 0.000009951 Function value and RMS = -10089.7042434542 0.0000135531 after 7975 LBFGS steps Proposed step size: 0.0000257204 New energy: -10089.7042434588 LBFGS step = 0.000025720 Function value and RMS = -10089.7042434588 0.0000186335 after 7976 LBFGS steps Proposed step size: 0.0000245032 New energy: -10089.7042434774 LBFGS step = 0.000024503 Function value and RMS = -10089.7042434774 0.0000128957 after 7977 LBFGS steps Proposed step size: 0.0000559609 New energy: -10089.7042434532 LBFGS step = 0.000055961 Function value and RMS = -10089.7042434532 0.0000114123 after 7978 LBFGS steps Proposed step size: 0.0000344210 New energy: -10089.7042434607 LBFGS step = 0.000034421 Function value and RMS = -10089.7042434607 0.0000148704 after 7979 LBFGS steps Proposed step size: 0.0000276737 New energy: -10089.7042435305 LBFGS step = 0.000027674 Function value and RMS = -10089.7042435305 0.0000127024 after 7980 LBFGS steps Proposed step size: 0.0000537137 New energy: -10089.7042433936 LBFGS step = 0.000053714 Function value and RMS = -10089.7042433936 0.0000220412 after 7981 LBFGS steps Proposed step size: 0.0000171355 New energy: -10089.7042433778 LBFGS step = 0.000017135 Function value and RMS = -10089.7042433778 0.0000138203 after 7982 LBFGS steps Proposed step size: 0.0000079488 New energy: -10089.7042434057 LBFGS step = 0.000007949 Function value and RMS = -10089.7042434057 0.0000107163 after 7983 LBFGS steps Proposed step size: 0.0000071574 New energy: -10089.7042434709 LBFGS step = 0.000007157 Function value and RMS = -10089.7042434709 0.0000119905 after 7984 LBFGS steps Proposed step size: 0.0000494044 New energy: -10089.7042434700 LBFGS step = 0.000049404 Function value and RMS = -10089.7042434700 0.0000255746 after 7985 LBFGS steps Proposed step size: 0.0000177825 New energy: -10089.7042434234 LBFGS step = 0.000017783 Function value and RMS = -10089.7042434234 0.0000127941 after 7986 LBFGS steps Proposed step size: 0.0000442276 New energy: -10089.7042434700 LBFGS step = 0.000044228 Function value and RMS = -10089.7042434700 0.0000101999 after 7987 LBFGS steps Proposed step size: 0.0000365871 New energy: -10089.7042435128 LBFGS step = 0.000036587 Function value and RMS = -10089.7042435128 0.0000125507 after 7988 LBFGS steps Proposed step size: 0.0000557871 New energy: -10089.7042434262 LBFGS step = 0.000055787 Function value and RMS = -10089.7042434262 0.0000150578 after 7989 LBFGS steps Proposed step size: 0.0001103310 New energy: -10089.7042434830 LBFGS step = 0.000110331 Function value and RMS = -10089.7042434830 0.0000686819 after 7990 LBFGS steps Proposed step size: 0.0000479168 New energy: -10089.7042434542 LBFGS step = 0.000047917 Function value and RMS = -10089.7042434542 0.0000122430 after 7991 LBFGS steps Proposed step size: 0.0000064400 New energy: -10089.7042434337 LBFGS step = 0.000006440 Function value and RMS = -10089.7042434337 0.0000089995 after 7992 LBFGS steps Proposed step size: 0.0000146826 New energy: -10089.7042434737 LBFGS step = 0.000014683 Function value and RMS = -10089.7042434737 0.0000120270 after 7993 LBFGS steps Proposed step size: 0.0000401484 New energy: -10089.7042434746 LBFGS step = 0.000040148 Function value and RMS = -10089.7042434746 0.0000168167 after 7994 LBFGS steps Proposed step size: 0.0000789287 New energy: -10089.7042434532 LBFGS step = 0.000078929 Function value and RMS = -10089.7042434532 0.0000134395 after 7995 LBFGS steps Proposed step size: 0.0000475975 New energy: -10089.7042434700 LBFGS step = 0.000047597 Function value and RMS = -10089.7042434700 0.0000141211 after 7996 LBFGS steps Proposed step size: 0.0000584059 New energy: -10089.7042434039 LBFGS step = 0.000058406 Function value and RMS = -10089.7042434039 0.0000133674 after 7997 LBFGS steps Proposed step size: 0.0000236893 New energy: -10089.7042434160 LBFGS step = 0.000023689 Function value and RMS = -10089.7042434160 0.0000142842 after 7998 LBFGS steps Proposed step size: 0.0000404466 New energy: -10089.7042434691 LBFGS step = 0.000040447 Function value and RMS = -10089.7042434691 0.0000196236 after 7999 LBFGS steps Proposed step size: 0.0000191873 New energy: -10089.7042434765 LBFGS step = 0.000019187 Function value and RMS = -10089.7042434765 0.0000136849 after 8000 LBFGS steps Proposed step size: 0.0000077096 New energy: -10089.7042434383 LBFGS step = 0.000007710 Function value and RMS = -10089.7042434383 0.0000122520 after 8001 LBFGS steps Proposed step size: 0.0000505677 New energy: -10089.7042434979 LBFGS step = 0.000050568 Function value and RMS = -10089.7042434979 0.0000165770 after 8002 LBFGS steps Proposed step size: 0.0000654401 New energy: -10089.7042434681 LBFGS step = 0.000065440 Function value and RMS = -10089.7042434681 0.0000232433 after 8003 LBFGS steps Proposed step size: 0.0000177301 New energy: -10089.7042434225 LBFGS step = 0.000017730 Function value and RMS = -10089.7042434225 0.0000117552 after 8004 LBFGS steps Proposed step size: 0.0000324964 New energy: -10089.7042434774 LBFGS step = 0.000032496 Function value and RMS = -10089.7042434774 0.0000104214 after 8005 LBFGS steps Proposed step size: 0.0000277953 New energy: -10089.7042435128 LBFGS step = 0.000027795 Function value and RMS = -10089.7042435128 0.0000122600 after 8006 LBFGS steps Proposed step size: 0.0000712378 New energy: -10089.7042434318 LBFGS step = 0.000071238 Function value and RMS = -10089.7042434318 0.0000321413 after 8007 LBFGS steps Proposed step size: 0.0000247443 New energy: -10089.7042434933 LBFGS step = 0.000024744 Function value and RMS = -10089.7042434933 0.0000121684 after 8008 LBFGS steps Proposed step size: 0.0000035382 New energy: -10089.7042434951 LBFGS step = 0.000003538 Function value and RMS = -10089.7042434951 0.0000099254 after 8009 LBFGS steps Proposed step size: 0.0000225145 New energy: -10089.7042434672 LBFGS step = 0.000022515 Function value and RMS = -10089.7042434672 0.0000127678 after 8010 LBFGS steps Proposed step size: 0.0000530868 New energy: -10089.7042434607 LBFGS step = 0.000053087 Function value and RMS = -10089.7042434607 0.0000241005 after 8011 LBFGS steps Proposed step size: 0.0000401120 New energy: -10089.7042435165 LBFGS step = 0.000040112 Function value and RMS = -10089.7042435165 0.0000135750 after 8012 LBFGS steps Proposed step size: 0.0000484507 New energy: -10089.7042434569 LBFGS step = 0.000048451 Function value and RMS = -10089.7042434569 0.0000103077 after 8013 LBFGS steps Proposed step size: 0.0000441030 New energy: -10089.7042434663 LBFGS step = 0.000044103 Function value and RMS = -10089.7042434663 0.0000141392 after 8014 LBFGS steps Proposed step size: 0.0000637164 New energy: -10089.7042434625 LBFGS step = 0.000063716 Function value and RMS = -10089.7042434625 0.0000198356 after 8015 LBFGS steps Proposed step size: 0.0000177499 New energy: -10089.7042434933 LBFGS step = 0.000017750 Function value and RMS = -10089.7042434933 0.0000119307 after 8016 LBFGS steps Proposed step size: 0.0000172530 New energy: -10089.7042435054 LBFGS step = 0.000017253 Function value and RMS = -10089.7042435054 0.0000113173 after 8017 LBFGS steps Proposed step size: 0.0000212511 New energy: -10089.7042434607 LBFGS step = 0.000021251 Function value and RMS = -10089.7042434607 0.0000138951 after 8018 LBFGS steps Proposed step size: 0.0000603423 New energy: -10089.7042434635 LBFGS step = 0.000060342 Function value and RMS = -10089.7042434635 0.0000179400 after 8019 LBFGS steps Proposed step size: 0.0000305398 New energy: -10089.7042434821 LBFGS step = 0.000030540 Function value and RMS = -10089.7042434821 0.0000132433 after 8020 LBFGS steps Proposed step size: 0.0000289341 New energy: -10089.7042435091 LBFGS step = 0.000028934 Function value and RMS = -10089.7042435091 0.0000119144 after 8021 LBFGS steps Proposed step size: 0.0000318261 New energy: -10089.7042434355 LBFGS step = 0.000031826 Function value and RMS = -10089.7042434355 0.0000140510 after 8022 LBFGS steps Proposed step size: 0.0000433862 New energy: -10089.7042435389 LBFGS step = 0.000043386 Function value and RMS = -10089.7042435389 0.0000183658 after 8023 LBFGS steps Proposed step size: 0.0000225075 New energy: -10089.7042434607 LBFGS step = 0.000022508 Function value and RMS = -10089.7042434607 0.0000120507 after 8024 LBFGS steps Proposed step size: 0.0000189897 New energy: -10089.7042434411 LBFGS step = 0.000018990 Function value and RMS = -10089.7042434411 0.0000110818 after 8025 LBFGS steps Proposed step size: 0.0000273646 New energy: -10089.7042434588 LBFGS step = 0.000027365 Function value and RMS = -10089.7042434588 0.0000146765 after 8026 LBFGS steps Proposed step size: 0.0000521538 New energy: -10089.7042435119 LBFGS step = 0.000052154 Function value and RMS = -10089.7042435119 0.0000155393 after 8027 LBFGS steps Proposed step size: 0.0000297067 New energy: -10089.7042434579 LBFGS step = 0.000029707 Function value and RMS = -10089.7042434579 0.0000111013 after 8028 LBFGS steps Proposed step size: 0.0000360858 New energy: -10089.7042433862 LBFGS step = 0.000036086 Function value and RMS = -10089.7042433862 0.0000119353 after 8029 LBFGS steps Proposed step size: 0.0000311672 New energy: -10089.7042434607 LBFGS step = 0.000031167 Function value and RMS = -10089.7042434607 0.0000145962 after 8030 LBFGS steps Proposed step size: 0.0000342976 New energy: -10089.7042434625 LBFGS step = 0.000034298 Function value and RMS = -10089.7042434625 0.0000117514 after 8031 LBFGS steps Proposed step size: 0.0000451693 New energy: -10089.7042435128 LBFGS step = 0.000045169 Function value and RMS = -10089.7042435128 0.0000179061 after 8032 LBFGS steps Proposed step size: 0.0000109737 New energy: -10089.7042434914 LBFGS step = 0.000010974 Function value and RMS = -10089.7042434914 0.0000108755 after 8033 LBFGS steps Proposed step size: 0.0000104845 New energy: -10089.7042434821 LBFGS step = 0.000010484 Function value and RMS = -10089.7042434821 0.0000111174 after 8034 LBFGS steps Proposed step size: 0.0000323626 New energy: -10089.7042435156 LBFGS step = 0.000032363 Function value and RMS = -10089.7042435156 0.0000128735 after 8035 LBFGS steps Proposed step size: 0.0000632890 New energy: -10089.7042434756 LBFGS step = 0.000063289 Function value and RMS = -10089.7042434756 0.0000317113 after 8036 LBFGS steps Proposed step size: 0.0000036454 New energy: -10089.7042434895 LBFGS step = 0.000003645 Function value and RMS = -10089.7042434895 0.0000113192 after 8037 LBFGS steps Proposed step size: 0.0000114495 New energy: -10089.7042435259 LBFGS step = 0.000011450 Function value and RMS = -10089.7042435259 0.0000088983 after 8038 LBFGS steps Proposed step size: 0.0000288035 New energy: -10089.7042435389 LBFGS step = 0.000028804 Function value and RMS = -10089.7042435389 0.0000119241 after 8039 LBFGS steps Proposed step size: 0.0000376431 New energy: -10089.7042434616 LBFGS step = 0.000037643 Function value and RMS = -10089.7042434616 0.0000135378 after 8040 LBFGS steps Proposed step size: 0.0000929092 New energy: -10089.7042435203 LBFGS step = 0.000092909 Function value and RMS = -10089.7042435203 0.0000390527 after 8041 LBFGS steps Proposed step size: 0.0000182979 New energy: -10089.7042434672 LBFGS step = 0.000018298 Function value and RMS = -10089.7042434672 0.0000096005 after 8042 LBFGS steps Proposed step size: 0.0000019503 New energy: -10089.7042435110 LBFGS step = 0.000001950 Function value and RMS = -10089.7042435110 0.0000084557 after 8043 LBFGS steps Proposed step size: 0.0000190800 New energy: -10089.7042434923 LBFGS step = 0.000019080 Function value and RMS = -10089.7042434923 0.0000115126 after 8044 LBFGS steps Proposed step size: 0.0000346656 New energy: -10089.7042435016 LBFGS step = 0.000034666 Function value and RMS = -10089.7042435016 0.0000203157 after 8045 LBFGS steps Proposed step size: 0.0000441066 New energy: -10089.7042435054 LBFGS step = 0.000044107 Function value and RMS = -10089.7042435054 0.0000110167 after 8046 LBFGS steps Proposed step size: 0.0000330385 New energy: -10089.7042434672 LBFGS step = 0.000033039 Function value and RMS = -10089.7042434672 0.0000086745 after 8047 LBFGS steps Proposed step size: 0.0000375040 New energy: -10089.7042434327 LBFGS step = 0.000037504 Function value and RMS = -10089.7042434327 0.0000140099 after 8048 LBFGS steps Proposed step size: 0.0000296200 New energy: -10089.7042435231 LBFGS step = 0.000029620 Function value and RMS = -10089.7042435231 0.0000139826 after 8049 LBFGS steps Proposed step size: 0.0000133367 New energy: -10089.7042435119 LBFGS step = 0.000013337 Function value and RMS = -10089.7042435119 0.0000104860 after 8050 LBFGS steps Proposed step size: 0.0000272112 New energy: -10089.7042434681 LBFGS step = 0.000027211 Function value and RMS = -10089.7042434681 0.0000159834 after 8051 LBFGS steps Proposed step size: 0.0000221408 New energy: -10089.7042434039 LBFGS step = 0.000022141 Function value and RMS = -10089.7042434039 0.0000137806 after 8052 LBFGS steps Proposed step size: 0.0000106804 New energy: -10089.7042434765 LBFGS step = 0.000010680 Function value and RMS = -10089.7042434765 0.0000107554 after 8053 LBFGS steps Proposed step size: 0.0000616676 New energy: -10089.7042434625 LBFGS step = 0.000061668 Function value and RMS = -10089.7042434625 0.0000129563 after 8054 LBFGS steps Proposed step size: 0.0000295479 New energy: -10089.7042435175 LBFGS step = 0.000029548 Function value and RMS = -10089.7042435175 0.0000167792 after 8055 LBFGS steps Proposed step size: 0.0000109099 New energy: -10089.7042434774 LBFGS step = 0.000010910 Function value and RMS = -10089.7042434774 0.0000123607 after 8056 LBFGS steps Proposed step size: 0.0000400334 New energy: -10089.7042434905 LBFGS step = 0.000040033 Function value and RMS = -10089.7042434905 0.0000105508 after 8057 LBFGS steps Proposed step size: 0.0000213715 New energy: -10089.7042434532 LBFGS step = 0.000021371 Function value and RMS = -10089.7042434532 0.0000143966 after 8058 LBFGS steps Proposed step size: 0.0000204638 New energy: -10089.7042435063 LBFGS step = 0.000020464 Function value and RMS = -10089.7042435063 0.0000122979 after 8059 LBFGS steps Proposed step size: 0.0000679283 New energy: -10089.7042435370 LBFGS step = 0.000067928 Function value and RMS = -10089.7042435370 0.0000256958 after 8060 LBFGS steps Proposed step size: 0.0000134205 New energy: -10089.7042434486 LBFGS step = 0.000013421 Function value and RMS = -10089.7042434486 0.0000105028 after 8061 LBFGS steps Proposed step size: 0.0000019601 New energy: -10089.7042435333 LBFGS step = 0.000001960 Function value and RMS = -10089.7042435333 0.0000089644 after 8062 LBFGS steps Proposed step size: 0.0000217760 New energy: -10089.7042435370 LBFGS step = 0.000021776 Function value and RMS = -10089.7042435370 0.0000146726 after 8063 LBFGS steps Proposed step size: 0.0000521457 New energy: -10089.7042434989 LBFGS step = 0.000052146 Function value and RMS = -10089.7042434989 0.0000211063 after 8064 LBFGS steps Proposed step size: 0.0000093638 New energy: -10089.7042434653 LBFGS step = 0.000009364 Function value and RMS = -10089.7042434653 0.0000108907 after 8065 LBFGS steps Proposed step size: 0.0000306238 New energy: -10089.7042435063 LBFGS step = 0.000030624 Function value and RMS = -10089.7042435063 0.0000085240 after 8066 LBFGS steps Proposed step size: 0.0000279621 New energy: -10089.7042434998 LBFGS step = 0.000027962 Function value and RMS = -10089.7042434998 0.0000101690 after 8067 LBFGS steps Proposed step size: 0.0000669060 New energy: -10089.7042434439 LBFGS step = 0.000066906 Function value and RMS = -10089.7042434439 0.0000206536 after 8068 LBFGS steps Proposed step size: 0.0000595844 New energy: -10089.7042434197 LBFGS step = 0.000059584 Function value and RMS = -10089.7042434197 0.0000130985 after 8069 LBFGS steps Proposed step size: 0.0000014981 New energy: -10089.7042435259 LBFGS step = 0.000001498 Function value and RMS = -10089.7042435259 0.0000092115 after 8070 LBFGS steps Proposed step size: 0.0000119855 New energy: -10089.7042434867 LBFGS step = 0.000011986 Function value and RMS = -10089.7042434867 0.0000126700 after 8071 LBFGS steps Proposed step size: 0.0000384783 New energy: -10089.7042435128 LBFGS step = 0.000038478 Function value and RMS = -10089.7042435128 0.0000200128 after 8072 LBFGS steps Proposed step size: 0.0000232793 New energy: -10089.7042435389 LBFGS step = 0.000023279 Function value and RMS = -10089.7042435389 0.0000129681 after 8073 LBFGS steps Proposed step size: 0.0000586098 New energy: -10089.7042435529 LBFGS step = 0.000058610 Function value and RMS = -10089.7042435529 0.0000099379 after 8074 LBFGS steps Proposed step size: 0.0000270936 New energy: -10089.7042434793 LBFGS step = 0.000027094 Function value and RMS = -10089.7042434793 0.0000122846 after 8075 LBFGS steps Proposed step size: 0.0000496053 New energy: -10089.7042435249 LBFGS step = 0.000049605 Function value and RMS = -10089.7042435249 0.0000118873 after 8076 LBFGS steps Proposed step size: 0.0000623397 New energy: -10089.7042434560 LBFGS step = 0.000062340 Function value and RMS = -10089.7042434560 0.0000346487 after 8077 LBFGS steps Proposed step size: 0.0000050044 New energy: -10089.7042434569 LBFGS step = 0.000005004 Function value and RMS = -10089.7042434569 0.0000115796 after 8078 LBFGS steps Proposed step size: 0.0000048924 New energy: -10089.7042435529 LBFGS step = 0.000004892 Function value and RMS = -10089.7042435529 0.0000077661 after 8079 LBFGS steps Proposed step size: 0.0000129993 New energy: -10089.7042435231 LBFGS step = 0.000012999 Function value and RMS = -10089.7042435231 0.0000101582 after 8080 LBFGS steps Proposed step size: 0.0000318191 New energy: -10089.7042435482 LBFGS step = 0.000031819 Function value and RMS = -10089.7042435482 0.0000130974 after 8081 LBFGS steps Proposed step size: 0.0000869601 New energy: -10089.7042434933 LBFGS step = 0.000086960 Function value and RMS = -10089.7042434933 0.0000346627 after 8082 LBFGS steps Proposed step size: 0.0000025874 New energy: -10089.7042435231 LBFGS step = 0.000002587 Function value and RMS = -10089.7042435231 0.0000094499 after 8083 LBFGS steps Proposed step size: 0.0000086281 New energy: -10089.7042435082 LBFGS step = 0.000008628 Function value and RMS = -10089.7042435082 0.0000083434 after 8084 LBFGS steps Proposed step size: 0.0000276662 New energy: -10089.7042435706 LBFGS step = 0.000027666 Function value and RMS = -10089.7042435706 0.0000108705 after 8085 LBFGS steps Proposed step size: 0.0000467471 New energy: -10089.7042435259 LBFGS step = 0.000046747 Function value and RMS = -10089.7042435259 0.0000192480 after 8086 LBFGS steps Proposed step size: 0.0000506566 New energy: -10089.7042435575 LBFGS step = 0.000050657 Function value and RMS = -10089.7042435575 0.0000118431 after 8087 LBFGS steps Proposed step size: 0.0000164643 New energy: -10089.7042435054 LBFGS step = 0.000016464 Function value and RMS = -10089.7042435054 0.0000089103 after 8088 LBFGS steps Proposed step size: 0.0000323688 New energy: -10089.7042434625 LBFGS step = 0.000032369 Function value and RMS = -10089.7042434625 0.0000154804 after 8089 LBFGS steps Proposed step size: 0.0000297364 New energy: -10089.7042435575 LBFGS step = 0.000029736 Function value and RMS = -10089.7042435575 0.0000162486 after 8090 LBFGS steps Proposed step size: 0.0000173322 New energy: -10089.7042435044 LBFGS step = 0.000017332 Function value and RMS = -10089.7042435044 0.0000119107 after 8091 LBFGS steps Proposed step size: 0.0000580284 New energy: -10089.7042435100 LBFGS step = 0.000058028 Function value and RMS = -10089.7042435100 0.0000130598 after 8092 LBFGS steps Proposed step size: 0.0000311231 New energy: -10089.7042434821 LBFGS step = 0.000031123 Function value and RMS = -10089.7042434821 0.0000159349 after 8093 LBFGS steps Proposed step size: 0.0000134458 New energy: -10089.7042435175 LBFGS step = 0.000013446 Function value and RMS = -10089.7042435175 0.0000133345 after 8094 LBFGS steps Proposed step size: 0.0000679468 New energy: -10089.7042435324 LBFGS step = 0.000067947 Function value and RMS = -10089.7042435324 0.0000210219 after 8095 LBFGS steps Proposed step size: 0.0000267394 New energy: -10089.7042434933 LBFGS step = 0.000026739 Function value and RMS = -10089.7042434933 0.0000187994 after 8096 LBFGS steps Proposed step size: 0.0000060091 New energy: -10089.7042435557 LBFGS step = 0.000006009 Function value and RMS = -10089.7042435557 0.0000103961 after 8097 LBFGS steps Proposed step size: 0.0000115281 New energy: -10089.7042434802 LBFGS step = 0.000011528 Function value and RMS = -10089.7042434802 0.0000078133 after 8098 LBFGS steps Proposed step size: 0.0000325109 New energy: -10089.7042435752 LBFGS step = 0.000032511 Function value and RMS = -10089.7042435752 0.0000113933 after 8099 LBFGS steps Proposed step size: 0.0000472442 New energy: -10089.7042435296 LBFGS step = 0.000047244 Function value and RMS = -10089.7042435296 0.0000129728 after 8100 LBFGS steps Proposed step size: 0.0001284436 New energy: -10089.7042435026 LBFGS step = 0.000128444 Function value and RMS = -10089.7042435026 0.0000481284 after 8101 LBFGS steps Proposed step size: 0.0000399662 New energy: -10089.7042435901 LBFGS step = 0.000039966 Function value and RMS = -10089.7042435901 0.0000087288 after 8102 LBFGS steps Proposed step size: 0.0000031853 New energy: -10089.7042435454 LBFGS step = 0.000003185 Function value and RMS = -10089.7042435454 0.0000075175 after 8103 LBFGS steps Proposed step size: 0.0000152757 New energy: -10089.7042434802 LBFGS step = 0.000015276 Function value and RMS = -10089.7042434802 0.0000103041 after 8104 LBFGS steps Proposed step size: 0.0000322826 New energy: -10089.7042435398 LBFGS step = 0.000032283 Function value and RMS = -10089.7042435398 0.0000223767 after 8105 LBFGS steps Proposed step size: 0.0000324795 New energy: -10089.7042435203 LBFGS step = 0.000032480 Function value and RMS = -10089.7042435203 0.0000113822 after 8106 LBFGS steps Proposed step size: 0.0000347427 New energy: -10089.7042435557 LBFGS step = 0.000034743 Function value and RMS = -10089.7042435557 0.0000085230 after 8107 LBFGS steps Proposed step size: 0.0000314428 New energy: -10089.7042435361 LBFGS step = 0.000031443 Function value and RMS = -10089.7042435361 0.0000108220 after 8108 LBFGS steps Proposed step size: 0.0000531775 New energy: -10089.7042434886 LBFGS step = 0.000053177 Function value and RMS = -10089.7042434886 0.0000213454 after 8109 LBFGS steps Proposed step size: 0.0000180171 New energy: -10089.7042434560 LBFGS step = 0.000018017 Function value and RMS = -10089.7042434560 0.0000115984 after 8110 LBFGS steps Proposed step size: 0.0000113589 New energy: -10089.7042435221 LBFGS step = 0.000011359 Function value and RMS = -10089.7042435221 0.0000097195 after 8111 LBFGS steps Proposed step size: 0.0000183619 New energy: -10089.7042435026 LBFGS step = 0.000018362 Function value and RMS = -10089.7042435026 0.0000115367 after 8112 LBFGS steps Proposed step size: 0.0000440366 New energy: -10089.7042435110 LBFGS step = 0.000044037 Function value and RMS = -10089.7042435110 0.0000230556 after 8113 LBFGS steps Proposed step size: 0.0000252767 New energy: -10089.7042435100 LBFGS step = 0.000025277 Function value and RMS = -10089.7042435100 0.0000117668 after 8114 LBFGS steps Proposed step size: 0.0000296401 New energy: -10089.7042434840 LBFGS step = 0.000029640 Function value and RMS = -10089.7042434840 0.0000101720 after 8115 LBFGS steps Proposed step size: 0.0000334442 New energy: -10089.7042434998 LBFGS step = 0.000033444 Function value and RMS = -10089.7042434998 0.0000116665 after 8116 LBFGS steps Proposed step size: 0.0000563342 New energy: -10089.7042435370 LBFGS step = 0.000056334 Function value and RMS = -10089.7042435370 0.0000214310 after 8117 LBFGS steps Proposed step size: 0.0000390356 New energy: -10089.7042435296 LBFGS step = 0.000039036 Function value and RMS = -10089.7042435296 0.0000110511 after 8118 LBFGS steps Proposed step size: 0.0000099253 New energy: -10089.7042435193 LBFGS step = 0.000009925 Function value and RMS = -10089.7042435193 0.0000088403 after 8119 LBFGS steps Proposed step size: 0.0000189880 New energy: -10089.7042434905 LBFGS step = 0.000018988 Function value and RMS = -10089.7042434905 0.0000131077 after 8120 LBFGS steps Proposed step size: 0.0000303611 New energy: -10089.7042434579 LBFGS step = 0.000030361 Function value and RMS = -10089.7042434579 0.0000161751 after 8121 LBFGS steps Proposed step size: 0.0000188467 New energy: -10089.7042435259 LBFGS step = 0.000018847 Function value and RMS = -10089.7042435259 0.0000111861 after 8122 LBFGS steps Proposed step size: 0.0000533904 New energy: -10089.7042435464 LBFGS step = 0.000053390 Function value and RMS = -10089.7042435464 0.0000106652 after 8123 LBFGS steps Proposed step size: 0.0000292104 New energy: -10089.7042435063 LBFGS step = 0.000029210 Function value and RMS = -10089.7042435063 0.0000158274 after 8124 LBFGS steps Proposed step size: 0.0000164092 New energy: -10089.7042435948 LBFGS step = 0.000016409 Function value and RMS = -10089.7042435948 0.0000123555 after 8125 LBFGS steps Proposed step size: 0.0000511250 New energy: -10089.7042435231 LBFGS step = 0.000051125 Function value and RMS = -10089.7042435231 0.0000122166 after 8126 LBFGS steps Proposed step size: 0.0000297569 New energy: -10089.7042435175 LBFGS step = 0.000029757 Function value and RMS = -10089.7042435175 0.0000226370 after 8127 LBFGS steps Proposed step size: 0.0000022705 New energy: -10089.7042435519 LBFGS step = 0.000002270 Function value and RMS = -10089.7042435519 0.0000112177 after 8128 LBFGS steps Proposed step size: 0.0000095549 New energy: -10089.7042435165 LBFGS step = 0.000009555 Function value and RMS = -10089.7042435165 0.0000085430 after 8129 LBFGS steps Proposed step size: 0.0000269302 New energy: -10089.7042435491 LBFGS step = 0.000026930 Function value and RMS = -10089.7042435491 0.0000118889 after 8130 LBFGS steps Proposed step size: 0.0000413175 New energy: -10089.7042435464 LBFGS step = 0.000041318 Function value and RMS = -10089.7042435464 0.0000123516 after 8131 LBFGS steps Proposed step size: 0.0000669856 New energy: -10089.7042434495 LBFGS step = 0.000066986 Function value and RMS = -10089.7042434495 0.0000331964 after 8132 LBFGS steps Proposed step size: 0.0000530331 New energy: -10089.7042434951 LBFGS step = 0.000053033 Function value and RMS = -10089.7042434951 0.0000105733 after 8133 LBFGS steps Proposed step size: 0.0000029705 New energy: -10089.7042434728 LBFGS step = 0.000002970 Function value and RMS = -10089.7042434728 0.0000070438 after 8134 LBFGS steps Proposed step size: 0.0000042298 New energy: -10089.7042435147 LBFGS step = 0.000004230 Function value and RMS = -10089.7042435147 0.0000094873 after 8135 LBFGS steps Proposed step size: 0.0000218422 New energy: -10089.7042435762 LBFGS step = 0.000021842 Function value and RMS = -10089.7042435762 0.0000168138 after 8136 LBFGS steps Proposed step size: 0.0000144522 New energy: -10089.7042436022 LBFGS step = 0.000014452 Function value and RMS = -10089.7042436022 0.0000110501 after 8137 LBFGS steps Proposed step size: 0.0000383171 New energy: -10089.7042435845 LBFGS step = 0.000038317 Function value and RMS = -10089.7042435845 0.0000083960 after 8138 LBFGS steps Proposed step size: 0.0000234648 New energy: -10089.7042435100 LBFGS step = 0.000023465 Function value and RMS = -10089.7042435100 0.0000111560 after 8139 LBFGS steps Proposed step size: 0.0000343774 New energy: -10089.7042435333 LBFGS step = 0.000034377 Function value and RMS = -10089.7042435333 0.0000095469 after 8140 LBFGS steps Proposed step size: 0.0000544122 New energy: -10089.7042435622 LBFGS step = 0.000054412 Function value and RMS = -10089.7042435622 0.0000224631 after 8141 LBFGS steps Proposed step size: 0.0000084514 New energy: -10089.7042435305 LBFGS step = 0.000008451 Function value and RMS = -10089.7042435305 0.0000091429 after 8142 LBFGS steps Proposed step size: 0.0000011722 New energy: -10089.7042435724 LBFGS step = 0.000001172 Function value and RMS = -10089.7042435724 0.0000081190 after 8143 LBFGS steps Proposed step size: 0.0000162606 New energy: -10089.7042435259 LBFGS step = 0.000016261 Function value and RMS = -10089.7042435259 0.0000099783 after 8144 LBFGS steps Proposed step size: 0.0000575819 New energy: -10089.7042434951 LBFGS step = 0.000057582 Function value and RMS = -10089.7042434951 0.0000274631 after 8145 LBFGS steps Proposed step size: 0.0000162292 New energy: -10089.7042435091 LBFGS step = 0.000016229 Function value and RMS = -10089.7042435091 0.0000105497 after 8146 LBFGS steps Proposed step size: 0.0000219476 New energy: -10089.7042434765 LBFGS step = 0.000021948 Function value and RMS = -10089.7042434765 0.0000076197 after 8147 LBFGS steps Proposed step size: 0.0000326592 New energy: -10089.7042435342 LBFGS step = 0.000032659 Function value and RMS = -10089.7042435342 0.0000093121 after 8148 LBFGS steps Proposed step size: 0.0000393047 New energy: -10089.7042435184 LBFGS step = 0.000039305 Function value and RMS = -10089.7042435184 0.0000130091 after 8149 LBFGS steps Proposed step size: 0.0000739520 New energy: -10089.7042435510 LBFGS step = 0.000073952 Function value and RMS = -10089.7042435510 0.0000179188 after 8150 LBFGS steps Proposed step size: 0.0000073930 New energy: -10089.7042435827 LBFGS step = 0.000007393 Function value and RMS = -10089.7042435827 0.0000083195 after 8151 LBFGS steps Proposed step size: 0.0000060954 New energy: -10089.7042435808 LBFGS step = 0.000006095 Function value and RMS = -10089.7042435808 0.0000094378 after 8152 LBFGS steps Proposed step size: 0.0000153072 New energy: -10089.7042435342 LBFGS step = 0.000015307 Function value and RMS = -10089.7042435342 0.0000115375 after 8153 LBFGS steps Proposed step size: 0.0000618594 New energy: -10089.7042435361 LBFGS step = 0.000061859 Function value and RMS = -10089.7042435361 0.0000313072 after 8154 LBFGS steps Proposed step size: 0.0000204730 New energy: -10089.7042435668 LBFGS step = 0.000020473 Function value and RMS = -10089.7042435668 0.0000098218 after 8155 LBFGS steps Proposed step size: 0.0000213900 New energy: -10089.7042435063 LBFGS step = 0.000021390 Function value and RMS = -10089.7042435063 0.0000075020 after 8156 LBFGS steps Proposed step size: 0.0000369693 New energy: -10089.7042435370 LBFGS step = 0.000036969 Function value and RMS = -10089.7042435370 0.0000094470 after 8157 LBFGS steps Proposed step size: 0.0000362486 New energy: -10089.7042436088 LBFGS step = 0.000036249 Function value and RMS = -10089.7042436088 0.0000118995 after 8158 LBFGS steps Proposed step size: 0.0000677528 New energy: -10089.7042435547 LBFGS step = 0.000067753 Function value and RMS = -10089.7042435547 0.0000250285 after 8159 LBFGS steps Proposed step size: 0.0000200216 New energy: -10089.7042435370 LBFGS step = 0.000020022 Function value and RMS = -10089.7042435370 0.0000077997 after 8160 LBFGS steps Proposed step size: 0.0000124197 New energy: -10089.7042434700 LBFGS step = 0.000012420 Function value and RMS = -10089.7042434700 0.0000074509 after 8161 LBFGS steps Proposed step size: 0.0000020951 New energy: -10089.7042435175 LBFGS step = 0.000002095 Function value and RMS = -10089.7042435175 0.0000096660 after 8162 LBFGS steps Proposed step size: 0.0000249460 New energy: -10089.7042435389 LBFGS step = 0.000024946 Function value and RMS = -10089.7042435389 0.0000163883 after 8163 LBFGS steps Proposed step size: 0.0000458925 New energy: -10089.7042434691 LBFGS step = 0.000045893 Function value and RMS = -10089.7042434691 0.0000110923 after 8164 LBFGS steps Proposed step size: 0.0000292071 New energy: -10089.7042435668 LBFGS step = 0.000029207 Function value and RMS = -10089.7042435668 0.0000079211 after 8165 LBFGS steps Proposed step size: 0.0000542390 New energy: -10089.7042435687 LBFGS step = 0.000054239 Function value and RMS = -10089.7042435687 0.0000120519 after 8166 LBFGS steps Proposed step size: 0.0000235464 New energy: -10089.7042435296 LBFGS step = 0.000023546 Function value and RMS = -10089.7042435296 0.0000137597 after 8167 LBFGS steps Proposed step size: 0.0000085345 New energy: -10089.7042435016 LBFGS step = 0.000008535 Function value and RMS = -10089.7042435016 0.0000110978 after 8168 LBFGS steps Proposed step size: 0.0000208947 New energy: -10089.7042435268 LBFGS step = 0.000020895 Function value and RMS = -10089.7042435268 0.0000197077 after 8169 LBFGS steps Proposed step size: 0.0000040471 New energy: -10089.7042435259 LBFGS step = 0.000004047 Function value and RMS = -10089.7042435259 0.0000112421 after 8170 LBFGS steps Proposed step size: 0.0000048516 New energy: -10089.7042434709 LBFGS step = 0.000004852 Function value and RMS = -10089.7042434709 0.0000093222 after 8171 LBFGS steps Proposed step size: 0.0000506772 New energy: -10089.7042435016 LBFGS step = 0.000050677 Function value and RMS = -10089.7042435016 0.0000123837 after 8172 LBFGS steps Proposed step size: 0.0000437487 New energy: -10089.7042435305 LBFGS step = 0.000043749 Function value and RMS = -10089.7042435305 0.0000218079 after 8173 LBFGS steps Proposed step size: 0.0000031465 New energy: -10089.7042435417 LBFGS step = 0.000003146 Function value and RMS = -10089.7042435417 0.0000094925 after 8174 LBFGS steps Proposed step size: 0.0000080189 New energy: -10089.7042435529 LBFGS step = 0.000008019 Function value and RMS = -10089.7042435529 0.0000068380 after 8175 LBFGS steps Proposed step size: 0.0000206213 New energy: -10089.7042435510 LBFGS step = 0.000020621 Function value and RMS = -10089.7042435510 0.0000104381 after 8176 LBFGS steps Proposed step size: 0.0000240392 New energy: -10089.7042435482 LBFGS step = 0.000024039 Function value and RMS = -10089.7042435482 0.0000111524 after 8177 LBFGS steps Proposed step size: 0.0000871786 New energy: -10089.7042435640 LBFGS step = 0.000087179 Function value and RMS = -10089.7042435640 0.0000434220 after 8178 LBFGS steps Proposed step size: 0.0000225721 New energy: -10089.7042435734 LBFGS step = 0.000022572 Function value and RMS = -10089.7042435734 0.0000105362 after 8179 LBFGS steps Proposed step size: 0.0000012991 New energy: -10089.7042435948 LBFGS step = 0.000001299 Function value and RMS = -10089.7042435948 0.0000065412 after 8180 LBFGS steps Proposed step size: 0.0000132281 New energy: -10089.7042435715 LBFGS step = 0.000013228 Function value and RMS = -10089.7042435715 0.0000084493 after 8181 LBFGS steps Proposed step size: 0.0000199472 New energy: -10089.7042435491 LBFGS step = 0.000019947 Function value and RMS = -10089.7042435491 0.0000094446 after 8182 LBFGS steps Proposed step size: 0.0000705830 New energy: -10089.7042436078 LBFGS step = 0.000070583 Function value and RMS = -10089.7042436078 0.0000471619 after 8183 LBFGS steps Proposed step size: 0.0000011101 New energy: -10089.7042435156 LBFGS step = 0.000001110 Function value and RMS = -10089.7042435156 0.0000096490 after 8184 LBFGS steps Proposed step size: 0.0000059299 New energy: -10089.7042435799 LBFGS step = 0.000005930 Function value and RMS = -10089.7042435799 0.0000067029 after 8185 LBFGS steps Proposed step size: 0.0000268078 New energy: -10089.7042435389 LBFGS step = 0.000026808 Function value and RMS = -10089.7042435389 0.0000082025 after 8186 LBFGS steps Proposed step size: 0.0000318309 New energy: -10089.7042435156 LBFGS step = 0.000031831 Function value and RMS = -10089.7042435156 0.0000101697 after 8187 LBFGS steps Proposed step size: 0.0000844976 New energy: -10089.7042434989 LBFGS step = 0.000084498 Function value and RMS = -10089.7042434989 0.0000321319 after 8188 LBFGS steps Proposed step size: 0.0000202687 New energy: -10089.7042434728 LBFGS step = 0.000020269 Function value and RMS = -10089.7042434728 0.0000076779 after 8189 LBFGS steps Proposed step size: 0.0000034736 New energy: -10089.7042435762 LBFGS step = 0.000003474 Function value and RMS = -10089.7042435762 0.0000067170 after 8190 LBFGS steps Proposed step size: 0.0000101472 New energy: -10089.7042435529 LBFGS step = 0.000010147 Function value and RMS = -10089.7042435529 0.0000093500 after 8191 LBFGS steps Proposed step size: 0.0000286902 New energy: -10089.7042436190 LBFGS step = 0.000028690 Function value and RMS = -10089.7042436190 0.0000226215 after 8192 LBFGS steps Proposed step size: 0.0000163110 New energy: -10089.7042435817 LBFGS step = 0.000016311 Function value and RMS = -10089.7042435817 0.0000095279 after 8193 LBFGS steps Proposed step size: 0.0000201727 New energy: -10089.7042435864 LBFGS step = 0.000020173 Function value and RMS = -10089.7042435864 0.0000070654 after 8194 LBFGS steps Proposed step size: 0.0000221002 New energy: -10089.7042435780 LBFGS step = 0.000022100 Function value and RMS = -10089.7042435780 0.0000084203 after 8195 LBFGS steps Proposed step size: 0.0000262611 New energy: -10089.7042435948 LBFGS step = 0.000026261 Function value and RMS = -10089.7042435948 0.0000097384 after 8196 LBFGS steps Proposed step size: 0.0000614936 New energy: -10089.7042435706 LBFGS step = 0.000061494 Function value and RMS = -10089.7042435706 0.0000381595 after 8197 LBFGS steps Proposed step size: 0.0000213032 New energy: -10089.7042435752 LBFGS step = 0.000021303 Function value and RMS = -10089.7042435752 0.0000084001 after 8198 LBFGS steps Proposed step size: 0.0000056762 New energy: -10089.7042435482 LBFGS step = 0.000005676 Function value and RMS = -10089.7042435482 0.0000063806 after 8199 LBFGS steps Proposed step size: 0.0000031005 New energy: -10089.7042435240 LBFGS step = 0.000003101 Function value and RMS = -10089.7042435240 0.0000085914 after 8200 LBFGS steps Proposed step size: 0.0000177229 New energy: -10089.7042435259 LBFGS step = 0.000017723 Function value and RMS = -10089.7042435259 0.0000099293 after 8201 LBFGS steps Proposed step size: 0.0000664488 New energy: -10089.7042435026 LBFGS step = 0.000066449 Function value and RMS = -10089.7042435026 0.0000418950 after 8202 LBFGS steps Proposed step size: 0.0000054129 New energy: -10089.7042435752 LBFGS step = 0.000005413 Function value and RMS = -10089.7042435752 0.0000088348 after 8203 LBFGS steps Proposed step size: 0.0000076617 New energy: -10089.7042435138 LBFGS step = 0.000007662 Function value and RMS = -10089.7042435138 0.0000065115 after 8204 LBFGS steps Proposed step size: 0.0000281325 New energy: -10089.7042435156 LBFGS step = 0.000028132 Function value and RMS = -10089.7042435156 0.0000090334 after 8205 LBFGS steps Proposed step size: 0.0000226568 New energy: -10089.7042435510 LBFGS step = 0.000022657 Function value and RMS = -10089.7042435510 0.0000117679 after 8206 LBFGS steps Proposed step size: 0.0000494975 New energy: -10089.7042435464 LBFGS step = 0.000049497 Function value and RMS = -10089.7042435464 0.0000196466 after 8207 LBFGS steps Proposed step size: 0.0000082195 New energy: -10089.7042435240 LBFGS step = 0.000008220 Function value and RMS = -10089.7042435240 0.0000078147 after 8208 LBFGS steps Proposed step size: 0.0000056627 New energy: -10089.7042435948 LBFGS step = 0.000005663 Function value and RMS = -10089.7042435948 0.0000087587 after 8209 LBFGS steps Proposed step size: 0.0000090504 New energy: -10089.7042435445 LBFGS step = 0.000009050 Function value and RMS = -10089.7042435445 0.0000111975 after 8210 LBFGS steps Proposed step size: 0.0000355615 New energy: -10089.7042436786 LBFGS step = 0.000035561 Function value and RMS = -10089.7042436786 0.0000243772 after 8211 LBFGS steps Proposed step size: 0.0000290195 New energy: -10089.7042435352 LBFGS step = 0.000029019 Function value and RMS = -10089.7042435352 0.0000102305 after 8212 LBFGS steps Proposed step size: 0.0000266776 New energy: -10089.7042435706 LBFGS step = 0.000026678 Function value and RMS = -10089.7042435706 0.0000079728 after 8213 LBFGS steps Proposed step size: 0.0000320466 New energy: -10089.7042435734 LBFGS step = 0.000032047 Function value and RMS = -10089.7042435734 0.0000102673 after 8214 LBFGS steps Proposed step size: 0.0000341430 New energy: -10089.7042435035 LBFGS step = 0.000034143 Function value and RMS = -10089.7042435035 0.0000140152 after 8215 LBFGS steps Proposed step size: 0.0000372256 New energy: -10089.7042435259 LBFGS step = 0.000037226 Function value and RMS = -10089.7042435259 0.0000133714 after 8216 LBFGS steps Proposed step size: 0.0000068444 New energy: -10089.7042435501 LBFGS step = 0.000006844 Function value and RMS = -10089.7042435501 0.0000077694 after 8217 LBFGS steps Proposed step size: 0.0000081360 New energy: -10089.7042435473 LBFGS step = 0.000008136 Function value and RMS = -10089.7042435473 0.0000100680 after 8218 LBFGS steps Proposed step size: 0.0000083665 New energy: -10089.7042435175 LBFGS step = 0.000008366 Function value and RMS = -10089.7042435175 0.0000122378 after 8219 LBFGS steps Proposed step size: 0.0000333944 New energy: -10089.7042435007 LBFGS step = 0.000033394 Function value and RMS = -10089.7042435007 0.0000098803 after 8220 LBFGS steps Proposed step size: 0.0000437497 New energy: -10089.7042435529 LBFGS step = 0.000043750 Function value and RMS = -10089.7042435529 0.0000129714 after 8221 LBFGS steps Proposed step size: 0.0000371626 New energy: -10089.7042435184 LBFGS step = 0.000037163 Function value and RMS = -10089.7042435184 0.0000101370 after 8222 LBFGS steps Proposed step size: 0.0000144037 New energy: -10089.7042435482 LBFGS step = 0.000014404 Function value and RMS = -10089.7042435482 0.0000094995 after 8223 LBFGS steps Proposed step size: 0.0000202444 New energy: -10089.7042436218 LBFGS step = 0.000020244 Function value and RMS = -10089.7042436218 0.0000160923 after 8224 LBFGS steps Proposed step size: 0.0000094590 New energy: -10089.7042435557 LBFGS step = 0.000009459 Function value and RMS = -10089.7042435557 0.0000098243 after 8225 LBFGS steps Proposed step size: 0.0000016116 New energy: -10089.7042434970 LBFGS step = 0.000001612 Function value and RMS = -10089.7042434970 0.0000086684 after 8226 LBFGS steps Proposed step size: 0.0000189446 New energy: -10089.7042436032 LBFGS step = 0.000018945 Function value and RMS = -10089.7042436032 0.0000125359 after 8227 LBFGS steps Proposed step size: 0.0000350096 New energy: -10089.7042435324 LBFGS step = 0.000035010 Function value and RMS = -10089.7042435324 0.0000200116 after 8228 LBFGS steps Proposed step size: 0.0000078225 New energy: -10089.7042435883 LBFGS step = 0.000007822 Function value and RMS = -10089.7042435883 0.0000093089 after 8229 LBFGS steps Proposed step size: 0.0000214128 New energy: -10089.7042435212 LBFGS step = 0.000021413 Function value and RMS = -10089.7042435212 0.0000076515 after 8230 LBFGS steps Proposed step size: 0.0000205698 New energy: -10089.7042435836 LBFGS step = 0.000020570 Function value and RMS = -10089.7042435836 0.0000093357 after 8231 LBFGS steps Proposed step size: 0.0000336461 New energy: -10089.7042435566 LBFGS step = 0.000033646 Function value and RMS = -10089.7042435566 0.0000121111 after 8232 LBFGS steps Proposed step size: 0.0000692217 New energy: -10089.7042435473 LBFGS step = 0.000069222 Function value and RMS = -10089.7042435473 0.0000335237 after 8233 LBFGS steps Proposed step size: 0.0000248429 New energy: -10089.7042435454 LBFGS step = 0.000024843 Function value and RMS = -10089.7042435454 0.0000081299 after 8234 LBFGS steps Proposed step size: 0.0000048748 New energy: -10089.7042435640 LBFGS step = 0.000004875 Function value and RMS = -10089.7042435640 0.0000071488 after 8235 LBFGS steps Proposed step size: 0.0000090088 New energy: -10089.7042435883 LBFGS step = 0.000009009 Function value and RMS = -10089.7042435883 0.0000098424 after 8236 LBFGS steps Proposed step size: 0.0000301378 New energy: -10089.7042434905 LBFGS step = 0.000030138 Function value and RMS = -10089.7042434905 0.0000192757 after 8237 LBFGS steps Proposed step size: 0.0000342281 New energy: -10089.7042435016 LBFGS step = 0.000034228 Function value and RMS = -10089.7042435016 0.0000100778 after 8238 LBFGS steps Proposed step size: 0.0000331480 New energy: -10089.7042436358 LBFGS step = 0.000033148 Function value and RMS = -10089.7042436358 0.0000076851 after 8239 LBFGS steps Proposed step size: 0.0000320705 New energy: -10089.7042435873 LBFGS step = 0.000032071 Function value and RMS = -10089.7042435873 0.0000101594 after 8240 LBFGS steps Proposed step size: 0.0000371407 New energy: -10089.7042436367 LBFGS step = 0.000037141 Function value and RMS = -10089.7042436367 0.0000176216 after 8241 LBFGS steps Proposed step size: 0.0000066807 New energy: -10089.7042435268 LBFGS step = 0.000006681 Function value and RMS = -10089.7042435268 0.0000098408 after 8242 LBFGS steps Proposed step size: 0.0000029635 New energy: -10089.7042435817 LBFGS step = 0.000002963 Function value and RMS = -10089.7042435817 0.0000084792 after 8243 LBFGS steps Proposed step size: 0.0000076307 New energy: -10089.7042435417 LBFGS step = 0.000007631 Function value and RMS = -10089.7042435417 0.0000100531 after 8244 LBFGS steps Proposed step size: 0.0000371047 New energy: -10089.7042435305 LBFGS step = 0.000037105 Function value and RMS = -10089.7042435305 0.0000205455 after 8245 LBFGS steps Proposed step size: 0.0000176072 New energy: -10089.7042435147 LBFGS step = 0.000017607 Function value and RMS = -10089.7042435147 0.0000091884 after 8246 LBFGS steps Proposed step size: 0.0000153663 New energy: -10089.7042436181 LBFGS step = 0.000015366 Function value and RMS = -10089.7042436181 0.0000077948 after 8247 LBFGS steps Proposed step size: 0.0000227901 New energy: -10089.7042435780 LBFGS step = 0.000022790 Function value and RMS = -10089.7042435780 0.0000096295 after 8248 LBFGS steps Proposed step size: 0.0000300748 New energy: -10089.7042435510 LBFGS step = 0.000030075 Function value and RMS = -10089.7042435510 0.0000164666 after 8249 LBFGS steps Proposed step size: 0.0000216079 New energy: -10089.7042435426 LBFGS step = 0.000021608 Function value and RMS = -10089.7042435426 0.0000099766 after 8250 LBFGS steps Proposed step size: 0.0000083391 New energy: -10089.7042435305 LBFGS step = 0.000008339 Function value and RMS = -10089.7042435305 0.0000077852 after 8251 LBFGS steps Proposed step size: 0.0000083772 New energy: -10089.7042435603 LBFGS step = 0.000008377 Function value and RMS = -10089.7042435603 0.0000126067 after 8252 LBFGS steps Proposed step size: 0.0000102835 New energy: -10089.7042435622 LBFGS step = 0.000010283 Function value and RMS = -10089.7042435622 0.0000108292 after 8253 LBFGS steps Proposed step size: 0.0000164376 New energy: -10089.7042435305 LBFGS step = 0.000016438 Function value and RMS = -10089.7042435305 0.0000092838 after 8254 LBFGS steps Proposed step size: 0.0000387781 New energy: -10089.7042435948 LBFGS step = 0.000038778 Function value and RMS = -10089.7042435948 0.0000162076 after 8255 LBFGS steps Proposed step size: 0.0000239177 New energy: -10089.7042435687 LBFGS step = 0.000023918 Function value and RMS = -10089.7042435687 0.0000104274 after 8256 LBFGS steps Proposed step size: 0.0000051710 New energy: -10089.7042434961 LBFGS step = 0.000005171 Function value and RMS = -10089.7042434961 0.0000089961 after 8257 LBFGS steps Proposed step size: 0.0000301147 New energy: -10089.7042435706 LBFGS step = 0.000030115 Function value and RMS = -10089.7042435706 0.0000118016 after 8258 LBFGS steps Proposed step size: 0.0000230462 New energy: -10089.7042434951 LBFGS step = 0.000023046 Function value and RMS = -10089.7042434951 0.0000205912 after 8259 LBFGS steps Proposed step size: 0.0000003840 New energy: -10089.7042436423 LBFGS step = 0.000000384 Function value and RMS = -10089.7042436423 0.0000093607 after 8260 LBFGS steps Proposed step size: 0.0000091072 New energy: -10089.7042436125 LBFGS step = 0.000009107 Function value and RMS = -10089.7042436125 0.0000069984 after 8261 LBFGS steps Proposed step size: 0.0000199719 New energy: -10089.7042436358 LBFGS step = 0.000019972 Function value and RMS = -10089.7042436358 0.0000103789 after 8262 LBFGS steps Proposed step size: 0.0000331340 New energy: -10089.7042435240 LBFGS step = 0.000033134 Function value and RMS = -10089.7042435240 0.0000113119 after 8263 LBFGS steps Proposed step size: 0.0000488826 New energy: -10089.7042435799 LBFGS step = 0.000048883 Function value and RMS = -10089.7042435799 0.0000483625 after 8264 LBFGS steps Proposed step size: 0.0000062389 New energy: -10089.7042436153 LBFGS step = 0.000006239 Function value and RMS = -10089.7042436153 0.0000095622 after 8265 LBFGS steps Proposed step size: 0.0000015724 New energy: -10089.7042435780 LBFGS step = 0.000001572 Function value and RMS = -10089.7042435780 0.0000066648 after 8266 LBFGS steps Proposed step size: 0.0000122246 New energy: -10089.7042435836 LBFGS step = 0.000012225 Function value and RMS = -10089.7042435836 0.0000089670 after 8267 LBFGS steps Proposed step size: 0.0000159644 New energy: -10089.7042436115 LBFGS step = 0.000015964 Function value and RMS = -10089.7042436115 0.0000116360 after 8268 LBFGS steps Proposed step size: 0.0000309765 New energy: -10089.7042435231 LBFGS step = 0.000030977 Function value and RMS = -10089.7042435231 0.0000098902 after 8269 LBFGS steps Proposed step size: 0.0000137432 New energy: -10089.7042436134 LBFGS step = 0.000013743 Function value and RMS = -10089.7042436134 0.0000096992 after 8270 LBFGS steps Proposed step size: 0.0000226554 New energy: -10089.7042435640 LBFGS step = 0.000022655 Function value and RMS = -10089.7042435640 0.0000104140 after 8271 LBFGS steps Proposed step size: 0.0000199558 New energy: -10089.7042435557 LBFGS step = 0.000019956 Function value and RMS = -10089.7042435557 0.0000108938 after 8272 LBFGS steps Proposed step size: 0.0000310707 New energy: -10089.7042436758 LBFGS step = 0.000031071 Function value and RMS = -10089.7042436758 0.0000105345 after 8273 LBFGS steps Proposed step size: 0.0000264475 New energy: -10089.7042435380 LBFGS step = 0.000026448 Function value and RMS = -10089.7042435380 0.0000091630 after 8274 LBFGS steps Proposed step size: 0.0000227766 New energy: -10089.7042436572 LBFGS step = 0.000022777 Function value and RMS = -10089.7042436572 0.0000098393 after 8275 LBFGS steps Proposed step size: 0.0000316884 New energy: -10089.7042435864 LBFGS step = 0.000031688 Function value and RMS = -10089.7042435864 0.0000114345 after 8276 LBFGS steps Proposed step size: 0.0000229021 New energy: -10089.7042435743 LBFGS step = 0.000022902 Function value and RMS = -10089.7042435743 0.0000090713 after 8277 LBFGS steps Proposed step size: 0.0000276285 New energy: -10089.7042435762 LBFGS step = 0.000027629 Function value and RMS = -10089.7042435762 0.0000099521 after 8278 LBFGS steps Proposed step size: 0.0000308240 New energy: -10089.7042436535 LBFGS step = 0.000030824 Function value and RMS = -10089.7042436535 0.0000136617 after 8279 LBFGS steps Proposed step size: 0.0000265536 New energy: -10089.7042435622 LBFGS step = 0.000026554 Function value and RMS = -10089.7042435622 0.0000096751 after 8280 LBFGS steps Proposed step size: 0.0000431076 New energy: -10089.7042435706 LBFGS step = 0.000043108 Function value and RMS = -10089.7042435706 0.0000103065 after 8281 LBFGS steps Proposed step size: 0.0000287417 New energy: -10089.7042436115 LBFGS step = 0.000028742 Function value and RMS = -10089.7042436115 0.0000129067 after 8282 LBFGS steps Proposed step size: 0.0000164510 New energy: -10089.7042435706 LBFGS step = 0.000016451 Function value and RMS = -10089.7042435706 0.0000098257 after 8283 LBFGS steps Proposed step size: 0.0000289968 New energy: -10089.7042436115 LBFGS step = 0.000028997 Function value and RMS = -10089.7042436115 0.0000101127 after 8284 LBFGS steps Proposed step size: 0.0000251053 New energy: -10089.7042435845 LBFGS step = 0.000025105 Function value and RMS = -10089.7042435845 0.0000121762 after 8285 LBFGS steps Proposed step size: 0.0000244956 New energy: -10089.7042435361 LBFGS step = 0.000024496 Function value and RMS = -10089.7042435361 0.0000102241 after 8286 LBFGS steps Proposed step size: 0.0000532059 New energy: -10089.7042435519 LBFGS step = 0.000053206 Function value and RMS = -10089.7042435519 0.0000191977 after 8287 LBFGS steps Proposed step size: 0.0000137220 New energy: -10089.7042436078 LBFGS step = 0.000013722 Function value and RMS = -10089.7042436078 0.0000092630 after 8288 LBFGS steps Proposed step size: 0.0000082337 New energy: -10089.7042436479 LBFGS step = 0.000008234 Function value and RMS = -10089.7042436479 0.0000090116 after 8289 LBFGS steps Proposed step size: 0.0000283677 New energy: -10089.7042435715 LBFGS step = 0.000028368 Function value and RMS = -10089.7042435715 0.0000109394 after 8290 LBFGS steps Proposed step size: 0.0000476424 New energy: -10089.7042435408 LBFGS step = 0.000047642 Function value and RMS = -10089.7042435408 0.0000286674 after 8291 LBFGS steps Proposed step size: 0.0000005935 New energy: -10089.7042435883 LBFGS step = 0.000000593 Function value and RMS = -10089.7042435883 0.0000100153 after 8292 LBFGS steps Proposed step size: 0.0000079573 New energy: -10089.7042435538 LBFGS step = 0.000007957 Function value and RMS = -10089.7042435538 0.0000069669 after 8293 LBFGS steps Proposed step size: 0.0000206820 New energy: -10089.7042435771 LBFGS step = 0.000020682 Function value and RMS = -10089.7042435771 0.0000096435 after 8294 LBFGS steps Proposed step size: 0.0000277251 New energy: -10089.7042435827 LBFGS step = 0.000027725 Function value and RMS = -10089.7042435827 0.0000109458 after 8295 LBFGS steps Proposed step size: 0.0000666383 New energy: -10089.7042436041 LBFGS step = 0.000066638 Function value and RMS = -10089.7042436041 0.0000330972 after 8296 LBFGS steps Proposed step size: 0.0000245827 New energy: -10089.7042435808 LBFGS step = 0.000024583 Function value and RMS = -10089.7042435808 0.0000094597 after 8297 LBFGS steps Proposed step size: 0.0000012924 New energy: -10089.7042436507 LBFGS step = 0.000001292 Function value and RMS = -10089.7042436507 0.0000066772 after 8298 LBFGS steps Proposed step size: 0.0000138417 New energy: -10089.7042436097 LBFGS step = 0.000013842 Function value and RMS = -10089.7042436097 0.0000084374 after 8299 LBFGS steps Proposed step size: 0.0000261587 New energy: -10089.7042435836 LBFGS step = 0.000026159 Function value and RMS = -10089.7042435836 0.0000180013 after 8300 LBFGS steps Proposed step size: 0.0000230909 New energy: -10089.7042435687 LBFGS step = 0.000023091 Function value and RMS = -10089.7042435687 0.0000097642 after 8301 LBFGS steps Proposed step size: 0.0000264758 New energy: -10089.7042436404 LBFGS step = 0.000026476 Function value and RMS = -10089.7042436404 0.0000070530 after 8302 LBFGS steps Proposed step size: 0.0000222909 New energy: -10089.7042436097 LBFGS step = 0.000022291 Function value and RMS = -10089.7042436097 0.0000104723 after 8303 LBFGS steps Proposed step size: 0.0000275690 New energy: -10089.7042435640 LBFGS step = 0.000027569 Function value and RMS = -10089.7042435640 0.0000123388 after 8304 LBFGS steps Proposed step size: 0.0000107081 New energy: -10089.7042435957 LBFGS step = 0.000010708 Function value and RMS = -10089.7042435957 0.0000085823 after 8305 LBFGS steps Proposed step size: 0.0000150213 New energy: -10089.7042435650 LBFGS step = 0.000015021 Function value and RMS = -10089.7042435650 0.0000093113 after 8306 LBFGS steps Proposed step size: 0.0000131693 New energy: -10089.7042435110 LBFGS step = 0.000013169 Function value and RMS = -10089.7042435110 0.0000124829 after 8307 LBFGS steps Proposed step size: 0.0000125383 New energy: -10089.7042436069 LBFGS step = 0.000012538 Function value and RMS = -10089.7042436069 0.0000099293 after 8308 LBFGS steps Proposed step size: 0.0000427958 New energy: -10089.7042435864 LBFGS step = 0.000042796 Function value and RMS = -10089.7042435864 0.0000137225 after 8309 LBFGS steps Proposed step size: 0.0000203797 New energy: -10089.7042435920 LBFGS step = 0.000020380 Function value and RMS = -10089.7042435920 0.0000130546 after 8310 LBFGS steps Proposed step size: 0.0000023802 New energy: -10089.7042435892 LBFGS step = 0.000002380 Function value and RMS = -10089.7042435892 0.0000089722 after 8311 LBFGS steps Proposed step size: 0.0000164744 New energy: -10089.7042435817 LBFGS step = 0.000016474 Function value and RMS = -10089.7042435817 0.0000074423 after 8312 LBFGS steps Proposed step size: 0.0000178586 New energy: -10089.7042435920 LBFGS step = 0.000017859 Function value and RMS = -10089.7042435920 0.0000097774 after 8313 LBFGS steps Proposed step size: 0.0000395965 New energy: -10089.7042435510 LBFGS step = 0.000039596 Function value and RMS = -10089.7042435510 0.0000147566 after 8314 LBFGS steps Proposed step size: 0.0000124131 New energy: -10089.7042435594 LBFGS step = 0.000012413 Function value and RMS = -10089.7042435594 0.0000086627 after 8315 LBFGS steps Proposed step size: 0.0000071940 New energy: -10089.7042436283 LBFGS step = 0.000007194 Function value and RMS = -10089.7042436283 0.0000087057 after 8316 LBFGS steps Proposed step size: 0.0000177335 New energy: -10089.7042435724 LBFGS step = 0.000017734 Function value and RMS = -10089.7042435724 0.0000109954 after 8317 LBFGS steps Proposed step size: 0.0000327272 New energy: -10089.7042435845 LBFGS step = 0.000032727 Function value and RMS = -10089.7042435845 0.0000215327 after 8318 LBFGS steps Proposed step size: 0.0000031951 New energy: -10089.7042435473 LBFGS step = 0.000003195 Function value and RMS = -10089.7042435473 0.0000086020 after 8319 LBFGS steps Proposed step size: 0.0000087880 New energy: -10089.7042435501 LBFGS step = 0.000008788 Function value and RMS = -10089.7042435501 0.0000070153 after 8320 LBFGS steps Proposed step size: 0.0000150815 New energy: -10089.7042435957 LBFGS step = 0.000015081 Function value and RMS = -10089.7042435957 0.0000091537 after 8321 LBFGS steps Proposed step size: 0.0000264062 New energy: -10089.7042435557 LBFGS step = 0.000026406 Function value and RMS = -10089.7042435557 0.0000118840 after 8322 LBFGS steps Proposed step size: 0.0000496568 New energy: -10089.7042436004 LBFGS step = 0.000049657 Function value and RMS = -10089.7042436004 0.0000216803 after 8323 LBFGS steps Proposed step size: 0.0000063203 New energy: -10089.7042435678 LBFGS step = 0.000006320 Function value and RMS = -10089.7042435678 0.0000071081 after 8324 LBFGS steps Proposed step size: 0.0000023205 New energy: -10089.7042435631 LBFGS step = 0.000002321 Function value and RMS = -10089.7042435631 0.0000069598 after 8325 LBFGS steps Proposed step size: 0.0000067098 New energy: -10089.7042435957 LBFGS step = 0.000006710 Function value and RMS = -10089.7042435957 0.0000091315 after 8326 LBFGS steps Proposed step size: 0.0000229037 New energy: -10089.7042435575 LBFGS step = 0.000022904 Function value and RMS = -10089.7042435575 0.0000191124 after 8327 LBFGS steps Proposed step size: 0.0000162716 New energy: -10089.7042435538 LBFGS step = 0.000016272 Function value and RMS = -10089.7042435538 0.0000085733 after 8328 LBFGS steps Proposed step size: 0.0000150406 New energy: -10089.7042435715 LBFGS step = 0.000015041 Function value and RMS = -10089.7042435715 0.0000067132 after 8329 LBFGS steps Proposed step size: 0.0000172761 New energy: -10089.7042436190 LBFGS step = 0.000017276 Function value and RMS = -10089.7042436190 0.0000085049 after 8330 LBFGS steps Proposed step size: 0.0000221437 New energy: -10089.7042435789 LBFGS step = 0.000022144 Function value and RMS = -10089.7042435789 0.0000123279 after 8331 LBFGS steps Proposed step size: 0.0000272364 New energy: -10089.7042435342 LBFGS step = 0.000027236 Function value and RMS = -10089.7042435342 0.0000112982 after 8332 LBFGS steps Proposed step size: 0.0000043581 New energy: -10089.7042436507 LBFGS step = 0.000004358 Function value and RMS = -10089.7042436507 0.0000073638 after 8333 LBFGS steps Proposed step size: 0.0000040587 New energy: -10089.7042436274 LBFGS step = 0.000004059 Function value and RMS = -10089.7042436274 0.0000094756 after 8334 LBFGS steps Proposed step size: 0.0000091897 New energy: -10089.7042435762 LBFGS step = 0.000009190 Function value and RMS = -10089.7042435762 0.0000116036 after 8335 LBFGS steps Proposed step size: 0.0000227854 New energy: -10089.7042435827 LBFGS step = 0.000022785 Function value and RMS = -10089.7042435827 0.0000097792 after 8336 LBFGS steps Proposed step size: 0.0000458299 New energy: -10089.7042435566 LBFGS step = 0.000045830 Function value and RMS = -10089.7042435566 0.0000255274 after 8337 LBFGS steps Proposed step size: 0.0000053181 New energy: -10089.7042436190 LBFGS step = 0.000005318 Function value and RMS = -10089.7042436190 0.0000084435 after 8338 LBFGS steps Proposed step size: 0.0000030361 New energy: -10089.7042435817 LBFGS step = 0.000003036 Function value and RMS = -10089.7042435817 0.0000072797 after 8339 LBFGS steps Proposed step size: 0.0000136056 New energy: -10089.7042435613 LBFGS step = 0.000013606 Function value and RMS = -10089.7042435613 0.0000093721 after 8340 LBFGS steps Proposed step size: 0.0000208563 New energy: -10089.7042435613 LBFGS step = 0.000020856 Function value and RMS = -10089.7042435613 0.0000103231 after 8341 LBFGS steps Proposed step size: 0.0000528764 New energy: -10089.7042436590 LBFGS step = 0.000052876 Function value and RMS = -10089.7042436590 0.0000414605 after 8342 LBFGS steps Proposed step size: 0.0000097849 New energy: -10089.7042436162 LBFGS step = 0.000009785 Function value and RMS = -10089.7042436162 0.0000080817 after 8343 LBFGS steps Proposed step size: 0.0000022123 New energy: -10089.7042435957 LBFGS step = 0.000002212 Function value and RMS = -10089.7042435957 0.0000063255 after 8344 LBFGS steps Proposed step size: 0.0000163641 New energy: -10089.7042436395 LBFGS step = 0.000016364 Function value and RMS = -10089.7042436395 0.0000082067 after 8345 LBFGS steps Proposed step size: 0.0000194210 New energy: -10089.7042436050 LBFGS step = 0.000019421 Function value and RMS = -10089.7042436050 0.0000121835 after 8346 LBFGS steps Proposed step size: 0.0000343710 New energy: -10089.7042435603 LBFGS step = 0.000034371 Function value and RMS = -10089.7042435603 0.0000088963 after 8347 LBFGS steps Proposed step size: 0.0000114683 New energy: -10089.7042436274 LBFGS step = 0.000011468 Function value and RMS = -10089.7042436274 0.0000071464 after 8348 LBFGS steps Proposed step size: 0.0000156859 New energy: -10089.7042435789 LBFGS step = 0.000015686 Function value and RMS = -10089.7042435789 0.0000106964 after 8349 LBFGS steps Proposed step size: 0.0000126985 New energy: -10089.7042435650 LBFGS step = 0.000012699 Function value and RMS = -10089.7042435650 0.0000112590 after 8350 LBFGS steps Proposed step size: 0.0000099852 New energy: -10089.7042435594 LBFGS step = 0.000009985 Function value and RMS = -10089.7042435594 0.0000088265 after 8351 LBFGS steps Proposed step size: 0.0000310638 New energy: -10089.7042435249 LBFGS step = 0.000031064 Function value and RMS = -10089.7042435249 0.0000132553 after 8352 LBFGS steps Proposed step size: 0.0000195000 New energy: -10089.7042436255 LBFGS step = 0.000019500 Function value and RMS = -10089.7042436255 0.0000130849 after 8353 LBFGS steps Proposed step size: 0.0000031664 New energy: -10089.7042436311 LBFGS step = 0.000003166 Function value and RMS = -10089.7042436311 0.0000091349 after 8354 LBFGS steps Proposed step size: 0.0000227310 New energy: -10089.7042436395 LBFGS step = 0.000022731 Function value and RMS = -10089.7042436395 0.0000079586 after 8355 LBFGS steps Proposed step size: 0.0000128695 New energy: -10089.7042436041 LBFGS step = 0.000012869 Function value and RMS = -10089.7042436041 0.0000092262 after 8356 LBFGS steps Proposed step size: 0.0000367713 New energy: -10089.7042435752 LBFGS step = 0.000036771 Function value and RMS = -10089.7042435752 0.0000087180 after 8357 LBFGS steps Proposed step size: 0.0000257590 New energy: -10089.7042435464 LBFGS step = 0.000025759 Function value and RMS = -10089.7042435464 0.0000173447 after 8358 LBFGS steps Proposed step size: 0.0000067977 New energy: -10089.7042435789 LBFGS step = 0.000006798 Function value and RMS = -10089.7042435789 0.0000099264 after 8359 LBFGS steps Proposed step size: 0.0000081663 New energy: -10089.7042436004 LBFGS step = 0.000008166 Function value and RMS = -10089.7042436004 0.0000071540 after 8360 LBFGS steps Proposed step size: 0.0000126165 New energy: -10089.7042436134 LBFGS step = 0.000012617 Function value and RMS = -10089.7042436134 0.0000082311 after 8361 LBFGS steps Proposed step size: 0.0000372799 New energy: -10089.7042436395 LBFGS step = 0.000037280 Function value and RMS = -10089.7042436395 0.0000160347 after 8362 LBFGS steps Proposed step size: 0.0000109188 New energy: -10089.7042436246 LBFGS step = 0.000010919 Function value and RMS = -10089.7042436246 0.0000085124 after 8363 LBFGS steps Proposed step size: 0.0000075039 New energy: -10089.7042435659 LBFGS step = 0.000007504 Function value and RMS = -10089.7042435659 0.0000079350 after 8364 LBFGS steps Proposed step size: 0.0000147259 New energy: -10089.7042436581 LBFGS step = 0.000014726 Function value and RMS = -10089.7042436581 0.0000093343 after 8365 LBFGS steps Proposed step size: 0.0000279570 New energy: -10089.7042435901 LBFGS step = 0.000027957 Function value and RMS = -10089.7042435901 0.0000208606 after 8366 LBFGS steps Proposed step size: 0.0000071806 New energy: -10089.7042435864 LBFGS step = 0.000007181 Function value and RMS = -10089.7042435864 0.0000088643 after 8367 LBFGS steps Proposed step size: 0.0000089955 New energy: -10089.7042435594 LBFGS step = 0.000008996 Function value and RMS = -10089.7042435594 0.0000071251 after 8368 LBFGS steps Proposed step size: 0.0000145582 New energy: -10089.7042435613 LBFGS step = 0.000014558 Function value and RMS = -10089.7042435613 0.0000085929 after 8369 LBFGS steps Proposed step size: 0.0000258152 New energy: -10089.7042436218 LBFGS step = 0.000025815 Function value and RMS = -10089.7042436218 0.0000104239 after 8370 LBFGS steps Proposed step size: 0.0000545728 New energy: -10089.7042436004 LBFGS step = 0.000054573 Function value and RMS = -10089.7042436004 0.0000267074 after 8371 LBFGS steps Proposed step size: 0.0000126146 New energy: -10089.7042436097 LBFGS step = 0.000012615 Function value and RMS = -10089.7042436097 0.0000066968 after 8372 LBFGS steps Proposed step size: 0.0000018447 New energy: -10089.7042435165 LBFGS step = 0.000001845 Function value and RMS = -10089.7042435165 0.0000060859 after 8373 LBFGS steps Proposed step size: 0.0000072965 New energy: -10089.7042435808 LBFGS step = 0.000007296 Function value and RMS = -10089.7042435808 0.0000083823 after 8374 LBFGS steps Proposed step size: 0.0000212514 New energy: -10089.7042435966 LBFGS step = 0.000021251 Function value and RMS = -10089.7042435966 0.0000162269 after 8375 LBFGS steps Proposed step size: 0.0000195725 New energy: -10089.7042437019 LBFGS step = 0.000019573 Function value and RMS = -10089.7042437019 0.0000085909 after 8376 LBFGS steps Proposed step size: 0.0000177064 New energy: -10089.7042435929 LBFGS step = 0.000017706 Function value and RMS = -10089.7042435929 0.0000067943 after 8377 LBFGS steps Proposed step size: 0.0000197155 New energy: -10089.7042436209 LBFGS step = 0.000019715 Function value and RMS = -10089.7042436209 0.0000085235 after 8378 LBFGS steps Proposed step size: 0.0000275020 New energy: -10089.7042436246 LBFGS step = 0.000027502 Function value and RMS = -10089.7042436246 0.0000157903 after 8379 LBFGS steps Proposed step size: 0.0000072703 New energy: -10089.7042435985 LBFGS step = 0.000007270 Function value and RMS = -10089.7042435985 0.0000084411 after 8380 LBFGS steps Proposed step size: 0.0000045989 New energy: -10089.7042435668 LBFGS step = 0.000004599 Function value and RMS = -10089.7042435668 0.0000068079 after 8381 LBFGS steps Proposed step size: 0.0000069935 New energy: -10089.7042435566 LBFGS step = 0.000006994 Function value and RMS = -10089.7042435566 0.0000076334 after 8382 LBFGS steps Proposed step size: 0.0000214978 New energy: -10089.7042436656 LBFGS step = 0.000021498 Function value and RMS = -10089.7042436656 0.0000142523 after 8383 LBFGS steps Proposed step size: 0.0000222246 New energy: -10089.7042435696 LBFGS step = 0.000022225 Function value and RMS = -10089.7042435696 0.0000088825 after 8384 LBFGS steps Proposed step size: 0.0000126067 New energy: -10089.7042436348 LBFGS step = 0.000012607 Function value and RMS = -10089.7042436348 0.0000070612 after 8385 LBFGS steps Proposed step size: 0.0000254956 New energy: -10089.7042436302 LBFGS step = 0.000025496 Function value and RMS = -10089.7042436302 0.0000109844 after 8386 LBFGS steps Proposed step size: 0.0000212125 New energy: -10089.7042435883 LBFGS step = 0.000021213 Function value and RMS = -10089.7042435883 0.0000130865 after 8387 LBFGS steps Proposed step size: 0.0000039911 New energy: -10089.7042436162 LBFGS step = 0.000003991 Function value and RMS = -10089.7042436162 0.0000086915 after 8388 LBFGS steps Proposed step size: 0.0000160921 New energy: -10089.7042435501 LBFGS step = 0.000016092 Function value and RMS = -10089.7042435501 0.0000073074 after 8389 LBFGS steps Proposed step size: 0.0000113245 New energy: -10089.7042436553 LBFGS step = 0.000011324 Function value and RMS = -10089.7042436553 0.0000095126 after 8390 LBFGS steps Proposed step size: 0.0000210149 New energy: -10089.7042436320 LBFGS step = 0.000021015 Function value and RMS = -10089.7042436320 0.0000088816 after 8391 LBFGS steps Proposed step size: 0.0000394801 New energy: -10089.7042435510 LBFGS step = 0.000039480 Function value and RMS = -10089.7042435510 0.0000256878 after 8392 LBFGS steps Proposed step size: 0.0000095355 New energy: -10089.7042436339 LBFGS step = 0.000009535 Function value and RMS = -10089.7042436339 0.0000071316 after 8393 LBFGS steps Proposed step size: 0.0000012547 New energy: -10089.7042435827 LBFGS step = 0.000001255 Function value and RMS = -10089.7042435827 0.0000052545 after 8394 LBFGS steps Proposed step size: 0.0000094743 New energy: -10089.7042436190 LBFGS step = 0.000009474 Function value and RMS = -10089.7042436190 0.0000069111 after 8395 LBFGS steps Proposed step size: 0.0000185806 New energy: -10089.7042435668 LBFGS step = 0.000018581 Function value and RMS = -10089.7042435668 0.0000142031 after 8396 LBFGS steps Proposed step size: 0.0000175194 New energy: -10089.7042436050 LBFGS step = 0.000017519 Function value and RMS = -10089.7042436050 0.0000078620 after 8397 LBFGS steps Proposed step size: 0.0000167210 New energy: -10089.7042436022 LBFGS step = 0.000016721 Function value and RMS = -10089.7042436022 0.0000060446 after 8398 LBFGS steps Proposed step size: 0.0000189678 New energy: -10089.7042435566 LBFGS step = 0.000018968 Function value and RMS = -10089.7042435566 0.0000097383 after 8399 LBFGS steps Proposed step size: 0.0000173062 New energy: -10089.7042435668 LBFGS step = 0.000017306 Function value and RMS = -10089.7042435668 0.0000098235 after 8400 LBFGS steps Proposed step size: 0.0000071614 New energy: -10089.7042436218 LBFGS step = 0.000007161 Function value and RMS = -10089.7042436218 0.0000069872 after 8401 LBFGS steps Proposed step size: 0.0000179514 New energy: -10089.7042435715 LBFGS step = 0.000017951 Function value and RMS = -10089.7042435715 0.0000091545 after 8402 LBFGS steps Proposed step size: 0.0000117924 New energy: -10089.7042435957 LBFGS step = 0.000011792 Function value and RMS = -10089.7042435957 0.0000117617 after 8403 LBFGS steps Proposed step size: 0.0000065903 New energy: -10089.7042435743 LBFGS step = 0.000006590 Function value and RMS = -10089.7042435743 0.0000085639 after 8404 LBFGS steps Proposed step size: 0.0000318616 New energy: -10089.7042435873 LBFGS step = 0.000031862 Function value and RMS = -10089.7042435873 0.0000079861 after 8405 LBFGS steps Proposed step size: 0.0000141506 New energy: -10089.7042435966 LBFGS step = 0.000014151 Function value and RMS = -10089.7042435966 0.0000107864 after 8406 LBFGS steps Proposed step size: 0.0000100301 New energy: -10089.7042435920 LBFGS step = 0.000010030 Function value and RMS = -10089.7042435920 0.0000091398 after 8407 LBFGS steps Proposed step size: 0.0000427493 New energy: -10089.7042435613 LBFGS step = 0.000042749 Function value and RMS = -10089.7042435613 0.0000154659 after 8408 LBFGS steps Proposed step size: 0.0000145426 New energy: -10089.7042436013 LBFGS step = 0.000014543 Function value and RMS = -10089.7042436013 0.0000118073 after 8409 LBFGS steps Proposed step size: 0.0000053679 New energy: -10089.7042435696 LBFGS step = 0.000005368 Function value and RMS = -10089.7042435696 0.0000068066 after 8410 LBFGS steps Proposed step size: 0.0000041740 New energy: -10089.7042436320 LBFGS step = 0.000004174 Function value and RMS = -10089.7042436320 0.0000054740 after 8411 LBFGS steps Proposed step size: 0.0000152420 New energy: -10089.7042435426 LBFGS step = 0.000015242 Function value and RMS = -10089.7042435426 0.0000074602 after 8412 LBFGS steps Proposed step size: 0.0000296929 New energy: -10089.7042436292 LBFGS step = 0.000029693 Function value and RMS = -10089.7042436292 0.0000186961 after 8413 LBFGS steps Proposed step size: 0.0000132710 New energy: -10089.7042435817 LBFGS step = 0.000013271 Function value and RMS = -10089.7042435817 0.0000066862 after 8414 LBFGS steps Proposed step size: 0.0000075152 New energy: -10089.7042435715 LBFGS step = 0.000007515 Function value and RMS = -10089.7042435715 0.0000054517 after 8415 LBFGS steps Proposed step size: 0.0000120307 New energy: -10089.7042435566 LBFGS step = 0.000012031 Function value and RMS = -10089.7042435566 0.0000070623 after 8416 LBFGS steps Proposed step size: 0.0000201335 New energy: -10089.7042436143 LBFGS step = 0.000020133 Function value and RMS = -10089.7042436143 0.0000137861 after 8417 LBFGS steps Proposed step size: 0.0000122851 New energy: -10089.7042435976 LBFGS step = 0.000012285 Function value and RMS = -10089.7042435976 0.0000071680 after 8418 LBFGS steps Proposed step size: 0.0000073358 New energy: -10089.7042436218 LBFGS step = 0.000007336 Function value and RMS = -10089.7042436218 0.0000056239 after 8419 LBFGS steps Proposed step size: 0.0000109958 New energy: -10089.7042435491 LBFGS step = 0.000010996 Function value and RMS = -10089.7042435491 0.0000076306 after 8420 LBFGS steps Proposed step size: 0.0000196672 New energy: -10089.7042436572 LBFGS step = 0.000019667 Function value and RMS = -10089.7042436572 0.0000138638 after 8421 LBFGS steps Proposed step size: 0.0000079314 New energy: -10089.7042436162 LBFGS step = 0.000007931 Function value and RMS = -10089.7042436162 0.0000069801 after 8422 LBFGS steps Proposed step size: 0.0000110595 New energy: -10089.7042436088 LBFGS step = 0.000011060 Function value and RMS = -10089.7042436088 0.0000060591 after 8423 LBFGS steps Proposed step size: 0.0000108995 New energy: -10089.7042435864 LBFGS step = 0.000010900 Function value and RMS = -10089.7042435864 0.0000070071 after 8424 LBFGS steps Proposed step size: 0.0000235611 New energy: -10089.7042435957 LBFGS step = 0.000023561 Function value and RMS = -10089.7042435957 0.0000152258 after 8425 LBFGS steps Proposed step size: 0.0000114722 New energy: -10089.7042435827 LBFGS step = 0.000011472 Function value and RMS = -10089.7042435827 0.0000068606 after 8426 LBFGS steps Proposed step size: 0.0000043846 New energy: -10089.7042436143 LBFGS step = 0.000004385 Function value and RMS = -10089.7042436143 0.0000057570 after 8427 LBFGS steps Proposed step size: 0.0000090484 New energy: -10089.7042435594 LBFGS step = 0.000009048 Function value and RMS = -10089.7042435594 0.0000076388 after 8428 LBFGS steps Proposed step size: 0.0000190401 New energy: -10089.7042436050 LBFGS step = 0.000019040 Function value and RMS = -10089.7042436050 0.0000149491 after 8429 LBFGS steps Proposed step size: 0.0000078018 New energy: -10089.7042436022 LBFGS step = 0.000007802 Function value and RMS = -10089.7042436022 0.0000077892 after 8430 LBFGS steps Proposed step size: 0.0000145466 New energy: -10089.7042436823 LBFGS step = 0.000014547 Function value and RMS = -10089.7042436823 0.0000062518 after 8431 LBFGS steps Proposed step size: 0.0000128538 New energy: -10089.7042435696 LBFGS step = 0.000012854 Function value and RMS = -10089.7042435696 0.0000072039 after 8432 LBFGS steps Proposed step size: 0.0000269462 New energy: -10089.7042435659 LBFGS step = 0.000026946 Function value and RMS = -10089.7042435659 0.0000115120 after 8433 LBFGS steps Proposed step size: 0.0000340292 New energy: -10089.7042436078 LBFGS step = 0.000034029 Function value and RMS = -10089.7042436078 0.0000115120 after 8434 LBFGS steps Proposed step size: 0.0000044984 New energy: -10089.7042436097 LBFGS step = 0.000004498 Function value and RMS = -10089.7042436097 0.0000056481 after 8435 LBFGS steps Proposed step size: 0.0000009173 New energy: -10089.7042435752 LBFGS step = 0.000000917 Function value and RMS = -10089.7042435752 0.0000062548 after 8436 LBFGS steps Proposed step size: 0.0000089518 New energy: -10089.7042436153 LBFGS step = 0.000008952 Function value and RMS = -10089.7042436153 0.0000076943 after 8437 LBFGS steps Proposed step size: 0.0000310680 New energy: -10089.7042436330 LBFGS step = 0.000031068 Function value and RMS = -10089.7042436330 0.0000184906 after 8438 LBFGS steps Proposed step size: 0.0000115499 New energy: -10089.7042435883 LBFGS step = 0.000011550 Function value and RMS = -10089.7042435883 0.0000065323 after 8439 LBFGS steps Proposed step size: 0.0000087992 New energy: -10089.7042436395 LBFGS step = 0.000008799 Function value and RMS = -10089.7042436395 0.0000059517 after 8440 LBFGS steps Proposed step size: 0.0000170408 New energy: -10089.7042435780 LBFGS step = 0.000017041 Function value and RMS = -10089.7042435780 0.0000076642 after 8441 LBFGS steps Proposed step size: 0.0000251360 New energy: -10089.7042436237 LBFGS step = 0.000025136 Function value and RMS = -10089.7042436237 0.0000129194 after 8442 LBFGS steps Proposed step size: 0.0000207677 New energy: -10089.7042436050 LBFGS step = 0.000020768 Function value and RMS = -10089.7042436050 0.0000075691 after 8443 LBFGS steps Proposed step size: 0.0000045164 New energy: -10089.7042435724 LBFGS step = 0.000004516 Function value and RMS = -10089.7042435724 0.0000057151 after 8444 LBFGS steps Proposed step size: 0.0000073452 New energy: -10089.7042435706 LBFGS step = 0.000007345 Function value and RMS = -10089.7042435706 0.0000090895 after 8445 LBFGS steps Proposed step size: 0.0000105705 New energy: -10089.7042436367 LBFGS step = 0.000010570 Function value and RMS = -10089.7042436367 0.0000094400 after 8446 LBFGS steps Proposed step size: 0.0000127805 New energy: -10089.7042436237 LBFGS step = 0.000012780 Function value and RMS = -10089.7042436237 0.0000075782 after 8447 LBFGS steps Proposed step size: 0.0000326298 New energy: -10089.7042436842 LBFGS step = 0.000032630 Function value and RMS = -10089.7042436842 0.0000111327 after 8448 LBFGS steps Proposed step size: 0.0000199069 New energy: -10089.7042436264 LBFGS step = 0.000019907 Function value and RMS = -10089.7042436264 0.0000097872 after 8449 LBFGS steps Proposed step size: 0.0000003937 New energy: -10089.7042435855 LBFGS step = 0.000000394 Function value and RMS = -10089.7042435855 0.0000070112 after 8450 LBFGS steps Proposed step size: 0.0000090705 New energy: -10089.7042436134 LBFGS step = 0.000009071 Function value and RMS = -10089.7042436134 0.0000062292 after 8451 LBFGS steps Proposed step size: 0.0000125204 New energy: -10089.7042436153 LBFGS step = 0.000012520 Function value and RMS = -10089.7042436153 0.0000092757 after 8452 LBFGS steps Proposed step size: 0.0000157456 New energy: -10089.7042436441 LBFGS step = 0.000015746 Function value and RMS = -10089.7042436441 0.0000077544 after 8453 LBFGS steps Proposed step size: 0.0000363579 New energy: -10089.7042436553 LBFGS step = 0.000036358 Function value and RMS = -10089.7042436553 0.0000159024 after 8454 LBFGS steps Proposed step size: 0.0000184406 New energy: -10089.7042435668 LBFGS step = 0.000018441 Function value and RMS = -10089.7042435668 0.0000067053 after 8455 LBFGS steps Proposed step size: 0.0000023156 New energy: -10089.7042436134 LBFGS step = 0.000002316 Function value and RMS = -10089.7042436134 0.0000058589 after 8456 LBFGS steps Proposed step size: 0.0000093938 New energy: -10089.7042435938 LBFGS step = 0.000009394 Function value and RMS = -10089.7042435938 0.0000107292 after 8457 LBFGS steps Proposed step size: 0.0000258329 New energy: -10089.7042436553 LBFGS step = 0.000025833 Function value and RMS = -10089.7042436553 0.0000133364 after 8458 LBFGS steps Proposed step size: 0.0000032121 New energy: -10089.7042436078 LBFGS step = 0.000003212 Function value and RMS = -10089.7042436078 0.0000063155 after 8459 LBFGS steps Proposed step size: 0.0000134227 New energy: -10089.7042436423 LBFGS step = 0.000013423 Function value and RMS = -10089.7042436423 0.0000052675 after 8460 LBFGS steps Proposed step size: 0.0000181123 New energy: -10089.7042435482 LBFGS step = 0.000018112 Function value and RMS = -10089.7042435482 0.0000069698 after 8461 LBFGS steps Proposed step size: 0.0000307570 New energy: -10089.7042435724 LBFGS step = 0.000030757 Function value and RMS = -10089.7042435724 0.0000168613 after 8462 LBFGS steps Proposed step size: 0.0000134934 New energy: -10089.7042435613 LBFGS step = 0.000013493 Function value and RMS = -10089.7042435613 0.0000067115 after 8463 LBFGS steps Proposed step size: 0.0000024830 New energy: -10089.7042436590 LBFGS step = 0.000002483 Function value and RMS = -10089.7042436590 0.0000053853 after 8464 LBFGS steps Proposed step size: 0.0000064740 New energy: -10089.7042435920 LBFGS step = 0.000006474 Function value and RMS = -10089.7042435920 0.0000065634 after 8465 LBFGS steps Proposed step size: 0.0000183346 New energy: -10089.7042436069 LBFGS step = 0.000018335 Function value and RMS = -10089.7042436069 0.0000116595 after 8466 LBFGS steps Proposed step size: 0.0000196720 New energy: -10089.7042436590 LBFGS step = 0.000019672 Function value and RMS = -10089.7042436590 0.0000070708 after 8467 LBFGS steps Proposed step size: 0.0000151993 New energy: -10089.7042436441 LBFGS step = 0.000015199 Function value and RMS = -10089.7042436441 0.0000057675 after 8468 LBFGS steps Proposed step size: 0.0000260765 New energy: -10089.7042435911 LBFGS step = 0.000026076 Function value and RMS = -10089.7042435911 0.0000102651 after 8469 LBFGS steps Proposed step size: 0.0000182302 New energy: -10089.7042435966 LBFGS step = 0.000018230 Function value and RMS = -10089.7042435966 0.0000102815 after 8470 LBFGS steps Proposed step size: 0.0000047509 New energy: -10089.7042435715 LBFGS step = 0.000004751 Function value and RMS = -10089.7042435715 0.0000073429 after 8471 LBFGS steps Proposed step size: 0.0000165103 New energy: -10089.7042436237 LBFGS step = 0.000016510 Function value and RMS = -10089.7042436237 0.0000084659 after 8472 LBFGS steps Proposed step size: 0.0000141105 New energy: -10089.7042435901 LBFGS step = 0.000014111 Function value and RMS = -10089.7042435901 0.0000101786 after 8473 LBFGS steps Proposed step size: 0.0000091327 New energy: -10089.7042436497 LBFGS step = 0.000009133 Function value and RMS = -10089.7042436497 0.0000083398 after 8474 LBFGS steps Proposed step size: 0.0000452817 New energy: -10089.7042436218 LBFGS step = 0.000045282 Function value and RMS = -10089.7042436218 0.0000120462 after 8475 LBFGS steps Proposed step size: 0.0000175153 New energy: -10089.7042436106 LBFGS step = 0.000017515 Function value and RMS = -10089.7042436106 0.0000129029 after 8476 LBFGS steps Proposed step size: 0.0000034091 New energy: -10089.7042436684 LBFGS step = 0.000003409 Function value and RMS = -10089.7042436684 0.0000072034 after 8477 LBFGS steps Proposed step size: 0.0000045384 New energy: -10089.7042435883 LBFGS step = 0.000004538 Function value and RMS = -10089.7042435883 0.0000053793 after 8478 LBFGS steps Proposed step size: 0.0000147095 New energy: -10089.7042436088 LBFGS step = 0.000014709 Function value and RMS = -10089.7042436088 0.0000077996 after 8479 LBFGS steps Proposed step size: 0.0000254374 New energy: -10089.7042436404 LBFGS step = 0.000025437 Function value and RMS = -10089.7042436404 0.0000082658 after 8480 LBFGS steps Proposed step size: 0.0000670303 New energy: -10089.7042436069 LBFGS step = 0.000067030 Function value and RMS = -10089.7042436069 0.0000472283 after 8481 LBFGS steps Proposed step size: 0.0000198338 New energy: -10089.7042436935 LBFGS step = 0.000019834 Function value and RMS = -10089.7042436935 0.0000067718 after 8482 LBFGS steps Proposed step size: 0.0000016026 New energy: -10089.7042436479 LBFGS step = 0.000001603 Function value and RMS = -10089.7042436479 0.0000051975 after 8483 LBFGS steps Proposed step size: 0.0000177428 New energy: -10089.7042436525 LBFGS step = 0.000017743 Function value and RMS = -10089.7042436525 0.0000064301 after 8484 LBFGS steps Proposed step size: 0.0000195685 New energy: -10089.7042436572 LBFGS step = 0.000019568 Function value and RMS = -10089.7042436572 0.0000077794 after 8485 LBFGS steps Proposed step size: 0.0000574108 New energy: -10089.7042436274 LBFGS step = 0.000057411 Function value and RMS = -10089.7042436274 0.0000230805 after 8486 LBFGS steps Proposed step size: 0.0000087816 New energy: -10089.7042435687 LBFGS step = 0.000008782 Function value and RMS = -10089.7042435687 0.0000060755 after 8487 LBFGS steps Proposed step size: 0.0000008168 New energy: -10089.7042435789 LBFGS step = 0.000000817 Function value and RMS = -10089.7042435789 0.0000055762 after 8488 LBFGS steps Proposed step size: 0.0000112795 New energy: -10089.7042436218 LBFGS step = 0.000011280 Function value and RMS = -10089.7042436218 0.0000077752 after 8489 LBFGS steps Proposed step size: 0.0000286076 New energy: -10089.7042436665 LBFGS step = 0.000028608 Function value and RMS = -10089.7042436665 0.0000199934 after 8490 LBFGS steps Proposed step size: 0.0000083273 New energy: -10089.7042436507 LBFGS step = 0.000008327 Function value and RMS = -10089.7042436507 0.0000074618 after 8491 LBFGS steps Proposed step size: 0.0000124655 New energy: -10089.7042436479 LBFGS step = 0.000012465 Function value and RMS = -10089.7042436479 0.0000055421 after 8492 LBFGS steps Proposed step size: 0.0000192780 New energy: -10089.7042436646 LBFGS step = 0.000019278 Function value and RMS = -10089.7042436646 0.0000071881 after 8493 LBFGS steps Proposed step size: 0.0000262116 New energy: -10089.7042436330 LBFGS step = 0.000026212 Function value and RMS = -10089.7042436330 0.0000084843 after 8494 LBFGS steps Proposed step size: 0.0000570404 New energy: -10089.7042435808 LBFGS step = 0.000057040 Function value and RMS = -10089.7042435808 0.0000317262 after 8495 LBFGS steps Proposed step size: 0.0000137837 New energy: -10089.7042435799 LBFGS step = 0.000013784 Function value and RMS = -10089.7042435799 0.0000070418 after 8496 LBFGS steps Proposed step size: 0.0000033569 New energy: -10089.7042435762 LBFGS step = 0.000003357 Function value and RMS = -10089.7042435762 0.0000053896 after 8497 LBFGS steps Proposed step size: 0.0000054881 New energy: -10089.7042436050 LBFGS step = 0.000005488 Function value and RMS = -10089.7042436050 0.0000074227 after 8498 LBFGS steps Proposed step size: 0.0000187587 New energy: -10089.7042435715 LBFGS step = 0.000018759 Function value and RMS = -10089.7042435715 0.0000087901 after 8499 LBFGS steps Proposed step size: 0.0000615501 New energy: -10089.7042436209 LBFGS step = 0.000061550 Function value and RMS = -10089.7042436209 0.0000360777 after 8500 LBFGS steps Proposed step size: 0.0000009203 New energy: -10089.7042436255 LBFGS step = 0.000000920 Function value and RMS = -10089.7042436255 0.0000079779 after 8501 LBFGS steps Proposed step size: 0.0000081855 New energy: -10089.7042436656 LBFGS step = 0.000008185 Function value and RMS = -10089.7042436656 0.0000055837 after 8502 LBFGS steps Proposed step size: 0.0000270656 New energy: -10089.7042436767 LBFGS step = 0.000027066 Function value and RMS = -10089.7042436767 0.0000073699 after 8503 LBFGS steps Proposed step size: 0.0000263069 New energy: -10089.7042435724 LBFGS step = 0.000026307 Function value and RMS = -10089.7042435724 0.0000081778 after 8504 LBFGS steps Proposed step size: 0.0000673789 New energy: -10089.7042436469 LBFGS step = 0.000067379 Function value and RMS = -10089.7042436469 0.0000358836 after 8505 LBFGS steps Proposed step size: 0.0000216127 New energy: -10089.7042436246 LBFGS step = 0.000021613 Function value and RMS = -10089.7042436246 0.0000068284 after 8506 LBFGS steps Proposed step size: 0.0000027863 New energy: -10089.7042436032 LBFGS step = 0.000002786 Function value and RMS = -10089.7042436032 0.0000051557 after 8507 LBFGS steps Proposed step size: 0.0000080787 New energy: -10089.7042436246 LBFGS step = 0.000008079 Function value and RMS = -10089.7042436246 0.0000072700 after 8508 LBFGS steps Proposed step size: 0.0000197007 New energy: -10089.7042436022 LBFGS step = 0.000019701 Function value and RMS = -10089.7042436022 0.0000102296 after 8509 LBFGS steps Proposed step size: 0.0000477857 New energy: -10089.7042435668 LBFGS step = 0.000047786 Function value and RMS = -10089.7042435668 0.0000101699 after 8510 LBFGS steps Proposed step size: 0.0000246703 New energy: -10089.7042435966 LBFGS step = 0.000024670 Function value and RMS = -10089.7042435966 0.0000074235 after 8511 LBFGS steps Proposed step size: 0.0000282777 New energy: -10089.7042436320 LBFGS step = 0.000028278 Function value and RMS = -10089.7042436320 0.0000085033 after 8512 LBFGS steps Proposed step size: 0.0000181373 New energy: -10089.7042436469 LBFGS step = 0.000018137 Function value and RMS = -10089.7042436469 0.0000102869 after 8513 LBFGS steps Proposed step size: 0.0000166113 New energy: -10089.7042436069 LBFGS step = 0.000016611 Function value and RMS = -10089.7042436069 0.0000077339 after 8514 LBFGS steps Proposed step size: 0.0000241830 New energy: -10089.7042435650 LBFGS step = 0.000024183 Function value and RMS = -10089.7042435650 0.0000117081 after 8515 LBFGS steps Proposed step size: 0.0000115542 New energy: -10089.7042436525 LBFGS step = 0.000011554 Function value and RMS = -10089.7042436525 0.0000088272 after 8516 LBFGS steps Proposed step size: 0.0000105959 New energy: -10089.7042436721 LBFGS step = 0.000010596 Function value and RMS = -10089.7042436721 0.0000081277 after 8517 LBFGS steps Proposed step size: 0.0000363850 New energy: -10089.7042436693 LBFGS step = 0.000036385 Function value and RMS = -10089.7042436693 0.0000140626 after 8518 LBFGS steps Proposed step size: 0.0000253004 New energy: -10089.7042436497 LBFGS step = 0.000025300 Function value and RMS = -10089.7042436497 0.0000090751 after 8519 LBFGS steps Proposed step size: 0.0000084185 New energy: -10089.7042436944 LBFGS step = 0.000008418 Function value and RMS = -10089.7042436944 0.0000076441 after 8520 LBFGS steps Proposed step size: 0.0000289740 New energy: -10089.7042436618 LBFGS step = 0.000028974 Function value and RMS = -10089.7042436618 0.0000103587 after 8521 LBFGS steps Proposed step size: 0.0000235863 New energy: -10089.7042436404 LBFGS step = 0.000023586 Function value and RMS = -10089.7042436404 0.0000144490 after 8522 LBFGS steps Proposed step size: 0.0000007096 New energy: -10089.7042436143 LBFGS step = 0.000000710 Function value and RMS = -10089.7042436143 0.0000082418 after 8523 LBFGS steps Proposed step size: 0.0000102129 New energy: -10089.7042436358 LBFGS step = 0.000010213 Function value and RMS = -10089.7042436358 0.0000066195 after 8524 LBFGS steps Proposed step size: 0.0000133926 New energy: -10089.7042436060 LBFGS step = 0.000013393 Function value and RMS = -10089.7042436060 0.0000076118 after 8525 LBFGS steps Proposed step size: 0.0000375639 New energy: -10089.7042436246 LBFGS step = 0.000037564 Function value and RMS = -10089.7042436246 0.0000192646 after 8526 LBFGS steps Proposed step size: 0.0000298513 New energy: -10089.7042435873 LBFGS step = 0.000029851 Function value and RMS = -10089.7042435873 0.0000071671 after 8527 LBFGS steps Proposed step size: 0.0000037682 New energy: -10089.7042435883 LBFGS step = 0.000003768 Function value and RMS = -10089.7042435883 0.0000057634 after 8528 LBFGS steps Proposed step size: 0.0000132653 New energy: -10089.7042435985 LBFGS step = 0.000013265 Function value and RMS = -10089.7042435985 0.0000080981 after 8529 LBFGS steps Proposed step size: 0.0000302651 New energy: -10089.7042436870 LBFGS step = 0.000030265 Function value and RMS = -10089.7042436870 0.0000178654 after 8530 LBFGS steps Proposed step size: 0.0000025737 New energy: -10089.7042435911 LBFGS step = 0.000002574 Function value and RMS = -10089.7042435911 0.0000084177 after 8531 LBFGS steps Proposed step size: 0.0000123721 New energy: -10089.7042436255 LBFGS step = 0.000012372 Function value and RMS = -10089.7042436255 0.0000061722 after 8532 LBFGS steps Proposed step size: 0.0000171399 New energy: -10089.7042436544 LBFGS step = 0.000017140 Function value and RMS = -10089.7042436544 0.0000076186 after 8533 LBFGS steps Proposed step size: 0.0000293527 New energy: -10089.7042436171 LBFGS step = 0.000029353 Function value and RMS = -10089.7042436171 0.0000083764 after 8534 LBFGS steps Proposed step size: 0.0000581989 New energy: -10089.7042436395 LBFGS step = 0.000058199 Function value and RMS = -10089.7042436395 0.0000376062 after 8535 LBFGS steps Proposed step size: 0.0000083150 New energy: -10089.7042435808 LBFGS step = 0.000008315 Function value and RMS = -10089.7042435808 0.0000074111 after 8536 LBFGS steps Proposed step size: 0.0000012500 New energy: -10089.7042436199 LBFGS step = 0.000001250 Function value and RMS = -10089.7042436199 0.0000053686 after 8537 LBFGS steps Proposed step size: 0.0000108137 New energy: -10089.7042436749 LBFGS step = 0.000010814 Function value and RMS = -10089.7042436749 0.0000071194 after 8538 LBFGS steps Proposed step size: 0.0000171137 New energy: -10089.7042435994 LBFGS step = 0.000017114 Function value and RMS = -10089.7042435994 0.0000109121 after 8539 LBFGS steps Proposed step size: 0.0000336860 New energy: -10089.7042436209 LBFGS step = 0.000033686 Function value and RMS = -10089.7042436209 0.0000095520 after 8540 LBFGS steps Proposed step size: 0.0000117368 New energy: -10089.7042436162 LBFGS step = 0.000011737 Function value and RMS = -10089.7042436162 0.0000070400 after 8541 LBFGS steps Proposed step size: 0.0000206442 New energy: -10089.7042436162 LBFGS step = 0.000020644 Function value and RMS = -10089.7042436162 0.0000083586 after 8542 LBFGS steps Proposed step size: 0.0000142234 New energy: -10089.7042436171 LBFGS step = 0.000014223 Function value and RMS = -10089.7042436171 0.0000106048 after 8543 LBFGS steps Proposed step size: 0.0000176490 New energy: -10089.7042436609 LBFGS step = 0.000017649 Function value and RMS = -10089.7042436609 0.0000079986 after 8544 LBFGS steps Proposed step size: 0.0000212811 New energy: -10089.7042437019 LBFGS step = 0.000021281 Function value and RMS = -10089.7042437019 0.0000103195 after 8545 LBFGS steps Proposed step size: 0.0000100076 New energy: -10089.7042436516 LBFGS step = 0.000010008 Function value and RMS = -10089.7042436516 0.0000077885 after 8546 LBFGS steps Proposed step size: 0.0000095500 New energy: -10089.7042436572 LBFGS step = 0.000009550 Function value and RMS = -10089.7042436572 0.0000076613 after 8547 LBFGS steps Proposed step size: 0.0000267765 New energy: -10089.7042436078 LBFGS step = 0.000026776 Function value and RMS = -10089.7042436078 0.0000144661 after 8548 LBFGS steps Proposed step size: 0.0000158799 New energy: -10089.7042436814 LBFGS step = 0.000015880 Function value and RMS = -10089.7042436814 0.0000069406 after 8549 LBFGS steps Proposed step size: 0.0000094087 New energy: -10089.7042436274 LBFGS step = 0.000009409 Function value and RMS = -10089.7042436274 0.0000067036 after 8550 LBFGS steps Proposed step size: 0.0000254090 New energy: -10089.7042437047 LBFGS step = 0.000025409 Function value and RMS = -10089.7042437047 0.0000083046 after 8551 LBFGS steps Proposed step size: 0.0000372358 New energy: -10089.7042436497 LBFGS step = 0.000037236 Function value and RMS = -10089.7042436497 0.0000209962 after 8552 LBFGS steps Proposed step size: 0.0000027576 New energy: -10089.7042436646 LBFGS step = 0.000002758 Function value and RMS = -10089.7042436646 0.0000084444 after 8553 LBFGS steps Proposed step size: 0.0000066874 New energy: -10089.7042436451 LBFGS step = 0.000006687 Function value and RMS = -10089.7042436451 0.0000057665 after 8554 LBFGS steps Proposed step size: 0.0000151927 New energy: -10089.7042435752 LBFGS step = 0.000015193 Function value and RMS = -10089.7042435752 0.0000075740 after 8555 LBFGS steps Proposed step size: 0.0000254325 New energy: -10089.7042436646 LBFGS step = 0.000025432 Function value and RMS = -10089.7042436646 0.0000081647 after 8556 LBFGS steps Proposed step size: 0.0000583223 New energy: -10089.7042436013 LBFGS step = 0.000058322 Function value and RMS = -10089.7042436013 0.0000344429 after 8557 LBFGS steps Proposed step size: 0.0000028871 New energy: -10089.7042435976 LBFGS step = 0.000002887 Function value and RMS = -10089.7042435976 0.0000070320 after 8558 LBFGS steps Proposed step size: 0.0000026211 New energy: -10089.7042436702 LBFGS step = 0.000002621 Function value and RMS = -10089.7042436702 0.0000049828 after 8559 LBFGS steps Proposed step size: 0.0000170436 New energy: -10089.7042436544 LBFGS step = 0.000017044 Function value and RMS = -10089.7042436544 0.0000065439 after 8560 LBFGS steps Proposed step size: 0.0000223509 New energy: -10089.7042436376 LBFGS step = 0.000022351 Function value and RMS = -10089.7042436376 0.0000083198 after 8561 LBFGS steps Proposed step size: 0.0000541539 New energy: -10089.7042437047 LBFGS step = 0.000054154 Function value and RMS = -10089.7042437047 0.0000169130 after 8562 LBFGS steps Proposed step size: 0.0000043974 New energy: -10089.7042436358 LBFGS step = 0.000004397 Function value and RMS = -10089.7042436358 0.0000057917 after 8563 LBFGS steps Proposed step size: 0.0000006152 New energy: -10089.7042436581 LBFGS step = 0.000000615 Function value and RMS = -10089.7042436581 0.0000059434 after 8564 LBFGS steps Proposed step size: 0.0000084164 New energy: -10089.7042435994 LBFGS step = 0.000008416 Function value and RMS = -10089.7042435994 0.0000073629 after 8565 LBFGS steps Proposed step size: 0.0000285204 New energy: -10089.7042437037 LBFGS step = 0.000028520 Function value and RMS = -10089.7042437037 0.0000226301 after 8566 LBFGS steps Proposed step size: 0.0000057713 New energy: -10089.7042436590 LBFGS step = 0.000005771 Function value and RMS = -10089.7042436590 0.0000071000 after 8567 LBFGS steps Proposed step size: 0.0000084268 New energy: -10089.7042436423 LBFGS step = 0.000008427 Function value and RMS = -10089.7042436423 0.0000049829 after 8568 LBFGS steps Proposed step size: 0.0000171507 New energy: -10089.7042436553 LBFGS step = 0.000017151 Function value and RMS = -10089.7042436553 0.0000064154 after 8569 LBFGS steps Proposed step size: 0.0000196751 New energy: -10089.7042436628 LBFGS step = 0.000019675 Function value and RMS = -10089.7042436628 0.0000076147 after 8570 LBFGS steps Proposed step size: 0.0000475729 New energy: -10089.7042436125 LBFGS step = 0.000047573 Function value and RMS = -10089.7042436125 0.0000272335 after 8571 LBFGS steps Proposed step size: 0.0000120214 New energy: -10089.7042435994 LBFGS step = 0.000012021 Function value and RMS = -10089.7042435994 0.0000060475 after 8572 LBFGS steps Proposed step size: 0.0000034518 New energy: -10089.7042435994 LBFGS step = 0.000003452 Function value and RMS = -10089.7042435994 0.0000048022 after 8573 LBFGS steps Proposed step size: 0.0000040327 New energy: -10089.7042436013 LBFGS step = 0.000004033 Function value and RMS = -10089.7042436013 0.0000063389 after 8574 LBFGS steps Proposed step size: 0.0000159828 New energy: -10089.7042435929 LBFGS step = 0.000015983 Function value and RMS = -10089.7042435929 0.0000079243 after 8575 LBFGS steps Proposed step size: 0.0000475546 New energy: -10089.7042436348 LBFGS step = 0.000047555 Function value and RMS = -10089.7042436348 0.0000251989 after 8576 LBFGS steps Proposed step size: 0.0000010113 New energy: -10089.7042435976 LBFGS step = 0.000001011 Function value and RMS = -10089.7042435976 0.0000060915 after 8577 LBFGS steps Proposed step size: 0.0000057067 New energy: -10089.7042436954 LBFGS step = 0.000005707 Function value and RMS = -10089.7042436954 0.0000050608 after 8578 LBFGS steps Proposed step size: 0.0000169429 New energy: -10089.7042436637 LBFGS step = 0.000016943 Function value and RMS = -10089.7042436637 0.0000067074 after 8579 LBFGS steps Proposed step size: 0.0000202462 New energy: -10089.7042436432 LBFGS step = 0.000020246 Function value and RMS = -10089.7042436432 0.0000078905 after 8580 LBFGS steps Proposed step size: 0.0000484031 New energy: -10089.7042436590 LBFGS step = 0.000048403 Function value and RMS = -10089.7042436590 0.0000290774 after 8581 LBFGS steps Proposed step size: 0.0000149922 New energy: -10089.7042435957 LBFGS step = 0.000014992 Function value and RMS = -10089.7042435957 0.0000058615 after 8582 LBFGS steps Proposed step size: 0.0000021472 New energy: -10089.7042436106 LBFGS step = 0.000002147 Function value and RMS = -10089.7042436106 0.0000047590 after 8583 LBFGS steps Proposed step size: 0.0000062873 New energy: -10089.7042436330 LBFGS step = 0.000006287 Function value and RMS = -10089.7042436330 0.0000067360 after 8584 LBFGS steps Proposed step size: 0.0000168480 New energy: -10089.7042436115 LBFGS step = 0.000016848 Function value and RMS = -10089.7042436115 0.0000090914 after 8585 LBFGS steps Proposed step size: 0.0000428060 New energy: -10089.7042436264 LBFGS step = 0.000042806 Function value and RMS = -10089.7042436264 0.0000120210 after 8586 LBFGS steps Proposed step size: 0.0000085502 New energy: -10089.7042436432 LBFGS step = 0.000008550 Function value and RMS = -10089.7042436432 0.0000057723 after 8587 LBFGS steps Proposed step size: 0.0000109554 New energy: -10089.7042436022 LBFGS step = 0.000010955 Function value and RMS = -10089.7042436022 0.0000068816 after 8588 LBFGS steps Proposed step size: 0.0000139014 New energy: -10089.7042436060 LBFGS step = 0.000013901 Function value and RMS = -10089.7042436060 0.0000083262 after 8589 LBFGS steps Proposed step size: 0.0000334816 New energy: -10089.7042436674 LBFGS step = 0.000033482 Function value and RMS = -10089.7042436674 0.0000193661 after 8590 LBFGS steps Proposed step size: 0.0000063680 New energy: -10089.7042435817 LBFGS step = 0.000006368 Function value and RMS = -10089.7042435817 0.0000066727 after 8591 LBFGS steps Proposed step size: 0.0000027136 New energy: -10089.7042436618 LBFGS step = 0.000002714 Function value and RMS = -10089.7042436618 0.0000052335 after 8592 LBFGS steps Proposed step size: 0.0000086529 New energy: -10089.7042436507 LBFGS step = 0.000008653 Function value and RMS = -10089.7042436507 0.0000068487 after 8593 LBFGS steps Proposed step size: 0.0000177667 New energy: -10089.7042436302 LBFGS step = 0.000017767 Function value and RMS = -10089.7042436302 0.0000078444 after 8594 LBFGS steps Proposed step size: 0.0000495379 New energy: -10089.7042436767 LBFGS step = 0.000049538 Function value and RMS = -10089.7042436767 0.0000263128 after 8595 LBFGS steps Proposed step size: 0.0000047171 New energy: -10089.7042436665 LBFGS step = 0.000004717 Function value and RMS = -10089.7042436665 0.0000065322 after 8596 LBFGS steps Proposed step size: 0.0000031739 New energy: -10089.7042436395 LBFGS step = 0.000003174 Function value and RMS = -10089.7042436395 0.0000048280 after 8597 LBFGS steps Proposed step size: 0.0000131639 New energy: -10089.7042436916 LBFGS step = 0.000013164 Function value and RMS = -10089.7042436916 0.0000068493 after 8598 LBFGS steps Proposed step size: 0.0000206514 New energy: -10089.7042436497 LBFGS step = 0.000020651 Function value and RMS = -10089.7042436497 0.0000081413 after 8599 LBFGS steps Proposed step size: 0.0000545024 New energy: -10089.7042436721 LBFGS step = 0.000054502 Function value and RMS = -10089.7042436721 0.0000294339 after 8600 LBFGS steps Proposed step size: 0.0000067012 New energy: -10089.7042436749 LBFGS step = 0.000006701 Function value and RMS = -10089.7042436749 0.0000068768 after 8601 LBFGS steps Proposed step size: 0.0000019662 New energy: -10089.7042436348 LBFGS step = 0.000001966 Function value and RMS = -10089.7042436348 0.0000049385 after 8602 LBFGS steps Proposed step size: 0.0000133499 New energy: -10089.7042437121 LBFGS step = 0.000013350 Function value and RMS = -10089.7042437121 0.0000067220 after 8603 LBFGS steps Proposed step size: 0.0000181467 New energy: -10089.7042436795 LBFGS step = 0.000018147 Function value and RMS = -10089.7042436795 0.0000077546 after 8604 LBFGS steps Proposed step size: 0.0000546792 New energy: -10089.7042435864 LBFGS step = 0.000054679 Function value and RMS = -10089.7042435864 0.0000253526 after 8605 LBFGS steps Proposed step size: 0.0000067587 New energy: -10089.7042436190 LBFGS step = 0.000006759 Function value and RMS = -10089.7042436190 0.0000061756 after 8606 LBFGS steps Proposed step size: 0.0000004787 New energy: -10089.7042436404 LBFGS step = 0.000000479 Function value and RMS = -10089.7042436404 0.0000049325 after 8607 LBFGS steps Proposed step size: 0.0000096281 New energy: -10089.7042436078 LBFGS step = 0.000009628 Function value and RMS = -10089.7042436078 0.0000066964 after 8608 LBFGS steps Proposed step size: 0.0000207790 New energy: -10089.7042435836 LBFGS step = 0.000020779 Function value and RMS = -10089.7042435836 0.0000077817 after 8609 LBFGS steps Proposed step size: 0.0000487513 New energy: -10089.7042435873 LBFGS step = 0.000048751 Function value and RMS = -10089.7042435873 0.0000278812 after 8610 LBFGS steps Proposed step size: 0.0000087723 New energy: -10089.7042436451 LBFGS step = 0.000008772 Function value and RMS = -10089.7042436451 0.0000062075 after 8611 LBFGS steps Proposed step size: 0.0000035028 New energy: -10089.7042436432 LBFGS step = 0.000003503 Function value and RMS = -10089.7042436432 0.0000047776 after 8612 LBFGS steps Proposed step size: 0.0000162258 New energy: -10089.7042436581 LBFGS step = 0.000016226 Function value and RMS = -10089.7042436581 0.0000066172 after 8613 LBFGS steps Proposed step size: 0.0000199932 New energy: -10089.7042437010 LBFGS step = 0.000019993 Function value and RMS = -10089.7042437010 0.0000085457 after 8614 LBFGS steps Proposed step size: 0.0000484588 New energy: -10089.7042436022 LBFGS step = 0.000048459 Function value and RMS = -10089.7042436022 0.0000162641 after 8615 LBFGS steps Proposed step size: 0.0000049261 New energy: -10089.7042436432 LBFGS step = 0.000004926 Function value and RMS = -10089.7042436432 0.0000053878 after 8616 LBFGS steps Proposed step size: 0.0000016366 New energy: -10089.7042436041 LBFGS step = 0.000001637 Function value and RMS = -10089.7042436041 0.0000054256 after 8617 LBFGS steps Proposed step size: 0.0000077433 New energy: -10089.7042435845 LBFGS step = 0.000007743 Function value and RMS = -10089.7042435845 0.0000071158 after 8618 LBFGS steps Proposed step size: 0.0000215665 New energy: -10089.7042436851 LBFGS step = 0.000021567 Function value and RMS = -10089.7042436851 0.0000127641 after 8619 LBFGS steps Proposed step size: 0.0000229200 New energy: -10089.7042436488 LBFGS step = 0.000022920 Function value and RMS = -10089.7042436488 0.0000068140 after 8620 LBFGS steps Proposed step size: 0.0000099494 New energy: -10089.7042436348 LBFGS step = 0.000009949 Function value and RMS = -10089.7042436348 0.0000050865 after 8621 LBFGS steps Proposed step size: 0.0000173422 New energy: -10089.7042436460 LBFGS step = 0.000017342 Function value and RMS = -10089.7042436460 0.0000070542 after 8622 LBFGS steps Proposed step size: 0.0000169933 New energy: -10089.7042436004 LBFGS step = 0.000016993 Function value and RMS = -10089.7042436004 0.0000116823 after 8623 LBFGS steps Proposed step size: 0.0000069444 New energy: -10089.7042436451 LBFGS step = 0.000006944 Function value and RMS = -10089.7042436451 0.0000073458 after 8624 LBFGS steps Proposed step size: 0.0000105841 New energy: -10089.7042435827 LBFGS step = 0.000010584 Function value and RMS = -10089.7042435827 0.0000055049 after 8625 LBFGS steps Proposed step size: 0.0000082658 New energy: -10089.7042435715 LBFGS step = 0.000008266 Function value and RMS = -10089.7042435715 0.0000065063 after 8626 LBFGS steps Proposed step size: 0.0000242803 New energy: -10089.7042436851 LBFGS step = 0.000024280 Function value and RMS = -10089.7042436851 0.0000110687 after 8627 LBFGS steps Proposed step size: 0.0000129451 New energy: -10089.7042436302 LBFGS step = 0.000012945 Function value and RMS = -10089.7042436302 0.0000065160 after 8628 LBFGS steps Proposed step size: 0.0000056654 New energy: -10089.7042436367 LBFGS step = 0.000005665 Function value and RMS = -10089.7042436367 0.0000055947 after 8629 LBFGS steps Proposed step size: 0.0000121507 New energy: -10089.7042436404 LBFGS step = 0.000012151 Function value and RMS = -10089.7042436404 0.0000076080 after 8630 LBFGS steps Proposed step size: 0.0000165837 New energy: -10089.7042435575 LBFGS step = 0.000016584 Function value and RMS = -10089.7042435575 0.0000093417 after 8631 LBFGS steps Proposed step size: 0.0000096118 New energy: -10089.7042436637 LBFGS step = 0.000009612 Function value and RMS = -10089.7042436637 0.0000067341 after 8632 LBFGS steps Proposed step size: 0.0000193658 New energy: -10089.7042436432 LBFGS step = 0.000019366 Function value and RMS = -10089.7042436432 0.0000071329 after 8633 LBFGS steps Proposed step size: 0.0000124841 New energy: -10089.7042435957 LBFGS step = 0.000012484 Function value and RMS = -10089.7042435957 0.0000102780 after 8634 LBFGS steps Proposed step size: 0.0000020544 New energy: -10089.7042436330 LBFGS step = 0.000002054 Function value and RMS = -10089.7042436330 0.0000067331 after 8635 LBFGS steps Proposed step size: 0.0000138157 New energy: -10089.7042436516 LBFGS step = 0.000013816 Function value and RMS = -10089.7042436516 0.0000056377 after 8636 LBFGS steps Proposed step size: 0.0000108309 New energy: -10089.7042435938 LBFGS step = 0.000010831 Function value and RMS = -10089.7042435938 0.0000059505 after 8637 LBFGS steps Proposed step size: 0.0000345061 New energy: -10089.7042435948 LBFGS step = 0.000034506 Function value and RMS = -10089.7042435948 0.0000268028 after 8638 LBFGS steps Proposed step size: 0.0000014676 New energy: -10089.7042436469 LBFGS step = 0.000001468 Function value and RMS = -10089.7042436469 0.0000058940 after 8639 LBFGS steps Proposed step size: 0.0000006725 New energy: -10089.7042436488 LBFGS step = 0.000000672 Function value and RMS = -10089.7042436488 0.0000042204 after 8640 LBFGS steps Proposed step size: 0.0000078000 New energy: -10089.7042437168 LBFGS step = 0.000007800 Function value and RMS = -10089.7042437168 0.0000052323 after 8641 LBFGS steps Proposed step size: 0.0000130896 New energy: -10089.7042436209 LBFGS step = 0.000013090 Function value and RMS = -10089.7042436209 0.0000070652 after 8642 LBFGS steps Proposed step size: 0.0000296483 New energy: -10089.7042436562 LBFGS step = 0.000029648 Function value and RMS = -10089.7042436562 0.0000109019 after 8643 LBFGS steps Proposed step size: 0.0000053875 New energy: -10089.7042436143 LBFGS step = 0.000005387 Function value and RMS = -10089.7042436143 0.0000050825 after 8644 LBFGS steps Proposed step size: 0.0000031738 New energy: -10089.7042437121 LBFGS step = 0.000003174 Function value and RMS = -10089.7042437121 0.0000053953 after 8645 LBFGS steps Proposed step size: 0.0000099077 New energy: -10089.7042436311 LBFGS step = 0.000009908 Function value and RMS = -10089.7042436311 0.0000071955 after 8646 LBFGS steps Proposed step size: 0.0000247361 New energy: -10089.7042436805 LBFGS step = 0.000024736 Function value and RMS = -10089.7042436805 0.0000133835 after 8647 LBFGS steps Proposed step size: 0.0000039217 New energy: -10089.7042436739 LBFGS step = 0.000003922 Function value and RMS = -10089.7042436739 0.0000054344 after 8648 LBFGS steps Proposed step size: 0.0000064027 New energy: -10089.7042436125 LBFGS step = 0.000006403 Function value and RMS = -10089.7042436125 0.0000047511 after 8649 LBFGS steps Proposed step size: 0.0000092611 New energy: -10089.7042436171 LBFGS step = 0.000009261 Function value and RMS = -10089.7042436171 0.0000058352 after 8650 LBFGS steps Proposed step size: 0.0000201590 New energy: -10089.7042436209 LBFGS step = 0.000020159 Function value and RMS = -10089.7042436209 0.0000092065 after 8651 LBFGS steps Proposed step size: 0.0000252736 New energy: -10089.7042436609 LBFGS step = 0.000025274 Function value and RMS = -10089.7042436609 0.0000084448 after 8652 LBFGS steps Proposed step size: 0.0000009180 New energy: -10089.7042436432 LBFGS step = 0.000000918 Function value and RMS = -10089.7042436432 0.0000046248 after 8653 LBFGS steps Proposed step size: 0.0000015824 New energy: -10089.7042436423 LBFGS step = 0.000001582 Function value and RMS = -10089.7042436423 0.0000055816 after 8654 LBFGS steps Proposed step size: 0.0000078591 New energy: -10089.7042436134 LBFGS step = 0.000007859 Function value and RMS = -10089.7042436134 0.0000068711 after 8655 LBFGS steps Proposed step size: 0.0000259692 New energy: -10089.7042436339 LBFGS step = 0.000025969 Function value and RMS = -10089.7042436339 0.0000124099 after 8656 LBFGS steps Proposed step size: 0.0000123712 New energy: -10089.7042436535 LBFGS step = 0.000012371 Function value and RMS = -10089.7042436535 0.0000059322 after 8657 LBFGS steps Proposed step size: 0.0000070022 New energy: -10089.7042436665 LBFGS step = 0.000007002 Function value and RMS = -10089.7042436665 0.0000051478 after 8658 LBFGS steps Proposed step size: 0.0000120367 New energy: -10089.7042436851 LBFGS step = 0.000012037 Function value and RMS = -10089.7042436851 0.0000063294 after 8659 LBFGS steps Proposed step size: 0.0000161970 New energy: -10089.7042437000 LBFGS step = 0.000016197 Function value and RMS = -10089.7042437000 0.0000103309 after 8660 LBFGS steps Proposed step size: 0.0000094201 New energy: -10089.7042436916 LBFGS step = 0.000009420 Function value and RMS = -10089.7042436916 0.0000062770 after 8661 LBFGS steps Proposed step size: 0.0000100404 New energy: -10089.7042436218 LBFGS step = 0.000010040 Function value and RMS = -10089.7042436218 0.0000052302 after 8662 LBFGS steps Proposed step size: 0.0000086636 New energy: -10089.7042436469 LBFGS step = 0.000008664 Function value and RMS = -10089.7042436469 0.0000067823 after 8663 LBFGS steps Proposed step size: 0.0000185125 New energy: -10089.7042436441 LBFGS step = 0.000018512 Function value and RMS = -10089.7042436441 0.0000079998 after 8664 LBFGS steps Proposed step size: 0.0000183606 New energy: -10089.7042435827 LBFGS step = 0.000018361 Function value and RMS = -10089.7042435827 0.0000077958 after 8665 LBFGS steps Proposed step size: 0.0000141895 New energy: -10089.7042436618 LBFGS step = 0.000014189 Function value and RMS = -10089.7042436618 0.0000059802 after 8666 LBFGS steps Proposed step size: 0.0000089208 New energy: -10089.7042436935 LBFGS step = 0.000008921 Function value and RMS = -10089.7042436935 0.0000059545 after 8667 LBFGS steps Proposed step size: 0.0000096216 New energy: -10089.7042436535 LBFGS step = 0.000009622 Function value and RMS = -10089.7042436535 0.0000065840 after 8668 LBFGS steps Proposed step size: 0.0000211459 New energy: -10089.7042436479 LBFGS step = 0.000021146 Function value and RMS = -10089.7042436479 0.0000106739 after 8669 LBFGS steps Proposed step size: 0.0000059631 New energy: -10089.7042436749 LBFGS step = 0.000005963 Function value and RMS = -10089.7042436749 0.0000051489 after 8670 LBFGS steps Proposed step size: 0.0000065884 New energy: -10089.7042436041 LBFGS step = 0.000006588 Function value and RMS = -10089.7042436041 0.0000054572 after 8671 LBFGS steps Proposed step size: 0.0000107594 New energy: -10089.7042436283 LBFGS step = 0.000010759 Function value and RMS = -10089.7042436283 0.0000064422 after 8672 LBFGS steps Proposed step size: 0.0000261536 New energy: -10089.7042436739 LBFGS step = 0.000026154 Function value and RMS = -10089.7042436739 0.0000162504 after 8673 LBFGS steps Proposed step size: 0.0000034838 New energy: -10089.7042436637 LBFGS step = 0.000003484 Function value and RMS = -10089.7042436637 0.0000054642 after 8674 LBFGS steps Proposed step size: 0.0000034914 New energy: -10089.7042436507 LBFGS step = 0.000003491 Function value and RMS = -10089.7042436507 0.0000041503 after 8675 LBFGS steps Proposed step size: 0.0000080754 New energy: -10089.7042436358 LBFGS step = 0.000008075 Function value and RMS = -10089.7042436358 0.0000056682 after 8676 LBFGS steps Proposed step size: 0.0000130609 New energy: -10089.7042435687 LBFGS step = 0.000013061 Function value and RMS = -10089.7042435687 0.0000063702 after 8677 LBFGS steps Proposed step size: 0.0000321587 New energy: -10089.7042436507 LBFGS step = 0.000032159 Function value and RMS = -10089.7042436507 0.0000239442 after 8678 LBFGS steps Proposed step size: 0.0000028595 New energy: -10089.7042436097 LBFGS step = 0.000002859 Function value and RMS = -10089.7042436097 0.0000053513 after 8679 LBFGS steps Proposed step size: 0.0000012546 New energy: -10089.7042436171 LBFGS step = 0.000001255 Function value and RMS = -10089.7042436171 0.0000037282 after 8680 LBFGS steps Proposed step size: 0.0000089947 New energy: -10089.7042436404 LBFGS step = 0.000008995 Function value and RMS = -10089.7042436404 0.0000051677 after 8681 LBFGS steps Proposed step size: 0.0000139646 New energy: -10089.7042436618 LBFGS step = 0.000013965 Function value and RMS = -10089.7042436618 0.0000058023 after 8682 LBFGS steps Proposed step size: 0.0000414330 New energy: -10089.7042436572 LBFGS step = 0.000041433 Function value and RMS = -10089.7042436572 0.0000255791 after 8683 LBFGS steps Proposed step size: 0.0000074047 New energy: -10089.7042436348 LBFGS step = 0.000007405 Function value and RMS = -10089.7042436348 0.0000058535 after 8684 LBFGS steps Proposed step size: 0.0000020100 New energy: -10089.7042436088 LBFGS step = 0.000002010 Function value and RMS = -10089.7042436088 0.0000039415 after 8685 LBFGS steps Proposed step size: 0.0000109292 New energy: -10089.7042436823 LBFGS step = 0.000010929 Function value and RMS = -10089.7042436823 0.0000052737 after 8686 LBFGS steps Proposed step size: 0.0000130899 New energy: -10089.7042436311 LBFGS step = 0.000013090 Function value and RMS = -10089.7042436311 0.0000067964 after 8687 LBFGS steps Proposed step size: 0.0000370200 New energy: -10089.7042436218 LBFGS step = 0.000037020 Function value and RMS = -10089.7042436218 0.0000100656 after 8688 LBFGS steps Proposed step size: 0.0000024412 New energy: -10089.7042435594 LBFGS step = 0.000002441 Function value and RMS = -10089.7042435594 0.0000047694 after 8689 LBFGS steps Proposed step size: 0.0000005789 New energy: -10089.7042436870 LBFGS step = 0.000000579 Function value and RMS = -10089.7042436870 0.0000050278 after 8690 LBFGS steps Proposed step size: 0.0000098848 New energy: -10089.7042436264 LBFGS step = 0.000009885 Function value and RMS = -10089.7042436264 0.0000065862 after 8691 LBFGS steps Proposed step size: 0.0000198782 New energy: -10089.7042436320 LBFGS step = 0.000019878 Function value and RMS = -10089.7042436320 0.0000123736 after 8692 LBFGS steps Proposed step size: 0.0000050546 New energy: -10089.7042435994 LBFGS step = 0.000005055 Function value and RMS = -10089.7042435994 0.0000045341 after 8693 LBFGS steps Proposed step size: 0.0000066024 New energy: -10089.7042437186 LBFGS step = 0.000006602 Function value and RMS = -10089.7042437186 0.0000040151 after 8694 LBFGS steps Proposed step size: 0.0000125108 New energy: -10089.7042436637 LBFGS step = 0.000012511 Function value and RMS = -10089.7042436637 0.0000055315 after 8695 LBFGS steps Proposed step size: 0.0000181340 New energy: -10089.7042436758 LBFGS step = 0.000018134 Function value and RMS = -10089.7042436758 0.0000075891 after 8696 LBFGS steps Proposed step size: 0.0000210478 New energy: -10089.7042436851 LBFGS step = 0.000021048 Function value and RMS = -10089.7042436851 0.0000083245 after 8697 LBFGS steps Proposed step size: 0.0000005170 New energy: -10089.7042436507 LBFGS step = 0.000000517 Function value and RMS = -10089.7042436507 0.0000044285 after 8698 LBFGS steps Proposed step size: 0.0000017444 New energy: -10089.7042436376 LBFGS step = 0.000001744 Function value and RMS = -10089.7042436376 0.0000050728 after 8699 LBFGS steps Proposed step size: 0.0000082989 New energy: -10089.7042436646 LBFGS step = 0.000008299 Function value and RMS = -10089.7042436646 0.0000064688 after 8700 LBFGS steps Proposed step size: 0.0000245854 New energy: -10089.7042436656 LBFGS step = 0.000024585 Function value and RMS = -10089.7042436656 0.0000109230 after 8701 LBFGS steps Proposed step size: 0.0000107719 New energy: -10089.7042436581 LBFGS step = 0.000010772 Function value and RMS = -10089.7042436581 0.0000051760 after 8702 LBFGS steps Proposed step size: 0.0000071439 New energy: -10089.7042436851 LBFGS step = 0.000007144 Function value and RMS = -10089.7042436851 0.0000049171 after 8703 LBFGS steps Proposed step size: 0.0000111400 New energy: -10089.7042436777 LBFGS step = 0.000011140 Function value and RMS = -10089.7042436777 0.0000061479 after 8704 LBFGS steps Proposed step size: 0.0000188917 New energy: -10089.7042436684 LBFGS step = 0.000018892 Function value and RMS = -10089.7042436684 0.0000101763 after 8705 LBFGS steps Proposed step size: 0.0000124478 New energy: -10089.7042436693 LBFGS step = 0.000012448 Function value and RMS = -10089.7042436693 0.0000062158 after 8706 LBFGS steps Proposed step size: 0.0000048571 New energy: -10089.7042436516 LBFGS step = 0.000004857 Function value and RMS = -10089.7042436516 0.0000046851 after 8707 LBFGS steps Proposed step size: 0.0000064610 New energy: -10089.7042436544 LBFGS step = 0.000006461 Function value and RMS = -10089.7042436544 0.0000064432 after 8708 LBFGS steps Proposed step size: 0.0000088877 New energy: -10089.7042436292 LBFGS step = 0.000008888 Function value and RMS = -10089.7042436292 0.0000076879 after 8709 LBFGS steps Proposed step size: 0.0000157201 New energy: -10089.7042436227 LBFGS step = 0.000015720 Function value and RMS = -10089.7042436227 0.0000070781 after 8710 LBFGS steps Proposed step size: 0.0000249886 New energy: -10089.7042435976 LBFGS step = 0.000024989 Function value and RMS = -10089.7042435976 0.0000122550 after 8711 LBFGS steps Proposed step size: 0.0000003585 New energy: -10089.7042436758 LBFGS step = 0.000000358 Function value and RMS = -10089.7042436758 0.0000052440 after 8712 LBFGS steps Proposed step size: 0.0000012119 New energy: -10089.7042436246 LBFGS step = 0.000001212 Function value and RMS = -10089.7042436246 0.0000051205 after 8713 LBFGS steps Proposed step size: 0.0000070032 New energy: -10089.7042436339 LBFGS step = 0.000007003 Function value and RMS = -10089.7042436339 0.0000062370 after 8714 LBFGS steps Proposed step size: 0.0000144106 New energy: -10089.7042436106 LBFGS step = 0.000014411 Function value and RMS = -10089.7042436106 0.0000107345 after 8715 LBFGS steps Proposed step size: 0.0000161329 New energy: -10089.7042436497 LBFGS step = 0.000016133 Function value and RMS = -10089.7042436497 0.0000056054 after 8716 LBFGS steps Proposed step size: 0.0000077262 New energy: -10089.7042436339 LBFGS step = 0.000007726 Function value and RMS = -10089.7042436339 0.0000045869 after 8717 LBFGS steps Proposed step size: 0.0000126803 New energy: -10089.7042437000 LBFGS step = 0.000012680 Function value and RMS = -10089.7042437000 0.0000071703 after 8718 LBFGS steps Proposed step size: 0.0000114047 New energy: -10089.7042437317 LBFGS step = 0.000011405 Function value and RMS = -10089.7042437317 0.0000084474 after 8719 LBFGS steps Proposed step size: 0.0000042142 New energy: -10089.7042436562 LBFGS step = 0.000004214 Function value and RMS = -10089.7042436562 0.0000057127 after 8720 LBFGS steps Proposed step size: 0.0000104596 New energy: -10089.7042436749 LBFGS step = 0.000010460 Function value and RMS = -10089.7042436749 0.0000059135 after 8721 LBFGS steps Proposed step size: 0.0000081556 New energy: -10089.7042436618 LBFGS step = 0.000008156 Function value and RMS = -10089.7042436618 0.0000073909 after 8722 LBFGS steps Proposed step size: 0.0000107724 New energy: -10089.7042436404 LBFGS step = 0.000010772 Function value and RMS = -10089.7042436404 0.0000064581 after 8723 LBFGS steps Proposed step size: 0.0000273916 New energy: -10089.7042436041 LBFGS step = 0.000027392 Function value and RMS = -10089.7042436041 0.0000147179 after 8724 LBFGS steps Proposed step size: 0.0000077035 New energy: -10089.7042436935 LBFGS step = 0.000007704 Function value and RMS = -10089.7042436935 0.0000047605 after 8725 LBFGS steps Proposed step size: 0.0000015043 New energy: -10089.7042436544 LBFGS step = 0.000001504 Function value and RMS = -10089.7042436544 0.0000043729 after 8726 LBFGS steps Proposed step size: 0.0000089299 New energy: -10089.7042436721 LBFGS step = 0.000008930 Function value and RMS = -10089.7042436721 0.0000069386 after 8727 LBFGS steps Proposed step size: 0.0000238154 New energy: -10089.7042436805 LBFGS step = 0.000023815 Function value and RMS = -10089.7042436805 0.0000170653 after 8728 LBFGS steps Proposed step size: 0.0000034577 New energy: -10089.7042436413 LBFGS step = 0.000003458 Function value and RMS = -10089.7042436413 0.0000048999 after 8729 LBFGS steps Proposed step size: 0.0000049201 New energy: -10089.7042436190 LBFGS step = 0.000004920 Function value and RMS = -10089.7042436190 0.0000037912 after 8730 LBFGS steps Proposed step size: 0.0000151996 New energy: -10089.7042437326 LBFGS step = 0.000015200 Function value and RMS = -10089.7042437326 0.0000053989 after 8731 LBFGS steps Proposed step size: 0.0000138875 New energy: -10089.7042436730 LBFGS step = 0.000013888 Function value and RMS = -10089.7042436730 0.0000061111 after 8732 LBFGS steps Proposed step size: 0.0000398619 New energy: -10089.7042435743 LBFGS step = 0.000039862 Function value and RMS = -10089.7042435743 0.0000254566 after 8733 LBFGS steps Proposed step size: 0.0000130757 New energy: -10089.7042437093 LBFGS step = 0.000013076 Function value and RMS = -10089.7042437093 0.0000046896 after 8734 LBFGS steps Proposed step size: 0.0000023682 New energy: -10089.7042436609 LBFGS step = 0.000002368 Function value and RMS = -10089.7042436609 0.0000037045 after 8735 LBFGS steps Proposed step size: 0.0000032752 New energy: -10089.7042435762 LBFGS step = 0.000003275 Function value and RMS = -10089.7042435762 0.0000049076 after 8736 LBFGS steps Proposed step size: 0.0000111848 New energy: -10089.7042436600 LBFGS step = 0.000011185 Function value and RMS = -10089.7042436600 0.0000079026 after 8737 LBFGS steps Proposed step size: 0.0000202691 New energy: -10089.7042436348 LBFGS step = 0.000020269 Function value and RMS = -10089.7042436348 0.0000061984 after 8738 LBFGS steps Proposed step size: 0.0000104418 New energy: -10089.7042437363 LBFGS step = 0.000010442 Function value and RMS = -10089.7042437363 0.0000042431 after 8739 LBFGS steps Proposed step size: 0.0000143537 New energy: -10089.7042435985 LBFGS step = 0.000014354 Function value and RMS = -10089.7042435985 0.0000058053 after 8740 LBFGS steps Proposed step size: 0.0000094234 New energy: -10089.7042436516 LBFGS step = 0.000009423 Function value and RMS = -10089.7042436516 0.0000083710 after 8741 LBFGS steps Proposed step size: 0.0000032195 New energy: -10089.7042436181 LBFGS step = 0.000003219 Function value and RMS = -10089.7042436181 0.0000058143 after 8742 LBFGS steps Proposed step size: 0.0000072809 New energy: -10089.7042436460 LBFGS step = 0.000007281 Function value and RMS = -10089.7042436460 0.0000053488 after 8743 LBFGS steps Proposed step size: 0.0000056448 New energy: -10089.7042436153 LBFGS step = 0.000005645 Function value and RMS = -10089.7042436153 0.0000073192 after 8744 LBFGS steps Proposed step size: 0.0000043752 New energy: -10089.7042436218 LBFGS step = 0.000004375 Function value and RMS = -10089.7042436218 0.0000058545 after 8745 LBFGS steps Proposed step size: 0.0000202470 New energy: -10089.7042436469 LBFGS step = 0.000020247 Function value and RMS = -10089.7042436469 0.0000071291 after 8746 LBFGS steps Proposed step size: 0.0000126492 New energy: -10089.7042436562 LBFGS step = 0.000012649 Function value and RMS = -10089.7042436562 0.0000103269 after 8747 LBFGS steps Proposed step size: 0.0000013309 New energy: -10089.7042436562 LBFGS step = 0.000001331 Function value and RMS = -10089.7042436562 0.0000052597 after 8748 LBFGS steps Proposed step size: 0.0000025045 New energy: -10089.7042436535 LBFGS step = 0.000002504 Function value and RMS = -10089.7042436535 0.0000040906 after 8749 LBFGS steps Proposed step size: 0.0000075180 New energy: -10089.7042436060 LBFGS step = 0.000007518 Function value and RMS = -10089.7042436060 0.0000061023 after 8750 LBFGS steps Proposed step size: 0.0000124958 New energy: -10089.7042436684 LBFGS step = 0.000012496 Function value and RMS = -10089.7042436684 0.0000064743 after 8751 LBFGS steps Proposed step size: 0.0000332351 New energy: -10089.7042435734 LBFGS step = 0.000033235 Function value and RMS = -10089.7042435734 0.0000299157 after 8752 LBFGS steps Proposed step size: 0.0000065883 New energy: -10089.7042437028 LBFGS step = 0.000006588 Function value and RMS = -10089.7042437028 0.0000055311 after 8753 LBFGS steps Proposed step size: 0.0000016271 New energy: -10089.7042436497 LBFGS step = 0.000001627 Function value and RMS = -10089.7042436497 0.0000037432 after 8754 LBFGS steps Proposed step size: 0.0000100632 New energy: -10089.7042436153 LBFGS step = 0.000010063 Function value and RMS = -10089.7042436153 0.0000047622 after 8755 LBFGS steps Proposed step size: 0.0000105795 New energy: -10089.7042436879 LBFGS step = 0.000010580 Function value and RMS = -10089.7042436879 0.0000052020 after 8756 LBFGS steps Proposed step size: 0.0000320643 New energy: -10089.7042436861 LBFGS step = 0.000032064 Function value and RMS = -10089.7042436861 0.0000189834 after 8757 LBFGS steps Proposed step size: 0.0000052280 New energy: -10089.7042436628 LBFGS step = 0.000005228 Function value and RMS = -10089.7042436628 0.0000041831 after 8758 LBFGS steps Proposed step size: 0.0000003725 New energy: -10089.7042436656 LBFGS step = 0.000000373 Function value and RMS = -10089.7042436656 0.0000037337 after 8759 LBFGS steps Proposed step size: 0.0000084124 New energy: -10089.7042436115 LBFGS step = 0.000008412 Function value and RMS = -10089.7042436115 0.0000053553 after 8760 LBFGS steps Proposed step size: 0.0000169996 New energy: -10089.7042436879 LBFGS step = 0.000017000 Function value and RMS = -10089.7042436879 0.0000143589 after 8761 LBFGS steps Proposed step size: 0.0000041097 New energy: -10089.7042436413 LBFGS step = 0.000004110 Function value and RMS = -10089.7042436413 0.0000051544 after 8762 LBFGS steps Proposed step size: 0.0000066138 New energy: -10089.7042436861 LBFGS step = 0.000006614 Function value and RMS = -10089.7042436861 0.0000037751 after 8763 LBFGS steps Proposed step size: 0.0000117388 New energy: -10089.7042436646 LBFGS step = 0.000011739 Function value and RMS = -10089.7042436646 0.0000049747 after 8764 LBFGS steps Proposed step size: 0.0000147839 New energy: -10089.7042437084 LBFGS step = 0.000014784 Function value and RMS = -10089.7042437084 0.0000058589 after 8765 LBFGS steps Proposed step size: 0.0000264657 New energy: -10089.7042436805 LBFGS step = 0.000026466 Function value and RMS = -10089.7042436805 0.0000181662 after 8766 LBFGS steps Proposed step size: 0.0000009526 New energy: -10089.7042436078 LBFGS step = 0.000000953 Function value and RMS = -10089.7042436078 0.0000051418 after 8767 LBFGS steps Proposed step size: 0.0000011043 New energy: -10089.7042436572 LBFGS step = 0.000001104 Function value and RMS = -10089.7042436572 0.0000036688 after 8768 LBFGS steps Proposed step size: 0.0000044215 New energy: -10089.7042436423 LBFGS step = 0.000004421 Function value and RMS = -10089.7042436423 0.0000048397 after 8769 LBFGS steps Proposed step size: 0.0000114173 New energy: -10089.7042436758 LBFGS step = 0.000011417 Function value and RMS = -10089.7042436758 0.0000056802 after 8770 LBFGS steps Proposed step size: 0.0000304935 New energy: -10089.7042436227 LBFGS step = 0.000030493 Function value and RMS = -10089.7042436227 0.0000242871 after 8771 LBFGS steps Proposed step size: 0.0000015904 New energy: -10089.7042436274 LBFGS step = 0.000001590 Function value and RMS = -10089.7042436274 0.0000045857 after 8772 LBFGS steps Proposed step size: 0.0000028180 New energy: -10089.7042436516 LBFGS step = 0.000002818 Function value and RMS = -10089.7042436516 0.0000034845 after 8773 LBFGS steps Proposed step size: 0.0000104304 New energy: -10089.7042435789 LBFGS step = 0.000010430 Function value and RMS = -10089.7042435789 0.0000044314 after 8774 LBFGS steps Proposed step size: 0.0000116161 New energy: -10089.7042436423 LBFGS step = 0.000011616 Function value and RMS = -10089.7042436423 0.0000054897 after 8775 LBFGS steps Proposed step size: 0.0000314393 New energy: -10089.7042436572 LBFGS step = 0.000031439 Function value and RMS = -10089.7042436572 0.0000185201 after 8776 LBFGS steps Proposed step size: 0.0000076312 New energy: -10089.7042436879 LBFGS step = 0.000007631 Function value and RMS = -10089.7042436879 0.0000042544 after 8777 LBFGS steps Proposed step size: 0.0000010707 New energy: -10089.7042436795 LBFGS step = 0.000001071 Function value and RMS = -10089.7042436795 0.0000036315 after 8778 LBFGS steps Proposed step size: 0.0000053699 New energy: -10089.7042436469 LBFGS step = 0.000005370 Function value and RMS = -10089.7042436469 0.0000050083 after 8779 LBFGS steps Proposed step size: 0.0000127085 New energy: -10089.7042437103 LBFGS step = 0.000012708 Function value and RMS = -10089.7042437103 0.0000086177 after 8780 LBFGS steps Proposed step size: 0.0000188483 New energy: -10089.7042437093 LBFGS step = 0.000018848 Function value and RMS = -10089.7042437093 0.0000057058 after 8781 LBFGS steps Proposed step size: 0.0000119644 New energy: -10089.7042436609 LBFGS step = 0.000011964 Function value and RMS = -10089.7042436609 0.0000042262 after 8782 LBFGS steps Proposed step size: 0.0000170833 New energy: -10089.7042436432 LBFGS step = 0.000017083 Function value and RMS = -10089.7042436432 0.0000071850 after 8783 LBFGS steps Proposed step size: 0.0000061780 New energy: -10089.7042436032 LBFGS step = 0.000006178 Function value and RMS = -10089.7042436032 0.0000059823 after 8784 LBFGS steps Proposed step size: 0.0000040137 New energy: -10089.7042436618 LBFGS step = 0.000004014 Function value and RMS = -10089.7042436618 0.0000055783 after 8785 LBFGS steps Proposed step size: 0.0000121028 New energy: -10089.7042436721 LBFGS step = 0.000012103 Function value and RMS = -10089.7042436721 0.0000064111 after 8786 LBFGS steps Proposed step size: 0.0000132566 New energy: -10089.7042435938 LBFGS step = 0.000013257 Function value and RMS = -10089.7042435938 0.0000113670 after 8787 LBFGS steps Proposed step size: 0.0000003584 New energy: -10089.7042435911 LBFGS step = 0.000000358 Function value and RMS = -10089.7042435911 0.0000050915 after 8788 LBFGS steps Proposed step size: 0.0000040366 New energy: -10089.7042436944 LBFGS step = 0.000004037 Function value and RMS = -10089.7042436944 0.0000041557 after 8789 LBFGS steps Proposed step size: 0.0000096954 New energy: -10089.7042436115 LBFGS step = 0.000009695 Function value and RMS = -10089.7042436115 0.0000053000 after 8790 LBFGS steps Proposed step size: 0.0000119873 New energy: -10089.7042436525 LBFGS step = 0.000011987 Function value and RMS = -10089.7042436525 0.0000059215 after 8791 LBFGS steps Proposed step size: 0.0000292311 New energy: -10089.7042436292 LBFGS step = 0.000029231 Function value and RMS = -10089.7042436292 0.0000240111 after 8792 LBFGS steps Proposed step size: 0.0000069382 New energy: -10089.7042436535 LBFGS step = 0.000006938 Function value and RMS = -10089.7042436535 0.0000046537 after 8793 LBFGS steps Proposed step size: 0.0000011808 New energy: -10089.7042437121 LBFGS step = 0.000001181 Function value and RMS = -10089.7042437121 0.0000034576 after 8794 LBFGS steps Proposed step size: 0.0000047274 New energy: -10089.7042436330 LBFGS step = 0.000004727 Function value and RMS = -10089.7042436330 0.0000044630 after 8795 LBFGS steps Proposed step size: 0.0000083847 New energy: -10089.7042436497 LBFGS step = 0.000008385 Function value and RMS = -10089.7042436497 0.0000076488 after 8796 LBFGS steps Proposed step size: 0.0000132912 New energy: -10089.7042436693 LBFGS step = 0.000013291 Function value and RMS = -10089.7042436693 0.0000046436 after 8797 LBFGS steps Proposed step size: 0.0000112733 New energy: -10089.7042436469 LBFGS step = 0.000011273 Function value and RMS = -10089.7042436469 0.0000042851 after 8798 LBFGS steps Proposed step size: 0.0000171180 New energy: -10089.7042436386 LBFGS step = 0.000017118 Function value and RMS = -10089.7042436386 0.0000106811 after 8799 LBFGS steps Proposed step size: 0.0000038538 New energy: -10089.7042436022 LBFGS step = 0.000003854 Function value and RMS = -10089.7042436022 0.0000054116 after 8800 LBFGS steps Proposed step size: 0.0000031186 New energy: -10089.7042437270 LBFGS step = 0.000003119 Function value and RMS = -10089.7042437270 0.0000048493 after 8801 LBFGS steps Proposed step size: 0.0000079168 New energy: -10089.7042437037 LBFGS step = 0.000007917 Function value and RMS = -10089.7042437037 0.0000055999 after 8802 LBFGS steps Proposed step size: 0.0000134610 New energy: -10089.7042436413 LBFGS step = 0.000013461 Function value and RMS = -10089.7042436413 0.0000077010 after 8803 LBFGS steps Proposed step size: 0.0000201571 New energy: -10089.7042436972 LBFGS step = 0.000020157 Function value and RMS = -10089.7042436972 0.0000053289 after 8804 LBFGS steps Proposed step size: 0.0000075038 New energy: -10089.7042436730 LBFGS step = 0.000007504 Function value and RMS = -10089.7042436730 0.0000044820 after 8805 LBFGS steps Proposed step size: 0.0000106250 New energy: -10089.7042436749 LBFGS step = 0.000010625 Function value and RMS = -10089.7042436749 0.0000061336 after 8806 LBFGS steps Proposed step size: 0.0000091980 New energy: -10089.7042436702 LBFGS step = 0.000009198 Function value and RMS = -10089.7042436702 0.0000071008 after 8807 LBFGS steps Proposed step size: 0.0000097572 New energy: -10089.7042436497 LBFGS step = 0.000009757 Function value and RMS = -10089.7042436497 0.0000057236 after 8808 LBFGS steps Proposed step size: 0.0000220061 New energy: -10089.7042437512 LBFGS step = 0.000022006 Function value and RMS = -10089.7042437512 0.0000102125 after 8809 LBFGS steps Proposed step size: 0.0000073220 New energy: -10089.7042437345 LBFGS step = 0.000007322 Function value and RMS = -10089.7042437345 0.0000056474 after 8810 LBFGS steps Proposed step size: 0.0000013440 New energy: -10089.7042436553 LBFGS step = 0.000001344 Function value and RMS = -10089.7042436553 0.0000048042 after 8811 LBFGS steps Proposed step size: 0.0000140168 New energy: -10089.7042437205 LBFGS step = 0.000014017 Function value and RMS = -10089.7042437205 0.0000061368 after 8812 LBFGS steps Proposed step size: 0.0000158597 New energy: -10089.7042436330 LBFGS step = 0.000015860 Function value and RMS = -10089.7042436330 0.0000108987 after 8813 LBFGS steps Proposed step size: 0.0000040747 New energy: -10089.7042436795 LBFGS step = 0.000004075 Function value and RMS = -10089.7042436795 0.0000058325 after 8814 LBFGS steps Proposed step size: 0.0000097883 New energy: -10089.7042436590 LBFGS step = 0.000009788 Function value and RMS = -10089.7042436590 0.0000042615 after 8815 LBFGS steps Proposed step size: 0.0000087961 New energy: -10089.7042437177 LBFGS step = 0.000008796 Function value and RMS = -10089.7042437177 0.0000052906 after 8816 LBFGS steps Proposed step size: 0.0000169360 New energy: -10089.7042436739 LBFGS step = 0.000016936 Function value and RMS = -10089.7042436739 0.0000059130 after 8817 LBFGS steps Proposed step size: 0.0000299596 New energy: -10089.7042436786 LBFGS step = 0.000029960 Function value and RMS = -10089.7042436786 0.0000176597 after 8818 LBFGS steps Proposed step size: 0.0000044854 New energy: -10089.7042436609 LBFGS step = 0.000004485 Function value and RMS = -10089.7042436609 0.0000057151 after 8819 LBFGS steps Proposed step size: 0.0000014221 New energy: -10089.7042436777 LBFGS step = 0.000001422 Function value and RMS = -10089.7042436777 0.0000036369 after 8820 LBFGS steps Proposed step size: 0.0000071635 New energy: -10089.7042436264 LBFGS step = 0.000007163 Function value and RMS = -10089.7042436264 0.0000049186 after 8821 LBFGS steps Proposed step size: 0.0000123968 New energy: -10089.7042436991 LBFGS step = 0.000012397 Function value and RMS = -10089.7042436991 0.0000060604 after 8822 LBFGS steps Proposed step size: 0.0000396265 New energy: -10089.7042436702 LBFGS step = 0.000039626 Function value and RMS = -10089.7042436702 0.0000147412 after 8823 LBFGS steps Proposed step size: 0.0000014432 New energy: -10089.7042436758 LBFGS step = 0.000001443 Function value and RMS = -10089.7042436758 0.0000042888 after 8824 LBFGS steps Proposed step size: 0.0000004585 New energy: -10089.7042436395 LBFGS step = 0.000000459 Function value and RMS = -10089.7042436395 0.0000040337 after 8825 LBFGS steps Proposed step size: 0.0000085096 New energy: -10089.7042436963 LBFGS step = 0.000008510 Function value and RMS = -10089.7042436963 0.0000054650 after 8826 LBFGS steps Proposed step size: 0.0000222797 New energy: -10089.7042436982 LBFGS step = 0.000022280 Function value and RMS = -10089.7042436982 0.0000133808 after 8827 LBFGS steps Proposed step size: 0.0000030031 New energy: -10089.7042437056 LBFGS step = 0.000003003 Function value and RMS = -10089.7042437056 0.0000050050 after 8828 LBFGS steps Proposed step size: 0.0000063046 New energy: -10089.7042436842 LBFGS step = 0.000006305 Function value and RMS = -10089.7042436842 0.0000040777 after 8829 LBFGS steps Proposed step size: 0.0000102465 New energy: -10089.7042436497 LBFGS step = 0.000010247 Function value and RMS = -10089.7042436497 0.0000050953 after 8830 LBFGS steps Proposed step size: 0.0000171238 New energy: -10089.7042436507 LBFGS step = 0.000017124 Function value and RMS = -10089.7042436507 0.0000059044 after 8831 LBFGS steps Proposed step size: 0.0000409538 New energy: -10089.7042436684 LBFGS step = 0.000040954 Function value and RMS = -10089.7042436684 0.0000242383 after 8832 LBFGS steps Proposed step size: 0.0000079460 New energy: -10089.7042436749 LBFGS step = 0.000007946 Function value and RMS = -10089.7042436749 0.0000050572 after 8833 LBFGS steps Proposed step size: 0.0000006088 New energy: -10089.7042436507 LBFGS step = 0.000000609 Function value and RMS = -10089.7042436507 0.0000037023 after 8834 LBFGS steps Proposed step size: 0.0000077312 New energy: -10089.7042436637 LBFGS step = 0.000007731 Function value and RMS = -10089.7042436637 0.0000048855 after 8835 LBFGS steps Proposed step size: 0.0000130412 New energy: -10089.7042437382 LBFGS step = 0.000013041 Function value and RMS = -10089.7042437382 0.0000062698 after 8836 LBFGS steps Proposed step size: 0.0000372395 New energy: -10089.7042436581 LBFGS step = 0.000037239 Function value and RMS = -10089.7042436581 0.0000142113 after 8837 LBFGS steps Proposed step size: 0.0000012957 New energy: -10089.7042436600 LBFGS step = 0.000001296 Function value and RMS = -10089.7042436600 0.0000043478 after 8838 LBFGS steps Proposed step size: 0.0000016244 New energy: -10089.7042436982 LBFGS step = 0.000001624 Function value and RMS = -10089.7042436982 0.0000041538 after 8839 LBFGS steps Proposed step size: 0.0000091074 New energy: -10089.7042435948 LBFGS step = 0.000009107 Function value and RMS = -10089.7042435948 0.0000055986 after 8840 LBFGS steps Proposed step size: 0.0000174512 New energy: -10089.7042436646 LBFGS step = 0.000017451 Function value and RMS = -10089.7042436646 0.0000093376 after 8841 LBFGS steps Proposed step size: 0.0000199413 New energy: -10089.7042437494 LBFGS step = 0.000019941 Function value and RMS = -10089.7042437494 0.0000058200 after 8842 LBFGS steps Proposed step size: 0.0000080036 New energy: -10089.7042436600 LBFGS step = 0.000008004 Function value and RMS = -10089.7042436600 0.0000043196 after 8843 LBFGS steps Proposed step size: 0.0000157847 New energy: -10089.7042436535 LBFGS step = 0.000015785 Function value and RMS = -10089.7042436535 0.0000072309 after 8844 LBFGS steps Proposed step size: 0.0000135088 New energy: -10089.7042436823 LBFGS step = 0.000013509 Function value and RMS = -10089.7042436823 0.0000083619 after 8845 LBFGS steps Proposed step size: 0.0000082986 New energy: -10089.7042436646 LBFGS step = 0.000008299 Function value and RMS = -10089.7042436646 0.0000062446 after 8846 LBFGS steps Proposed step size: 0.0000222693 New energy: -10089.7042436665 LBFGS step = 0.000022269 Function value and RMS = -10089.7042436665 0.0000074696 after 8847 LBFGS steps Proposed step size: 0.0000098594 New energy: -10089.7042436842 LBFGS step = 0.000009859 Function value and RMS = -10089.7042436842 0.0000080431 after 8848 LBFGS steps Proposed step size: 0.0000025651 New energy: -10089.7042436786 LBFGS step = 0.000002565 Function value and RMS = -10089.7042436786 0.0000062382 after 8849 LBFGS steps Proposed step size: 0.0000242290 New energy: -10089.7042436283 LBFGS step = 0.000024229 Function value and RMS = -10089.7042436283 0.0000060014 after 8850 LBFGS steps Proposed step size: 0.0000147330 New energy: -10089.7042436674 LBFGS step = 0.000014733 Function value and RMS = -10089.7042436674 0.0000100302 after 8851 LBFGS steps Proposed step size: 0.0000043291 New energy: -10089.7042436441 LBFGS step = 0.000004329 Function value and RMS = -10089.7042436441 0.0000065873 after 8852 LBFGS steps Proposed step size: 0.0000177355 New energy: -10089.7042435957 LBFGS step = 0.000017735 Function value and RMS = -10089.7042435957 0.0000047655 after 8853 LBFGS steps Proposed step size: 0.0000095780 New energy: -10089.7042436460 LBFGS step = 0.000009578 Function value and RMS = -10089.7042436460 0.0000051985 after 8854 LBFGS steps Proposed step size: 0.0000321157 New energy: -10089.7042436581 LBFGS step = 0.000032116 Function value and RMS = -10089.7042436581 0.0000191146 after 8855 LBFGS steps Proposed step size: 0.0000051632 New energy: -10089.7042437419 LBFGS step = 0.000005163 Function value and RMS = -10089.7042437419 0.0000053764 after 8856 LBFGS steps Proposed step size: 0.0000008736 New energy: -10089.7042436460 LBFGS step = 0.000000874 Function value and RMS = -10089.7042436460 0.0000038839 after 8857 LBFGS steps Proposed step size: 0.0000064546 New energy: -10089.7042436628 LBFGS step = 0.000006455 Function value and RMS = -10089.7042436628 0.0000050147 after 8858 LBFGS steps Proposed step size: 0.0000144177 New energy: -10089.7042436721 LBFGS step = 0.000014418 Function value and RMS = -10089.7042436721 0.0000066065 after 8859 LBFGS steps Proposed step size: 0.0000348005 New energy: -10089.7042436991 LBFGS step = 0.000034800 Function value and RMS = -10089.7042436991 0.0000190130 after 8860 LBFGS steps Proposed step size: 0.0000028985 New energy: -10089.7042437363 LBFGS step = 0.000002898 Function value and RMS = -10089.7042437363 0.0000053061 after 8861 LBFGS steps Proposed step size: 0.0000027504 New energy: -10089.7042436376 LBFGS step = 0.000002750 Function value and RMS = -10089.7042436376 0.0000039767 after 8862 LBFGS steps Proposed step size: 0.0000105605 New energy: -10089.7042437140 LBFGS step = 0.000010560 Function value and RMS = -10089.7042437140 0.0000052752 after 8863 LBFGS steps Proposed step size: 0.0000141426 New energy: -10089.7042436404 LBFGS step = 0.000014143 Function value and RMS = -10089.7042436404 0.0000067802 after 8864 LBFGS steps Proposed step size: 0.0000306865 New energy: -10089.7042436348 LBFGS step = 0.000030686 Function value and RMS = -10089.7042436348 0.0000106972 after 8865 LBFGS steps Proposed step size: 0.0000018717 New energy: -10089.7042436190 LBFGS step = 0.000001872 Function value and RMS = -10089.7042436190 0.0000049929 after 8866 LBFGS steps Proposed step size: 0.0000004838 New energy: -10089.7042436516 LBFGS step = 0.000000484 Function value and RMS = -10089.7042436516 0.0000051526 after 8867 LBFGS steps Proposed step size: 0.0000064942 New energy: -10089.7042437876 LBFGS step = 0.000006494 Function value and RMS = -10089.7042437876 0.0000064245 after 8868 LBFGS steps Proposed step size: 0.0000198879 New energy: -10089.7042436823 LBFGS step = 0.000019888 Function value and RMS = -10089.7042436823 0.0000147052 after 8869 LBFGS steps Proposed step size: 0.0000084938 New energy: -10089.7042436777 LBFGS step = 0.000008494 Function value and RMS = -10089.7042436777 0.0000058988 after 8870 LBFGS steps Proposed step size: 0.0000100580 New energy: -10089.7042436721 LBFGS step = 0.000010058 Function value and RMS = -10089.7042436721 0.0000043597 after 8871 LBFGS steps Proposed step size: 0.0000128099 New energy: -10089.7042436888 LBFGS step = 0.000012810 Function value and RMS = -10089.7042436888 0.0000056343 after 8872 LBFGS steps Proposed step size: 0.0000182972 New energy: -10089.7042437186 LBFGS step = 0.000018297 Function value and RMS = -10089.7042437186 0.0000065058 after 8873 LBFGS steps Proposed step size: 0.0000348552 New energy: -10089.7042435994 LBFGS step = 0.000034855 Function value and RMS = -10089.7042435994 0.0000201723 after 8874 LBFGS steps Proposed step size: 0.0000040029 New energy: -10089.7042436209 LBFGS step = 0.000004003 Function value and RMS = -10089.7042436209 0.0000056248 after 8875 LBFGS steps Proposed step size: 0.0000020400 New energy: -10089.7042436143 LBFGS step = 0.000002040 Function value and RMS = -10089.7042436143 0.0000040346 after 8876 LBFGS steps Proposed step size: 0.0000048258 New energy: -10089.7042436022 LBFGS step = 0.000004826 Function value and RMS = -10089.7042436022 0.0000055150 after 8877 LBFGS steps Proposed step size: 0.0000138816 New energy: -10089.7042436497 LBFGS step = 0.000013882 Function value and RMS = -10089.7042436497 0.0000060188 after 8878 LBFGS steps Proposed step size: 0.0000487866 New energy: -10089.7042436665 LBFGS step = 0.000048787 Function value and RMS = -10089.7042436665 0.0000263474 after 8879 LBFGS steps Proposed step size: 0.0000084322 New energy: -10089.7042436749 LBFGS step = 0.000008432 Function value and RMS = -10089.7042436749 0.0000048851 after 8880 LBFGS steps Proposed step size: 0.0000027853 New energy: -10089.7042436767 LBFGS step = 0.000002785 Function value and RMS = -10089.7042436767 0.0000038829 after 8881 LBFGS steps Proposed step size: 0.0000142720 New energy: -10089.7042437335 LBFGS step = 0.000014272 Function value and RMS = -10089.7042437335 0.0000052557 after 8882 LBFGS steps Proposed step size: 0.0000182893 New energy: -10089.7042437308 LBFGS step = 0.000018289 Function value and RMS = -10089.7042437308 0.0000078573 after 8883 LBFGS steps Proposed step size: 0.0000277785 New energy: -10089.7042436870 LBFGS step = 0.000027779 Function value and RMS = -10089.7042436870 0.0000066288 after 8884 LBFGS steps Proposed step size: 0.0000063474 New energy: -10089.7042436870 LBFGS step = 0.000006347 Function value and RMS = -10089.7042436870 0.0000050145 after 8885 LBFGS steps Proposed step size: 0.0000123301 New energy: -10089.7042435976 LBFGS step = 0.000012330 Function value and RMS = -10089.7042435976 0.0000077752 after 8886 LBFGS steps Proposed step size: 0.0000098945 New energy: -10089.7042437792 LBFGS step = 0.000009895 Function value and RMS = -10089.7042437792 0.0000072389 after 8887 LBFGS steps Proposed step size: 0.0000109191 New energy: -10089.7042436814 LBFGS step = 0.000010919 Function value and RMS = -10089.7042436814 0.0000058417 after 8888 LBFGS steps Proposed step size: 0.0000281070 New energy: -10089.7042436488 LBFGS step = 0.000028107 Function value and RMS = -10089.7042436488 0.0000071424 after 8889 LBFGS steps Proposed step size: 0.0000159499 New energy: -10089.7042436888 LBFGS step = 0.000015950 Function value and RMS = -10089.7042436888 0.0000097739 after 8890 LBFGS steps Proposed step size: 0.0000024301 New energy: -10089.7042436190 LBFGS step = 0.000002430 Function value and RMS = -10089.7042436190 0.0000065410 after 8891 LBFGS steps Proposed step size: 0.0000113820 New energy: -10089.7042436628 LBFGS step = 0.000011382 Function value and RMS = -10089.7042436628 0.0000050090 after 8892 LBFGS steps Proposed step size: 0.0000072408 New energy: -10089.7042436721 LBFGS step = 0.000007241 Function value and RMS = -10089.7042436721 0.0000053726 after 8893 LBFGS steps Proposed step size: 0.0000311185 New energy: -10089.7042436348 LBFGS step = 0.000031118 Function value and RMS = -10089.7042436348 0.0000098296 after 8894 LBFGS steps Proposed step size: 0.0000065370 New energy: -10089.7042436935 LBFGS step = 0.000006537 Function value and RMS = -10089.7042436935 0.0000064850 after 8895 LBFGS steps Proposed step size: 0.0000004160 New energy: -10089.7042437252 LBFGS step = 0.000000416 Function value and RMS = -10089.7042437252 0.0000053386 after 8896 LBFGS steps Proposed step size: 0.0000069878 New energy: -10089.7042436684 LBFGS step = 0.000006988 Function value and RMS = -10089.7042436684 0.0000049763 after 8897 LBFGS steps Proposed step size: 0.0000211987 New energy: -10089.7042437159 LBFGS step = 0.000021199 Function value and RMS = -10089.7042437159 0.0000130685 after 8898 LBFGS steps Proposed step size: 0.0000055901 New energy: -10089.7042436665 LBFGS step = 0.000005590 Function value and RMS = -10089.7042436665 0.0000060179 after 8899 LBFGS steps Proposed step size: 0.0000109674 New energy: -10089.7042437457 LBFGS step = 0.000010967 Function value and RMS = -10089.7042437457 0.0000042977 after 8900 LBFGS steps Proposed step size: 0.0000101395 New energy: -10089.7042437084 LBFGS step = 0.000010140 Function value and RMS = -10089.7042437084 0.0000049536 after 8901 LBFGS steps Proposed step size: 0.0000193476 New energy: -10089.7042436814 LBFGS step = 0.000019348 Function value and RMS = -10089.7042436814 0.0000063983 after 8902 LBFGS steps Proposed step size: 0.0000368835 New energy: -10089.7042436646 LBFGS step = 0.000036883 Function value and RMS = -10089.7042436646 0.0000208863 after 8903 LBFGS steps Proposed step size: 0.0000137712 New energy: -10089.7042436991 LBFGS step = 0.000013771 Function value and RMS = -10089.7042436991 0.0000045246 after 8904 LBFGS steps Proposed step size: 0.0000018235 New energy: -10089.7042436907 LBFGS step = 0.000001824 Function value and RMS = -10089.7042436907 0.0000036296 after 8905 LBFGS steps Proposed step size: 0.0000046038 New energy: -10089.7042437121 LBFGS step = 0.000004604 Function value and RMS = -10089.7042437121 0.0000047527 after 8906 LBFGS steps Proposed step size: 0.0000145643 New energy: -10089.7042436656 LBFGS step = 0.000014564 Function value and RMS = -10089.7042436656 0.0000065419 after 8907 LBFGS steps Proposed step size: 0.0000344600 New energy: -10089.7042436507 LBFGS step = 0.000034460 Function value and RMS = -10089.7042436507 0.0000111731 after 8908 LBFGS steps Proposed step size: 0.0000018781 New energy: -10089.7042437261 LBFGS step = 0.000001878 Function value and RMS = -10089.7042437261 0.0000041986 after 8909 LBFGS steps Proposed step size: 0.0000044403 New energy: -10089.7042436544 LBFGS step = 0.000004440 Function value and RMS = -10089.7042436544 0.0000042373 after 8910 LBFGS steps Proposed step size: 0.0000099317 New energy: -10089.7042436711 LBFGS step = 0.000009932 Function value and RMS = -10089.7042436711 0.0000053868 after 8911 LBFGS steps Proposed step size: 0.0000203594 New energy: -10089.7042437131 LBFGS step = 0.000020359 Function value and RMS = -10089.7042437131 0.0000121692 after 8912 LBFGS steps Proposed step size: 0.0000129647 New energy: -10089.7042437037 LBFGS step = 0.000012965 Function value and RMS = -10089.7042437037 0.0000054044 after 8913 LBFGS steps Proposed step size: 0.0000062568 New energy: -10089.7042436702 LBFGS step = 0.000006257 Function value and RMS = -10089.7042436702 0.0000040236 after 8914 LBFGS steps Proposed step size: 0.0000084936 New energy: -10089.7042436907 LBFGS step = 0.000008494 Function value and RMS = -10089.7042436907 0.0000049774 after 8915 LBFGS steps Proposed step size: 0.0000163070 New energy: -10089.7042437065 LBFGS step = 0.000016307 Function value and RMS = -10089.7042437065 0.0000081507 after 8916 LBFGS steps Proposed step size: 0.0000150634 New energy: -10089.7042436833 LBFGS step = 0.000015063 Function value and RMS = -10089.7042436833 0.0000050984 after 8917 LBFGS steps Proposed step size: 0.0000105619 New energy: -10089.7042436348 LBFGS step = 0.000010562 Function value and RMS = -10089.7042436348 0.0000042406 after 8918 LBFGS steps Proposed step size: 0.0000155512 New energy: -10089.7042436702 LBFGS step = 0.000015551 Function value and RMS = -10089.7042436702 0.0000073321 after 8919 LBFGS steps Proposed step size: 0.0000057794 New energy: -10089.7042437140 LBFGS step = 0.000005779 Function value and RMS = -10089.7042437140 0.0000055520 after 8920 LBFGS steps Proposed step size: 0.0000073985 New energy: -10089.7042436944 LBFGS step = 0.000007398 Function value and RMS = -10089.7042436944 0.0000051085 after 8921 LBFGS steps Proposed step size: 0.0000138368 New energy: -10089.7042436730 LBFGS step = 0.000013837 Function value and RMS = -10089.7042436730 0.0000055101 after 8922 LBFGS steps Proposed step size: 0.0000200458 New energy: -10089.7042437494 LBFGS step = 0.000020046 Function value and RMS = -10089.7042437494 0.0000100482 after 8923 LBFGS steps Proposed step size: 0.0000025894 New energy: -10089.7042436963 LBFGS step = 0.000002589 Function value and RMS = -10089.7042436963 0.0000048419 after 8924 LBFGS steps Proposed step size: 0.0000052643 New energy: -10089.7042437140 LBFGS step = 0.000005264 Function value and RMS = -10089.7042437140 0.0000041093 after 8925 LBFGS steps Proposed step size: 0.0000084705 New energy: -10089.7042436870 LBFGS step = 0.000008470 Function value and RMS = -10089.7042436870 0.0000048786 after 8926 LBFGS steps Proposed step size: 0.0000141551 New energy: -10089.7042437224 LBFGS step = 0.000014155 Function value and RMS = -10089.7042437224 0.0000058688 after 8927 LBFGS steps Proposed step size: 0.0000255929 New energy: -10089.7042436786 LBFGS step = 0.000025593 Function value and RMS = -10089.7042436786 0.0000122359 after 8928 LBFGS steps Proposed step size: 0.0000029724 New energy: -10089.7042436348 LBFGS step = 0.000002972 Function value and RMS = -10089.7042436348 0.0000037321 after 8929 LBFGS steps Proposed step size: 0.0000004313 New energy: -10089.7042437503 LBFGS step = 0.000000431 Function value and RMS = -10089.7042437503 0.0000036307 after 8930 LBFGS steps Proposed step size: 0.0000043541 New energy: -10089.7042437131 LBFGS step = 0.000004354 Function value and RMS = -10089.7042437131 0.0000046779 after 8931 LBFGS steps Proposed step size: 0.0000117463 New energy: -10089.7042436246 LBFGS step = 0.000011746 Function value and RMS = -10089.7042436246 0.0000100632 after 8932 LBFGS steps Proposed step size: 0.0000107273 New energy: -10089.7042436777 LBFGS step = 0.000010727 Function value and RMS = -10089.7042436777 0.0000046434 after 8933 LBFGS steps Proposed step size: 0.0000085755 New energy: -10089.7042437000 LBFGS step = 0.000008575 Function value and RMS = -10089.7042437000 0.0000035589 after 8934 LBFGS steps Proposed step size: 0.0000101952 New energy: -10089.7042437168 LBFGS step = 0.000010195 Function value and RMS = -10089.7042437168 0.0000044983 after 8935 LBFGS steps Proposed step size: 0.0000142726 New energy: -10089.7042436115 LBFGS step = 0.000014273 Function value and RMS = -10089.7042436115 0.0000084333 after 8936 LBFGS steps Proposed step size: 0.0000075265 New energy: -10089.7042436777 LBFGS step = 0.000007527 Function value and RMS = -10089.7042436777 0.0000047579 after 8937 LBFGS steps Proposed step size: 0.0000047768 New energy: -10089.7042436795 LBFGS step = 0.000004777 Function value and RMS = -10089.7042436795 0.0000037799 after 8938 LBFGS steps Proposed step size: 0.0000060623 New energy: -10089.7042436944 LBFGS step = 0.000006062 Function value and RMS = -10089.7042436944 0.0000048759 after 8939 LBFGS steps Proposed step size: 0.0000133316 New energy: -10089.7042437037 LBFGS step = 0.000013332 Function value and RMS = -10089.7042437037 0.0000084071 after 8940 LBFGS steps Proposed step size: 0.0000072775 New energy: -10089.7042436507 LBFGS step = 0.000007277 Function value and RMS = -10089.7042436507 0.0000048268 after 8941 LBFGS steps Proposed step size: 0.0000107804 New energy: -10089.7042437261 LBFGS step = 0.000010780 Function value and RMS = -10089.7042437261 0.0000043014 after 8942 LBFGS steps Proposed step size: 0.0000099540 New energy: -10089.7042437037 LBFGS step = 0.000009954 Function value and RMS = -10089.7042437037 0.0000050599 after 8943 LBFGS steps Proposed step size: 0.0000231928 New energy: -10089.7042437037 LBFGS step = 0.000023193 Function value and RMS = -10089.7042437037 0.0000091979 after 8944 LBFGS steps Proposed step size: 0.0000053748 New energy: -10089.7042437419 LBFGS step = 0.000005375 Function value and RMS = -10089.7042437419 0.0000042148 after 8945 LBFGS steps Proposed step size: 0.0000020542 New energy: -10089.7042436898 LBFGS step = 0.000002054 Function value and RMS = -10089.7042436898 0.0000039471 after 8946 LBFGS steps Proposed step size: 0.0000054417 New energy: -10089.7042437298 LBFGS step = 0.000005442 Function value and RMS = -10089.7042437298 0.0000045457 after 8947 LBFGS steps Proposed step size: 0.0000142902 New energy: -10089.7042436283 LBFGS step = 0.000014290 Function value and RMS = -10089.7042436283 0.0000094818 after 8948 LBFGS steps Proposed step size: 0.0000088138 New energy: -10089.7042437149 LBFGS step = 0.000008814 Function value and RMS = -10089.7042437149 0.0000044968 after 8949 LBFGS steps Proposed step size: 0.0000075919 New energy: -10089.7042437308 LBFGS step = 0.000007592 Function value and RMS = -10089.7042437308 0.0000036258 after 8950 LBFGS steps Proposed step size: 0.0000091976 New energy: -10089.7042437252 LBFGS step = 0.000009198 Function value and RMS = -10089.7042437252 0.0000042950 after 8951 LBFGS steps Proposed step size: 0.0000145687 New energy: -10089.7042437289 LBFGS step = 0.000014569 Function value and RMS = -10089.7042437289 0.0000084261 after 8952 LBFGS steps Proposed step size: 0.0000093638 New energy: -10089.7042437047 LBFGS step = 0.000009364 Function value and RMS = -10089.7042437047 0.0000044617 after 8953 LBFGS steps Proposed step size: 0.0000056155 New energy: -10089.7042437010 LBFGS step = 0.000005616 Function value and RMS = -10089.7042437010 0.0000034966 after 8954 LBFGS steps Proposed step size: 0.0000059810 New energy: -10089.7042437103 LBFGS step = 0.000005981 Function value and RMS = -10089.7042437103 0.0000044060 after 8955 LBFGS steps Proposed step size: 0.0000128959 New energy: -10089.7042437494 LBFGS step = 0.000012896 Function value and RMS = -10089.7042437494 0.0000088272 after 8956 LBFGS steps Proposed step size: 0.0000035735 New energy: -10089.7042437298 LBFGS step = 0.000003573 Function value and RMS = -10089.7042437298 0.0000044002 after 8957 LBFGS steps Proposed step size: 0.0000068135 New energy: -10089.7042436609 LBFGS step = 0.000006814 Function value and RMS = -10089.7042436609 0.0000037982 after 8958 LBFGS steps Proposed step size: 0.0000083188 New energy: -10089.7042436711 LBFGS step = 0.000008319 Function value and RMS = -10089.7042436711 0.0000042798 after 8959 LBFGS steps Proposed step size: 0.0000147486 New energy: -10089.7042436888 LBFGS step = 0.000014749 Function value and RMS = -10089.7042436888 0.0000074542 after 8960 LBFGS steps Proposed step size: 0.0000159744 New energy: -10089.7042436842 LBFGS step = 0.000015974 Function value and RMS = -10089.7042436842 0.0000044390 after 8961 LBFGS steps Proposed step size: 0.0000003474 New energy: -10089.7042437121 LBFGS step = 0.000000347 Function value and RMS = -10089.7042437121 0.0000032354 after 8962 LBFGS steps Proposed step size: 0.0000027904 New energy: -10089.7042436562 LBFGS step = 0.000002790 Function value and RMS = -10089.7042436562 0.0000048183 after 8963 LBFGS steps Proposed step size: 0.0000074999 New energy: -10089.7042437093 LBFGS step = 0.000007500 Function value and RMS = -10089.7042437093 0.0000066133 after 8964 LBFGS steps Proposed step size: 0.0000044981 New energy: -10089.7042436842 LBFGS step = 0.000004498 Function value and RMS = -10089.7042436842 0.0000042184 after 8965 LBFGS steps Proposed step size: 0.0000136709 New energy: -10089.7042436628 LBFGS step = 0.000013671 Function value and RMS = -10089.7042436628 0.0000034007 after 8966 LBFGS steps Proposed step size: 0.0000059188 New energy: -10089.7042436227 LBFGS step = 0.000005919 Function value and RMS = -10089.7042436227 0.0000039766 after 8967 LBFGS steps Proposed step size: 0.0000193626 New energy: -10089.7042436842 LBFGS step = 0.000019363 Function value and RMS = -10089.7042436842 0.0000060926 after 8968 LBFGS steps Proposed step size: 0.0000052068 New energy: -10089.7042436898 LBFGS step = 0.000005207 Function value and RMS = -10089.7042436898 0.0000061416 after 8969 LBFGS steps Proposed step size: 0.0000023528 New energy: -10089.7042437000 LBFGS step = 0.000002353 Function value and RMS = -10089.7042437000 0.0000039211 after 8970 LBFGS steps Proposed step size: 0.0000011877 New energy: -10089.7042436749 LBFGS step = 0.000001188 Function value and RMS = -10089.7042436749 0.0000034700 after 8971 LBFGS steps Proposed step size: 0.0000052610 New energy: -10089.7042437438 LBFGS step = 0.000005261 Function value and RMS = -10089.7042437438 0.0000042068 after 8972 LBFGS steps Proposed step size: 0.0000148639 New energy: -10089.7042436693 LBFGS step = 0.000014864 Function value and RMS = -10089.7042436693 0.0000072564 after 8973 LBFGS steps Proposed step size: 0.0000108896 New energy: -10089.7042437112 LBFGS step = 0.000010890 Function value and RMS = -10089.7042437112 0.0000045772 after 8974 LBFGS steps Proposed step size: 0.0000037939 New energy: -10089.7042436525 LBFGS step = 0.000003794 Function value and RMS = -10089.7042436525 0.0000033633 after 8975 LBFGS steps Proposed step size: 0.0000065295 New energy: -10089.7042436088 LBFGS step = 0.000006530 Function value and RMS = -10089.7042436088 0.0000038421 after 8976 LBFGS steps Proposed step size: 0.0000069100 New energy: -10089.7042435948 LBFGS step = 0.000006910 Function value and RMS = -10089.7042435948 0.0000057747 after 8977 LBFGS steps Proposed step size: 0.0000072394 New energy: -10089.7042436609 LBFGS step = 0.000007239 Function value and RMS = -10089.7042436609 0.0000042374 after 8978 LBFGS steps Proposed step size: 0.0000056673 New energy: -10089.7042436888 LBFGS step = 0.000005667 Function value and RMS = -10089.7042436888 0.0000041730 after 8979 LBFGS steps Proposed step size: 0.0000055965 New energy: -10089.7042436702 LBFGS step = 0.000005597 Function value and RMS = -10089.7042436702 0.0000047254 after 8980 LBFGS steps Proposed step size: 0.0000040234 New energy: -10089.7042436618 LBFGS step = 0.000004023 Function value and RMS = -10089.7042436618 0.0000042112 after 8981 LBFGS steps Proposed step size: 0.0000108860 New energy: -10089.7042437186 LBFGS step = 0.000010886 Function value and RMS = -10089.7042437186 0.0000048761 after 8982 LBFGS steps Proposed step size: 0.0000104441 New energy: -10089.7042436963 LBFGS step = 0.000010444 Function value and RMS = -10089.7042436963 0.0000096069 after 8983 LBFGS steps Proposed step size: 0.0000002639 New energy: -10089.7042436609 LBFGS step = 0.000000264 Function value and RMS = -10089.7042436609 0.0000038614 after 8984 LBFGS steps Proposed step size: 0.0000016627 New energy: -10089.7042436749 LBFGS step = 0.000001663 Function value and RMS = -10089.7042436749 0.0000029830 after 8985 LBFGS steps Proposed step size: 0.0000042861 New energy: -10089.7042436618 LBFGS step = 0.000004286 Function value and RMS = -10089.7042436618 0.0000038660 after 8986 LBFGS steps Proposed step size: 0.0000066896 New energy: -10089.7042437233 LBFGS step = 0.000006690 Function value and RMS = -10089.7042437233 0.0000042304 after 8987 LBFGS steps Proposed step size: 0.0000174111 New energy: -10089.7042437037 LBFGS step = 0.000017411 Function value and RMS = -10089.7042437037 0.0000161530 after 8988 LBFGS steps Proposed step size: 0.0000009651 New energy: -10089.7042436991 LBFGS step = 0.000000965 Function value and RMS = -10089.7042436991 0.0000037006 after 8989 LBFGS steps Proposed step size: 0.0000009248 New energy: -10089.7042437308 LBFGS step = 0.000000925 Function value and RMS = -10089.7042437308 0.0000026078 after 8990 LBFGS steps Proposed step size: 0.0000057553 New energy: -10089.7042436590 LBFGS step = 0.000005755 Function value and RMS = -10089.7042436590 0.0000034029 after 8991 LBFGS steps Proposed step size: 0.0000077096 New energy: -10089.7042436721 LBFGS step = 0.000007710 Function value and RMS = -10089.7042436721 0.0000041030 after 8992 LBFGS steps Proposed step size: 0.0000208465 New energy: -10089.7042436674 LBFGS step = 0.000020847 Function value and RMS = -10089.7042436674 0.0000123165 after 8993 LBFGS steps Proposed step size: 0.0000035545 New energy: -10089.7042436516 LBFGS step = 0.000003554 Function value and RMS = -10089.7042436516 0.0000030620 after 8994 LBFGS steps Proposed step size: 0.0000002881 New energy: -10089.7042436711 LBFGS step = 0.000000288 Function value and RMS = -10089.7042436711 0.0000028051 after 8995 LBFGS steps Proposed step size: 0.0000035931 New energy: -10089.7042437131 LBFGS step = 0.000003593 Function value and RMS = -10089.7042437131 0.0000037815 after 8996 LBFGS steps Proposed step size: 0.0000086420 New energy: -10089.7042436209 LBFGS step = 0.000008642 Function value and RMS = -10089.7042436209 0.0000090630 after 8997 LBFGS steps Proposed step size: 0.0000049792 New energy: -10089.7042436292 LBFGS step = 0.000004979 Function value and RMS = -10089.7042436292 0.0000038111 after 8998 LBFGS steps Proposed step size: 0.0000053906 New energy: -10089.7042436795 LBFGS step = 0.000005391 Function value and RMS = -10089.7042436795 0.0000028853 after 8999 LBFGS steps Proposed step size: 0.0000064644 New energy: -10089.7042437159 LBFGS step = 0.000006464 Function value and RMS = -10089.7042437159 0.0000035945 after 9000 LBFGS steps Proposed step size: 0.0000095519 New energy: -10089.7042436767 LBFGS step = 0.000009552 Function value and RMS = -10089.7042436767 0.0000046592 after 9001 LBFGS steps Proposed step size: 0.0000185982 New energy: -10089.7042436963 LBFGS step = 0.000018598 Function value and RMS = -10089.7042436963 0.0000117777 after 9002 LBFGS steps Proposed step size: 0.0000040918 New energy: -10089.7042437159 LBFGS step = 0.000004092 Function value and RMS = -10089.7042437159 0.0000033254 after 9003 LBFGS steps Proposed step size: 0.0000014873 New energy: -10089.7042437084 LBFGS step = 0.000001487 Function value and RMS = -10089.7042437084 0.0000029524 after 9004 LBFGS steps Proposed step size: 0.0000018902 New energy: -10089.7042437168 LBFGS step = 0.000001890 Function value and RMS = -10089.7042437168 0.0000039807 after 9005 LBFGS steps Proposed step size: 0.0000076108 New energy: -10089.7042436823 LBFGS step = 0.000007611 Function value and RMS = -10089.7042436823 0.0000050842 after 9006 LBFGS steps Proposed step size: 0.0000189544 New energy: -10089.7042437792 LBFGS step = 0.000018954 Function value and RMS = -10089.7042437792 0.0000112483 after 9007 LBFGS steps Proposed step size: 0.0000020258 New energy: -10089.7042437037 LBFGS step = 0.000002026 Function value and RMS = -10089.7042437037 0.0000035326 after 9008 LBFGS steps Proposed step size: 0.0000028818 New energy: -10089.7042437475 LBFGS step = 0.000002882 Function value and RMS = -10089.7042437475 0.0000031707 after 9009 LBFGS steps Proposed step size: 0.0000066056 New energy: -10089.7042436916 LBFGS step = 0.000006606 Function value and RMS = -10089.7042436916 0.0000041974 after 9010 LBFGS steps Proposed step size: 0.0000098408 New energy: -10089.7042437531 LBFGS step = 0.000009841 Function value and RMS = -10089.7042437531 0.0000057746 after 9011 LBFGS steps Proposed step size: 0.0000161685 New energy: -10089.7042436721 LBFGS step = 0.000016169 Function value and RMS = -10089.7042436721 0.0000079479 after 9012 LBFGS steps Proposed step size: 0.0000014071 New energy: -10089.7042437317 LBFGS step = 0.000001407 Function value and RMS = -10089.7042437317 0.0000031944 after 9013 LBFGS steps Proposed step size: 0.0000008381 New energy: -10089.7042437140 LBFGS step = 0.000000838 Function value and RMS = -10089.7042437140 0.0000034271 after 9014 LBFGS steps Proposed step size: 0.0000032601 New energy: -10089.7042436814 LBFGS step = 0.000003260 Function value and RMS = -10089.7042436814 0.0000041757 after 9015 LBFGS steps Proposed step size: 0.0000119624 New energy: -10089.7042437103 LBFGS step = 0.000011962 Function value and RMS = -10089.7042437103 0.0000102845 after 9016 LBFGS steps Proposed step size: 0.0000056736 New energy: -10089.7042436702 LBFGS step = 0.000005674 Function value and RMS = -10089.7042436702 0.0000038396 after 9017 LBFGS steps Proposed step size: 0.0000057833 New energy: -10089.7042436711 LBFGS step = 0.000005783 Function value and RMS = -10089.7042436711 0.0000029784 after 9018 LBFGS steps Proposed step size: 0.0000081612 New energy: -10089.7042436572 LBFGS step = 0.000008161 Function value and RMS = -10089.7042436572 0.0000039090 after 9019 LBFGS steps Proposed step size: 0.0000097863 New energy: -10089.7042436255 LBFGS step = 0.000009786 Function value and RMS = -10089.7042436255 0.0000044566 after 9020 LBFGS steps Proposed step size: 0.0000206888 New energy: -10089.7042437093 LBFGS step = 0.000020689 Function value and RMS = -10089.7042437093 0.0000157511 after 9021 LBFGS steps Proposed step size: 0.0000047116 New energy: -10089.7042436879 LBFGS step = 0.000004712 Function value and RMS = -10089.7042436879 0.0000035743 after 9022 LBFGS steps Proposed step size: 0.0000016605 New energy: -10089.7042437205 LBFGS step = 0.000001661 Function value and RMS = -10089.7042437205 0.0000027440 after 9023 LBFGS steps Proposed step size: 0.0000015550 New energy: -10089.7042437335 LBFGS step = 0.000001555 Function value and RMS = -10089.7042437335 0.0000038263 after 9024 LBFGS steps Proposed step size: 0.0000067449 New energy: -10089.7042436516 LBFGS step = 0.000006745 Function value and RMS = -10089.7042436516 0.0000045756 after 9025 LBFGS steps Proposed step size: 0.0000202971 New energy: -10089.7042436739 LBFGS step = 0.000020297 Function value and RMS = -10089.7042436739 0.0000144916 after 9026 LBFGS steps Proposed step size: 0.0000006649 New energy: -10089.7042436684 LBFGS step = 0.000000665 Function value and RMS = -10089.7042436684 0.0000033176 after 9027 LBFGS steps Proposed step size: 0.0000021833 New energy: -10089.7042436767 LBFGS step = 0.000002183 Function value and RMS = -10089.7042436767 0.0000027351 after 9028 LBFGS steps Proposed step size: 0.0000067694 New energy: -10089.7042436367 LBFGS step = 0.000006769 Function value and RMS = -10089.7042436367 0.0000036164 after 9029 LBFGS steps Proposed step size: 0.0000076938 New energy: -10089.7042436926 LBFGS step = 0.000007694 Function value and RMS = -10089.7042436926 0.0000048714 after 9030 LBFGS steps Proposed step size: 0.0000140284 New energy: -10089.7042437112 LBFGS step = 0.000014028 Function value and RMS = -10089.7042437112 0.0000078320 after 9031 LBFGS steps Proposed step size: 0.0000021830 New energy: -10089.7042437345 LBFGS step = 0.000002183 Function value and RMS = -10089.7042437345 0.0000030124 after 9032 LBFGS steps Proposed step size: 0.0000016437 New energy: -10089.7042436777 LBFGS step = 0.000001644 Function value and RMS = -10089.7042436777 0.0000031495 after 9033 LBFGS steps Proposed step size: 0.0000020765 New energy: -10089.7042437522 LBFGS step = 0.000002076 Function value and RMS = -10089.7042437522 0.0000038974 after 9034 LBFGS steps Proposed step size: 0.0000085150 New energy: -10089.7042436926 LBFGS step = 0.000008515 Function value and RMS = -10089.7042436926 0.0000083929 after 9035 LBFGS steps Proposed step size: 0.0000074260 New energy: -10089.7042436926 LBFGS step = 0.000007426 Function value and RMS = -10089.7042436926 0.0000036274 after 9036 LBFGS steps Proposed step size: 0.0000066479 New energy: -10089.7042436972 LBFGS step = 0.000006648 Function value and RMS = -10089.7042436972 0.0000029546 after 9037 LBFGS steps Proposed step size: 0.0000080966 New energy: -10089.7042437298 LBFGS step = 0.000008097 Function value and RMS = -10089.7042437298 0.0000038693 after 9038 LBFGS steps Proposed step size: 0.0000091970 New energy: -10089.7042436982 LBFGS step = 0.000009197 Function value and RMS = -10089.7042436982 0.0000062306 after 9039 LBFGS steps Proposed step size: 0.0000059623 New energy: -10089.7042436209 LBFGS step = 0.000005962 Function value and RMS = -10089.7042436209 0.0000037432 after 9040 LBFGS steps Proposed step size: 0.0000028270 New energy: -10089.7042436814 LBFGS step = 0.000002827 Function value and RMS = -10089.7042436814 0.0000032309 after 9041 LBFGS steps Proposed step size: 0.0000057540 New energy: -10089.7042437522 LBFGS step = 0.000005754 Function value and RMS = -10089.7042437522 0.0000059556 after 9042 LBFGS steps Proposed step size: 0.0000050451 New energy: -10089.7042436861 LBFGS step = 0.000005045 Function value and RMS = -10089.7042436861 0.0000047518 after 9043 LBFGS steps Proposed step size: 0.0000058015 New energy: -10089.7042437093 LBFGS step = 0.000005801 Function value and RMS = -10089.7042437093 0.0000036185 after 9044 LBFGS steps Proposed step size: 0.0000153087 New energy: -10089.7042436861 LBFGS step = 0.000015309 Function value and RMS = -10089.7042436861 0.0000050795 after 9045 LBFGS steps Proposed step size: 0.0000095342 New energy: -10089.7042436320 LBFGS step = 0.000009534 Function value and RMS = -10089.7042436320 0.0000073136 after 9046 LBFGS steps Proposed step size: 0.0000003893 New energy: -10089.7042437037 LBFGS step = 0.000000389 Function value and RMS = -10089.7042437037 0.0000040871 after 9047 LBFGS steps Proposed step size: 0.0000018989 New energy: -10089.7042437494 LBFGS step = 0.000001899 Function value and RMS = -10089.7042437494 0.0000030664 after 9048 LBFGS steps Proposed step size: 0.0000031459 New energy: -10089.7042436562 LBFGS step = 0.000003146 Function value and RMS = -10089.7042436562 0.0000037371 after 9049 LBFGS steps Proposed step size: 0.0000081553 New energy: -10089.7042436320 LBFGS step = 0.000008155 Function value and RMS = -10089.7042436320 0.0000049039 after 9050 LBFGS steps Proposed step size: 0.0000184611 New energy: -10089.7042436441 LBFGS step = 0.000018461 Function value and RMS = -10089.7042436441 0.0000130041 after 9051 LBFGS steps Proposed step size: 0.0000040307 New energy: -10089.7042436311 LBFGS step = 0.000004031 Function value and RMS = -10089.7042436311 0.0000029782 after 9052 LBFGS steps Proposed step size: 0.0000002731 New energy: -10089.7042436786 LBFGS step = 0.000000273 Function value and RMS = -10089.7042436786 0.0000026783 after 9053 LBFGS steps Proposed step size: 0.0000037660 New energy: -10089.7042436432 LBFGS step = 0.000003766 Function value and RMS = -10089.7042436432 0.0000035300 after 9054 LBFGS steps Proposed step size: 0.0000078549 New energy: -10089.7042436609 LBFGS step = 0.000007855 Function value and RMS = -10089.7042436609 0.0000074730 after 9055 LBFGS steps Proposed step size: 0.0000080122 New energy: -10089.7042437214 LBFGS step = 0.000008012 Function value and RMS = -10089.7042437214 0.0000038932 after 9056 LBFGS steps Proposed step size: 0.0000059860 New energy: -10089.7042436665 LBFGS step = 0.000005986 Function value and RMS = -10089.7042436665 0.0000030746 after 9057 LBFGS steps Proposed step size: 0.0000077430 New energy: -10089.7042437010 LBFGS step = 0.000007743 Function value and RMS = -10089.7042437010 0.0000043110 after 9058 LBFGS steps Proposed step size: 0.0000103079 New energy: -10089.7042436693 LBFGS step = 0.000010308 Function value and RMS = -10089.7042436693 0.0000066268 after 9059 LBFGS steps Proposed step size: 0.0000030242 New energy: -10089.7042436926 LBFGS step = 0.000003024 Function value and RMS = -10089.7042436926 0.0000039090 after 9060 LBFGS steps Proposed step size: 0.0000042192 New energy: -10089.7042437121 LBFGS step = 0.000004219 Function value and RMS = -10089.7042437121 0.0000032958 after 9061 LBFGS steps Proposed step size: 0.0000052249 New energy: -10089.7042436991 LBFGS step = 0.000005225 Function value and RMS = -10089.7042436991 0.0000042510 after 9062 LBFGS steps Proposed step size: 0.0000127798 New energy: -10089.7042436516 LBFGS step = 0.000012780 Function value and RMS = -10089.7042436516 0.0000052418 after 9063 LBFGS steps Proposed step size: 0.0000080735 New energy: -10089.7042436404 LBFGS step = 0.000008073 Function value and RMS = -10089.7042436404 0.0000038385 after 9064 LBFGS steps Proposed step size: 0.0000062366 New energy: -10089.7042436898 LBFGS step = 0.000006237 Function value and RMS = -10089.7042436898 0.0000034420 after 9065 LBFGS steps Proposed step size: 0.0000064862 New energy: -10089.7042436302 LBFGS step = 0.000006486 Function value and RMS = -10089.7042436302 0.0000043033 after 9066 LBFGS steps Proposed step size: 0.0000072547 New energy: -10089.7042436404 LBFGS step = 0.000007255 Function value and RMS = -10089.7042436404 0.0000043848 after 9067 LBFGS steps Proposed step size: 0.0000071515 New energy: -10089.7042436814 LBFGS step = 0.000007152 Function value and RMS = -10089.7042436814 0.0000038025 after 9068 LBFGS steps Proposed step size: 0.0000060091 New energy: -10089.7042437000 LBFGS step = 0.000006009 Function value and RMS = -10089.7042437000 0.0000036007 after 9069 LBFGS steps Proposed step size: 0.0000047307 New energy: -10089.7042437186 LBFGS step = 0.000004731 Function value and RMS = -10089.7042437186 0.0000036527 after 9070 LBFGS steps Proposed step size: 0.0000085714 New energy: -10089.7042436488 LBFGS step = 0.000008571 Function value and RMS = -10089.7042436488 0.0000049623 after 9071 LBFGS steps Proposed step size: 0.0000060787 New energy: -10089.7042436721 LBFGS step = 0.000006079 Function value and RMS = -10089.7042436721 0.0000035523 after 9072 LBFGS steps Proposed step size: 0.0000035476 New energy: -10089.7042436684 LBFGS step = 0.000003548 Function value and RMS = -10089.7042436684 0.0000032670 after 9073 LBFGS steps Proposed step size: 0.0000075942 New energy: -10089.7042437457 LBFGS step = 0.000007594 Function value and RMS = -10089.7042437457 0.0000045039 after 9074 LBFGS steps Proposed step size: 0.0000073653 New energy: -10089.7042437373 LBFGS step = 0.000007365 Function value and RMS = -10089.7042437373 0.0000054083 after 9075 LBFGS steps Proposed step size: 0.0000026364 New energy: -10089.7042436395 LBFGS step = 0.000002636 Function value and RMS = -10089.7042436395 0.0000033021 after 9076 LBFGS steps Proposed step size: 0.0000046476 New energy: -10089.7042436702 LBFGS step = 0.000004648 Function value and RMS = -10089.7042436702 0.0000030796 after 9077 LBFGS steps Proposed step size: 0.0000035862 New energy: -10089.7042436460 LBFGS step = 0.000003586 Function value and RMS = -10089.7042436460 0.0000036897 after 9078 LBFGS steps Proposed step size: 0.0000099250 New energy: -10089.7042436795 LBFGS step = 0.000009925 Function value and RMS = -10089.7042436795 0.0000037490 after 9079 LBFGS steps Proposed step size: 0.0000109498 New energy: -10089.7042437335 LBFGS step = 0.000010950 Function value and RMS = -10089.7042437335 0.0000123935 after 9080 LBFGS steps Proposed step size: 0.0000014060 New energy: -10089.7042436684 LBFGS step = 0.000001406 Function value and RMS = -10089.7042436684 0.0000037364 after 9081 LBFGS steps Proposed step size: 0.0000007732 New energy: -10089.7042436264 LBFGS step = 0.000000773 Function value and RMS = -10089.7042436264 0.0000023795 after 9082 LBFGS steps Proposed step size: 0.0000046698 New energy: -10089.7042437261 LBFGS step = 0.000004670 Function value and RMS = -10089.7042437261 0.0000033321 after 9083 LBFGS steps Proposed step size: 0.0000062064 New energy: -10089.7042437252 LBFGS step = 0.000006206 Function value and RMS = -10089.7042437252 0.0000035792 after 9084 LBFGS steps Proposed step size: 0.0000150212 New energy: -10089.7042437531 LBFGS step = 0.000015021 Function value and RMS = -10089.7042437531 0.0000151465 after 9085 LBFGS steps Proposed step size: 0.0000005232 New energy: -10089.7042436739 LBFGS step = 0.000000523 Function value and RMS = -10089.7042436739 0.0000033954 after 9086 LBFGS steps Proposed step size: 0.0000007455 New energy: -10089.7042436823 LBFGS step = 0.000000745 Function value and RMS = -10089.7042436823 0.0000023007 after 9087 LBFGS steps Proposed step size: 0.0000049531 New energy: -10089.7042436684 LBFGS step = 0.000004953 Function value and RMS = -10089.7042436684 0.0000031191 after 9088 LBFGS steps Proposed step size: 0.0000056609 New energy: -10089.7042437028 LBFGS step = 0.000005661 Function value and RMS = -10089.7042437028 0.0000041605 after 9089 LBFGS steps Proposed step size: 0.0000129118 New energy: -10089.7042437010 LBFGS step = 0.000012912 Function value and RMS = -10089.7042437010 0.0000051571 after 9090 LBFGS steps Proposed step size: 0.0000022677 New energy: -10089.7042436395 LBFGS step = 0.000002268 Function value and RMS = -10089.7042436395 0.0000030038 after 9091 LBFGS steps Proposed step size: 0.0000021950 New energy: -10089.7042437093 LBFGS step = 0.000002195 Function value and RMS = -10089.7042437093 0.0000034937 after 9092 LBFGS steps Proposed step size: 0.0000045103 New energy: -10089.7042437028 LBFGS step = 0.000004510 Function value and RMS = -10089.7042437028 0.0000040930 after 9093 LBFGS steps Proposed step size: 0.0000123603 New energy: -10089.7042436814 LBFGS step = 0.000012360 Function value and RMS = -10089.7042436814 0.0000101398 after 9094 LBFGS steps Proposed step size: 0.0000007691 New energy: -10089.7042436805 LBFGS step = 0.000000769 Function value and RMS = -10089.7042436805 0.0000032619 after 9095 LBFGS steps Proposed step size: 0.0000021699 New energy: -10089.7042436916 LBFGS step = 0.000002170 Function value and RMS = -10089.7042436916 0.0000026558 after 9096 LBFGS steps Proposed step size: 0.0000054073 New energy: -10089.7042436358 LBFGS step = 0.000005407 Function value and RMS = -10089.7042436358 0.0000035606 after 9097 LBFGS steps Proposed step size: 0.0000094998 New energy: -10089.7042437140 LBFGS step = 0.000009500 Function value and RMS = -10089.7042437140 0.0000044090 after 9098 LBFGS steps Proposed step size: 0.0000151775 New energy: -10089.7042437159 LBFGS step = 0.000015178 Function value and RMS = -10089.7042437159 0.0000114977 after 9099 LBFGS steps Proposed step size: 0.0000023113 New energy: -10089.7042437205 LBFGS step = 0.000002311 Function value and RMS = -10089.7042437205 0.0000031661 after 9100 LBFGS steps Proposed step size: 0.0000002259 New energy: -10089.7042437196 LBFGS step = 0.000000226 Function value and RMS = -10089.7042437196 0.0000025049 after 9101 LBFGS steps Proposed step size: 0.0000030602 New energy: -10089.7042437140 LBFGS step = 0.000003060 Function value and RMS = -10089.7042437140 0.0000034810 after 9102 LBFGS steps Proposed step size: 0.0000067530 New energy: -10089.7042437335 LBFGS step = 0.000006753 Function value and RMS = -10089.7042437335 0.0000040012 after 9103 LBFGS steps Proposed step size: 0.0000203254 New energy: -10089.7042436907 LBFGS step = 0.000020325 Function value and RMS = -10089.7042436907 0.0000163883 after 9104 LBFGS steps Proposed step size: 0.0000039968 New energy: -10089.7042436600 LBFGS step = 0.000003997 Function value and RMS = -10089.7042436600 0.0000033268 after 9105 LBFGS steps Proposed step size: 0.0000013224 New energy: -10089.7042437056 LBFGS step = 0.000001322 Function value and RMS = -10089.7042437056 0.0000024183 after 9106 LBFGS steps Proposed step size: 0.0000070593 New energy: -10089.7042436805 LBFGS step = 0.000007059 Function value and RMS = -10089.7042436805 0.0000032920 after 9107 LBFGS steps Proposed step size: 0.0000073387 New energy: -10089.7042436386 LBFGS step = 0.000007339 Function value and RMS = -10089.7042436386 0.0000038712 after 9108 LBFGS steps Proposed step size: 0.0000210468 New energy: -10089.7042436954 LBFGS step = 0.000021047 Function value and RMS = -10089.7042436954 0.0000115965 after 9109 LBFGS steps Proposed step size: 0.0000017910 New energy: -10089.7042436739 LBFGS step = 0.000001791 Function value and RMS = -10089.7042436739 0.0000030741 after 9110 LBFGS steps Proposed step size: 0.0000008466 New energy: -10089.7042436618 LBFGS step = 0.000000847 Function value and RMS = -10089.7042436618 0.0000027704 after 9111 LBFGS steps Proposed step size: 0.0000041743 New energy: -10089.7042436348 LBFGS step = 0.000004174 Function value and RMS = -10089.7042436348 0.0000037724 after 9112 LBFGS steps Proposed step size: 0.0000073207 New energy: -10089.7042437186 LBFGS step = 0.000007321 Function value and RMS = -10089.7042437186 0.0000048814 after 9113 LBFGS steps Proposed step size: 0.0000200448 New energy: -10089.7042437065 LBFGS step = 0.000020045 Function value and RMS = -10089.7042437065 0.0000060967 after 9114 LBFGS steps Proposed step size: 0.0000048030 New energy: -10089.7042436814 LBFGS step = 0.000004803 Function value and RMS = -10089.7042436814 0.0000030179 after 9115 LBFGS steps Proposed step size: 0.0000022391 New energy: -10089.7042437233 LBFGS step = 0.000002239 Function value and RMS = -10089.7042437233 0.0000032683 after 9116 LBFGS steps Proposed step size: 0.0000056019 New energy: -10089.7042437084 LBFGS step = 0.000005602 Function value and RMS = -10089.7042437084 0.0000042421 after 9117 LBFGS steps Proposed step size: 0.0000130093 New energy: -10089.7042437103 LBFGS step = 0.000013009 Function value and RMS = -10089.7042437103 0.0000069056 after 9118 LBFGS steps Proposed step size: 0.0000041706 New energy: -10089.7042437289 LBFGS step = 0.000004171 Function value and RMS = -10089.7042437289 0.0000034388 after 9119 LBFGS steps Proposed step size: 0.0000037295 New energy: -10089.7042437615 LBFGS step = 0.000003730 Function value and RMS = -10089.7042437615 0.0000032192 after 9120 LBFGS steps Proposed step size: 0.0000052098 New energy: -10089.7042436861 LBFGS step = 0.000005210 Function value and RMS = -10089.7042436861 0.0000038295 after 9121 LBFGS steps Proposed step size: 0.0000125475 New energy: -10089.7042437345 LBFGS step = 0.000012548 Function value and RMS = -10089.7042437345 0.0000085782 after 9122 LBFGS steps Proposed step size: 0.0000054292 New energy: -10089.7042437512 LBFGS step = 0.000005429 Function value and RMS = -10089.7042437512 0.0000036594 after 9123 LBFGS steps Proposed step size: 0.0000042122 New energy: -10089.7042436497 LBFGS step = 0.000004212 Function value and RMS = -10089.7042436497 0.0000028698 after 9124 LBFGS steps Proposed step size: 0.0000049429 New energy: -10089.7042437140 LBFGS step = 0.000004943 Function value and RMS = -10089.7042437140 0.0000033984 after 9125 LBFGS steps Proposed step size: 0.0000085676 New energy: -10089.7042436646 LBFGS step = 0.000008568 Function value and RMS = -10089.7042436646 0.0000047446 after 9126 LBFGS steps Proposed step size: 0.0000151725 New energy: -10089.7042437047 LBFGS step = 0.000015172 Function value and RMS = -10089.7042437047 0.0000057244 after 9127 LBFGS steps Proposed step size: 0.0000008772 New energy: -10089.7042436954 LBFGS step = 0.000000877 Function value and RMS = -10089.7042436954 0.0000027937 after 9128 LBFGS steps Proposed step size: 0.0000005561 New energy: -10089.7042437252 LBFGS step = 0.000000556 Function value and RMS = -10089.7042437252 0.0000032011 after 9129 LBFGS steps Proposed step size: 0.0000032331 New energy: -10089.7042436842 LBFGS step = 0.000003233 Function value and RMS = -10089.7042436842 0.0000036155 after 9130 LBFGS steps Proposed step size: 0.0000140218 New energy: -10089.7042436581 LBFGS step = 0.000014022 Function value and RMS = -10089.7042436581 0.0000101778 after 9131 LBFGS steps Proposed step size: 0.0000026481 New energy: -10089.7042437037 LBFGS step = 0.000002648 Function value and RMS = -10089.7042437037 0.0000030813 after 9132 LBFGS steps Proposed step size: 0.0000019042 New energy: -10089.7042437438 LBFGS step = 0.000001904 Function value and RMS = -10089.7042437438 0.0000026590 after 9133 LBFGS steps Proposed step size: 0.0000060513 New energy: -10089.7042436991 LBFGS step = 0.000006051 Function value and RMS = -10089.7042436991 0.0000035845 after 9134 LBFGS steps Proposed step size: 0.0000092415 New energy: -10089.7042437252 LBFGS step = 0.000009241 Function value and RMS = -10089.7042437252 0.0000068566 after 9135 LBFGS steps Proposed step size: 0.0000060363 New energy: -10089.7042436721 LBFGS step = 0.000006036 Function value and RMS = -10089.7042436721 0.0000039419 after 9136 LBFGS steps Proposed step size: 0.0000055047 New energy: -10089.7042436982 LBFGS step = 0.000005505 Function value and RMS = -10089.7042436982 0.0000029259 after 9137 LBFGS steps Proposed step size: 0.0000049310 New energy: -10089.7042437345 LBFGS step = 0.000004931 Function value and RMS = -10089.7042437345 0.0000038560 after 9138 LBFGS steps Proposed step size: 0.0000088597 New energy: -10089.7042437149 LBFGS step = 0.000008860 Function value and RMS = -10089.7042437149 0.0000053776 after 9139 LBFGS steps Proposed step size: 0.0000044089 New energy: -10089.7042436507 LBFGS step = 0.000004409 Function value and RMS = -10089.7042436507 0.0000035022 after 9140 LBFGS steps Proposed step size: 0.0000073216 New energy: -10089.7042436982 LBFGS step = 0.000007322 Function value and RMS = -10089.7042436982 0.0000034650 after 9141 LBFGS steps Proposed step size: 0.0000066555 New energy: -10089.7042436572 LBFGS step = 0.000006656 Function value and RMS = -10089.7042436572 0.0000045125 after 9142 LBFGS steps Proposed step size: 0.0000102932 New energy: -10089.7042436926 LBFGS step = 0.000010293 Function value and RMS = -10089.7042436926 0.0000040612 after 9143 LBFGS steps Proposed step size: 0.0000088220 New energy: -10089.7042436507 LBFGS step = 0.000008822 Function value and RMS = -10089.7042436507 0.0000042770 after 9144 LBFGS steps Proposed step size: 0.0000054913 New energy: -10089.7042437224 LBFGS step = 0.000005491 Function value and RMS = -10089.7042437224 0.0000035784 after 9145 LBFGS steps Proposed step size: 0.0000030087 New energy: -10089.7042436767 LBFGS step = 0.000003009 Function value and RMS = -10089.7042436767 0.0000036076 after 9146 LBFGS steps Proposed step size: 0.0000083202 New energy: -10089.7042436451 LBFGS step = 0.000008320 Function value and RMS = -10089.7042436451 0.0000058559 after 9147 LBFGS steps Proposed step size: 0.0000072373 New energy: -10089.7042436898 LBFGS step = 0.000007237 Function value and RMS = -10089.7042436898 0.0000040883 after 9148 LBFGS steps Proposed step size: 0.0000054402 New energy: -10089.7042437112 LBFGS step = 0.000005440 Function value and RMS = -10089.7042437112 0.0000035567 after 9149 LBFGS steps Proposed step size: 0.0000090848 New energy: -10089.7042437345 LBFGS step = 0.000009085 Function value and RMS = -10089.7042437345 0.0000039294 after 9150 LBFGS steps Proposed step size: 0.0000105467 New energy: -10089.7042436870 LBFGS step = 0.000010547 Function value and RMS = -10089.7042436870 0.0000058433 after 9151 LBFGS steps Proposed step size: 0.0000056595 New energy: -10089.7042436581 LBFGS step = 0.000005659 Function value and RMS = -10089.7042436581 0.0000038874 after 9152 LBFGS steps Proposed step size: 0.0000054357 New energy: -10089.7042437037 LBFGS step = 0.000005436 Function value and RMS = -10089.7042437037 0.0000033451 after 9153 LBFGS steps Proposed step size: 0.0000050219 New energy: -10089.7042437103 LBFGS step = 0.000005022 Function value and RMS = -10089.7042437103 0.0000040832 after 9154 LBFGS steps Proposed step size: 0.0000106229 New energy: -10089.7042436749 LBFGS step = 0.000010623 Function value and RMS = -10089.7042436749 0.0000044243 after 9155 LBFGS steps Proposed step size: 0.0000091636 New energy: -10089.7042436656 LBFGS step = 0.000009164 Function value and RMS = -10089.7042436656 0.0000044216 after 9156 LBFGS steps Proposed step size: 0.0000037984 New energy: -10089.7042437717 LBFGS step = 0.000003798 Function value and RMS = -10089.7042437717 0.0000033670 after 9157 LBFGS steps Proposed step size: 0.0000076333 New energy: -10089.7042437010 LBFGS step = 0.000007633 Function value and RMS = -10089.7042437010 0.0000041958 after 9158 LBFGS steps Proposed step size: 0.0000063643 New energy: -10089.7042436777 LBFGS step = 0.000006364 Function value and RMS = -10089.7042436777 0.0000042916 after 9159 LBFGS steps Proposed step size: 0.0000056594 New energy: -10089.7042437354 LBFGS step = 0.000005659 Function value and RMS = -10089.7042437354 0.0000033825 after 9160 LBFGS steps Proposed step size: 0.0000093285 New energy: -10089.7042437112 LBFGS step = 0.000009328 Function value and RMS = -10089.7042437112 0.0000041242 after 9161 LBFGS steps Proposed step size: 0.0000100843 New energy: -10089.7042436665 LBFGS step = 0.000010084 Function value and RMS = -10089.7042436665 0.0000054558 after 9162 LBFGS steps Proposed step size: 0.0000024712 New energy: -10089.7042437363 LBFGS step = 0.000002471 Function value and RMS = -10089.7042437363 0.0000033862 after 9163 LBFGS steps Proposed step size: 0.0000050821 New energy: -10089.7042437233 LBFGS step = 0.000005082 Function value and RMS = -10089.7042437233 0.0000032159 after 9164 LBFGS steps Proposed step size: 0.0000055767 New energy: -10089.7042437391 LBFGS step = 0.000005577 Function value and RMS = -10089.7042437391 0.0000040004 after 9165 LBFGS steps Proposed step size: 0.0000146128 New energy: -10089.7042436423 LBFGS step = 0.000014613 Function value and RMS = -10089.7042436423 0.0000044781 after 9166 LBFGS steps Proposed step size: 0.0000093725 New energy: -10089.7042436572 LBFGS step = 0.000009373 Function value and RMS = -10089.7042436572 0.0000050549 after 9167 LBFGS steps Proposed step size: 0.0000033286 New energy: -10089.7042437075 LBFGS step = 0.000003329 Function value and RMS = -10089.7042437075 0.0000035990 after 9168 LBFGS steps Proposed step size: 0.0000064660 New energy: -10089.7042437205 LBFGS step = 0.000006466 Function value and RMS = -10089.7042437205 0.0000035650 after 9169 LBFGS steps Proposed step size: 0.0000087337 New energy: -10089.7042436581 LBFGS step = 0.000008734 Function value and RMS = -10089.7042436581 0.0000050168 after 9170 LBFGS steps Proposed step size: 0.0000096923 New energy: -10089.7042436954 LBFGS step = 0.000009692 Function value and RMS = -10089.7042436954 0.0000037320 after 9171 LBFGS steps Proposed step size: 0.0000100649 New energy: -10089.7042436693 LBFGS step = 0.000010065 Function value and RMS = -10089.7042436693 0.0000033940 after 9172 LBFGS steps Proposed step size: 0.0000100606 New energy: -10089.7042437103 LBFGS step = 0.000010061 Function value and RMS = -10089.7042437103 0.0000047741 after 9173 LBFGS steps Proposed step size: 0.0000044031 New energy: -10089.7042437112 LBFGS step = 0.000004403 Function value and RMS = -10089.7042437112 0.0000034205 after 9174 LBFGS steps Proposed step size: 0.0000067074 New energy: -10089.7042436479 LBFGS step = 0.000006707 Function value and RMS = -10089.7042436479 0.0000033768 after 9175 LBFGS steps Proposed step size: 0.0000068303 New energy: -10089.7042437065 LBFGS step = 0.000006830 Function value and RMS = -10089.7042437065 0.0000051307 after 9176 LBFGS steps Proposed step size: 0.0000049779 New energy: -10089.7042436684 LBFGS step = 0.000004978 Function value and RMS = -10089.7042436684 0.0000034335 after 9177 LBFGS steps Proposed step size: 0.0000067838 New energy: -10089.7042436861 LBFGS step = 0.000006784 Function value and RMS = -10089.7042436861 0.0000031667 after 9178 LBFGS steps Proposed step size: 0.0000074824 New energy: -10089.7042436842 LBFGS step = 0.000007482 Function value and RMS = -10089.7042436842 0.0000042733 after 9179 LBFGS steps Proposed step size: 0.0000093540 New energy: -10089.7042436469 LBFGS step = 0.000009354 Function value and RMS = -10089.7042436469 0.0000040358 after 9180 LBFGS steps Proposed step size: 0.0000041246 New energy: -10089.7042436693 LBFGS step = 0.000004125 Function value and RMS = -10089.7042436693 0.0000033349 after 9181 LBFGS steps Proposed step size: 0.0000055560 New energy: -10089.7042436982 LBFGS step = 0.000005556 Function value and RMS = -10089.7042436982 0.0000035305 after 9182 LBFGS steps Proposed step size: 0.0000061824 New energy: -10089.7042437345 LBFGS step = 0.000006182 Function value and RMS = -10089.7042437345 0.0000053452 after 9183 LBFGS steps Proposed step size: 0.0000052482 New energy: -10089.7042436451 LBFGS step = 0.000005248 Function value and RMS = -10089.7042436451 0.0000034405 after 9184 LBFGS steps Proposed step size: 0.0000090047 New energy: -10089.7042437103 LBFGS step = 0.000009005 Function value and RMS = -10089.7042437103 0.0000030670 after 9185 LBFGS steps Proposed step size: 0.0000070460 New energy: -10089.7042437196 LBFGS step = 0.000007046 Function value and RMS = -10089.7042437196 0.0000049373 after 9186 LBFGS steps Proposed step size: 0.0000052005 New energy: -10089.7042436870 LBFGS step = 0.000005201 Function value and RMS = -10089.7042436870 0.0000034994 after 9187 LBFGS steps Proposed step size: 0.0000076407 New energy: -10089.7042436516 LBFGS step = 0.000007641 Function value and RMS = -10089.7042436516 0.0000034505 after 9188 LBFGS steps Proposed step size: 0.0000061317 New energy: -10089.7042436963 LBFGS step = 0.000006132 Function value and RMS = -10089.7042436963 0.0000059679 after 9189 LBFGS steps Proposed step size: 0.0000022975 New energy: -10089.7042437010 LBFGS step = 0.000002297 Function value and RMS = -10089.7042437010 0.0000036225 after 9190 LBFGS steps Proposed step size: 0.0000054522 New energy: -10089.7042436907 LBFGS step = 0.000005452 Function value and RMS = -10089.7042436907 0.0000032408 after 9191 LBFGS steps Proposed step size: 0.0000057262 New energy: -10089.7042437345 LBFGS step = 0.000005726 Function value and RMS = -10089.7042437345 0.0000038257 after 9192 LBFGS steps Proposed step size: 0.0000130765 New energy: -10089.7042437401 LBFGS step = 0.000013077 Function value and RMS = -10089.7042437401 0.0000081409 after 9193 LBFGS steps Proposed step size: 0.0000044572 New energy: -10089.7042436348 LBFGS step = 0.000004457 Function value and RMS = -10089.7042436348 0.0000032269 after 9194 LBFGS steps Proposed step size: 0.0000013537 New energy: -10089.7042437037 LBFGS step = 0.000001354 Function value and RMS = -10089.7042437037 0.0000029429 after 9195 LBFGS steps Proposed step size: 0.0000040952 New energy: -10089.7042436749 LBFGS step = 0.000004095 Function value and RMS = -10089.7042436749 0.0000037209 after 9196 LBFGS steps Proposed step size: 0.0000067210 New energy: -10089.7042437112 LBFGS step = 0.000006721 Function value and RMS = -10089.7042437112 0.0000064181 after 9197 LBFGS steps Proposed step size: 0.0000071822 New energy: -10089.7042436851 LBFGS step = 0.000007182 Function value and RMS = -10089.7042436851 0.0000034084 after 9198 LBFGS steps Proposed step size: 0.0000039494 New energy: -10089.7042436572 LBFGS step = 0.000003949 Function value and RMS = -10089.7042436572 0.0000027994 after 9199 LBFGS steps Proposed step size: 0.0000062202 New energy: -10089.7042436879 LBFGS step = 0.000006220 Function value and RMS = -10089.7042436879 0.0000039631 after 9200 LBFGS steps Proposed step size: 0.0000075381 New energy: -10089.7042436749 LBFGS step = 0.000007538 Function value and RMS = -10089.7042436749 0.0000063689 after 9201 LBFGS steps Proposed step size: 0.0000031561 New energy: -10089.7042436851 LBFGS step = 0.000003156 Function value and RMS = -10089.7042436851 0.0000038477 after 9202 LBFGS steps Proposed step size: 0.0000055307 New energy: -10089.7042437010 LBFGS step = 0.000005531 Function value and RMS = -10089.7042437010 0.0000031662 after 9203 LBFGS steps Proposed step size: 0.0000035965 New energy: -10089.7042437503 LBFGS step = 0.000003596 Function value and RMS = -10089.7042437503 0.0000036525 after 9204 LBFGS steps Proposed step size: 0.0000129792 New energy: -10089.7042436842 LBFGS step = 0.000012979 Function value and RMS = -10089.7042436842 0.0000061878 after 9205 LBFGS steps Proposed step size: 0.0000048707 New energy: -10089.7042437159 LBFGS step = 0.000004871 Function value and RMS = -10089.7042437159 0.0000036363 after 9206 LBFGS steps Proposed step size: 0.0000018378 New energy: -10089.7042436851 LBFGS step = 0.000001838 Function value and RMS = -10089.7042436851 0.0000031731 after 9207 LBFGS steps Proposed step size: 0.0000046159 New energy: -10089.7042436982 LBFGS step = 0.000004616 Function value and RMS = -10089.7042436982 0.0000036697 after 9208 LBFGS steps Proposed step size: 0.0000094247 New energy: -10089.7042436898 LBFGS step = 0.000009425 Function value and RMS = -10089.7042436898 0.0000062684 after 9209 LBFGS steps Proposed step size: 0.0000061670 New energy: -10089.7042437149 LBFGS step = 0.000006167 Function value and RMS = -10089.7042437149 0.0000037502 after 9210 LBFGS steps Proposed step size: 0.0000085147 New energy: -10089.7042437168 LBFGS step = 0.000008515 Function value and RMS = -10089.7042437168 0.0000031316 after 9211 LBFGS steps Proposed step size: 0.0000065348 New energy: -10089.7042437438 LBFGS step = 0.000006535 Function value and RMS = -10089.7042437438 0.0000040216 after 9212 LBFGS steps Proposed step size: 0.0000110650 New energy: -10089.7042436842 LBFGS step = 0.000011065 Function value and RMS = -10089.7042436842 0.0000049247 after 9213 LBFGS steps Proposed step size: 0.0000067129 New energy: -10089.7042437401 LBFGS step = 0.000006713 Function value and RMS = -10089.7042437401 0.0000034921 after 9214 LBFGS steps Proposed step size: 0.0000048599 New energy: -10089.7042437252 LBFGS step = 0.000004860 Function value and RMS = -10089.7042437252 0.0000034761 after 9215 LBFGS steps Proposed step size: 0.0000057231 New energy: -10089.7042437065 LBFGS step = 0.000005723 Function value and RMS = -10089.7042437065 0.0000044719 after 9216 LBFGS steps Proposed step size: 0.0000086145 New energy: -10089.7042436404 LBFGS step = 0.000008615 Function value and RMS = -10089.7042436404 0.0000043478 after 9217 LBFGS steps Proposed step size: 0.0000088389 New energy: -10089.7042437186 LBFGS step = 0.000008839 Function value and RMS = -10089.7042437186 0.0000034332 after 9218 LBFGS steps Proposed step size: 0.0000087971 New energy: -10089.7042436767 LBFGS step = 0.000008797 Function value and RMS = -10089.7042436767 0.0000037478 after 9219 LBFGS steps Proposed step size: 0.0000077038 New energy: -10089.7042436656 LBFGS step = 0.000007704 Function value and RMS = -10089.7042436656 0.0000045044 after 9220 LBFGS steps Proposed step size: 0.0000059472 New energy: -10089.7042436851 LBFGS step = 0.000005947 Function value and RMS = -10089.7042436851 0.0000035027 after 9221 LBFGS steps Proposed step size: 0.0000063104 New energy: -10089.7042437205 LBFGS step = 0.000006310 Function value and RMS = -10089.7042437205 0.0000037868 after 9222 LBFGS steps Proposed step size: 0.0000061169 New energy: -10089.7042437159 LBFGS step = 0.000006117 Function value and RMS = -10089.7042437159 0.0000043659 after 9223 LBFGS steps Proposed step size: 0.0000030161 New energy: -10089.7042437159 LBFGS step = 0.000003016 Function value and RMS = -10089.7042437159 0.0000033227 after 9224 LBFGS steps Proposed step size: 0.0000089002 New energy: -10089.7042437056 LBFGS step = 0.000008900 Function value and RMS = -10089.7042437056 0.0000035278 after 9225 LBFGS steps Proposed step size: 0.0000083685 New energy: -10089.7042437876 LBFGS step = 0.000008368 Function value and RMS = -10089.7042437876 0.0000053939 after 9226 LBFGS steps Proposed step size: 0.0000069671 New energy: -10089.7042438015 LBFGS step = 0.000006967 Function value and RMS = -10089.7042438015 0.0000037881 after 9227 LBFGS steps Proposed step size: 0.0000093948 New energy: -10089.7042436926 LBFGS step = 0.000009395 Function value and RMS = -10089.7042436926 0.0000035398 after 9228 LBFGS steps Proposed step size: 0.0000053096 New energy: -10089.7042436870 LBFGS step = 0.000005310 Function value and RMS = -10089.7042436870 0.0000042305 after 9229 LBFGS steps Proposed step size: 0.0000047718 New energy: -10089.7042436609 LBFGS step = 0.000004772 Function value and RMS = -10089.7042436609 0.0000038012 after 9230 LBFGS steps Proposed step size: 0.0000095544 New energy: -10089.7042437056 LBFGS step = 0.000009554 Function value and RMS = -10089.7042437056 0.0000055630 after 9231 LBFGS steps Proposed step size: 0.0000049042 New energy: -10089.7042437848 LBFGS step = 0.000004904 Function value and RMS = -10089.7042437848 0.0000038781 after 9232 LBFGS steps Proposed step size: 0.0000035332 New energy: -10089.7042437298 LBFGS step = 0.000003533 Function value and RMS = -10089.7042437298 0.0000035334 after 9233 LBFGS steps Proposed step size: 0.0000107239 New energy: -10089.7042437140 LBFGS step = 0.000010724 Function value and RMS = -10089.7042437140 0.0000041966 after 9234 LBFGS steps Proposed step size: 0.0000129423 New energy: -10089.7042437280 LBFGS step = 0.000012942 Function value and RMS = -10089.7042437280 0.0000087903 after 9235 LBFGS steps Proposed step size: 0.0000008248 New energy: -10089.7042437373 LBFGS step = 0.000000825 Function value and RMS = -10089.7042437373 0.0000037708 after 9236 LBFGS steps Proposed step size: 0.0000032538 New energy: -10089.7042437037 LBFGS step = 0.000003254 Function value and RMS = -10089.7042437037 0.0000028159 after 9237 LBFGS steps Proposed step size: 0.0000058201 New energy: -10089.7042436851 LBFGS step = 0.000005820 Function value and RMS = -10089.7042436851 0.0000036369 after 9238 LBFGS steps Proposed step size: 0.0000096735 New energy: -10089.7042437224 LBFGS step = 0.000009673 Function value and RMS = -10089.7042437224 0.0000040634 after 9239 LBFGS steps Proposed step size: 0.0000240228 New energy: -10089.7042436078 LBFGS step = 0.000024023 Function value and RMS = -10089.7042436078 0.0000170505 after 9240 LBFGS steps Proposed step size: 0.0000051342 New energy: -10089.7042436954 LBFGS step = 0.000005134 Function value and RMS = -10089.7042436954 0.0000031206 after 9241 LBFGS steps Proposed step size: 0.0000001955 New energy: -10089.7042436814 LBFGS step = 0.000000196 Function value and RMS = -10089.7042436814 0.0000024518 after 9242 LBFGS steps Proposed step size: 0.0000061356 New energy: -10089.7042436898 LBFGS step = 0.000006136 Function value and RMS = -10089.7042436898 0.0000033321 after 9243 LBFGS steps Proposed step size: 0.0000087134 New energy: -10089.7042437214 LBFGS step = 0.000008713 Function value and RMS = -10089.7042437214 0.0000068768 after 9244 LBFGS steps Proposed step size: 0.0000057385 New energy: -10089.7042436404 LBFGS step = 0.000005738 Function value and RMS = -10089.7042436404 0.0000035929 after 9245 LBFGS steps Proposed step size: 0.0000088728 New energy: -10089.7042436386 LBFGS step = 0.000008873 Function value and RMS = -10089.7042436386 0.0000028346 after 9246 LBFGS steps Proposed step size: 0.0000071828 New energy: -10089.7042436646 LBFGS step = 0.000007183 Function value and RMS = -10089.7042436646 0.0000033551 after 9247 LBFGS steps Proposed step size: 0.0000138185 New energy: -10089.7042436907 LBFGS step = 0.000013819 Function value and RMS = -10089.7042436907 0.0000057661 after 9248 LBFGS steps Proposed step size: 0.0000097162 New energy: -10089.7042437233 LBFGS step = 0.000009716 Function value and RMS = -10089.7042437233 0.0000045067 after 9249 LBFGS steps Proposed step size: 0.0000002796 New energy: -10089.7042436516 LBFGS step = 0.000000280 Function value and RMS = -10089.7042436516 0.0000030354 after 9250 LBFGS steps Proposed step size: 0.0000032401 New energy: -10089.7042437382 LBFGS step = 0.000003240 Function value and RMS = -10089.7042437382 0.0000035249 after 9251 LBFGS steps Proposed step size: 0.0000074639 New energy: -10089.7042437717 LBFGS step = 0.000007464 Function value and RMS = -10089.7042437717 0.0000053503 after 9252 LBFGS steps Proposed step size: 0.0000075516 New energy: -10089.7042437084 LBFGS step = 0.000007552 Function value and RMS = -10089.7042437084 0.0000038164 after 9253 LBFGS steps Proposed step size: 0.0000129161 New energy: -10089.7042437475 LBFGS step = 0.000012916 Function value and RMS = -10089.7042437475 0.0000033967 after 9254 LBFGS steps Proposed step size: 0.0000108098 New energy: -10089.7042436339 LBFGS step = 0.000010810 Function value and RMS = -10089.7042436339 0.0000050090 after 9255 LBFGS steps Proposed step size: 0.0000018733 New energy: -10089.7042437196 LBFGS step = 0.000001873 Function value and RMS = -10089.7042437196 0.0000034879 after 9256 LBFGS steps Proposed step size: 0.0000035161 New energy: -10089.7042436730 LBFGS step = 0.000003516 Function value and RMS = -10089.7042436730 0.0000029266 after 9257 LBFGS steps Proposed step size: 0.0000038078 New energy: -10089.7042436935 LBFGS step = 0.000003808 Function value and RMS = -10089.7042436935 0.0000036912 after 9258 LBFGS steps Proposed step size: 0.0000079934 New energy: -10089.7042436767 LBFGS step = 0.000007993 Function value and RMS = -10089.7042436767 0.0000033376 after 9259 LBFGS steps Proposed step size: 0.0000097002 New energy: -10089.7042436488 LBFGS step = 0.000009700 Function value and RMS = -10089.7042436488 0.0000053850 after 9260 LBFGS steps Proposed step size: 0.0000070924 New energy: -10089.7042436600 LBFGS step = 0.000007092 Function value and RMS = -10089.7042436600 0.0000031513 after 9261 LBFGS steps Proposed step size: 0.0000042866 New energy: -10089.7042437289 LBFGS step = 0.000004287 Function value and RMS = -10089.7042437289 0.0000028576 after 9262 LBFGS steps Proposed step size: 0.0000062757 New energy: -10089.7042437261 LBFGS step = 0.000006276 Function value and RMS = -10089.7042437261 0.0000040031 after 9263 LBFGS steps Proposed step size: 0.0000071392 New energy: -10089.7042437196 LBFGS step = 0.000007139 Function value and RMS = -10089.7042437196 0.0000040410 after 9264 LBFGS steps Proposed step size: 0.0000047664 New energy: -10089.7042437335 LBFGS step = 0.000004766 Function value and RMS = -10089.7042437335 0.0000032165 after 9265 LBFGS steps Proposed step size: 0.0000100767 New energy: -10089.7042436991 LBFGS step = 0.000010077 Function value and RMS = -10089.7042436991 0.0000048277 after 9266 LBFGS steps Proposed step size: 0.0000044579 New energy: -10089.7042436479 LBFGS step = 0.000004458 Function value and RMS = -10089.7042436479 0.0000037807 after 9267 LBFGS steps Proposed step size: 0.0000028749 New energy: -10089.7042436665 LBFGS step = 0.000002875 Function value and RMS = -10089.7042436665 0.0000032893 after 9268 LBFGS steps Proposed step size: 0.0000096084 New energy: -10089.7042437345 LBFGS step = 0.000009608 Function value and RMS = -10089.7042437345 0.0000042884 after 9269 LBFGS steps Proposed step size: 0.0000080158 New energy: -10089.7042437093 LBFGS step = 0.000008016 Function value and RMS = -10089.7042437093 0.0000060402 after 9270 LBFGS steps Proposed step size: 0.0000009741 New energy: -10089.7042436823 LBFGS step = 0.000000974 Function value and RMS = -10089.7042436823 0.0000032615 after 9271 LBFGS steps Proposed step size: 0.0000040496 New energy: -10089.7042437624 LBFGS step = 0.000004050 Function value and RMS = -10089.7042437624 0.0000026719 after 9272 LBFGS steps Proposed step size: 0.0000041210 New energy: -10089.7042437429 LBFGS step = 0.000004121 Function value and RMS = -10089.7042437429 0.0000030102 after 9273 LBFGS steps Proposed step size: 0.0000117344 New energy: -10089.7042437010 LBFGS step = 0.000011734 Function value and RMS = -10089.7042437010 0.0000063334 after 9274 LBFGS steps Proposed step size: 0.0000110064 New energy: -10089.7042437494 LBFGS step = 0.000011006 Function value and RMS = -10089.7042437494 0.0000035633 after 9275 LBFGS steps Proposed step size: 0.0000005117 New energy: -10089.7042437000 LBFGS step = 0.000000512 Function value and RMS = -10089.7042437000 0.0000024502 after 9276 LBFGS steps Proposed step size: 0.0000023729 New energy: -10089.7042437280 LBFGS step = 0.000002373 Function value and RMS = -10089.7042437280 0.0000031171 after 9277 LBFGS steps Proposed step size: 0.0000068804 New energy: -10089.7042437354 LBFGS step = 0.000006880 Function value and RMS = -10089.7042437354 0.0000054613 after 9278 LBFGS steps Proposed step size: 0.0000055694 New energy: -10089.7042437419 LBFGS step = 0.000005569 Function value and RMS = -10089.7042437419 0.0000036562 after 9279 LBFGS steps Proposed step size: 0.0000123299 New energy: -10089.7042436441 LBFGS step = 0.000012330 Function value and RMS = -10089.7042436441 0.0000029927 after 9280 LBFGS steps Proposed step size: 0.0000070352 New energy: -10089.7042436888 LBFGS step = 0.000007035 Function value and RMS = -10089.7042436888 0.0000043396 after 9281 LBFGS steps Proposed step size: 0.0000041776 New energy: -10089.7042436516 LBFGS step = 0.000004178 Function value and RMS = -10089.7042436516 0.0000035116 after 9282 LBFGS steps Proposed step size: 0.0000112455 New energy: -10089.7042437047 LBFGS step = 0.000011245 Function value and RMS = -10089.7042437047 0.0000043015 after 9283 LBFGS steps Proposed step size: 0.0000059540 New energy: -10089.7042437131 LBFGS step = 0.000005954 Function value and RMS = -10089.7042437131 0.0000061053 after 9284 LBFGS steps Proposed step size: 0.0000010235 New energy: -10089.7042437177 LBFGS step = 0.000001024 Function value and RMS = -10089.7042437177 0.0000032371 after 9285 LBFGS steps Proposed step size: 0.0000019962 New energy: -10089.7042437047 LBFGS step = 0.000001996 Function value and RMS = -10089.7042437047 0.0000026765 after 9286 LBFGS steps Proposed step size: 0.0000058899 New energy: -10089.7042437270 LBFGS step = 0.000005890 Function value and RMS = -10089.7042437270 0.0000034512 after 9287 LBFGS steps Proposed step size: 0.0000110236 New energy: -10089.7042436842 LBFGS step = 0.000011024 Function value and RMS = -10089.7042436842 0.0000042705 after 9288 LBFGS steps Proposed step size: 0.0000233710 New energy: -10089.7042436954 LBFGS step = 0.000023371 Function value and RMS = -10089.7042436954 0.0000114837 after 9289 LBFGS steps Proposed step size: 0.0000043693 New energy: -10089.7042436851 LBFGS step = 0.000004369 Function value and RMS = -10089.7042436851 0.0000028133 after 9290 LBFGS steps Proposed step size: 0.0000002275 New energy: -10089.7042436954 LBFGS step = 0.000000228 Function value and RMS = -10089.7042436954 0.0000024472 after 9291 LBFGS steps Proposed step size: 0.0000045709 New energy: -10089.7042437177 LBFGS step = 0.000004571 Function value and RMS = -10089.7042437177 0.0000033108 after 9292 LBFGS steps Proposed step size: 0.0000091584 New energy: -10089.7042437177 LBFGS step = 0.000009158 Function value and RMS = -10089.7042437177 0.0000051364 after 9293 LBFGS steps Proposed step size: 0.0000161359 New energy: -10089.7042436972 LBFGS step = 0.000016136 Function value and RMS = -10089.7042436972 0.0000046603 after 9294 LBFGS steps Proposed step size: 0.0000051554 New energy: -10089.7042437326 LBFGS step = 0.000005155 Function value and RMS = -10089.7042437326 0.0000029592 after 9295 LBFGS steps Proposed step size: 0.0000066849 New energy: -10089.7042436991 LBFGS step = 0.000006685 Function value and RMS = -10089.7042436991 0.0000036027 after 9296 LBFGS steps Proposed step size: 0.0000065140 New energy: -10089.7042437224 LBFGS step = 0.000006514 Function value and RMS = -10089.7042437224 0.0000047034 after 9297 LBFGS steps Proposed step size: 0.0000083032 New energy: -10089.7042437261 LBFGS step = 0.000008303 Function value and RMS = -10089.7042437261 0.0000035472 after 9298 LBFGS steps Proposed step size: 0.0000115805 New energy: -10089.7042437019 LBFGS step = 0.000011580 Function value and RMS = -10089.7042437019 0.0000055296 after 9299 LBFGS steps Proposed step size: 0.0000045371 New energy: -10089.7042436264 LBFGS step = 0.000004537 Function value and RMS = -10089.7042436264 0.0000035234 after 9300 LBFGS steps Proposed step size: 0.0000018314 New energy: -10089.7042436013 LBFGS step = 0.000001831 Function value and RMS = -10089.7042436013 0.0000033620 after 9301 LBFGS steps Proposed step size: 0.0000076317 New energy: -10089.7042437559 LBFGS step = 0.000007632 Function value and RMS = -10089.7042437559 0.0000053457 after 9302 LBFGS steps Proposed step size: 0.0000091647 New energy: -10089.7042436749 LBFGS step = 0.000009165 Function value and RMS = -10089.7042436749 0.0000047683 after 9303 LBFGS steps Proposed step size: 0.0000025811 New energy: -10089.7042436544 LBFGS step = 0.000002581 Function value and RMS = -10089.7042436544 0.0000031925 after 9304 LBFGS steps Proposed step size: 0.0000092953 New energy: -10089.7042436413 LBFGS step = 0.000009295 Function value and RMS = -10089.7042436413 0.0000030358 after 9305 LBFGS steps Proposed step size: 0.0000056918 New energy: -10089.7042437280 LBFGS step = 0.000005692 Function value and RMS = -10089.7042437280 0.0000042224 after 9306 LBFGS steps Proposed step size: 0.0000079128 New energy: -10089.7042436814 LBFGS step = 0.000007913 Function value and RMS = -10089.7042436814 0.0000032665 after 9307 LBFGS steps Proposed step size: 0.0000108090 New energy: -10089.7042437149 LBFGS step = 0.000010809 Function value and RMS = -10089.7042437149 0.0000051737 after 9308 LBFGS steps Proposed step size: 0.0000078833 New energy: -10089.7042437280 LBFGS step = 0.000007883 Function value and RMS = -10089.7042437280 0.0000034565 after 9309 LBFGS steps Proposed step size: 0.0000029386 New energy: -10089.7042437466 LBFGS step = 0.000002939 Function value and RMS = -10089.7042437466 0.0000030692 after 9310 LBFGS steps Proposed step size: 0.0000084946 New energy: -10089.7042436507 LBFGS step = 0.000008495 Function value and RMS = -10089.7042436507 0.0000058451 after 9311 LBFGS steps Proposed step size: 0.0000065174 New energy: -10089.7042437382 LBFGS step = 0.000006517 Function value and RMS = -10089.7042437382 0.0000036305 after 9312 LBFGS steps Proposed step size: 0.0000039211 New energy: -10089.7042437429 LBFGS step = 0.000003921 Function value and RMS = -10089.7042437429 0.0000031464 after 9313 LBFGS steps Proposed step size: 0.0000118189 New energy: -10089.7042436851 LBFGS step = 0.000011819 Function value and RMS = -10089.7042436851 0.0000041344 after 9314 LBFGS steps Proposed step size: 0.0000122777 New energy: -10089.7042437065 LBFGS step = 0.000012278 Function value and RMS = -10089.7042437065 0.0000073844 after 9315 LBFGS steps Proposed step size: 0.0000013334 New energy: -10089.7042436879 LBFGS step = 0.000001333 Function value and RMS = -10089.7042436879 0.0000032641 after 9316 LBFGS steps Proposed step size: 0.0000016135 New energy: -10089.7042436767 LBFGS step = 0.000001614 Function value and RMS = -10089.7042436767 0.0000025009 after 9317 LBFGS steps Proposed step size: 0.0000051415 New energy: -10089.7042437484 LBFGS step = 0.000005141 Function value and RMS = -10089.7042437484 0.0000033373 after 9318 LBFGS steps Proposed step size: 0.0000083981 New energy: -10089.7042437242 LBFGS step = 0.000008398 Function value and RMS = -10089.7042437242 0.0000038028 after 9319 LBFGS steps Proposed step size: 0.0000227777 New energy: -10089.7042436646 LBFGS step = 0.000022778 Function value and RMS = -10089.7042436646 0.0000124636 after 9320 LBFGS steps Proposed step size: 0.0000054234 New energy: -10089.7042436460 LBFGS step = 0.000005423 Function value and RMS = -10089.7042436460 0.0000025608 after 9321 LBFGS steps Proposed step size: 0.0000006306 New energy: -10089.7042436758 LBFGS step = 0.000000631 Function value and RMS = -10089.7042436758 0.0000022791 after 9322 LBFGS steps Proposed step size: 0.0000041783 New energy: -10089.7042436535 LBFGS step = 0.000004178 Function value and RMS = -10089.7042436535 0.0000030203 after 9323 LBFGS steps Proposed step size: 0.0000064386 New energy: -10089.7042436311 LBFGS step = 0.000006439 Function value and RMS = -10089.7042436311 0.0000076952 after 9324 LBFGS steps Proposed step size: 0.0000044016 New energy: -10089.7042437084 LBFGS step = 0.000004402 Function value and RMS = -10089.7042437084 0.0000031941 after 9325 LBFGS steps Proposed step size: 0.0000052538 New energy: -10089.7042436870 LBFGS step = 0.000005254 Function value and RMS = -10089.7042436870 0.0000024301 after 9326 LBFGS steps Proposed step size: 0.0000059330 New energy: -10089.7042436758 LBFGS step = 0.000005933 Function value and RMS = -10089.7042436758 0.0000030533 after 9327 LBFGS steps Proposed step size: 0.0000085514 New energy: -10089.7042437010 LBFGS step = 0.000008551 Function value and RMS = -10089.7042437010 0.0000039523 after 9328 LBFGS steps Proposed step size: 0.0000133189 New energy: -10089.7042437233 LBFGS step = 0.000013319 Function value and RMS = -10089.7042437233 0.0000069847 after 9329 LBFGS steps Proposed step size: 0.0000028040 New energy: -10089.7042436618 LBFGS step = 0.000002804 Function value and RMS = -10089.7042436618 0.0000024918 after 9330 LBFGS steps Proposed step size: 0.0000010903 New energy: -10089.7042436469 LBFGS step = 0.000001090 Function value and RMS = -10089.7042436469 0.0000024470 after 9331 LBFGS steps Proposed step size: 0.0000030784 New energy: -10089.7042437280 LBFGS step = 0.000003078 Function value and RMS = -10089.7042437280 0.0000031879 after 9332 LBFGS steps Proposed step size: 0.0000102233 New energy: -10089.7042436814 LBFGS step = 0.000010223 Function value and RMS = -10089.7042436814 0.0000076666 after 9333 LBFGS steps Proposed step size: 0.0000040542 New energy: -10089.7042436730 LBFGS step = 0.000004054 Function value and RMS = -10089.7042436730 0.0000030767 after 9334 LBFGS steps Proposed step size: 0.0000049792 New energy: -10089.7042436926 LBFGS step = 0.000004979 Function value and RMS = -10089.7042436926 0.0000024261 after 9335 LBFGS steps Proposed step size: 0.0000066582 New energy: -10089.7042436302 LBFGS step = 0.000006658 Function value and RMS = -10089.7042436302 0.0000028470 after 9336 LBFGS steps Proposed step size: 0.0000079228 New energy: -10089.7042436907 LBFGS step = 0.000007923 Function value and RMS = -10089.7042436907 0.0000036253 after 9337 LBFGS steps Proposed step size: 0.0000160349 New energy: -10089.7042437103 LBFGS step = 0.000016035 Function value and RMS = -10089.7042437103 0.0000105744 after 9338 LBFGS steps Proposed step size: 0.0000065054 New energy: -10089.7042437103 LBFGS step = 0.000006505 Function value and RMS = -10089.7042437103 0.0000024818 after 9339 LBFGS steps Proposed step size: 0.0000014618 New energy: -10089.7042436926 LBFGS step = 0.000001462 Function value and RMS = -10089.7042436926 0.0000020101 after 9340 LBFGS steps Proposed step size: 0.0000015398 New energy: -10089.7042437438 LBFGS step = 0.000001540 Function value and RMS = -10089.7042437438 0.0000028644 after 9341 LBFGS steps Proposed step size: 0.0000066217 New energy: -10089.7042437373 LBFGS step = 0.000006622 Function value and RMS = -10089.7042437373 0.0000033818 after 9342 LBFGS steps Proposed step size: 0.0000212792 New energy: -10089.7042437270 LBFGS step = 0.000021279 Function value and RMS = -10089.7042437270 0.0000110824 after 9343 LBFGS steps Proposed step size: 0.0000006705 New energy: -10089.7042437252 LBFGS step = 0.000000671 Function value and RMS = -10089.7042437252 0.0000026745 after 9344 LBFGS steps Proposed step size: 0.0000023854 New energy: -10089.7042437308 LBFGS step = 0.000002385 Function value and RMS = -10089.7042437308 0.0000020742 after 9345 LBFGS steps Proposed step size: 0.0000080094 New energy: -10089.7042436879 LBFGS step = 0.000008009 Function value and RMS = -10089.7042436879 0.0000029658 after 9346 LBFGS steps Proposed step size: 0.0000078921 New energy: -10089.7042438099 LBFGS step = 0.000007892 Function value and RMS = -10089.7042438099 0.0000036925 after 9347 LBFGS steps Proposed step size: 0.0000175700 New energy: -10089.7042436916 LBFGS step = 0.000017570 Function value and RMS = -10089.7042436916 0.0000068250 after 9348 LBFGS steps Proposed step size: 0.0000023466 New energy: -10089.7042436926 LBFGS step = 0.000002347 Function value and RMS = -10089.7042436926 0.0000024377 after 9349 LBFGS steps Proposed step size: 0.0000016940 New energy: -10089.7042437177 LBFGS step = 0.000001694 Function value and RMS = -10089.7042437177 0.0000024514 after 9350 LBFGS steps Proposed step size: 0.0000022895 New energy: -10089.7042436842 LBFGS step = 0.000002290 Function value and RMS = -10089.7042436842 0.0000031216 after 9351 LBFGS steps Proposed step size: 0.0000095757 New energy: -10089.7042437084 LBFGS step = 0.000009576 Function value and RMS = -10089.7042437084 0.0000065758 after 9352 LBFGS steps Proposed step size: 0.0000068011 New energy: -10089.7042437578 LBFGS step = 0.000006801 Function value and RMS = -10089.7042437578 0.0000029997 after 9353 LBFGS steps Proposed step size: 0.0000081213 New energy: -10089.7042436684 LBFGS step = 0.000008121 Function value and RMS = -10089.7042436684 0.0000026231 after 9354 LBFGS steps Proposed step size: 0.0000094296 New energy: -10089.7042437373 LBFGS step = 0.000009430 Function value and RMS = -10089.7042437373 0.0000033340 after 9355 LBFGS steps Proposed step size: 0.0000115521 New energy: -10089.7042436982 LBFGS step = 0.000011552 Function value and RMS = -10089.7042436982 0.0000041079 after 9356 LBFGS steps Proposed step size: 0.0000187636 New energy: -10089.7042437065 LBFGS step = 0.000018764 Function value and RMS = -10089.7042437065 0.0000081004 after 9357 LBFGS steps Proposed step size: 0.0000054635 New energy: -10089.7042437252 LBFGS step = 0.000005463 Function value and RMS = -10089.7042437252 0.0000025589 after 9358 LBFGS steps Proposed step size: 0.0000036640 New energy: -10089.7042437233 LBFGS step = 0.000003664 Function value and RMS = -10089.7042437233 0.0000025595 after 9359 LBFGS steps Proposed step size: 0.0000008735 New energy: -10089.7042436516 LBFGS step = 0.000000874 Function value and RMS = -10089.7042436516 0.0000032237 after 9360 LBFGS steps Proposed step size: 0.0000088474 New energy: -10089.7042437093 LBFGS step = 0.000008847 Function value and RMS = -10089.7042437093 0.0000068248 after 9361 LBFGS steps Proposed step size: 0.0000074869 New energy: -10089.7042437317 LBFGS step = 0.000007487 Function value and RMS = -10089.7042437317 0.0000031451 after 9362 LBFGS steps Proposed step size: 0.0000091792 New energy: -10089.7042436907 LBFGS step = 0.000009179 Function value and RMS = -10089.7042436907 0.0000023588 after 9363 LBFGS steps Proposed step size: 0.0000108257 New energy: -10089.7042436888 LBFGS step = 0.000010826 Function value and RMS = -10089.7042436888 0.0000031953 after 9364 LBFGS steps Proposed step size: 0.0000094041 New energy: -10089.7042437093 LBFGS step = 0.000009404 Function value and RMS = -10089.7042437093 0.0000049023 after 9365 LBFGS steps Proposed step size: 0.0000060263 New energy: -10089.7042437475 LBFGS step = 0.000006026 Function value and RMS = -10089.7042437475 0.0000031461 after 9366 LBFGS steps Proposed step size: 0.0000017325 New energy: -10089.7042436851 LBFGS step = 0.000001733 Function value and RMS = -10089.7042436851 0.0000024824 after 9367 LBFGS steps Proposed step size: 0.0000013779 New energy: -10089.7042436069 LBFGS step = 0.000001378 Function value and RMS = -10089.7042436069 0.0000037845 after 9368 LBFGS steps Proposed step size: 0.0000036158 New energy: -10089.7042436898 LBFGS step = 0.000003616 Function value and RMS = -10089.7042436898 0.0000041063 after 9369 LBFGS steps Proposed step size: 0.0000055741 New energy: -10089.7042436814 LBFGS step = 0.000005574 Function value and RMS = -10089.7042436814 0.0000029907 after 9370 LBFGS steps Proposed step size: 0.0000150544 New energy: -10089.7042437103 LBFGS step = 0.000015054 Function value and RMS = -10089.7042437103 0.0000036378 after 9371 LBFGS steps Proposed step size: 0.0000066635 New energy: -10089.7042436833 LBFGS step = 0.000006663 Function value and RMS = -10089.7042436833 0.0000039089 after 9372 LBFGS steps Proposed step size: 0.0000029893 New energy: -10089.7042436469 LBFGS step = 0.000002989 Function value and RMS = -10089.7042436469 0.0000035000 after 9373 LBFGS steps Proposed step size: 0.0000087991 New energy: -10089.7042436851 LBFGS step = 0.000008799 Function value and RMS = -10089.7042436851 0.0000050826 after 9374 LBFGS steps Proposed step size: 0.0000021316 New energy: -10089.7042437075 LBFGS step = 0.000002132 Function value and RMS = -10089.7042437075 0.0000034684 after 9375 LBFGS steps Proposed step size: 0.0000002638 New energy: -10089.7042437028 LBFGS step = 0.000000264 Function value and RMS = -10089.7042437028 0.0000027354 after 9376 LBFGS steps Proposed step size: 0.0000078041 New energy: -10089.7042437075 LBFGS step = 0.000007804 Function value and RMS = -10089.7042437075 0.0000030906 after 9377 LBFGS steps Proposed step size: 0.0000077256 New energy: -10089.7042436497 LBFGS step = 0.000007726 Function value and RMS = -10089.7042436497 0.0000050394 after 9378 LBFGS steps Proposed step size: 0.0000029155 New energy: -10089.7042436684 LBFGS step = 0.000002915 Function value and RMS = -10089.7042436684 0.0000032739 after 9379 LBFGS steps Proposed step size: 0.0000115165 New energy: -10089.7042437522 LBFGS step = 0.000011516 Function value and RMS = -10089.7042437522 0.0000023795 after 9380 LBFGS steps Proposed step size: 0.0000052348 New energy: -10089.7042436572 LBFGS step = 0.000005235 Function value and RMS = -10089.7042436572 0.0000027159 after 9381 LBFGS steps Proposed step size: 0.0000161289 New energy: -10089.7042437429 LBFGS step = 0.000016129 Function value and RMS = -10089.7042437429 0.0000104278 after 9382 LBFGS steps Proposed step size: 0.0000005200 New energy: -10089.7042436665 LBFGS step = 0.000000520 Function value and RMS = -10089.7042436665 0.0000026712 after 9383 LBFGS steps Proposed step size: 0.0000008461 New energy: -10089.7042437047 LBFGS step = 0.000000846 Function value and RMS = -10089.7042437047 0.0000020035 after 9384 LBFGS steps Proposed step size: 0.0000033910 New energy: -10089.7042438006 LBFGS step = 0.000003391 Function value and RMS = -10089.7042438006 0.0000027188 after 9385 LBFGS steps Proposed step size: 0.0000065882 New energy: -10089.7042436404 LBFGS step = 0.000006588 Function value and RMS = -10089.7042436404 0.0000035430 after 9386 LBFGS steps Proposed step size: 0.0000150084 New energy: -10089.7042437224 LBFGS step = 0.000015008 Function value and RMS = -10089.7042437224 0.0000053318 after 9387 LBFGS steps Proposed step size: 0.0000031305 New energy: -10089.7042437438 LBFGS step = 0.000003130 Function value and RMS = -10089.7042437438 0.0000022673 after 9388 LBFGS steps Proposed step size: 0.0000006502 New energy: -10089.7042436935 LBFGS step = 0.000000650 Function value and RMS = -10089.7042436935 0.0000024521 after 9389 LBFGS steps Proposed step size: 0.0000038675 New energy: -10089.7042437950 LBFGS step = 0.000003867 Function value and RMS = -10089.7042437950 0.0000031235 after 9390 LBFGS steps Proposed step size: 0.0000101527 New energy: -10089.7042437959 LBFGS step = 0.000010153 Function value and RMS = -10089.7042437959 0.0000083095 after 9391 LBFGS steps Proposed step size: 0.0000002377 New energy: -10089.7042436926 LBFGS step = 0.000000238 Function value and RMS = -10089.7042436926 0.0000025874 after 9392 LBFGS steps Proposed step size: 0.0000015585 New energy: -10089.7042436786 LBFGS step = 0.000001559 Function value and RMS = -10089.7042436786 0.0000020184 after 9393 LBFGS steps Proposed step size: 0.0000041868 New energy: -10089.7042436684 LBFGS step = 0.000004187 Function value and RMS = -10089.7042436684 0.0000026586 after 9394 LBFGS steps Proposed step size: 0.0000061112 New energy: -10089.7042436488 LBFGS step = 0.000006111 Function value and RMS = -10089.7042436488 0.0000035613 after 9395 LBFGS steps Proposed step size: 0.0000123389 New energy: -10089.7042437512 LBFGS step = 0.000012339 Function value and RMS = -10089.7042437512 0.0000048393 after 9396 LBFGS steps Proposed step size: 0.0000022029 New energy: -10089.7042436907 LBFGS step = 0.000002203 Function value and RMS = -10089.7042436907 0.0000022564 after 9397 LBFGS steps Proposed step size: 0.0000003667 New energy: -10089.7042436982 LBFGS step = 0.000000367 Function value and RMS = -10089.7042436982 0.0000024247 after 9398 LBFGS steps Proposed step size: 0.0000015272 New energy: -10089.7042436553 LBFGS step = 0.000001527 Function value and RMS = -10089.7042436553 0.0000027141 after 9399 LBFGS steps Proposed step size: 0.0000087689 New energy: -10089.7042436609 LBFGS step = 0.000008769 Function value and RMS = -10089.7042436609 0.0000077175 after 9400 LBFGS steps Proposed step size: 0.0000010262 New energy: -10089.7042436916 LBFGS step = 0.000001026 Function value and RMS = -10089.7042436916 0.0000023560 after 9401 LBFGS steps Proposed step size: 0.0000018271 New energy: -10089.7042436656 LBFGS step = 0.000001827 Function value and RMS = -10089.7042436656 0.0000018765 after 9402 LBFGS steps Proposed step size: 0.0000048926 New energy: -10089.7042436535 LBFGS step = 0.000004893 Function value and RMS = -10089.7042436535 0.0000025217 after 9403 LBFGS steps Proposed step size: 0.0000061633 New energy: -10089.7042437000 LBFGS step = 0.000006163 Function value and RMS = -10089.7042437000 0.0000034185 after 9404 LBFGS steps Proposed step size: 0.0000113025 New energy: -10089.7042437429 LBFGS step = 0.000011303 Function value and RMS = -10089.7042437429 0.0000045286 after 9405 LBFGS steps Proposed step size: 0.0000013258 New energy: -10089.7042437335 LBFGS step = 0.000001326 Function value and RMS = -10089.7042437335 0.0000021126 after 9406 LBFGS steps Proposed step size: 0.0000004846 New energy: -10089.7042437457 LBFGS step = 0.000000485 Function value and RMS = -10089.7042437457 0.0000024220 after 9407 LBFGS steps Proposed step size: 0.0000018763 New energy: -10089.7042437587 LBFGS step = 0.000001876 Function value and RMS = -10089.7042437587 0.0000026702 after 9408 LBFGS steps Proposed step size: 0.0000124258 New energy: -10089.7042437047 LBFGS step = 0.000012426 Function value and RMS = -10089.7042437047 0.0000085266 after 9409 LBFGS steps Proposed step size: 0.0000016516 New energy: -10089.7042437661 LBFGS step = 0.000001652 Function value and RMS = -10089.7042437661 0.0000022760 after 9410 LBFGS steps Proposed step size: 0.0000020455 New energy: -10089.7042437121 LBFGS step = 0.000002045 Function value and RMS = -10089.7042437121 0.0000017932 after 9411 LBFGS steps Proposed step size: 0.0000060592 New energy: -10089.7042437401 LBFGS step = 0.000006059 Function value and RMS = -10089.7042437401 0.0000023633 after 9412 LBFGS steps Proposed step size: 0.0000064541 New energy: -10089.7042437345 LBFGS step = 0.000006454 Function value and RMS = -10089.7042437345 0.0000034101 after 9413 LBFGS steps Proposed step size: 0.0000106996 New energy: -10089.7042436199 LBFGS step = 0.000010700 Function value and RMS = -10089.7042436199 0.0000035637 after 9414 LBFGS steps Proposed step size: 0.0000017995 New energy: -10089.7042436814 LBFGS step = 0.000001799 Function value and RMS = -10089.7042436814 0.0000022609 after 9415 LBFGS steps Proposed step size: 0.0000005582 New energy: -10089.7042436982 LBFGS step = 0.000000558 Function value and RMS = -10089.7042436982 0.0000024708 after 9416 LBFGS steps Proposed step size: 0.0000024385 New energy: -10089.7042436767 LBFGS step = 0.000002438 Function value and RMS = -10089.7042436767 0.0000030278 after 9417 LBFGS steps Proposed step size: 0.0000081191 New energy: -10089.7042437121 LBFGS step = 0.000008119 Function value and RMS = -10089.7042437121 0.0000034790 after 9418 LBFGS steps Proposed step size: 0.0000065467 New energy: -10089.7042437065 LBFGS step = 0.000006547 Function value and RMS = -10089.7042437065 0.0000028655 after 9419 LBFGS steps Proposed step size: 0.0000046608 New energy: -10089.7042436674 LBFGS step = 0.000004661 Function value and RMS = -10089.7042436674 0.0000023987 after 9420 LBFGS steps Proposed step size: 0.0000053411 New energy: -10089.7042436702 LBFGS step = 0.000005341 Function value and RMS = -10089.7042436702 0.0000027704 after 9421 LBFGS steps Proposed step size: 0.0000046870 New energy: -10089.7042437699 LBFGS step = 0.000004687 Function value and RMS = -10089.7042437699 0.0000037517 after 9422 LBFGS steps Proposed step size: 0.0000016283 New energy: -10089.7042437419 LBFGS step = 0.000001628 Function value and RMS = -10089.7042437419 0.0000022511 after 9423 LBFGS steps Proposed step size: 0.0000017957 New energy: -10089.7042436805 LBFGS step = 0.000001796 Function value and RMS = -10089.7042436805 0.0000022072 after 9424 LBFGS steps Proposed step size: 0.0000027700 New energy: -10089.7042437019 LBFGS step = 0.000002770 Function value and RMS = -10089.7042437019 0.0000035037 after 9425 LBFGS steps Proposed step size: 0.0000050873 New energy: -10089.7042436926 LBFGS step = 0.000005087 Function value and RMS = -10089.7042436926 0.0000026683 after 9426 LBFGS steps Proposed step size: 0.0000073471 New energy: -10089.7042437578 LBFGS step = 0.000007347 Function value and RMS = -10089.7042437578 0.0000032117 after 9427 LBFGS steps Proposed step size: 0.0000050709 New energy: -10089.7042437484 LBFGS step = 0.000005071 Function value and RMS = -10089.7042437484 0.0000025191 after 9428 LBFGS steps Proposed step size: 0.0000016903 New energy: -10089.7042437084 LBFGS step = 0.000001690 Function value and RMS = -10089.7042437084 0.0000022612 after 9429 LBFGS steps Proposed step size: 0.0000055196 New energy: -10089.7042436814 LBFGS step = 0.000005520 Function value and RMS = -10089.7042436814 0.0000039586 after 9430 LBFGS steps Proposed step size: 0.0000048365 New energy: -10089.7042436255 LBFGS step = 0.000004836 Function value and RMS = -10089.7042436255 0.0000035010 after 9431 LBFGS steps Proposed step size: 0.0000003176 New energy: -10089.7042436609 LBFGS step = 0.000000318 Function value and RMS = -10089.7042436609 0.0000021382 after 9432 LBFGS steps Proposed step size: 0.0000032473 New energy: -10089.7042436842 LBFGS step = 0.000003247 Function value and RMS = -10089.7042436842 0.0000018629 after 9433 LBFGS steps Proposed step size: 0.0000046617 New energy: -10089.7042436302 LBFGS step = 0.000004662 Function value and RMS = -10089.7042436302 0.0000025039 after 9434 LBFGS steps Proposed step size: 0.0000104189 New energy: -10089.7042437466 LBFGS step = 0.000010419 Function value and RMS = -10089.7042437466 0.0000038040 after 9435 LBFGS steps Proposed step size: 0.0000048760 New energy: -10089.7042437401 LBFGS step = 0.000004876 Function value and RMS = -10089.7042437401 0.0000024063 after 9436 LBFGS steps Proposed step size: 0.0000007782 New energy: -10089.7042436656 LBFGS step = 0.000000778 Function value and RMS = -10089.7042436656 0.0000020216 after 9437 LBFGS steps Proposed step size: 0.0000018656 New energy: -10089.7042437037 LBFGS step = 0.000001866 Function value and RMS = -10089.7042437037 0.0000023492 after 9438 LBFGS steps Proposed step size: 0.0000050636 New energy: -10089.7042437969 LBFGS step = 0.000005064 Function value and RMS = -10089.7042437969 0.0000043674 after 9439 LBFGS steps Proposed step size: 0.0000022025 New energy: -10089.7042436823 LBFGS step = 0.000002203 Function value and RMS = -10089.7042436823 0.0000023109 after 9440 LBFGS steps Proposed step size: 0.0000037290 New energy: -10089.7042436982 LBFGS step = 0.000003729 Function value and RMS = -10089.7042436982 0.0000020383 after 9441 LBFGS steps Proposed step size: 0.0000032907 New energy: -10089.7042437224 LBFGS step = 0.000003291 Function value and RMS = -10089.7042437224 0.0000023233 after 9442 LBFGS steps Proposed step size: 0.0000084744 New energy: -10089.7042437308 LBFGS step = 0.000008474 Function value and RMS = -10089.7042437308 0.0000055293 after 9443 LBFGS steps Proposed step size: 0.0000006252 New energy: -10089.7042437643 LBFGS step = 0.000000625 Function value and RMS = -10089.7042437643 0.0000021356 after 9444 LBFGS steps Proposed step size: 0.0000003172 New energy: -10089.7042437289 LBFGS step = 0.000000317 Function value and RMS = -10089.7042437289 0.0000019008 after 9445 LBFGS steps Proposed step size: 0.0000014911 New energy: -10089.7042437233 LBFGS step = 0.000001491 Function value and RMS = -10089.7042437233 0.0000024371 after 9446 LBFGS steps Proposed step size: 0.0000039106 New energy: -10089.7042436926 LBFGS step = 0.000003911 Function value and RMS = -10089.7042436926 0.0000027226 after 9447 LBFGS steps Proposed step size: 0.0000102462 New energy: -10089.7042436777 LBFGS step = 0.000010246 Function value and RMS = -10089.7042436777 0.0000096732 after 9448 LBFGS steps Proposed step size: 0.0000015359 New energy: -10089.7042437056 LBFGS step = 0.000001536 Function value and RMS = -10089.7042437056 0.0000019134 after 9449 LBFGS steps Proposed step size: 0.0000005142 New energy: -10089.7042437224 LBFGS step = 0.000000514 Function value and RMS = -10089.7042437224 0.0000015997 after 9450 LBFGS steps Proposed step size: 0.0000029323 New energy: -10089.7042436590 LBFGS step = 0.000002932 Function value and RMS = -10089.7042436590 0.0000021279 after 9451 LBFGS steps Proposed step size: 0.0000036994 New energy: -10089.7042436879 LBFGS step = 0.000003699 Function value and RMS = -10089.7042436879 0.0000036780 after 9452 LBFGS steps Proposed step size: 0.0000031253 New energy: -10089.7042437186 LBFGS step = 0.000003125 Function value and RMS = -10089.7042437186 0.0000022422 after 9453 LBFGS steps Proposed step size: 0.0000019457 New energy: -10089.7042437010 LBFGS step = 0.000001946 Function value and RMS = -10089.7042437010 0.0000018367 after 9454 LBFGS steps Proposed step size: 0.0000027556 New energy: -10089.7042436814 LBFGS step = 0.000002756 Function value and RMS = -10089.7042436814 0.0000028387 after 9455 LBFGS steps Proposed step size: 0.0000017401 New energy: -10089.7042437177 LBFGS step = 0.000001740 Function value and RMS = -10089.7042437177 0.0000024049 after 9456 LBFGS steps Proposed step size: 0.0000025793 New energy: -10089.7042437484 LBFGS step = 0.000002579 Function value and RMS = -10089.7042437484 0.0000020865 after 9457 LBFGS steps Proposed step size: 0.0000048404 New energy: -10089.7042437242 LBFGS step = 0.000004840 Function value and RMS = -10089.7042437242 0.0000034236 after 9458 LBFGS steps Proposed step size: 0.0000023876 New energy: -10089.7042436739 LBFGS step = 0.000002388 Function value and RMS = -10089.7042436739 0.0000024640 after 9459 LBFGS steps Proposed step size: 0.0000028449 New energy: -10089.7042437410 LBFGS step = 0.000002845 Function value and RMS = -10089.7042437410 0.0000023985 after 9460 LBFGS steps Proposed step size: 0.0000046095 New energy: -10089.7042437810 LBFGS step = 0.000004610 Function value and RMS = -10089.7042437810 0.0000030288 after 9461 LBFGS steps Proposed step size: 0.0000057799 New energy: -10089.7042437531 LBFGS step = 0.000005780 Function value and RMS = -10089.7042437531 0.0000034234 after 9462 LBFGS steps Proposed step size: 0.0000019669 New energy: -10089.7042437037 LBFGS step = 0.000001967 Function value and RMS = -10089.7042437037 0.0000021741 after 9463 LBFGS steps Proposed step size: 0.0000031355 New energy: -10089.7042437438 LBFGS step = 0.000003136 Function value and RMS = -10089.7042437438 0.0000020408 after 9464 LBFGS steps Proposed step size: 0.0000039296 New energy: -10089.7042437531 LBFGS step = 0.000003930 Function value and RMS = -10089.7042437531 0.0000027278 after 9465 LBFGS steps Proposed step size: 0.0000061646 New energy: -10089.7042437494 LBFGS step = 0.000006165 Function value and RMS = -10089.7042437494 0.0000024927 after 9466 LBFGS steps Proposed step size: 0.0000045626 New energy: -10089.7042437093 LBFGS step = 0.000004563 Function value and RMS = -10089.7042437093 0.0000022196 after 9467 LBFGS steps Proposed step size: 0.0000055032 New energy: -10089.7042437242 LBFGS step = 0.000005503 Function value and RMS = -10089.7042437242 0.0000024857 after 9468 LBFGS steps Proposed step size: 0.0000033205 New energy: -10089.7042437149 LBFGS step = 0.000003321 Function value and RMS = -10089.7042437149 0.0000026711 after 9469 LBFGS steps Proposed step size: 0.0000029166 New energy: -10089.7042437047 LBFGS step = 0.000002917 Function value and RMS = -10089.7042437047 0.0000022596 after 9470 LBFGS steps Proposed step size: 0.0000041541 New energy: -10089.7042437056 LBFGS step = 0.000004154 Function value and RMS = -10089.7042437056 0.0000023723 after 9471 LBFGS steps Proposed step size: 0.0000039145 New energy: -10089.7042437792 LBFGS step = 0.000003914 Function value and RMS = -10089.7042437792 0.0000025209 after 9472 LBFGS steps Proposed step size: 0.0000032801 New energy: -10089.7042437065 LBFGS step = 0.000003280 Function value and RMS = -10089.7042437065 0.0000021567 after 9473 LBFGS steps Proposed step size: 0.0000045645 New energy: -10089.7042437661 LBFGS step = 0.000004564 Function value and RMS = -10089.7042437661 0.0000020566 after 9474 LBFGS steps Proposed step size: 0.0000049052 New energy: -10089.7042437242 LBFGS step = 0.000004905 Function value and RMS = -10089.7042437242 0.0000028846 after 9475 LBFGS steps Proposed step size: 0.0000030426 New energy: -10089.7042436898 LBFGS step = 0.000003043 Function value and RMS = -10089.7042436898 0.0000021746 after 9476 LBFGS steps Proposed step size: 0.0000031482 New energy: -10089.7042436451 LBFGS step = 0.000003148 Function value and RMS = -10089.7042436451 0.0000019757 after 9477 LBFGS steps Proposed step size: 0.0000040721 New energy: -10089.7042436982 LBFGS step = 0.000004072 Function value and RMS = -10089.7042436982 0.0000034093 after 9478 LBFGS steps Proposed step size: 0.0000019825 New energy: -10089.7042437345 LBFGS step = 0.000001983 Function value and RMS = -10089.7042437345 0.0000021739 after 9479 LBFGS steps Proposed step size: 0.0000029707 New energy: -10089.7042437168 LBFGS step = 0.000002971 Function value and RMS = -10089.7042437168 0.0000020925 after 9480 LBFGS steps Proposed step size: 0.0000038141 New energy: -10089.7042437000 LBFGS step = 0.000003814 Function value and RMS = -10089.7042437000 0.0000023523 after 9481 LBFGS steps Proposed step size: 0.0000061125 New energy: -10089.7042436777 LBFGS step = 0.000006113 Function value and RMS = -10089.7042436777 0.0000046383 after 9482 LBFGS steps Proposed step size: 0.0000016725 New energy: -10089.7042436972 LBFGS step = 0.000001672 Function value and RMS = -10089.7042436972 0.0000019938 after 9483 LBFGS steps Proposed step size: 0.0000010831 New energy: -10089.7042436823 LBFGS step = 0.000001083 Function value and RMS = -10089.7042436823 0.0000017943 after 9484 LBFGS steps Proposed step size: 0.0000020272 New energy: -10089.7042437140 LBFGS step = 0.000002027 Function value and RMS = -10089.7042437140 0.0000022335 after 9485 LBFGS steps Proposed step size: 0.0000048903 New energy: -10089.7042437382 LBFGS step = 0.000004890 Function value and RMS = -10089.7042437382 0.0000032581 after 9486 LBFGS steps Proposed step size: 0.0000072601 New energy: -10089.7042436711 LBFGS step = 0.000007260 Function value and RMS = -10089.7042436711 0.0000033626 after 9487 LBFGS steps Proposed step size: 0.0000014988 New energy: -10089.7042437140 LBFGS step = 0.000001499 Function value and RMS = -10089.7042437140 0.0000017509 after 9488 LBFGS steps Proposed step size: 0.0000021562 New energy: -10089.7042436739 LBFGS step = 0.000002156 Function value and RMS = -10089.7042436739 0.0000019842 after 9489 LBFGS steps Proposed step size: 0.0000025117 New energy: -10089.7042436833 LBFGS step = 0.000002512 Function value and RMS = -10089.7042436833 0.0000023510 after 9490 LBFGS steps Proposed step size: 0.0000087925 New energy: -10089.7042437121 LBFGS step = 0.000008793 Function value and RMS = -10089.7042437121 0.0000041317 after 9491 LBFGS steps Proposed step size: 0.0000010613 New energy: -10089.7042437568 LBFGS step = 0.000001061 Function value and RMS = -10089.7042437568 0.0000018209 after 9492 LBFGS steps Proposed step size: 0.0000005898 New energy: -10089.7042437075 LBFGS step = 0.000000590 Function value and RMS = -10089.7042437075 0.0000017451 after 9493 LBFGS steps Proposed step size: 0.0000026101 New energy: -10089.7042437196 LBFGS step = 0.000002610 Function value and RMS = -10089.7042437196 0.0000022115 after 9494 LBFGS steps Proposed step size: 0.0000055855 New energy: -10089.7042437270 LBFGS step = 0.000005585 Function value and RMS = -10089.7042437270 0.0000037797 after 9495 LBFGS steps Proposed step size: 0.0000029680 New energy: -10089.7042436972 LBFGS step = 0.000002968 Function value and RMS = -10089.7042436972 0.0000019932 after 9496 LBFGS steps Proposed step size: 0.0000028656 New energy: -10089.7042437131 LBFGS step = 0.000002866 Function value and RMS = -10089.7042437131 0.0000017335 after 9497 LBFGS steps Proposed step size: 0.0000032163 New energy: -10089.7042437671 LBFGS step = 0.000003216 Function value and RMS = -10089.7042437671 0.0000022435 after 9498 LBFGS steps Proposed step size: 0.0000050056 New energy: -10089.7042436358 LBFGS step = 0.000005006 Function value and RMS = -10089.7042436358 0.0000035675 after 9499 LBFGS steps Proposed step size: 0.0000026839 New energy: -10089.7042436702 LBFGS step = 0.000002684 Function value and RMS = -10089.7042436702 0.0000021566 after 9500 LBFGS steps Proposed step size: 0.0000023069 New energy: -10089.7042436693 LBFGS step = 0.000002307 Function value and RMS = -10089.7042436693 0.0000018246 after 9501 LBFGS steps Proposed step size: 0.0000031268 New energy: -10089.7042436786 LBFGS step = 0.000003127 Function value and RMS = -10089.7042436786 0.0000023434 after 9502 LBFGS steps Proposed step size: 0.0000050207 New energy: -10089.7042437438 LBFGS step = 0.000005021 Function value and RMS = -10089.7042437438 0.0000030792 after 9503 LBFGS steps Proposed step size: 0.0000039981 New energy: -10089.7042436758 LBFGS step = 0.000003998 Function value and RMS = -10089.7042436758 0.0000021026 after 9504 LBFGS steps Proposed step size: 0.0000051647 New energy: -10089.7042436935 LBFGS step = 0.000005165 Function value and RMS = -10089.7042436935 0.0000020632 after 9505 LBFGS steps Proposed step size: 0.0000043097 New energy: -10089.7042437103 LBFGS step = 0.000004310 Function value and RMS = -10089.7042437103 0.0000029047 after 9506 LBFGS steps Proposed step size: 0.0000022078 New energy: -10089.7042436851 LBFGS step = 0.000002208 Function value and RMS = -10089.7042436851 0.0000022849 after 9507 LBFGS steps Proposed step size: 0.0000043067 New energy: -10089.7042436199 LBFGS step = 0.000004307 Function value and RMS = -10089.7042436199 0.0000020245 after 9508 LBFGS steps Proposed step size: 0.0000036240 New energy: -10089.7042436535 LBFGS step = 0.000003624 Function value and RMS = -10089.7042436535 0.0000028936 after 9509 LBFGS steps Proposed step size: 0.0000028249 New energy: -10089.7042437317 LBFGS step = 0.000002825 Function value and RMS = -10089.7042437317 0.0000020311 after 9510 LBFGS steps Proposed step size: 0.0000041054 New energy: -10089.7042436972 LBFGS step = 0.000004105 Function value and RMS = -10089.7042436972 0.0000020713 after 9511 LBFGS steps Proposed step size: 0.0000042323 New energy: -10089.7042437810 LBFGS step = 0.000004232 Function value and RMS = -10089.7042437810 0.0000030550 after 9512 LBFGS steps Proposed step size: 0.0000027597 New energy: -10089.7042436935 LBFGS step = 0.000002760 Function value and RMS = -10089.7042436935 0.0000021276 after 9513 LBFGS steps Proposed step size: 0.0000022329 New energy: -10089.7042437382 LBFGS step = 0.000002233 Function value and RMS = -10089.7042437382 0.0000020078 after 9514 LBFGS steps Proposed step size: 0.0000028061 New energy: -10089.7042436711 LBFGS step = 0.000002806 Function value and RMS = -10089.7042436711 0.0000028359 after 9515 LBFGS steps Proposed step size: 0.0000039501 New energy: -10089.7042437121 LBFGS step = 0.000003950 Function value and RMS = -10089.7042437121 0.0000026101 after 9516 LBFGS steps Proposed step size: 0.0000028025 New energy: -10089.7042437159 LBFGS step = 0.000002802 Function value and RMS = -10089.7042437159 0.0000019747 after 9517 LBFGS steps Proposed step size: 0.0000036276 New energy: -10089.7042437159 LBFGS step = 0.000003628 Function value and RMS = -10089.7042437159 0.0000022850 after 9518 LBFGS steps Proposed step size: 0.0000041254 New energy: -10089.7042436777 LBFGS step = 0.000004125 Function value and RMS = -10089.7042436777 0.0000036683 after 9519 LBFGS steps Proposed step size: 0.0000016430 New energy: -10089.7042437512 LBFGS step = 0.000001643 Function value and RMS = -10089.7042437512 0.0000023987 after 9520 LBFGS steps Proposed step size: 0.0000033056 New energy: -10089.7042436944 LBFGS step = 0.000003306 Function value and RMS = -10089.7042436944 0.0000020204 after 9521 LBFGS steps Proposed step size: 0.0000024299 New energy: -10089.7042437280 LBFGS step = 0.000002430 Function value and RMS = -10089.7042437280 0.0000024224 after 9522 LBFGS steps Proposed step size: 0.0000038528 New energy: -10089.7042437959 LBFGS step = 0.000003853 Function value and RMS = -10089.7042437959 0.0000022042 after 9523 LBFGS steps Proposed step size: 0.0000051332 New energy: -10089.7042436413 LBFGS step = 0.000005133 Function value and RMS = -10089.7042436413 0.0000032736 after 9524 LBFGS steps Proposed step size: 0.0000034171 New energy: -10089.7042436851 LBFGS step = 0.000003417 Function value and RMS = -10089.7042436851 0.0000019390 after 9525 LBFGS steps Proposed step size: 0.0000019843 New energy: -10089.7042436767 LBFGS step = 0.000001984 Function value and RMS = -10089.7042436767 0.0000019550 after 9526 LBFGS steps Proposed step size: 0.0000033315 New energy: -10089.7042436916 LBFGS step = 0.000003331 Function value and RMS = -10089.7042436916 0.0000035673 after 9527 LBFGS steps Proposed step size: 0.0000028266 New energy: -10089.7042436916 LBFGS step = 0.000002827 Function value and RMS = -10089.7042436916 0.0000020124 after 9528 LBFGS steps Proposed step size: 0.0000026328 New energy: -10089.7042436656 LBFGS step = 0.000002633 Function value and RMS = -10089.7042436656 0.0000019798 after 9529 LBFGS steps Proposed step size: 0.0000042736 New energy: -10089.7042437000 LBFGS step = 0.000004274 Function value and RMS = -10089.7042437000 0.0000026803 after 9530 LBFGS steps Proposed step size: 0.0000052405 New energy: -10089.7042436786 LBFGS step = 0.000005241 Function value and RMS = -10089.7042436786 0.0000040677 after 9531 LBFGS steps Proposed step size: 0.0000003347 New energy: -10089.7042436330 LBFGS step = 0.000000335 Function value and RMS = -10089.7042436330 0.0000019492 after 9532 LBFGS steps Proposed step size: 0.0000007089 New energy: -10089.7042436963 LBFGS step = 0.000000709 Function value and RMS = -10089.7042436963 0.0000018589 after 9533 LBFGS steps Proposed step size: 0.0000015900 New energy: -10089.7042436488 LBFGS step = 0.000001590 Function value and RMS = -10089.7042436488 0.0000021485 after 9534 LBFGS steps Proposed step size: 0.0000048825 New energy: -10089.7042437140 LBFGS step = 0.000004883 Function value and RMS = -10089.7042437140 0.0000034062 after 9535 LBFGS steps Proposed step size: 0.0000073027 New energy: -10089.7042437438 LBFGS step = 0.000007303 Function value and RMS = -10089.7042437438 0.0000035181 after 9536 LBFGS steps Proposed step size: 0.0000001836 New energy: -10089.7042437382 LBFGS step = 0.000000184 Function value and RMS = -10089.7042437382 0.0000016495 after 9537 LBFGS steps Proposed step size: 0.0000010562 New energy: -10089.7042437270 LBFGS step = 0.000001056 Function value and RMS = -10089.7042437270 0.0000019230 after 9538 LBFGS steps Proposed step size: 0.0000021670 New energy: -10089.7042437587 LBFGS step = 0.000002167 Function value and RMS = -10089.7042437587 0.0000022423 after 9539 LBFGS steps Proposed step size: 0.0000069019 New energy: -10089.7042436814 LBFGS step = 0.000006902 Function value and RMS = -10089.7042436814 0.0000049892 after 9540 LBFGS steps Proposed step size: 0.0000021659 New energy: -10089.7042436963 LBFGS step = 0.000002166 Function value and RMS = -10089.7042436963 0.0000018565 after 9541 LBFGS steps Proposed step size: 0.0000005368 New energy: -10089.7042437084 LBFGS step = 0.000000537 Function value and RMS = -10089.7042437084 0.0000016409 after 9542 LBFGS steps Proposed step size: 0.0000027180 New energy: -10089.7042437503 LBFGS step = 0.000002718 Function value and RMS = -10089.7042437503 0.0000021085 after 9543 LBFGS steps Proposed step size: 0.0000048930 New energy: -10089.7042437261 LBFGS step = 0.000004893 Function value and RMS = -10089.7042437261 0.0000044894 after 9544 LBFGS steps Proposed step size: 0.0000019407 New energy: -10089.7042436898 LBFGS step = 0.000001941 Function value and RMS = -10089.7042436898 0.0000021464 after 9545 LBFGS steps Proposed step size: 0.0000024067 New energy: -10089.7042436916 LBFGS step = 0.000002407 Function value and RMS = -10089.7042436916 0.0000015865 after 9546 LBFGS steps Proposed step size: 0.0000023656 New energy: -10089.7042436907 LBFGS step = 0.000002366 Function value and RMS = -10089.7042436907 0.0000020243 after 9547 LBFGS steps Proposed step size: 0.0000046669 New energy: -10089.7042437419 LBFGS step = 0.000004667 Function value and RMS = -10089.7042437419 0.0000027124 after 9548 LBFGS steps Proposed step size: 0.0000057694 New energy: -10089.7042436767 LBFGS step = 0.000005769 Function value and RMS = -10089.7042436767 0.0000040245 after 9549 LBFGS steps Proposed step size: 0.0000001703 New energy: -10089.7042436479 LBFGS step = 0.000000170 Function value and RMS = -10089.7042436479 0.0000017599 after 9550 LBFGS steps Proposed step size: 0.0000005372 New energy: -10089.7042437335 LBFGS step = 0.000000537 Function value and RMS = -10089.7042437335 0.0000017160 after 9551 LBFGS steps Proposed step size: 0.0000015047 New energy: -10089.7042437568 LBFGS step = 0.000001505 Function value and RMS = -10089.7042437568 0.0000020127 after 9552 LBFGS steps Proposed step size: 0.0000053364 New energy: -10089.7042437466 LBFGS step = 0.000005336 Function value and RMS = -10089.7042437466 0.0000045837 after 9553 LBFGS steps Proposed step size: 0.0000045641 New energy: -10089.7042437149 LBFGS step = 0.000004564 Function value and RMS = -10089.7042437149 0.0000020676 after 9554 LBFGS steps Proposed step size: 0.0000015759 New energy: -10089.7042437131 LBFGS step = 0.000001576 Function value and RMS = -10089.7042437131 0.0000016218 after 9555 LBFGS steps Proposed step size: 0.0000032502 New energy: -10089.7042436628 LBFGS step = 0.000003250 Function value and RMS = -10089.7042436628 0.0000022488 after 9556 LBFGS steps Proposed step size: 0.0000039631 New energy: -10089.7042436693 LBFGS step = 0.000003963 Function value and RMS = -10089.7042436693 0.0000037831 after 9557 LBFGS steps Proposed step size: 0.0000009726 New energy: -10089.7042437363 LBFGS step = 0.000000973 Function value and RMS = -10089.7042437363 0.0000021921 after 9558 LBFGS steps Proposed step size: 0.0000028497 New energy: -10089.7042437354 LBFGS step = 0.000002850 Function value and RMS = -10089.7042437354 0.0000017806 after 9559 LBFGS steps Proposed step size: 0.0000021950 New energy: -10089.7042437084 LBFGS step = 0.000002195 Function value and RMS = -10089.7042437084 0.0000019886 after 9560 LBFGS steps Proposed step size: 0.0000068192 New energy: -10089.7042436879 LBFGS step = 0.000006819 Function value and RMS = -10089.7042436879 0.0000043295 after 9561 LBFGS steps Proposed step size: 0.0000057660 New energy: -10089.7042437196 LBFGS step = 0.000005766 Function value and RMS = -10089.7042437196 0.0000022062 after 9562 LBFGS steps Proposed step size: 0.0000001704 New energy: -10089.7042436888 LBFGS step = 0.000000170 Function value and RMS = -10089.7042436888 0.0000015539 after 9563 LBFGS steps Proposed step size: 0.0000015057 New energy: -10089.7042436609 LBFGS step = 0.000001506 Function value and RMS = -10089.7042436609 0.0000021033 after 9564 LBFGS steps Proposed step size: 0.0000033748 New energy: -10089.7042436823 LBFGS step = 0.000003375 Function value and RMS = -10089.7042436823 0.0000038545 after 9565 LBFGS steps Proposed step size: 0.0000026518 New energy: -10089.7042436888 LBFGS step = 0.000002652 Function value and RMS = -10089.7042436888 0.0000022002 after 9566 LBFGS steps Proposed step size: 0.0000047887 New energy: -10089.7042436637 LBFGS step = 0.000004789 Function value and RMS = -10089.7042436637 0.0000017352 after 9567 LBFGS steps Proposed step size: 0.0000028704 New energy: -10089.7042437224 LBFGS step = 0.000002870 Function value and RMS = -10089.7042437224 0.0000020106 after 9568 LBFGS steps Proposed step size: 0.0000096397 New energy: -10089.7042437429 LBFGS step = 0.000009640 Function value and RMS = -10089.7042437429 0.0000055816 after 9569 LBFGS steps Proposed step size: 0.0000005356 New energy: -10089.7042437168 LBFGS step = 0.000000536 Function value and RMS = -10089.7042437168 0.0000019423 after 9570 LBFGS steps Proposed step size: 0.0000005174 New energy: -10089.7042436926 LBFGS step = 0.000000517 Function value and RMS = -10089.7042436926 0.0000016937 after 9571 LBFGS steps Proposed step size: 0.0000013611 New energy: -10089.7042436833 LBFGS step = 0.000001361 Function value and RMS = -10089.7042436833 0.0000022433 after 9572 LBFGS steps Proposed step size: 0.0000041202 New energy: -10089.7042436730 LBFGS step = 0.000004120 Function value and RMS = -10089.7042436730 0.0000034940 after 9573 LBFGS steps Proposed step size: 0.0000055345 New energy: -10089.7042437997 LBFGS step = 0.000005535 Function value and RMS = -10089.7042437997 0.0000021683 after 9574 LBFGS steps Proposed step size: 0.0000040512 New energy: -10089.7042437252 LBFGS step = 0.000004051 Function value and RMS = -10089.7042437252 0.0000016847 after 9575 LBFGS steps Proposed step size: 0.0000061801 New energy: -10089.7042437149 LBFGS step = 0.000006180 Function value and RMS = -10089.7042437149 0.0000025757 after 9576 LBFGS steps Proposed step size: 0.0000048790 New energy: -10089.7042437252 LBFGS step = 0.000004879 Function value and RMS = -10089.7042437252 0.0000036693 after 9577 LBFGS steps Proposed step size: 0.0000004682 New energy: -10089.7042437224 LBFGS step = 0.000000468 Function value and RMS = -10089.7042437224 0.0000022362 after 9578 LBFGS steps Proposed step size: 0.0000015450 New energy: -10089.7042436767 LBFGS step = 0.000001545 Function value and RMS = -10089.7042436767 0.0000018641 after 9579 LBFGS steps Proposed step size: 0.0000021113 New energy: -10089.7042436758 LBFGS step = 0.000002111 Function value and RMS = -10089.7042436758 0.0000022142 after 9580 LBFGS steps Proposed step size: 0.0000081836 New energy: -10089.7042437391 LBFGS step = 0.000008184 Function value and RMS = -10089.7042437391 0.0000029472 after 9581 LBFGS steps Proposed step size: 0.0000069768 New energy: -10089.7042437019 LBFGS step = 0.000006977 Function value and RMS = -10089.7042437019 0.0000041984 after 9582 LBFGS steps Proposed step size: 0.0000009701 New energy: -10089.7042437159 LBFGS step = 0.000000970 Function value and RMS = -10089.7042437159 0.0000019917 after 9583 LBFGS steps Proposed step size: 0.0000004856 New energy: -10089.7042437214 LBFGS step = 0.000000486 Function value and RMS = -10089.7042437214 0.0000016874 after 9584 LBFGS steps Proposed step size: 0.0000022710 New energy: -10089.7042437233 LBFGS step = 0.000002271 Function value and RMS = -10089.7042437233 0.0000022226 after 9585 LBFGS steps Proposed step size: 0.0000053204 New energy: -10089.7042437531 LBFGS step = 0.000005320 Function value and RMS = -10089.7042437531 0.0000040505 after 9586 LBFGS steps Proposed step size: 0.0000057239 New energy: -10089.7042437000 LBFGS step = 0.000005724 Function value and RMS = -10089.7042437000 0.0000021947 after 9587 LBFGS steps Proposed step size: 0.0000027297 New energy: -10089.7042436590 LBFGS step = 0.000002730 Function value and RMS = -10089.7042436590 0.0000017178 after 9588 LBFGS steps Proposed step size: 0.0000037822 New energy: -10089.7042436590 LBFGS step = 0.000003782 Function value and RMS = -10089.7042436590 0.0000026577 after 9589 LBFGS steps Proposed step size: 0.0000035987 New energy: -10089.7042436535 LBFGS step = 0.000003599 Function value and RMS = -10089.7042436535 0.0000033356 after 9590 LBFGS steps Proposed step size: 0.0000012281 New energy: -10089.7042436693 LBFGS step = 0.000001228 Function value and RMS = -10089.7042436693 0.0000022481 after 9591 LBFGS steps Proposed step size: 0.0000030569 New energy: -10089.7042436749 LBFGS step = 0.000003057 Function value and RMS = -10089.7042436749 0.0000019917 after 9592 LBFGS steps Proposed step size: 0.0000020606 New energy: -10089.7042437680 LBFGS step = 0.000002061 Function value and RMS = -10089.7042437680 0.0000024696 after 9593 LBFGS steps Proposed step size: 0.0000039394 New energy: -10089.7042437689 LBFGS step = 0.000003939 Function value and RMS = -10089.7042437689 0.0000023252 after 9594 LBFGS steps Proposed step size: 0.0000062270 New energy: -10089.7042437168 LBFGS step = 0.000006227 Function value and RMS = -10089.7042437168 0.0000062707 after 9595 LBFGS steps Proposed step size: 0.0000022631 New energy: -10089.7042437606 LBFGS step = 0.000002263 Function value and RMS = -10089.7042437606 0.0000018950 after 9596 LBFGS steps Proposed step size: 0.0000007019 New energy: -10089.7042436786 LBFGS step = 0.000000702 Function value and RMS = -10089.7042436786 0.0000015416 after 9597 LBFGS steps Proposed step size: 0.0000023812 New energy: -10089.7042436916 LBFGS step = 0.000002381 Function value and RMS = -10089.7042436916 0.0000019340 after 9598 LBFGS steps Proposed step size: 0.0000034397 New energy: -10089.7042437093 LBFGS step = 0.000003440 Function value and RMS = -10089.7042437093 0.0000026916 after 9599 LBFGS steps Proposed step size: 0.0000069233 New energy: -10089.7042437308 LBFGS step = 0.000006923 Function value and RMS = -10089.7042437308 0.0000040981 after 9600 LBFGS steps Proposed step size: 0.0000003788 New energy: -10089.7042437624 LBFGS step = 0.000000379 Function value and RMS = -10089.7042437624 0.0000018340 after 9601 LBFGS steps Proposed step size: 0.0000013568 New energy: -10089.7042437084 LBFGS step = 0.000001357 Function value and RMS = -10089.7042437084 0.0000017234 after 9602 LBFGS steps Proposed step size: 0.0000025294 New energy: -10089.7042436767 LBFGS step = 0.000002529 Function value and RMS = -10089.7042436767 0.0000020627 after 9603 LBFGS steps Proposed step size: 0.0000054826 New energy: -10089.7042437550 LBFGS step = 0.000005483 Function value and RMS = -10089.7042437550 0.0000039534 after 9604 LBFGS steps Proposed step size: 0.0000035353 New energy: -10089.7042436628 LBFGS step = 0.000003535 Function value and RMS = -10089.7042436628 0.0000017422 after 9605 LBFGS steps Proposed step size: 0.0000014157 New energy: -10089.7042437503 LBFGS step = 0.000001416 Function value and RMS = -10089.7042437503 0.0000015748 after 9606 LBFGS steps Proposed step size: 0.0000025344 New energy: -10089.7042437373 LBFGS step = 0.000002534 Function value and RMS = -10089.7042437373 0.0000020191 after 9607 LBFGS steps Proposed step size: 0.0000050435 New energy: -10089.7042437159 LBFGS step = 0.000005044 Function value and RMS = -10089.7042437159 0.0000038090 after 9608 LBFGS steps Proposed step size: 0.0000021821 New energy: -10089.7042436590 LBFGS step = 0.000002182 Function value and RMS = -10089.7042436590 0.0000021207 after 9609 LBFGS steps Proposed step size: 0.0000023253 New energy: -10089.7042436805 LBFGS step = 0.000002325 Function value and RMS = -10089.7042436805 0.0000016149 after 9610 LBFGS steps Proposed step size: 0.0000031796 New energy: -10089.7042437429 LBFGS step = 0.000003180 Function value and RMS = -10089.7042437429 0.0000019343 after 9611 LBFGS steps Proposed step size: 0.0000053867 New energy: -10089.7042436451 LBFGS step = 0.000005387 Function value and RMS = -10089.7042436451 0.0000033438 after 9612 LBFGS steps Proposed step size: 0.0000051056 New energy: -10089.7042437363 LBFGS step = 0.000005106 Function value and RMS = -10089.7042437363 0.0000019327 after 9613 LBFGS steps Proposed step size: 0.0000012528 New energy: -10089.7042437084 LBFGS step = 0.000001253 Function value and RMS = -10089.7042437084 0.0000015199 after 9614 LBFGS steps Proposed step size: 0.0000025768 New energy: -10089.7042437028 LBFGS step = 0.000002577 Function value and RMS = -10089.7042437028 0.0000023876 after 9615 LBFGS steps Proposed step size: 0.0000032048 New energy: -10089.7042436833 LBFGS step = 0.000003205 Function value and RMS = -10089.7042436833 0.0000029265 after 9616 LBFGS steps Proposed step size: 0.0000017104 New energy: -10089.7042436944 LBFGS step = 0.000001710 Function value and RMS = -10089.7042436944 0.0000020174 after 9617 LBFGS steps Proposed step size: 0.0000049326 New energy: -10089.7042437494 LBFGS step = 0.000004933 Function value and RMS = -10089.7042437494 0.0000019734 after 9618 LBFGS steps Proposed step size: 0.0000032096 New energy: -10089.7042437727 LBFGS step = 0.000003210 Function value and RMS = -10089.7042437727 0.0000024346 after 9619 LBFGS steps Proposed step size: 0.0000027969 New energy: -10089.7042438202 LBFGS step = 0.000002797 Function value and RMS = -10089.7042438202 0.0000021108 after 9620 LBFGS steps Proposed step size: 0.0000088075 New energy: -10089.7042437037 LBFGS step = 0.000008808 Function value and RMS = -10089.7042437037 0.0000050304 after 9621 LBFGS steps Proposed step size: 0.0000016653 New energy: -10089.7042436842 LBFGS step = 0.000001665 Function value and RMS = -10089.7042436842 0.0000018850 after 9622 LBFGS steps Proposed step size: 0.0000008726 New energy: -10089.7042436982 LBFGS step = 0.000000873 Function value and RMS = -10089.7042436982 0.0000015492 after 9623 LBFGS steps Proposed step size: 0.0000018080 New energy: -10089.7042437168 LBFGS step = 0.000001808 Function value and RMS = -10089.7042437168 0.0000026037 after 9624 LBFGS steps Proposed step size: 0.0000071310 New energy: -10089.7042437056 LBFGS step = 0.000007131 Function value and RMS = -10089.7042437056 0.0000042430 after 9625 LBFGS steps Proposed step size: 0.0000005998 New energy: -10089.7042436730 LBFGS step = 0.000000600 Function value and RMS = -10089.7042436730 0.0000017249 after 9626 LBFGS steps Proposed step size: 0.0000023680 New energy: -10089.7042436441 LBFGS step = 0.000002368 Function value and RMS = -10089.7042436441 0.0000013245 after 9627 LBFGS steps Proposed step size: 0.0000041194 New energy: -10089.7042436767 LBFGS step = 0.000004119 Function value and RMS = -10089.7042436767 0.0000018729 after 9628 LBFGS steps Proposed step size: 0.0000043110 New energy: -10089.7042437373 LBFGS step = 0.000004311 Function value and RMS = -10089.7042437373 0.0000023376 after 9629 LBFGS steps Proposed step size: 0.0000095159 New energy: -10089.7042437391 LBFGS step = 0.000009516 Function value and RMS = -10089.7042437391 0.0000066332 after 9630 LBFGS steps Proposed step size: 0.0000032139 New energy: -10089.7042437261 LBFGS step = 0.000003214 Function value and RMS = -10089.7042437261 0.0000016460 after 9631 LBFGS steps Proposed step size: 0.0000010124 New energy: -10089.7042437000 LBFGS step = 0.000001012 Function value and RMS = -10089.7042437000 0.0000013418 after 9632 LBFGS steps Proposed step size: 0.0000006016 New energy: -10089.7042437093 LBFGS step = 0.000000602 Function value and RMS = -10089.7042437093 0.0000018849 after 9633 LBFGS steps Proposed step size: 0.0000029650 New energy: -10089.7042436851 LBFGS step = 0.000002965 Function value and RMS = -10089.7042436851 0.0000024536 after 9634 LBFGS steps Proposed step size: 0.0000087661 New energy: -10089.7042437373 LBFGS step = 0.000008766 Function value and RMS = -10089.7042437373 0.0000042551 after 9635 LBFGS steps Proposed step size: 0.0000013141 New energy: -10089.7042437121 LBFGS step = 0.000001314 Function value and RMS = -10089.7042437121 0.0000017003 after 9636 LBFGS steps Proposed step size: 0.0000016020 New energy: -10089.7042436684 LBFGS step = 0.000001602 Function value and RMS = -10089.7042436684 0.0000017933 after 9637 LBFGS steps Proposed step size: 0.0000029049 New energy: -10089.7042436730 LBFGS step = 0.000002905 Function value and RMS = -10089.7042436730 0.0000020785 after 9638 LBFGS steps Proposed step size: 0.0000044247 New energy: -10089.7042436935 LBFGS step = 0.000004425 Function value and RMS = -10089.7042436935 0.0000043594 after 9639 LBFGS steps Proposed step size: 0.0000037251 New energy: -10089.7042437159 LBFGS step = 0.000003725 Function value and RMS = -10089.7042437159 0.0000019749 after 9640 LBFGS steps Proposed step size: 0.0000014925 New energy: -10089.7042437587 LBFGS step = 0.000001493 Function value and RMS = -10089.7042437587 0.0000015167 after 9641 LBFGS steps Proposed step size: 0.0000012084 New energy: -10089.7042437652 LBFGS step = 0.000001208 Function value and RMS = -10089.7042437652 0.0000020376 after 9642 LBFGS steps Proposed step size: 0.0000035611 New energy: -10089.7042436972 LBFGS step = 0.000003561 Function value and RMS = -10089.7042436972 0.0000025533 after 9643 LBFGS steps Proposed step size: 0.0000049471 New energy: -10089.7042437140 LBFGS step = 0.000004947 Function value and RMS = -10089.7042437140 0.0000026305 after 9644 LBFGS steps Proposed step size: 0.0000027476 New energy: -10089.7042437531 LBFGS step = 0.000002748 Function value and RMS = -10089.7042437531 0.0000016152 after 9645 LBFGS steps Proposed step size: 0.0000024890 New energy: -10089.7042436050 LBFGS step = 0.000002489 Function value and RMS = -10089.7042436050 0.0000018932 after 9646 LBFGS steps Proposed step size: 0.0000035809 New energy: -10089.7042436795 LBFGS step = 0.000003581 Function value and RMS = -10089.7042436795 0.0000026130 after 9647 LBFGS steps Proposed step size: 0.0000035291 New energy: -10089.7042436488 LBFGS step = 0.000003529 Function value and RMS = -10089.7042436488 0.0000020560 after 9648 LBFGS steps Proposed step size: 0.0000031842 New energy: -10089.7042436907 LBFGS step = 0.000003184 Function value and RMS = -10089.7042436907 0.0000021202 after 9649 LBFGS steps Proposed step size: 0.0000025792 New energy: -10089.7042437093 LBFGS step = 0.000002579 Function value and RMS = -10089.7042437093 0.0000022515 after 9650 LBFGS steps Proposed step size: 0.0000019555 New energy: -10089.7042436916 LBFGS step = 0.000001955 Function value and RMS = -10089.7042436916 0.0000021602 after 9651 LBFGS steps Proposed step size: 0.0000056517 New energy: -10089.7042437373 LBFGS step = 0.000005652 Function value and RMS = -10089.7042437373 0.0000033284 after 9652 LBFGS steps Proposed step size: 0.0000029710 New energy: -10089.7042437037 LBFGS step = 0.000002971 Function value and RMS = -10089.7042437037 0.0000019756 after 9653 LBFGS steps Proposed step size: 0.0000020583 New energy: -10089.7042437168 LBFGS step = 0.000002058 Function value and RMS = -10089.7042437168 0.0000018437 after 9654 LBFGS steps Proposed step size: 0.0000034315 New energy: -10089.7042437624 LBFGS step = 0.000003432 Function value and RMS = -10089.7042437624 0.0000020287 after 9655 LBFGS steps Proposed step size: 0.0000072644 New energy: -10089.7042436637 LBFGS step = 0.000007264 Function value and RMS = -10089.7042436637 0.0000039523 after 9656 LBFGS steps Proposed step size: 0.0000015916 New energy: -10089.7042437205 LBFGS step = 0.000001592 Function value and RMS = -10089.7042437205 0.0000017693 after 9657 LBFGS steps Proposed step size: 0.0000008161 New energy: -10089.7042436963 LBFGS step = 0.000000816 Function value and RMS = -10089.7042436963 0.0000015839 after 9658 LBFGS steps Proposed step size: 0.0000020067 New energy: -10089.7042436935 LBFGS step = 0.000002007 Function value and RMS = -10089.7042436935 0.0000019117 after 9659 LBFGS steps Proposed step size: 0.0000049993 New energy: -10089.7042437177 LBFGS step = 0.000004999 Function value and RMS = -10089.7042437177 0.0000036277 after 9660 LBFGS steps Proposed step size: 0.0000026016 New energy: -10089.7042437121 LBFGS step = 0.000002602 Function value and RMS = -10089.7042437121 0.0000017599 after 9661 LBFGS steps Proposed step size: 0.0000019484 New energy: -10089.7042437065 LBFGS step = 0.000001948 Function value and RMS = -10089.7042437065 0.0000015585 after 9662 LBFGS steps Proposed step size: 0.0000025378 New energy: -10089.7042437214 LBFGS step = 0.000002538 Function value and RMS = -10089.7042437214 0.0000019007 after 9663 LBFGS steps Proposed step size: 0.0000057734 New energy: -10089.7042436842 LBFGS step = 0.000005773 Function value and RMS = -10089.7042436842 0.0000043631 after 9664 LBFGS steps Proposed step size: 0.0000017389 New energy: -10089.7042437391 LBFGS step = 0.000001739 Function value and RMS = -10089.7042437391 0.0000018819 after 9665 LBFGS steps Proposed step size: 0.0000005121 New energy: -10089.7042437429 LBFGS step = 0.000000512 Function value and RMS = -10089.7042437429 0.0000014475 after 9666 LBFGS steps Proposed step size: 0.0000016575 New energy: -10089.7042436562 LBFGS step = 0.000001658 Function value and RMS = -10089.7042436562 0.0000018197 after 9667 LBFGS steps Proposed step size: 0.0000029959 New energy: -10089.7042437056 LBFGS step = 0.000002996 Function value and RMS = -10089.7042437056 0.0000022768 after 9668 LBFGS steps Proposed step size: 0.0000073251 New energy: -10089.7042437280 LBFGS step = 0.000007325 Function value and RMS = -10089.7042437280 0.0000029924 after 9669 LBFGS steps Proposed step size: 0.0000015489 New energy: -10089.7042436944 LBFGS step = 0.000001549 Function value and RMS = -10089.7042436944 0.0000016544 after 9670 LBFGS steps Proposed step size: 0.0000011196 New energy: -10089.7042437671 LBFGS step = 0.000001120 Function value and RMS = -10089.7042437671 0.0000017818 after 9671 LBFGS steps Proposed step size: 0.0000020478 New energy: -10089.7042437494 LBFGS step = 0.000002048 Function value and RMS = -10089.7042437494 0.0000021476 after 9672 LBFGS steps Proposed step size: 0.0000052810 New energy: -10089.7042437280 LBFGS step = 0.000005281 Function value and RMS = -10089.7042437280 0.0000034102 after 9673 LBFGS steps Proposed step size: 0.0000017691 New energy: -10089.7042437047 LBFGS step = 0.000001769 Function value and RMS = -10089.7042437047 0.0000017405 after 9674 LBFGS steps Proposed step size: 0.0000018389 New energy: -10089.7042436861 LBFGS step = 0.000001839 Function value and RMS = -10089.7042436861 0.0000017477 after 9675 LBFGS steps Proposed step size: 0.0000026687 New energy: -10089.7042436497 LBFGS step = 0.000002669 Function value and RMS = -10089.7042436497 0.0000021249 after 9676 LBFGS steps Proposed step size: 0.0000042307 New energy: -10089.7042436711 LBFGS step = 0.000004231 Function value and RMS = -10089.7042436711 0.0000029121 after 9677 LBFGS steps Proposed step size: 0.0000044106 New energy: -10089.7042437205 LBFGS step = 0.000004411 Function value and RMS = -10089.7042437205 0.0000020334 after 9678 LBFGS steps Proposed step size: 0.0000021622 New energy: -10089.7042437429 LBFGS step = 0.000002162 Function value and RMS = -10089.7042437429 0.0000016213 after 9679 LBFGS steps Proposed step size: 0.0000030776 New energy: -10089.7042437159 LBFGS step = 0.000003078 Function value and RMS = -10089.7042437159 0.0000022741 after 9680 LBFGS steps Proposed step size: 0.0000022456 New energy: -10089.7042437689 LBFGS step = 0.000002246 Function value and RMS = -10089.7042437689 0.0000023152 after 9681 LBFGS steps Proposed step size: 0.0000040854 New energy: -10089.7042437121 LBFGS step = 0.000004085 Function value and RMS = -10089.7042437121 0.0000019901 after 9682 LBFGS steps Proposed step size: 0.0000054406 New energy: -10089.7042436767 LBFGS step = 0.000005441 Function value and RMS = -10089.7042436767 0.0000034312 after 9683 LBFGS steps Proposed step size: 0.0000023102 New energy: -10089.7042436730 LBFGS step = 0.000002310 Function value and RMS = -10089.7042436730 0.0000020018 after 9684 LBFGS steps Proposed step size: 0.0000023983 New energy: -10089.7042437140 LBFGS step = 0.000002398 Function value and RMS = -10089.7042437140 0.0000018646 after 9685 LBFGS steps Proposed step size: 0.0000037645 New energy: -10089.7042436926 LBFGS step = 0.000003765 Function value and RMS = -10089.7042436926 0.0000022462 after 9686 LBFGS steps Proposed step size: 0.0000058091 New energy: -10089.7042437512 LBFGS step = 0.000005809 Function value and RMS = -10089.7042437512 0.0000037965 after 9687 LBFGS steps Proposed step size: 0.0000014985 New energy: -10089.7042436907 LBFGS step = 0.000001498 Function value and RMS = -10089.7042436907 0.0000018753 after 9688 LBFGS steps Proposed step size: 0.0000021250 New energy: -10089.7042436954 LBFGS step = 0.000002125 Function value and RMS = -10089.7042436954 0.0000017314 after 9689 LBFGS steps Proposed step size: 0.0000028895 New energy: -10089.7042437037 LBFGS step = 0.000002889 Function value and RMS = -10089.7042437037 0.0000021332 after 9690 LBFGS steps Proposed step size: 0.0000054537 New energy: -10089.7042436982 LBFGS step = 0.000005454 Function value and RMS = -10089.7042436982 0.0000028112 after 9691 LBFGS steps Proposed step size: 0.0000060782 New energy: -10089.7042437047 LBFGS step = 0.000006078 Function value and RMS = -10089.7042437047 0.0000024395 after 9692 LBFGS steps Proposed step size: 0.0000011371 New energy: -10089.7042437000 LBFGS step = 0.000001137 Function value and RMS = -10089.7042437000 0.0000015691 after 9693 LBFGS steps Proposed step size: 0.0000020009 New energy: -10089.7042436693 LBFGS step = 0.000002001 Function value and RMS = -10089.7042436693 0.0000020340 after 9694 LBFGS steps Proposed step size: 0.0000032098 New energy: -10089.7042437075 LBFGS step = 0.000003210 Function value and RMS = -10089.7042437075 0.0000027001 after 9695 LBFGS steps Proposed step size: 0.0000048271 New energy: -10089.7042436823 LBFGS step = 0.000004827 Function value and RMS = -10089.7042436823 0.0000019444 after 9696 LBFGS steps Proposed step size: 0.0000060618 New energy: -10089.7042436888 LBFGS step = 0.000006062 Function value and RMS = -10089.7042436888 0.0000026246 after 9697 LBFGS steps Proposed step size: 0.0000041379 New energy: -10089.7042437550 LBFGS step = 0.000004138 Function value and RMS = -10089.7042437550 0.0000020363 after 9698 LBFGS steps Proposed step size: 0.0000008306 New energy: -10089.7042437149 LBFGS step = 0.000000831 Function value and RMS = -10089.7042437149 0.0000018038 after 9699 LBFGS steps Proposed step size: 0.0000038720 New energy: -10089.7042437131 LBFGS step = 0.000003872 Function value and RMS = -10089.7042437131 0.0000039428 after 9700 LBFGS steps Proposed step size: 0.0000029909 New energy: -10089.7042436991 LBFGS step = 0.000002991 Function value and RMS = -10089.7042436991 0.0000020353 after 9701 LBFGS steps Proposed step size: 0.0000015649 New energy: -10089.7042437261 LBFGS step = 0.000001565 Function value and RMS = -10089.7042437261 0.0000017754 after 9702 LBFGS steps Proposed step size: 0.0000075807 New energy: -10089.7042437689 LBFGS step = 0.000007581 Function value and RMS = -10089.7042437689 0.0000031982 after 9703 LBFGS steps Proposed step size: 0.0000067152 New energy: -10089.7042437419 LBFGS step = 0.000006715 Function value and RMS = -10089.7042437419 0.0000031826 after 9704 LBFGS steps Proposed step size: 0.0000007562 New energy: -10089.7042437056 LBFGS step = 0.000000756 Function value and RMS = -10089.7042437056 0.0000017401 after 9705 LBFGS steps Proposed step size: 0.0000012013 New energy: -10089.7042437047 LBFGS step = 0.000001201 Function value and RMS = -10089.7042437047 0.0000016164 after 9706 LBFGS steps Proposed step size: 0.0000029898 New energy: -10089.7042436786 LBFGS step = 0.000002990 Function value and RMS = -10089.7042436786 0.0000020410 after 9707 LBFGS steps Proposed step size: 0.0000080407 New energy: -10089.7042437308 LBFGS step = 0.000008041 Function value and RMS = -10089.7042437308 0.0000033005 after 9708 LBFGS steps Proposed step size: 0.0000060611 New energy: -10089.7042437745 LBFGS step = 0.000006061 Function value and RMS = -10089.7042437745 0.0000027101 after 9709 LBFGS steps Proposed step size: 0.0000002988 New energy: -10089.7042437484 LBFGS step = 0.000000299 Function value and RMS = -10089.7042437484 0.0000017264 after 9710 LBFGS steps Proposed step size: 0.0000018445 New energy: -10089.7042437401 LBFGS step = 0.000001844 Function value and RMS = -10089.7042437401 0.0000017567 after 9711 LBFGS steps Proposed step size: 0.0000039343 New energy: -10089.7042436562 LBFGS step = 0.000003934 Function value and RMS = -10089.7042436562 0.0000026592 after 9712 LBFGS steps Proposed step size: 0.0000053258 New energy: -10089.7042436879 LBFGS step = 0.000005326 Function value and RMS = -10089.7042436879 0.0000021600 after 9713 LBFGS steps Proposed step size: 0.0000071227 New energy: -10089.7042437308 LBFGS step = 0.000007123 Function value and RMS = -10089.7042437308 0.0000033896 after 9714 LBFGS steps Proposed step size: 0.0000059528 New energy: -10089.7042437149 LBFGS step = 0.000005953 Function value and RMS = -10089.7042437149 0.0000019252 after 9715 LBFGS steps Proposed step size: 0.0000013277 New energy: -10089.7042436581 LBFGS step = 0.000001328 Function value and RMS = -10089.7042436581 0.0000018070 after 9716 LBFGS steps Proposed step size: 0.0000040204 New energy: -10089.7042436739 LBFGS step = 0.000004020 Function value and RMS = -10089.7042436739 0.0000037659 after 9717 LBFGS steps Proposed step size: 0.0000037972 New energy: -10089.7042437317 LBFGS step = 0.000003797 Function value and RMS = -10089.7042437317 0.0000020467 after 9718 LBFGS steps Proposed step size: 0.0000015369 New energy: -10089.7042437233 LBFGS step = 0.000001537 Function value and RMS = -10089.7042437233 0.0000018175 after 9719 LBFGS steps Proposed step size: 0.0000069184 New energy: -10089.7042437093 LBFGS step = 0.000006918 Function value and RMS = -10089.7042437093 0.0000030084 after 9720 LBFGS steps Proposed step size: 0.0000055207 New energy: -10089.7042437047 LBFGS step = 0.000005521 Function value and RMS = -10089.7042437047 0.0000036211 after 9721 LBFGS steps Proposed step size: 0.0000002168 New energy: -10089.7042437000 LBFGS step = 0.000000217 Function value and RMS = -10089.7042437000 0.0000018942 after 9722 LBFGS steps Proposed step size: 0.0000017655 New energy: -10089.7042437159 LBFGS step = 0.000001765 Function value and RMS = -10089.7042437159 0.0000016135 after 9723 LBFGS steps Proposed step size: 0.0000027690 New energy: -10089.7042436926 LBFGS step = 0.000002769 Function value and RMS = -10089.7042436926 0.0000020059 after 9724 LBFGS steps Proposed step size: 0.0000067116 New energy: -10089.7042437354 LBFGS step = 0.000006712 Function value and RMS = -10089.7042437354 0.0000026969 after 9725 LBFGS steps Proposed step size: 0.0000139461 New energy: -10089.7042437941 LBFGS step = 0.000013946 Function value and RMS = -10089.7042437941 0.0000071993 after 9726 LBFGS steps Proposed step size: 0.0000028317 New energy: -10089.7042436441 LBFGS step = 0.000002832 Function value and RMS = -10089.7042436441 0.0000016368 after 9727 LBFGS steps Proposed step size: 0.0000002894 New energy: -10089.7042436646 LBFGS step = 0.000000289 Function value and RMS = -10089.7042436646 0.0000014582 after 9728 LBFGS steps Proposed step size: 0.0000027643 New energy: -10089.7042437224 LBFGS step = 0.000002764 Function value and RMS = -10089.7042437224 0.0000020134 after 9729 LBFGS steps Proposed step size: 0.0000051052 New energy: -10089.7042437112 LBFGS step = 0.000005105 Function value and RMS = -10089.7042437112 0.0000035254 after 9730 LBFGS steps Proposed step size: 0.0000070642 New energy: -10089.7042437410 LBFGS step = 0.000007064 Function value and RMS = -10089.7042437410 0.0000020475 after 9731 LBFGS steps Proposed step size: 0.0000049300 New energy: -10089.7042436749 LBFGS step = 0.000004930 Function value and RMS = -10089.7042436749 0.0000016780 after 9732 LBFGS steps Proposed step size: 0.0000067939 New energy: -10089.7042436432 LBFGS step = 0.000006794 Function value and RMS = -10089.7042436432 0.0000030414 after 9733 LBFGS steps Proposed step size: 0.0000034366 New energy: -10089.7042437363 LBFGS step = 0.000003437 Function value and RMS = -10089.7042437363 0.0000027221 after 9734 LBFGS steps Proposed step size: 0.0000021331 New energy: -10089.7042437047 LBFGS step = 0.000002133 Function value and RMS = -10089.7042437047 0.0000022208 after 9735 LBFGS steps Proposed step size: 0.0000052346 New energy: -10089.7042437624 LBFGS step = 0.000005235 Function value and RMS = -10089.7042437624 0.0000030805 after 9736 LBFGS steps Proposed step size: 0.0000035037 New energy: -10089.7042437308 LBFGS step = 0.000003504 Function value and RMS = -10089.7042437308 0.0000028816 after 9737 LBFGS steps Proposed step size: 0.0000011209 New energy: -10089.7042436926 LBFGS step = 0.000001121 Function value and RMS = -10089.7042436926 0.0000020082 after 9738 LBFGS steps Proposed step size: 0.0000065366 New energy: -10089.7042436767 LBFGS step = 0.000006537 Function value and RMS = -10089.7042436767 0.0000019225 after 9739 LBFGS steps Proposed step size: 0.0000041492 New energy: -10089.7042437037 LBFGS step = 0.000004149 Function value and RMS = -10089.7042437037 0.0000025579 after 9740 LBFGS steps Proposed step size: 0.0000073296 New energy: -10089.7042436991 LBFGS step = 0.000007330 Function value and RMS = -10089.7042436991 0.0000021534 after 9741 LBFGS steps Proposed step size: 0.0000102244 New energy: -10089.7042437624 LBFGS step = 0.000010224 Function value and RMS = -10089.7042437624 0.0000055783 after 9742 LBFGS steps Proposed step size: 0.0000011555 New energy: -10089.7042436907 LBFGS step = 0.000001155 Function value and RMS = -10089.7042436907 0.0000019368 after 9743 LBFGS steps Proposed step size: 0.0000002820 New energy: -10089.7042437512 LBFGS step = 0.000000282 Function value and RMS = -10089.7042437512 0.0000017055 after 9744 LBFGS steps Proposed step size: 0.0000025925 New energy: -10089.7042437689 LBFGS step = 0.000002592 Function value and RMS = -10089.7042437689 0.0000021098 after 9745 LBFGS steps Proposed step size: 0.0000061502 New energy: -10089.7042437494 LBFGS step = 0.000006150 Function value and RMS = -10089.7042437494 0.0000033053 after 9746 LBFGS steps Proposed step size: 0.0000085646 New energy: -10089.7042437028 LBFGS step = 0.000008565 Function value and RMS = -10089.7042437028 0.0000024005 after 9747 LBFGS steps Proposed step size: 0.0000031033 New energy: -10089.7042437568 LBFGS step = 0.000003103 Function value and RMS = -10089.7042437568 0.0000018059 after 9748 LBFGS steps Proposed step size: 0.0000058123 New energy: -10089.7042437438 LBFGS step = 0.000005812 Function value and RMS = -10089.7042437438 0.0000026187 after 9749 LBFGS steps Proposed step size: 0.0000038747 New energy: -10089.7042437168 LBFGS step = 0.000003875 Function value and RMS = -10089.7042437168 0.0000029735 after 9750 LBFGS steps Proposed step size: 0.0000020824 New energy: -10089.7042437578 LBFGS step = 0.000002082 Function value and RMS = -10089.7042437578 0.0000021227 after 9751 LBFGS steps Proposed step size: 0.0000056732 New energy: -10089.7042437112 LBFGS step = 0.000005673 Function value and RMS = -10089.7042437112 0.0000020236 after 9752 LBFGS steps Proposed step size: 0.0000063273 New energy: -10089.7042437112 LBFGS step = 0.000006327 Function value and RMS = -10089.7042437112 0.0000041792 after 9753 LBFGS steps Proposed step size: 0.0000025157 New energy: -10089.7042437401 LBFGS step = 0.000002516 Function value and RMS = -10089.7042437401 0.0000023083 after 9754 LBFGS steps Proposed step size: 0.0000047470 New energy: -10089.7042436535 LBFGS step = 0.000004747 Function value and RMS = -10089.7042436535 0.0000018393 after 9755 LBFGS steps Proposed step size: 0.0000038997 New energy: -10089.7042436460 LBFGS step = 0.000003900 Function value and RMS = -10089.7042436460 0.0000020738 after 9756 LBFGS steps Proposed step size: 0.0000059565 New energy: -10089.7042437680 LBFGS step = 0.000005957 Function value and RMS = -10089.7042437680 0.0000025891 after 9757 LBFGS steps Proposed step size: 0.0000090707 New energy: -10089.7042437363 LBFGS step = 0.000009071 Function value and RMS = -10089.7042437363 0.0000047058 after 9758 LBFGS steps Proposed step size: 0.0000018606 New energy: -10089.7042437745 LBFGS step = 0.000001861 Function value and RMS = -10089.7042437745 0.0000018367 after 9759 LBFGS steps Proposed step size: 0.0000005567 New energy: -10089.7042437363 LBFGS step = 0.000000557 Function value and RMS = -10089.7042437363 0.0000017528 after 9760 LBFGS steps Proposed step size: 0.0000023285 New energy: -10089.7042437345 LBFGS step = 0.000002328 Function value and RMS = -10089.7042437345 0.0000022340 after 9761 LBFGS steps Proposed step size: 0.0000067755 New energy: -10089.7042436507 LBFGS step = 0.000006776 Function value and RMS = -10089.7042436507 0.0000056781 after 9762 LBFGS steps Proposed step size: 0.0000045373 New energy: -10089.7042437224 LBFGS step = 0.000004537 Function value and RMS = -10089.7042437224 0.0000022160 after 9763 LBFGS steps Proposed step size: 0.0000042392 New energy: -10089.7042437550 LBFGS step = 0.000004239 Function value and RMS = -10089.7042437550 0.0000016952 after 9764 LBFGS steps Proposed step size: 0.0000070724 New energy: -10089.7042437000 LBFGS step = 0.000007072 Function value and RMS = -10089.7042437000 0.0000023368 after 9765 LBFGS steps Proposed step size: 0.0000059067 New energy: -10089.7042437010 LBFGS step = 0.000005907 Function value and RMS = -10089.7042437010 0.0000027338 after 9766 LBFGS steps Proposed step size: 0.0000136341 New energy: -10089.7042437205 LBFGS step = 0.000013634 Function value and RMS = -10089.7042437205 0.0000047823 after 9767 LBFGS steps Proposed step size: 0.0000035347 New energy: -10089.7042436767 LBFGS step = 0.000003535 Function value and RMS = -10089.7042436767 0.0000019190 after 9768 LBFGS steps Proposed step size: 0.0000018870 New energy: -10089.7042437131 LBFGS step = 0.000001887 Function value and RMS = -10089.7042437131 0.0000018372 after 9769 LBFGS steps Proposed step size: 0.0000018442 New energy: -10089.7042437419 LBFGS step = 0.000001844 Function value and RMS = -10089.7042437419 0.0000024281 after 9770 LBFGS steps Proposed step size: 0.0000077992 New energy: -10089.7042436777 LBFGS step = 0.000007799 Function value and RMS = -10089.7042436777 0.0000052433 after 9771 LBFGS steps Proposed step size: 0.0000045018 New energy: -10089.7042437177 LBFGS step = 0.000004502 Function value and RMS = -10089.7042437177 0.0000021769 after 9772 LBFGS steps Proposed step size: 0.0000062219 New energy: -10089.7042437140 LBFGS step = 0.000006222 Function value and RMS = -10089.7042437140 0.0000017427 after 9773 LBFGS steps Proposed step size: 0.0000062805 New energy: -10089.7042436749 LBFGS step = 0.000006280 Function value and RMS = -10089.7042436749 0.0000021663 after 9774 LBFGS steps Proposed step size: 0.0000089184 New energy: -10089.7042437252 LBFGS step = 0.000008918 Function value and RMS = -10089.7042437252 0.0000030684 after 9775 LBFGS steps Proposed step size: 0.0000120150 New energy: -10089.7042437177 LBFGS step = 0.000012015 Function value and RMS = -10089.7042437177 0.0000047385 after 9776 LBFGS steps Proposed step size: 0.0000024786 New energy: -10089.7042436991 LBFGS step = 0.000002479 Function value and RMS = -10089.7042436991 0.0000018941 after 9777 LBFGS steps Proposed step size: 0.0000019371 New energy: -10089.7042437457 LBFGS step = 0.000001937 Function value and RMS = -10089.7042437457 0.0000019172 after 9778 LBFGS steps Proposed step size: 0.0000015379 New energy: -10089.7042437149 LBFGS step = 0.000001538 Function value and RMS = -10089.7042437149 0.0000023105 after 9779 LBFGS steps Proposed step size: 0.0000091243 New energy: -10089.7042437010 LBFGS step = 0.000009124 Function value and RMS = -10089.7042437010 0.0000050252 after 9780 LBFGS steps Proposed step size: 0.0000094520 New energy: -10089.7042436805 LBFGS step = 0.000009452 Function value and RMS = -10089.7042436805 0.0000023090 after 9781 LBFGS steps Proposed step size: 0.0000065676 New energy: -10089.7042436935 LBFGS step = 0.000006568 Function value and RMS = -10089.7042436935 0.0000017913 after 9782 LBFGS steps Proposed step size: 0.0000089116 New energy: -10089.7042436702 LBFGS step = 0.000008912 Function value and RMS = -10089.7042436702 0.0000022275 after 9783 LBFGS steps Proposed step size: 0.0000083090 New energy: -10089.7042436963 LBFGS step = 0.000008309 Function value and RMS = -10089.7042436963 0.0000039347 after 9784 LBFGS steps Proposed step size: 0.0000042400 New energy: -10089.7042436963 LBFGS step = 0.000004240 Function value and RMS = -10089.7042436963 0.0000023799 after 9785 LBFGS steps Proposed step size: 0.0000020821 New energy: -10089.7042436907 LBFGS step = 0.000002082 Function value and RMS = -10089.7042436907 0.0000019746 after 9786 LBFGS steps Proposed step size: 0.0000023620 New energy: -10089.7042437382 LBFGS step = 0.000002362 Function value and RMS = -10089.7042437382 0.0000025150 after 9787 LBFGS steps Proposed step size: 0.0000048818 New energy: -10089.7042436991 LBFGS step = 0.000004882 Function value and RMS = -10089.7042436991 0.0000028495 after 9788 LBFGS steps Proposed step size: 0.0000084519 New energy: -10089.7042437037 LBFGS step = 0.000008452 Function value and RMS = -10089.7042437037 0.0000021751 after 9789 LBFGS steps Proposed step size: 0.0000112187 New energy: -10089.7042436637 LBFGS step = 0.000011219 Function value and RMS = -10089.7042436637 0.0000030476 after 9790 LBFGS steps Proposed step size: 0.0000102067 New energy: -10089.7042436711 LBFGS step = 0.000010207 Function value and RMS = -10089.7042436711 0.0000025775 after 9791 LBFGS steps Proposed step size: 0.0000025526 New energy: -10089.7042436888 LBFGS step = 0.000002553 Function value and RMS = -10089.7042436888 0.0000022131 after 9792 LBFGS steps Proposed step size: 0.0000054615 New energy: -10089.7042437270 LBFGS step = 0.000005462 Function value and RMS = -10089.7042437270 0.0000029582 after 9793 LBFGS steps Proposed step size: 0.0000043562 New energy: -10089.7042437131 LBFGS step = 0.000004356 Function value and RMS = -10089.7042437131 0.0000033972 after 9794 LBFGS steps Proposed step size: 0.0000015088 New energy: -10089.7042436935 LBFGS step = 0.000001509 Function value and RMS = -10089.7042436935 0.0000023590 after 9795 LBFGS steps Proposed step size: 0.0000074433 New energy: -10089.7042437391 LBFGS step = 0.000007443 Function value and RMS = -10089.7042437391 0.0000020468 after 9796 LBFGS steps Proposed step size: 0.0000062351 New energy: -10089.7042436684 LBFGS step = 0.000006235 Function value and RMS = -10089.7042436684 0.0000026628 after 9797 LBFGS steps Proposed step size: 0.0000107267 New energy: -10089.7042437438 LBFGS step = 0.000010727 Function value and RMS = -10089.7042437438 0.0000021881 after 9798 LBFGS steps Proposed step size: 0.0000087536 New energy: -10089.7042437065 LBFGS step = 0.000008754 Function value and RMS = -10089.7042437065 0.0000048454 after 9799 LBFGS steps Proposed step size: 0.0000020026 New energy: -10089.7042436684 LBFGS step = 0.000002003 Function value and RMS = -10089.7042436684 0.0000020261 after 9800 LBFGS steps Proposed step size: 0.0000003786 New energy: -10089.7042436777 LBFGS step = 0.000000379 Function value and RMS = -10089.7042436777 0.0000017735 after 9801 LBFGS steps Proposed step size: 0.0000021409 New energy: -10089.7042436739 LBFGS step = 0.000002141 Function value and RMS = -10089.7042436739 0.0000021369 after 9802 LBFGS steps Proposed step size: 0.0000077709 New energy: -10089.7042436916 LBFGS step = 0.000007771 Function value and RMS = -10089.7042436916 0.0000041279 after 9803 LBFGS steps Proposed step size: 0.0000089885 New energy: -10089.7042436991 LBFGS step = 0.000008989 Function value and RMS = -10089.7042436991 0.0000024350 after 9804 LBFGS steps Proposed step size: 0.0000049863 New energy: -10089.7042437075 LBFGS step = 0.000004986 Function value and RMS = -10089.7042437075 0.0000017996 after 9805 LBFGS steps Proposed step size: 0.0000093221 New energy: -10089.7042437550 LBFGS step = 0.000009322 Function value and RMS = -10089.7042437550 0.0000026302 after 9806 LBFGS steps Proposed step size: 0.0000054747 New energy: -10089.7042436842 LBFGS step = 0.000005475 Function value and RMS = -10089.7042436842 0.0000033397 after 9807 LBFGS steps Proposed step size: 0.0000039382 New energy: -10089.7042437121 LBFGS step = 0.000003938 Function value and RMS = -10089.7042437121 0.0000023601 after 9808 LBFGS steps Proposed step size: 0.0000058554 New energy: -10089.7042437112 LBFGS step = 0.000005855 Function value and RMS = -10089.7042437112 0.0000022331 after 9809 LBFGS steps Proposed step size: 0.0000043324 New energy: -10089.7042437159 LBFGS step = 0.000004332 Function value and RMS = -10089.7042437159 0.0000030074 after 9810 LBFGS steps Proposed step size: 0.0000037267 New energy: -10089.7042436982 LBFGS step = 0.000003727 Function value and RMS = -10089.7042436982 0.0000024299 after 9811 LBFGS steps Proposed step size: 0.0000133504 New energy: -10089.7042436842 LBFGS step = 0.000013350 Function value and RMS = -10089.7042436842 0.0000029942 after 9812 LBFGS steps Proposed step size: 0.0000043171 New energy: -10089.7042437363 LBFGS step = 0.000004317 Function value and RMS = -10089.7042437363 0.0000039785 after 9813 LBFGS steps Proposed step size: 0.0000001721 New energy: -10089.7042437494 LBFGS step = 0.000000172 Function value and RMS = -10089.7042437494 0.0000021312 after 9814 LBFGS steps Proposed step size: 0.0000019109 New energy: -10089.7042436972 LBFGS step = 0.000001911 Function value and RMS = -10089.7042436972 0.0000018387 after 9815 LBFGS steps Proposed step size: 0.0000042779 New energy: -10089.7042437140 LBFGS step = 0.000004278 Function value and RMS = -10089.7042437140 0.0000024443 after 9816 LBFGS steps Proposed step size: 0.0000084213 New energy: -10089.7042436730 LBFGS step = 0.000008421 Function value and RMS = -10089.7042436730 0.0000043793 after 9817 LBFGS steps Proposed step size: 0.0000075550 New energy: -10089.7042436628 LBFGS step = 0.000007555 Function value and RMS = -10089.7042436628 0.0000022998 after 9818 LBFGS steps Proposed step size: 0.0000039109 New energy: -10089.7042437037 LBFGS step = 0.000003911 Function value and RMS = -10089.7042437037 0.0000018802 after 9819 LBFGS steps Proposed step size: 0.0000052270 New energy: -10089.7042437345 LBFGS step = 0.000005227 Function value and RMS = -10089.7042437345 0.0000026366 after 9820 LBFGS steps Proposed step size: 0.0000057884 New energy: -10089.7042436544 LBFGS step = 0.000005788 Function value and RMS = -10089.7042436544 0.0000042172 after 9821 LBFGS steps Proposed step size: 0.0000011787 New energy: -10089.7042437000 LBFGS step = 0.000001179 Function value and RMS = -10089.7042437000 0.0000022744 after 9822 LBFGS steps Proposed step size: 0.0000027717 New energy: -10089.7042437289 LBFGS step = 0.000002772 Function value and RMS = -10089.7042437289 0.0000019724 after 9823 LBFGS steps Proposed step size: 0.0000029464 New energy: -10089.7042436581 LBFGS step = 0.000002946 Function value and RMS = -10089.7042436581 0.0000022726 after 9824 LBFGS steps Proposed step size: 0.0000078746 New energy: -10089.7042436628 LBFGS step = 0.000007875 Function value and RMS = -10089.7042436628 0.0000041501 after 9825 LBFGS steps Proposed step size: 0.0000078747 New energy: -10089.7042437680 LBFGS step = 0.000007875 Function value and RMS = -10089.7042437680 0.0000025593 after 9826 LBFGS steps Proposed step size: 0.0000003809 New energy: -10089.7042436814 LBFGS step = 0.000000381 Function value and RMS = -10089.7042436814 0.0000017160 after 9827 LBFGS steps Proposed step size: 0.0000017643 New energy: -10089.7042437112 LBFGS step = 0.000001764 Function value and RMS = -10089.7042437112 0.0000022341 after 9828 LBFGS steps Proposed step size: 0.0000053106 New energy: -10089.7042436926 LBFGS step = 0.000005311 Function value and RMS = -10089.7042436926 0.0000039054 after 9829 LBFGS steps Proposed step size: 0.0000033515 New energy: -10089.7042436935 LBFGS step = 0.000003352 Function value and RMS = -10089.7042436935 0.0000025449 after 9830 LBFGS steps Proposed step size: 0.0000073982 New energy: -10089.7042436274 LBFGS step = 0.000007398 Function value and RMS = -10089.7042436274 0.0000019734 after 9831 LBFGS steps Proposed step size: 0.0000043762 New energy: -10089.7042436264 LBFGS step = 0.000004376 Function value and RMS = -10089.7042436264 0.0000023962 after 9832 LBFGS steps Proposed step size: 0.0000076691 New energy: -10089.7042436600 LBFGS step = 0.000007669 Function value and RMS = -10089.7042436600 0.0000022900 after 9833 LBFGS steps Proposed step size: 0.0000080554 New energy: -10089.7042437950 LBFGS step = 0.000008055 Function value and RMS = -10089.7042437950 0.0000036831 after 9834 LBFGS steps Proposed step size: 0.0000021820 New energy: -10089.7042437298 LBFGS step = 0.000002182 Function value and RMS = -10089.7042437298 0.0000021477 after 9835 LBFGS steps Proposed step size: 0.0000007693 New energy: -10089.7042436814 LBFGS step = 0.000000769 Function value and RMS = -10089.7042436814 0.0000020806 after 9836 LBFGS steps Proposed step size: 0.0000030099 New energy: -10089.7042437335 LBFGS step = 0.000003010 Function value and RMS = -10089.7042437335 0.0000023386 after 9837 LBFGS steps Proposed step size: 0.0000097059 New energy: -10089.7042436991 LBFGS step = 0.000009706 Function value and RMS = -10089.7042436991 0.0000057261 after 9838 LBFGS steps Proposed step size: 0.0000026000 New energy: -10089.7042437121 LBFGS step = 0.000002600 Function value and RMS = -10089.7042437121 0.0000021253 after 9839 LBFGS steps Proposed step size: 0.0000030136 New energy: -10089.7042436879 LBFGS step = 0.000003014 Function value and RMS = -10089.7042436879 0.0000018488 after 9840 LBFGS steps Proposed step size: 0.0000052790 New energy: -10089.7042436851 LBFGS step = 0.000005279 Function value and RMS = -10089.7042436851 0.0000022666 after 9841 LBFGS steps Proposed step size: 0.0000075930 New energy: -10089.7042437401 LBFGS step = 0.000007593 Function value and RMS = -10089.7042437401 0.0000033301 after 9842 LBFGS steps Proposed step size: 0.0000074715 New energy: -10089.7042437596 LBFGS step = 0.000007471 Function value and RMS = -10089.7042437596 0.0000027422 after 9843 LBFGS steps Proposed step size: 0.0000004011 New energy: -10089.7042436767 LBFGS step = 0.000000401 Function value and RMS = -10089.7042436767 0.0000018086 after 9844 LBFGS steps Proposed step size: 0.0000008300 New energy: -10089.7042436739 LBFGS step = 0.000000830 Function value and RMS = -10089.7042436739 0.0000021818 after 9845 LBFGS steps Proposed step size: 0.0000035403 New energy: -10089.7042437252 LBFGS step = 0.000003540 Function value and RMS = -10089.7042437252 0.0000029292 after 9846 LBFGS steps Proposed step size: 0.0000063440 New energy: -10089.7042437121 LBFGS step = 0.000006344 Function value and RMS = -10089.7042437121 0.0000021776 after 9847 LBFGS steps Proposed step size: 0.0000070177 New energy: -10089.7042437214 LBFGS step = 0.000007018 Function value and RMS = -10089.7042437214 0.0000022690 after 9848 LBFGS steps Proposed step size: 0.0000082701 New energy: -10089.7042437522 LBFGS step = 0.000008270 Function value and RMS = -10089.7042437522 0.0000027048 after 9849 LBFGS steps Proposed step size: 0.0000020703 New energy: -10089.7042436553 LBFGS step = 0.000002070 Function value and RMS = -10089.7042436553 0.0000023374 after 9850 LBFGS steps Proposed step size: 0.0000020482 New energy: -10089.7042436711 LBFGS step = 0.000002048 Function value and RMS = -10089.7042436711 0.0000021983 after 9851 LBFGS steps Proposed step size: 0.0000042358 New energy: -10089.7042437121 LBFGS step = 0.000004236 Function value and RMS = -10089.7042437121 0.0000036263 after 9852 LBFGS steps Proposed step size: 0.0000025534 New energy: -10089.7042437214 LBFGS step = 0.000002553 Function value and RMS = -10089.7042437214 0.0000021392 after 9853 LBFGS steps Proposed step size: 0.0000046710 New energy: -10089.7042437419 LBFGS step = 0.000004671 Function value and RMS = -10089.7042437419 0.0000021657 after 9854 LBFGS steps Proposed step size: 0.0000055107 New energy: -10089.7042437065 LBFGS step = 0.000005511 Function value and RMS = -10089.7042437065 0.0000023549 after 9855 LBFGS steps Proposed step size: 0.0000110518 New energy: -10089.7042437559 LBFGS step = 0.000011052 Function value and RMS = -10089.7042437559 0.0000049342 after 9856 LBFGS steps Proposed step size: 0.0000038367 New energy: -10089.7042436982 LBFGS step = 0.000003837 Function value and RMS = -10089.7042436982 0.0000019949 after 9857 LBFGS steps Proposed step size: 0.0000008397 New energy: -10089.7042436963 LBFGS step = 0.000000840 Function value and RMS = -10089.7042436963 0.0000017413 after 9858 LBFGS steps Proposed step size: 0.0000025537 New energy: -10089.7042436404 LBFGS step = 0.000002554 Function value and RMS = -10089.7042436404 0.0000022146 after 9859 LBFGS steps Proposed step size: 0.0000051905 New energy: -10089.7042437810 LBFGS step = 0.000005191 Function value and RMS = -10089.7042437810 0.0000042036 after 9860 LBFGS steps Proposed step size: 0.0000028485 New energy: -10089.7042437466 LBFGS step = 0.000002849 Function value and RMS = -10089.7042437466 0.0000023119 after 9861 LBFGS steps Proposed step size: 0.0000054541 New energy: -10089.7042437205 LBFGS step = 0.000005454 Function value and RMS = -10089.7042437205 0.0000017054 after 9862 LBFGS steps Proposed step size: 0.0000038329 New energy: -10089.7042437084 LBFGS step = 0.000003833 Function value and RMS = -10089.7042437084 0.0000019683 after 9863 LBFGS steps Proposed step size: 0.0000085556 New energy: -10089.7042436395 LBFGS step = 0.000008556 Function value and RMS = -10089.7042436395 0.0000048794 after 9864 LBFGS steps Proposed step size: 0.0000022726 New energy: -10089.7042437922 LBFGS step = 0.000002273 Function value and RMS = -10089.7042437922 0.0000018573 after 9865 LBFGS steps Proposed step size: 0.0000003778 New energy: -10089.7042437177 LBFGS step = 0.000000378 Function value and RMS = -10089.7042437177 0.0000015691 after 9866 LBFGS steps Proposed step size: 0.0000020036 New energy: -10089.7042436786 LBFGS step = 0.000002004 Function value and RMS = -10089.7042436786 0.0000019748 after 9867 LBFGS steps Proposed step size: 0.0000052059 New energy: -10089.7042436786 LBFGS step = 0.000005206 Function value and RMS = -10089.7042436786 0.0000040952 after 9868 LBFGS steps Proposed step size: 0.0000039676 New energy: -10089.7042437010 LBFGS step = 0.000003968 Function value and RMS = -10089.7042437010 0.0000021101 after 9869 LBFGS steps Proposed step size: 0.0000059745 New energy: -10089.7042437540 LBFGS step = 0.000005974 Function value and RMS = -10089.7042437540 0.0000016602 after 9870 LBFGS steps Proposed step size: 0.0000045957 New energy: -10089.7042437335 LBFGS step = 0.000004596 Function value and RMS = -10089.7042437335 0.0000019771 after 9871 LBFGS steps Proposed step size: 0.0000091522 New energy: -10089.7042436963 LBFGS step = 0.000009152 Function value and RMS = -10089.7042436963 0.0000049762 after 9872 LBFGS steps Proposed step size: 0.0000002998 New energy: -10089.7042437727 LBFGS step = 0.000000300 Function value and RMS = -10089.7042437727 0.0000019396 after 9873 LBFGS steps Proposed step size: 0.0000003359 New energy: -10089.7042436898 LBFGS step = 0.000000336 Function value and RMS = -10089.7042436898 0.0000016366 after 9874 LBFGS steps Proposed step size: 0.0000021004 New energy: -10089.7042436674 LBFGS step = 0.000002100 Function value and RMS = -10089.7042436674 0.0000021535 after 9875 LBFGS steps Proposed step size: 0.0000051887 New energy: -10089.7042436590 LBFGS step = 0.000005189 Function value and RMS = -10089.7042436590 0.0000026937 after 9876 LBFGS steps Proposed step size: 0.0000114556 New energy: -10089.7042437335 LBFGS step = 0.000011456 Function value and RMS = -10089.7042437335 0.0000039345 after 9877 LBFGS steps Proposed step size: 0.0000009000 New energy: -10089.7042437028 LBFGS step = 0.000000900 Function value and RMS = -10089.7042437028 0.0000015914 after 9878 LBFGS steps Proposed step size: 0.0000007960 New energy: -10089.7042437233 LBFGS step = 0.000000796 Function value and RMS = -10089.7042437233 0.0000017739 after 9879 LBFGS steps Proposed step size: 0.0000018345 New energy: -10089.7042436898 LBFGS step = 0.000001835 Function value and RMS = -10089.7042436898 0.0000023007 after 9880 LBFGS steps Proposed step size: 0.0000085879 New energy: -10089.7042437019 LBFGS step = 0.000008588 Function value and RMS = -10089.7042437019 0.0000030917 after 9881 LBFGS steps Proposed step size: 0.0000076478 New energy: -10089.7042437112 LBFGS step = 0.000007648 Function value and RMS = -10089.7042437112 0.0000033903 after 9882 LBFGS steps Proposed step size: 0.0000012276 New energy: -10089.7042436609 LBFGS step = 0.000001228 Function value and RMS = -10089.7042436609 0.0000017320 after 9883 LBFGS steps Proposed step size: 0.0000010977 New energy: -10089.7042437196 LBFGS step = 0.000001098 Function value and RMS = -10089.7042437196 0.0000019847 after 9884 LBFGS steps Proposed step size: 0.0000036373 New energy: -10089.7042437382 LBFGS step = 0.000003637 Function value and RMS = -10089.7042437382 0.0000024716 after 9885 LBFGS steps Proposed step size: 0.0000082937 New energy: -10089.7042437391 LBFGS step = 0.000008294 Function value and RMS = -10089.7042437391 0.0000041935 after 9886 LBFGS steps Proposed step size: 0.0000094176 New energy: -10089.7042436851 LBFGS step = 0.000009418 Function value and RMS = -10089.7042436851 0.0000022818 after 9887 LBFGS steps Proposed step size: 0.0000019843 New energy: -10089.7042436954 LBFGS step = 0.000001984 Function value and RMS = -10089.7042436954 0.0000016395 after 9888 LBFGS steps Proposed step size: 0.0000044159 New energy: -10089.7042437280 LBFGS step = 0.000004416 Function value and RMS = -10089.7042437280 0.0000024126 after 9889 LBFGS steps Proposed step size: 0.0000049513 New energy: -10089.7042437205 LBFGS step = 0.000004951 Function value and RMS = -10089.7042437205 0.0000031647 after 9890 LBFGS steps Proposed step size: 0.0000030535 New energy: -10089.7042437000 LBFGS step = 0.000003054 Function value and RMS = -10089.7042437000 0.0000022153 after 9891 LBFGS steps Proposed step size: 0.0000056056 New energy: -10089.7042436935 LBFGS step = 0.000005606 Function value and RMS = -10089.7042436935 0.0000021230 after 9892 LBFGS steps Proposed step size: 0.0000041796 New energy: -10089.7042437224 LBFGS step = 0.000004180 Function value and RMS = -10089.7042437224 0.0000030607 after 9893 LBFGS steps Proposed step size: 0.0000018662 New energy: -10089.7042437047 LBFGS step = 0.000001866 Function value and RMS = -10089.7042437047 0.0000025353 after 9894 LBFGS steps Proposed step size: 0.0000041856 New energy: -10089.7042437298 LBFGS step = 0.000004186 Function value and RMS = -10089.7042437298 0.0000022100 after 9895 LBFGS steps Proposed step size: 0.0000039762 New energy: -10089.7042436451 LBFGS step = 0.000003976 Function value and RMS = -10089.7042436451 0.0000035153 after 9896 LBFGS steps Proposed step size: 0.0000001311 New energy: -10089.7042436730 LBFGS step = 0.000000131 Function value and RMS = -10089.7042436730 0.0000019865 after 9897 LBFGS steps Proposed step size: 0.0000016268 New energy: -10089.7042437382 LBFGS step = 0.000001627 Function value and RMS = -10089.7042437382 0.0000018294 after 9898 LBFGS steps Proposed step size: 0.0000030973 New energy: -10089.7042436842 LBFGS step = 0.000003097 Function value and RMS = -10089.7042436842 0.0000022090 after 9899 LBFGS steps Proposed step size: 0.0000051028 New energy: -10089.7042437317 LBFGS step = 0.000005103 Function value and RMS = -10089.7042437317 0.0000022604 after 9900 LBFGS steps Proposed step size: 0.0000087040 New energy: -10089.7042437084 LBFGS step = 0.000008704 Function value and RMS = -10089.7042437084 0.0000044370 after 9901 LBFGS steps Proposed step size: 0.0000015454 New energy: -10089.7042437522 LBFGS step = 0.000001545 Function value and RMS = -10089.7042437522 0.0000017480 after 9902 LBFGS steps Proposed step size: 0.0000001808 New energy: -10089.7042437335 LBFGS step = 0.000000181 Function value and RMS = -10089.7042437335 0.0000016082 after 9903 LBFGS steps Proposed step size: 0.0000023386 New energy: -10089.7042437298 LBFGS step = 0.000002339 Function value and RMS = -10089.7042437298 0.0000019615 after 9904 LBFGS steps Proposed step size: 0.0000054419 New energy: -10089.7042436944 LBFGS step = 0.000005442 Function value and RMS = -10089.7042436944 0.0000029692 after 9905 LBFGS steps Proposed step size: 0.0000070345 New energy: -10089.7042437755 LBFGS step = 0.000007035 Function value and RMS = -10089.7042437755 0.0000028661 after 9906 LBFGS steps Proposed step size: 0.0000022536 New energy: -10089.7042437708 LBFGS step = 0.000002254 Function value and RMS = -10089.7042437708 0.0000016510 after 9907 LBFGS steps Proposed step size: 0.0000034920 New energy: -10089.7042437168 LBFGS step = 0.000003492 Function value and RMS = -10089.7042437168 0.0000017872 after 9908 LBFGS steps Proposed step size: 0.0000037955 New energy: -10089.7042437196 LBFGS step = 0.000003795 Function value and RMS = -10089.7042437196 0.0000025067 after 9909 LBFGS steps Proposed step size: 0.0000055043 New energy: -10089.7042436702 LBFGS step = 0.000005504 Function value and RMS = -10089.7042436702 0.0000020590 after 9910 LBFGS steps Proposed step size: 0.0000037396 New energy: -10089.7042437131 LBFGS step = 0.000003740 Function value and RMS = -10089.7042437131 0.0000019732 after 9911 LBFGS steps Proposed step size: 0.0000057864 New energy: -10089.7042436935 LBFGS step = 0.000005786 Function value and RMS = -10089.7042436935 0.0000022837 after 9912 LBFGS steps Proposed step size: 0.0000028305 New energy: -10089.7042436721 LBFGS step = 0.000002831 Function value and RMS = -10089.7042436721 0.0000021791 after 9913 LBFGS steps Proposed step size: 0.0000027085 New energy: -10089.7042436963 LBFGS step = 0.000002709 Function value and RMS = -10089.7042436963 0.0000017164 after 9914 LBFGS steps Proposed step size: 0.0000056976 New energy: -10089.7042436665 LBFGS step = 0.000005698 Function value and RMS = -10089.7042436665 0.0000025948 after 9915 LBFGS steps Proposed step size: 0.0000037159 New energy: -10089.7042437531 LBFGS step = 0.000003716 Function value and RMS = -10089.7042437531 0.0000018592 after 9916 LBFGS steps Proposed step size: 0.0000034195 New energy: -10089.7042436637 LBFGS step = 0.000003420 Function value and RMS = -10089.7042436637 0.0000017962 after 9917 LBFGS steps Proposed step size: 0.0000052654 New energy: -10089.7042436795 LBFGS step = 0.000005265 Function value and RMS = -10089.7042436795 0.0000022113 after 9918 LBFGS steps Proposed step size: 0.0000048743 New energy: -10089.7042437242 LBFGS step = 0.000004874 Function value and RMS = -10089.7042437242 0.0000034806 after 9919 LBFGS steps Proposed step size: 0.0000007343 New energy: -10089.7042436702 LBFGS step = 0.000000734 Function value and RMS = -10089.7042436702 0.0000018741 after 9920 LBFGS steps Proposed step size: 0.0000019700 New energy: -10089.7042437019 LBFGS step = 0.000001970 Function value and RMS = -10089.7042437019 0.0000017069 after 9921 LBFGS steps Proposed step size: 0.0000025733 New energy: -10089.7042436879 LBFGS step = 0.000002573 Function value and RMS = -10089.7042436879 0.0000019284 after 9922 LBFGS steps Proposed step size: 0.0000055263 New energy: -10089.7042436795 LBFGS step = 0.000005526 Function value and RMS = -10089.7042436795 0.0000032368 after 9923 LBFGS steps Proposed step size: 0.0000066201 New energy: -10089.7042436404 LBFGS step = 0.000006620 Function value and RMS = -10089.7042436404 0.0000021214 after 9924 LBFGS steps Proposed step size: 0.0000018482 New energy: -10089.7042437112 LBFGS step = 0.000001848 Function value and RMS = -10089.7042437112 0.0000015365 after 9925 LBFGS steps Proposed step size: 0.0000023007 New energy: -10089.7042437466 LBFGS step = 0.000002301 Function value and RMS = -10089.7042437466 0.0000019377 after 9926 LBFGS steps Proposed step size: 0.0000038246 New energy: -10089.7042436693 LBFGS step = 0.000003825 Function value and RMS = -10089.7042436693 0.0000040660 after 9927 LBFGS steps Proposed step size: 0.0000008839 New energy: -10089.7042436963 LBFGS step = 0.000000884 Function value and RMS = -10089.7042436963 0.0000018985 after 9928 LBFGS steps Proposed step size: 0.0000022741 New energy: -10089.7042436944 LBFGS step = 0.000002274 Function value and RMS = -10089.7042436944 0.0000014383 after 9929 LBFGS steps Proposed step size: 0.0000024129 New energy: -10089.7042437093 LBFGS step = 0.000002413 Function value and RMS = -10089.7042437093 0.0000018464 after 9930 LBFGS steps Proposed step size: 0.0000049903 New energy: -10089.7042436637 LBFGS step = 0.000004990 Function value and RMS = -10089.7042436637 0.0000025480 after 9931 LBFGS steps Proposed step size: 0.0000096194 New energy: -10089.7042436544 LBFGS step = 0.000009619 Function value and RMS = -10089.7042436544 0.0000039877 after 9932 LBFGS steps Proposed step size: 0.0000016226 New energy: -10089.7042436805 LBFGS step = 0.000001623 Function value and RMS = -10089.7042436805 0.0000014505 after 9933 LBFGS steps Proposed step size: 0.0000005552 New energy: -10089.7042436739 LBFGS step = 0.000000555 Function value and RMS = -10089.7042436739 0.0000013698 after 9934 LBFGS steps Proposed step size: 0.0000016340 New energy: -10089.7042436665 LBFGS step = 0.000001634 Function value and RMS = -10089.7042436665 0.0000017888 after 9935 LBFGS steps Proposed step size: 0.0000046807 New energy: -10089.7042437037 LBFGS step = 0.000004681 Function value and RMS = -10089.7042437037 0.0000032843 after 9936 LBFGS steps Proposed step size: 0.0000037064 New energy: -10089.7042436525 LBFGS step = 0.000003706 Function value and RMS = -10089.7042436525 0.0000016760 after 9937 LBFGS steps Proposed step size: 0.0000025139 New energy: -10089.7042436823 LBFGS step = 0.000002514 Function value and RMS = -10089.7042436823 0.0000014419 after 9938 LBFGS steps Proposed step size: 0.0000033381 New energy: -10089.7042437233 LBFGS step = 0.000003338 Function value and RMS = -10089.7042437233 0.0000017377 after 9939 LBFGS steps Proposed step size: 0.0000022398 New energy: -10089.7042436767 LBFGS step = 0.000002240 Function value and RMS = -10089.7042436767 0.0000018332 after 9940 LBFGS steps Proposed step size: 0.0000051986 New energy: -10089.7042436730 LBFGS step = 0.000005199 Function value and RMS = -10089.7042436730 0.0000034949 after 9941 LBFGS steps Proposed step size: 0.0000004562 New energy: -10089.7042437447 LBFGS step = 0.000000456 Function value and RMS = -10089.7042437447 0.0000013719 after 9942 LBFGS steps Proposed step size: 0.0000002643 New energy: -10089.7042436386 LBFGS step = 0.000000264 Function value and RMS = -10089.7042436386 0.0000014795 after 9943 LBFGS steps Proposed step size: 0.0000015021 New energy: -10089.7042437149 LBFGS step = 0.000001502 Function value and RMS = -10089.7042437149 0.0000018499 after 9944 LBFGS steps Proposed step size: 0.0000038724 New energy: -10089.7042437075 LBFGS step = 0.000003872 Function value and RMS = -10089.7042437075 0.0000024740 after 9945 LBFGS steps Proposed step size: 0.0000063387 New energy: -10089.7042437391 LBFGS step = 0.000006339 Function value and RMS = -10089.7042437391 0.0000016199 after 9946 LBFGS steps Proposed step size: 0.0000033955 New energy: -10089.7042437252 LBFGS step = 0.000003396 Function value and RMS = -10089.7042437252 0.0000014632 after 9947 LBFGS steps Proposed step size: 0.0000033281 New energy: -10089.7042437242 LBFGS step = 0.000003328 Function value and RMS = -10089.7042437242 0.0000017357 after 9948 LBFGS steps Proposed step size: 0.0000018452 New energy: -10089.7042437056 LBFGS step = 0.000001845 Function value and RMS = -10089.7042437056 0.0000018830 after 9949 LBFGS steps Proposed step size: 0.0000018034 New energy: -10089.7042437224 LBFGS step = 0.000001803 Function value and RMS = -10089.7042437224 0.0000015235 after 9950 LBFGS steps Proposed step size: 0.0000018153 New energy: -10089.7042437224 LBFGS step = 0.000001815 Function value and RMS = -10089.7042437224 0.0000018242 after 9951 LBFGS steps Proposed step size: 0.0000027969 New energy: -10089.7042436861 LBFGS step = 0.000002797 Function value and RMS = -10089.7042436861 0.0000017773 after 9952 LBFGS steps Proposed step size: 0.0000024654 New energy: -10089.7042436618 LBFGS step = 0.000002465 Function value and RMS = -10089.7042436618 0.0000014816 after 9953 LBFGS steps Proposed step size: 0.0000054068 New energy: -10089.7042437121 LBFGS step = 0.000005407 Function value and RMS = -10089.7042437121 0.0000021240 after 9954 LBFGS steps Proposed step size: 0.0000030476 New energy: -10089.7042436907 LBFGS step = 0.000003048 Function value and RMS = -10089.7042436907 0.0000018708 after 9955 LBFGS steps Proposed step size: 0.0000007823 New energy: -10089.7042436916 LBFGS step = 0.000000782 Function value and RMS = -10089.7042436916 0.0000015106 after 9956 LBFGS steps Proposed step size: 0.0000014433 New energy: -10089.7042436833 LBFGS step = 0.000001443 Function value and RMS = -10089.7042436833 0.0000013176 after 9957 LBFGS steps Proposed step size: 0.0000036815 New energy: -10089.7042436544 LBFGS step = 0.000003682 Function value and RMS = -10089.7042436544 0.0000030752 after 9958 LBFGS steps Proposed step size: 0.0000012402 New energy: -10089.7042436711 LBFGS step = 0.000001240 Function value and RMS = -10089.7042436711 0.0000015864 after 9959 LBFGS steps Proposed step size: 0.0000023876 New energy: -10089.7042436823 LBFGS step = 0.000002388 Function value and RMS = -10089.7042436823 0.0000012725 after 9960 LBFGS steps Proposed step size: 0.0000031440 New energy: -10089.7042437047 LBFGS step = 0.000003144 Function value and RMS = -10089.7042437047 0.0000014243 after 9961 LBFGS steps Proposed step size: 0.0000045356 New energy: -10089.7042437531 LBFGS step = 0.000004536 Function value and RMS = -10089.7042437531 0.0000026218 after 9962 LBFGS steps Proposed step size: 0.0000046914 New energy: -10089.7042437149 LBFGS step = 0.000004691 Function value and RMS = -10089.7042437149 0.0000015174 after 9963 LBFGS steps Proposed step size: 0.0000008518 New energy: -10089.7042436805 LBFGS step = 0.000000852 Function value and RMS = -10089.7042436805 0.0000011221 after 9964 LBFGS steps Proposed step size: 0.0000007080 New energy: -10089.7042437317 LBFGS step = 0.000000708 Function value and RMS = -10089.7042437317 0.0000015213 after 9965 LBFGS steps Proposed step size: 0.0000014981 New energy: -10089.7042436739 LBFGS step = 0.000001498 Function value and RMS = -10089.7042436739 0.0000016363 after 9966 LBFGS steps Proposed step size: 0.0000021212 New energy: -10089.7042436851 LBFGS step = 0.000002121 Function value and RMS = -10089.7042436851 0.0000014665 after 9967 LBFGS steps Proposed step size: 0.0000048779 New energy: -10089.7042436143 LBFGS step = 0.000004878 Function value and RMS = -10089.7042436143 0.0000024888 after 9968 LBFGS steps Proposed step size: 0.0000017968 New energy: -10089.7042436926 LBFGS step = 0.000001797 Function value and RMS = -10089.7042436926 0.0000014337 after 9969 LBFGS steps Proposed step size: 0.0000002208 New energy: -10089.7042437177 LBFGS step = 0.000000221 Function value and RMS = -10089.7042437177 0.0000012526 after 9970 LBFGS steps Proposed step size: 0.0000021121 New energy: -10089.7042436879 LBFGS step = 0.000002112 Function value and RMS = -10089.7042436879 0.0000016032 after 9971 LBFGS steps Proposed step size: 0.0000033402 New energy: -10089.7042436702 LBFGS step = 0.000003340 Function value and RMS = -10089.7042436702 0.0000033442 after 9972 LBFGS steps Proposed step size: 0.0000002470 New energy: -10089.7042437037 LBFGS step = 0.000000247 Function value and RMS = -10089.7042437037 0.0000014371 after 9973 LBFGS steps Proposed step size: 0.0000014523 New energy: -10089.7042436581 LBFGS step = 0.000001452 Function value and RMS = -10089.7042436581 0.0000009911 after 9974 LBFGS steps Diagonal inverse Hessian elements = 0.0004091064 Reason for termination: Convergence achieved