# Step Nr. Time[fs] Kin.[a.u.] Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime[s] 0 0.000000 0.084078947 300.000000000 -128.857875082 -128.773321112 0.000000000 10 10.000000 0.081352796 290.272887965 -128.856106951 -128.773198654 0.364000000 20 20.000000 0.096530399 344.427714252 -128.872494949 -128.773355693 0.365000000 30 30.000000 0.092852483 331.304633444 -128.870109965 -128.773270877 0.364000000 40 40.000000 0.105022847 374.729407503 -128.884413330 -128.773902385 0.364000000 50 50.000000 0.093452625 333.445984907 -128.874138277 -128.773285354 0.364000000 60 60.000000 0.090877817 324.258878948 -128.873917892 -128.773632219 0.363000000 70 70.000000 0.081309029 290.116721553 -128.866745991 -128.773976074 0.362000000 80 80.000000 0.099519086 355.091575313 -128.887183453 -128.773959786 0.362000000 90 90.000000 0.082287431 293.607735390 -128.872065986 -128.773739339 0.362000000 100 100.000000 0.084977712 303.206859237 -128.876377599 -128.773515899 0.362000000 110 110.000000 0.081890516 292.191511384 -128.874595502 -128.773175865 0.361000000 120 120.000000 0.084559315 301.713986483 -128.878857269 -128.773311429 0.361000000 130 130.000000 0.080871834 288.556780290 -128.876683284 -128.773502685 0.361000000 140 140.000000 0.074723580 266.619347525 -128.872229685 -128.774108388 0.359000000 150 150.000000 0.081053388 289.204577321 -128.879494700 -128.774256540 0.360000000 160 160.000000 0.083918030 299.425835217 -128.882290635 -128.773498940 0.359000000 170 170.000000 0.079617660 284.081791694 -128.878515816 -128.773519698 0.358000000 180 180.000000 0.076322958 272.326048045 -128.875629054 -128.773616362 0.359000000 190 190.000000 0.075793269 270.436075503 -128.875384053 -128.773773827 0.358000000 200 200.000000 0.073429538 262.002108325 -128.873756477 -128.774509652 0.358000000 210 210.000000 0.076195970 271.872944143 -128.877193651 -128.775317283 0.357000000 220 220.000000 0.071881254 256.477715048 -128.874419690 -128.777125827 0.357000000 230 230.000000 0.076781479 273.962085273 -128.880702508 -128.778944186 0.357000000 240 240.000000 0.071010241 253.369873177 -128.874495352 -128.779116142 0.357000000 250 250.000000 0.075362692 268.899746868 -128.877419702 -128.778436194 0.357000000 260 260.000000 0.066367883 236.805592666 -128.866013564 -128.776831956 0.357000000 270 270.000000 0.081058793 289.223863211 -128.878872579 -128.776015580 0.356000000 280 280.000000 0.072224406 257.702107242 -128.869161125 -128.776151833 0.355000000 290 290.000000 0.084367817 301.030709020 -128.880360688 -128.776314122 0.322000000 300 300.000000 0.081063306 289.239964668 -128.875900915 -128.776267415 0.357000000 310 310.000000 0.075023931 267.691019814 -128.869043754 -128.776505591 0.355000000 320 320.000000 0.086548063 308.809989281 -128.878919574 -128.775982870 0.356000000 330 330.000000 0.079763623 284.602598067 -128.871871565 -128.776935335 0.356000000 340 340.000000 0.085188564 303.959195319 -128.874680355 -128.775418147 0.355000000 350 350.000000 0.077587420 276.837742432 -128.865290877 -128.774726101 0.356000000 360 360.000000 0.082486043 294.316395942 -128.868680986 -128.774190139 0.356000000 370 370.000000 0.088872925 317.105271129 -128.873712862 -128.773807816 0.356000000 380 380.000000 0.091114749 325.104269304 -128.875799805 -128.774553284 0.357000000 390 390.000000 0.070591274 251.874966519 -128.855869001 -128.775854448 0.358000000 400 400.000000 0.081564636 291.028747878 -128.866896166 -128.776704957 0.357000000 410 410.000000 0.078151920 278.851922789 -128.863003808 -128.776958776 0.357000000 420 420.000000 0.092533751 330.167373893 -128.874531506 -128.774891012 0.358000000 430 430.000000 0.075860597 270.676308979 -128.856317631 -128.773958397 0.390000000 440 440.000000 0.084952240 303.115972189 -128.863521090 -128.772759215 0.354000000 450 450.000000 0.083629684 298.396993698 -128.859415902 -128.770660789 0.354000000 460 460.000000 0.084191278 300.400805356 -128.858605673 -128.769969170 0.355000000 470 470.000000 0.082715081 295.133622822 -128.856568152 -128.770002467 0.354000000 480 480.000000 0.079931829 285.202770392 -128.852757418 -128.769578504 0.354000000 490 490.000000 0.098637366 351.945530216 -128.871037446 -128.769713981 0.353000000 500 500.000000 0.090466742 322.792131144 -128.862381717 -128.769585583 0.354000000 510 510.000000 0.086681932 309.287645486 -128.859283312 -128.770457073 0.354000000 520 520.000000 0.084306788 300.812953558 -128.857106347 -128.770752274 0.353000000 530 530.000000 0.094331275 336.581074406 -128.866353896 -128.769911274 0.354000000 540 540.000000 0.090482791 322.849394941 -128.863058941 -128.770174292 0.353000000 550 550.000000 0.097174227 346.724941508 -128.869360953 -128.769341937 0.353000000 560 560.000000 0.089535333 319.468794547 -128.862226206 -128.769263386 0.388000000 570 570.000000 0.095854475 342.015966908 -128.870007720 -128.769975077 0.389000000 580 580.000000 0.088975992 317.473021517 -128.864630339 -128.770455416 0.387000000 590 590.000000 0.097067528 346.344229846 -128.873176474 -128.769782903 0.353000000 600 600.000000 0.089279280 318.555176467 -128.865905329 -128.769119711 0.352000000 610 610.000000 0.081552743 290.986311929 -128.859492651 -128.769266815 0.352000000 620 620.000000 0.078548898 280.268369855 -128.858684064 -128.770340964 0.353000000 630 630.000000 0.078560500 280.309766748 -128.859913998 -128.770402166 0.351000000 640 640.000000 0.086027827 306.953750506 -128.867863769 -128.769801590 0.387000000 650 650.000000 0.083865423 299.238129692 -128.866234325 -128.769264581 0.386000000 660 660.000000 0.085786602 306.093038371 -128.868789726 -128.768985074 0.387000000 670 670.000000 0.076734529 273.794564381 -128.860724454 -128.769086751 0.352000000 680 680.000000 0.083467015 297.816579098 -128.868891931 -128.769788822 0.351000000 690 690.000000 0.075485195 269.336846346 -128.860412375 -128.768616502 0.352000000 700 700.000000 0.078868508 281.408760161 -128.865211379 -128.769527678 0.352000000 710 710.000000 0.074325244 265.198053282 -128.860868039 -128.769369988 0.352000000 720 720.000000 0.076674486 273.580326468 -128.864750665 -128.770709117 0.353000000 730 730.000000 0.065199485 232.636661340 -128.852813417 -128.770227914 0.354000000 740 740.000000 0.072029176 257.005511689 -128.859822682 -128.770615031 0.354000000 750 750.000000 0.065380592 233.282865158 -128.852931871 -128.770681551 0.353000000 760 760.000000 0.082157307 293.143443719 -128.870823057 -128.772330965 0.354000000 770 770.000000 0.080997180 289.004023364 -128.867422956 -128.770642343 0.389000000 780 780.000000 0.078638981 280.589792099 -128.863748861 -128.769937189 0.390000000 790 790.000000 0.079844272 284.890359704 -128.863499262 -128.769069968 0.355000000 800 800.000000 0.066488837 237.237165403 -128.850033354 -128.769550538 0.389000000 810 810.000000 0.084045991 299.882407619 -128.867684185 -128.770201421 0.354000000 820 820.000000 0.076063542 271.400430468 -128.859798853 -128.770753066 0.354000000 830 830.000000 0.084843723 302.728778242 -128.867304426 -128.769782375 0.354000000 840 840.000000 0.072795460 259.739670016 -128.854713797 -128.769453224 0.354000000 850 850.000000 0.084731888 302.329741528 -128.866845046 -128.769886360 0.355000000 860 860.000000 0.074430115 265.572240098 -128.857387717 -128.770928574 0.354000000 870 870.000000 0.084001293 299.722925118 -128.867578627 -128.771788709 0.355000000 880 880.000000 0.073914434 263.732252573 -128.857132971 -128.771650816 0.354000000 890 890.000000 0.075382474 268.970331153 -128.858941139 -128.772344800 0.355000000 900 900.000000 0.087584919 312.509568854 -128.871687581 -128.773359074 0.355000000 910 910.000000 0.086648137 309.167061304 -128.870791415 -128.773932913 0.355000000 920 920.000000 0.091953329 328.096385159 -128.876271983 -128.774641979 0.391000000 930 930.000000 0.073125979 260.918986228 -128.855042766 -128.772789327 0.389000000 940 940.000000 0.085038290 303.423005631 -128.864297209 -128.770779415 0.389000000 950 950.000000 0.075062058 267.827060131 -128.853161413 -128.770270301 0.355000000 960 960.000000 0.087700883 312.923337701 -128.864543584 -128.769648666 0.391000000 970 970.000000 0.083327144 297.317507438 -128.859049508 -128.769116938 0.355000000 980 980.000000 0.094726484 337.991209097 -128.868993234 -128.768270500 0.355000000 990 990.000000 0.086110718 307.249511910 -128.859066531 -128.767423782 0.354000000 1000 1000.000000 0.093127015 332.284184403 -128.865766924 -128.767510863 0.354000000 1010 1010.000000 0.083976316 299.633805175 -128.855806592 -128.766986574 0.354000000 1020 1020.000000 0.088190763 314.671266188 -128.859469535 -128.766730761 0.354000000 1030 1030.000000 0.083491635 297.904425913 -128.855580594 -128.767731101 0.359000000 1040 1040.000000 0.081226443 289.822050823 -128.852579269 -128.767138908 0.353000000 1050 1050.000000 0.084708137 302.244997147 -128.855826859 -128.767008238 0.353000000 1060 1060.000000 0.095689690 341.428001199 -128.866335221 -128.766585551 0.353000000 1070 1070.000000 0.099172508 353.854957026 -128.869611354 -128.766306348 0.356000000 1080 1080.000000 0.086094770 307.192606144 -128.856288658 -128.765863499 0.353000000 1090 1090.000000 0.091675886 327.106448611 -128.861879471 -128.765652088 0.354000000 1100 1100.000000 0.083055513 296.348310996 -128.853852657 -128.765837742 0.388000000 1110 1110.000000 0.088903717 317.215139897 -128.860769785 -128.766374097 0.388000000 1120 1120.000000 0.076366619 272.481833032 -128.847988381 -128.765400251 0.389000000 1130 1130.000000 0.089530144 319.450278697 -128.862168087 -128.765695724 0.353000000 1140 1140.000000 0.089346018 318.793303977 -128.863251559 -128.766065121 0.354000000 1150 1150.000000 0.094470206 337.076791562 -128.870245895 -128.766836630 0.354000000 1160 1160.000000 0.089964429 320.999839463 -128.866722563 -128.766575759 0.355000000 1170 1170.000000 0.089023941 317.644107777 -128.867115485 -128.766397992 0.355000000 1180 1180.000000 0.084072685 299.977656591 -128.863797648 -128.766353180 0.389000000 1190 1190.000000 0.086148364 307.383833903 -128.868118160 -128.766725384 0.354000000 1200 1200.000000 0.094579718 337.467537714 -128.878427587 -128.766616429 0.389000000 1210 1210.000000 0.090290118 322.161922484 -128.876424653 -128.766601858 0.389000000 1220 1220.000000 0.095889441 342.140729560 -128.884221744 -128.766533767 0.390000000 1230 1230.000000 0.083646947 298.458590996 -128.873155608 -128.765401640 0.354000000 1240 1240.000000 0.087669420 312.811076490 -128.879275807 -128.765399942 0.355000000 1250 1250.000000 0.073818129 263.388630307 -128.867008550 -128.765037182 0.355000000 1260 1260.000000 0.079601164 284.022933711 -128.875163784 -128.765696093 0.355000000 1270 1270.000000 0.074925937 267.341372119 -128.873237444 -128.766932778 0.355000000 1280 1280.000000 0.081232787 289.844685866 -128.880541355 -128.766717258 0.356000000 1290 1290.000000 0.074441763 265.613804023 -128.874926824 -128.767015918 0.356000000 1300 1300.000000 0.070560225 251.764184130 -128.871334596 -128.766701483 0.356000000 1310 1310.000000 0.075761482 270.322659387 -128.875917496 -128.765777565 0.356000000 1320 1320.000000 0.071650620 255.654795681 -128.871960615 -128.765741938 0.356000000 1330 1330.000000 0.078543730 280.249928193 -128.878143069 -128.765006098 0.356000000 1340 1340.000000 0.079847613 284.902281302 -128.879541479 -128.765177756 0.357000000 1350 1350.000000 0.086090583 307.177666490 -128.885838920 -128.765407112 0.357000000 1360 1360.000000 0.081255344 289.925172789 -128.880708863 -128.765404712 0.357000000 1370 1370.000000 0.088449404 315.594117515 -128.887228524 -128.765154970 0.358000000 1380 1380.000000 0.076269356 272.134792778 -128.874866239 -128.765481864 0.358000000 1390 1390.000000 0.084806224 302.594976635 -128.882415289 -128.765174585 0.358000000 1400 1400.000000 0.070631777 252.019484723 -128.868583495 -128.766196172 0.359000000 1410 1410.000000 0.075384586 268.977865228 -128.873216232 -128.766872538 0.359000000 1420 1420.000000 0.074992082 267.577382061 -128.871837970 -128.766756900 0.359000000 1430 1430.000000 0.083285055 297.167332361 -128.878223484 -128.765951921 0.360000000 1440 1440.000000 0.089627117 319.796286717 -128.882578680 -128.765191749 0.362000000 1450 1450.000000 0.075628542 269.848317860 -128.867313481 -128.765182178 0.360000000 1460 1460.000000 0.091323337 325.848526023 -128.882404514 -128.765889190 0.361000000 1470 1470.000000 0.079271361 282.846170083 -128.869337649 -128.766193620 0.360000000 1480 1480.000000 0.088671293 316.385832868 -128.878678981 -128.767350678 0.360000000 1490 1490.000000 0.079933126 285.207398251 -128.869783646 -128.768336496 0.361000000 1500 1500.000000 0.090143299 321.638063605 -128.879133278 -128.768640704 0.362000000 1510 1510.000000 0.082830894 295.546850979 -128.869992209 -128.767898872 0.362000000 1520 1520.000000 0.077945048 278.113785928 -128.862826801 -128.766730118 0.362000000 1530 1530.000000 0.069033922 246.318219252 -128.852830034 -128.766621276 0.362000000 1540 1540.000000 0.066816601 238.406653250 -128.850036678 -128.767185325 0.365000000 1550 1550.000000 0.072210301 257.651778136 -128.855180811 -128.768076138 0.362000000 1560 1560.000000 0.066948739 238.878130794 -128.849287305 -128.768630461 0.363000000 1570 1570.000000 0.087931261 313.745344858 -128.867137841 -128.766751913 0.362000000 1580 1580.000000 0.084448206 301.317544197 -128.859999500 -128.764375183 0.362000000 1590 1590.000000 0.096017496 342.597639872 -128.869393107 -128.763202052 0.362000000 1600 1600.000000 0.089362202 318.851049420 -128.861450399 -128.762560259 0.397000000 1610 1610.000000 0.100273746 357.784258003 -128.872330832 -128.762907991 0.397000000 1620 1620.000000 0.093878870 334.966860513 -128.866443398 -128.763457398 0.397000000 1630 1630.000000 0.092732791 330.877563111 -128.864807684 -128.762741046 0.362000000 1640 1640.000000 0.093908577 335.072855304 -128.866218368 -128.762600985 0.361000000 1650 1650.000000 0.101041133 360.522351942 -128.874235273 -128.762929258 0.361000000 1660 1660.000000 0.101849636 363.407150267 -128.875341065 -128.762426421 0.360000000 1670 1670.000000 0.086227541 307.666343814 -128.860758206 -128.762528822 0.359000000 1680 1680.000000 0.099506439 355.046449698 -128.875026801 -128.762586230 0.394000000 1690 1690.000000 0.079922449 285.169299913 -128.856952308 -128.762974858 0.393000000 1700 1700.000000 0.089100369 317.916811234 -128.867100711 -128.762902163 0.358000000 1710 1710.000000 0.081943697 292.381267517 -128.860506471 -128.762154810 0.359000000 1720 1720.000000 0.089374777 318.895919265 -128.869243955 -128.762090450 0.359000000 1730 1730.000000 0.092631042 330.514515988 -128.874230595 -128.762266647 0.358000000 1740 1740.000000 0.093438774 333.396564679 -128.876962055 -128.762522049 0.357000000 1750 1750.000000 0.077396295 276.155793106 -128.862302251 -128.762444243 0.359000000 1760 1760.000000 0.085475206 304.981956151 -128.871908418 -128.762553538 0.357000000 1770 1770.000000 0.073866455 263.561059035 -128.862105233 -128.763027856 0.357000000 1780 1780.000000 0.082791497 295.406280968 -128.873312170 -128.764090640 0.356000000 1790 1790.000000 0.073943341 263.835396881 -128.867168199 -128.765768707 0.391000000 1800 1800.000000 0.075837828 270.595067696 -128.870615710 -128.766507789 0.356000000 1810 1810.000000 0.072014899 256.954569173 -128.866636587 -128.765658384 0.391000000 1820 1820.000000 0.071686978 255.784522936 -128.865611830 -128.764432544 0.391000000 1830 1830.000000 0.073585456 262.558434281 -128.867514016 -128.764134857 0.356000000 1840 1840.000000 0.080361189 286.734757582 -128.873618221 -128.763320650 0.356000000 1850 1850.000000 0.078509414 280.127484931 -128.871413057 -128.762920601 0.356000000 1860 1860.000000 0.066502930 237.287451049 -128.859078296 -128.762639158 0.391000000 1870 1870.000000 0.072195815 257.600091816 -128.864966379 -128.763068654 0.391000000 1880 1880.000000 0.069290836 247.234908939 -128.862013989 -128.763432821 0.389000000 1890 1890.000000 0.084542171 301.652815981 -128.876403063 -128.763173661 0.355000000 1900 1900.000000 0.070132110 250.236635117 -128.860807122 -128.762708779 0.390000000 1910 1910.000000 0.086794525 309.689383369 -128.876213019 -128.762416706 0.354000000 1920 1920.000000 0.075497009 269.379000730 -128.863966614 -128.762638190 0.413000000 1930 1930.000000 0.073839257 263.464013863 -128.861640879 -128.763330493 0.388000000 1940 1940.000000 0.066524718 237.365189432 -128.854065669 -128.764660210 0.356000000 1950 1950.000000 0.080546835 287.397158086 -128.866574043 -128.765211960 0.353000000 1960 1960.000000 0.089952914 320.958752692 -128.874151251 -128.765774458 0.352000000 1970 1970.000000 0.094029453 335.504152870 -128.875112387 -128.765264891 0.353000000 1980 1980.000000 0.087976837 313.907961345 -128.865844998 -128.764495807 0.388000000 1990 1990.000000 0.084699856 302.215447742 -128.859574875 -128.764064071 0.388000000 2000 2000.000000 0.075942881 270.969902522 -128.847379622 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