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resultsDFT_freq.dat
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resultsDFT_freq.dat
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/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_4_990.xyz 2.15615815833 -873.679856992 -873.563395
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_0.xyz 2.15615368832 -873.679856997 -873.563394
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_3_552.xyz 2.31108015191 -873.679926460 -873.562977
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_595.xyz 2.14915843827 -873.679942612 -873.562899
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_113.xyz 2.1489449119 -873.679946071 -873.562897
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_101.xyz 2.14887176439 -873.679946095 -873.562896
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_102.xyz 2.14887187373 -873.679946095 -873.562895
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_115.xyz 2.155672979 -873.678931815 -873.562524
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_254.xyz 2.12850222476 -873.679363685 -873.562242
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_445.xyz 2.13323873087 -873.679560274 -873.562140
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_4_923.xyz 2.13874559691 -873.678687880 -873.562140
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_6_626.xyz 2.11271318411 -873.678997457 -873.561479
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_4_893.xyz 2.11925027993 -873.678577321 -873.561167
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_6_640.xyz 2.10052655583 -873.678485290 -873.560842
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_3_586.xyz 2.1114943706 -873.678997860 -873.560651
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_4_982.xyz 2.1238756978 -873.677843221 -873.560604
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_905.xyz 2.10690263602 -873.678840438 -873.560297
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_600.xyz 2.10104922106 -873.678592347 -873.560202
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_3_941.xyz 2.09928580583 -873.678315157 -873.560146
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_3_142.xyz 2.13139471513 -873.678016028 -873.560029
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_6_164.xyz 2.09788359385 -873.678017100 -873.559824
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_801.xyz 2.08575439116 -873.675284061 -873.558596
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_5_12.xyz 2.11031674599 -873.676541146 -873.558119
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_100.xyz 2.23135370096 -873.674502850 -873.557887
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_803.xyz 2.23042409358 -873.674490599 -873.557881
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_857.xyz 2.23118117906 -873.674502549 -873.557874
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_849.xyz 2.24312216486 -873.674315685 -873.557862
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_4_965.xyz 2.2311630704 -873.674495429 -873.557848
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_865.xyz 2.23391623806 -873.674425318 -873.557808
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_778.xyz 2.23663152498 -873.674310367 -873.557726
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_631.xyz 2.2248232149 -873.674403331 -873.557722
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_3_763.xyz 2.13711583376 -873.675783800 -873.557663
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_618.xyz 2.12161844967 -873.675212107 -873.557398
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_184.xyz 2.18752375358 -873.673503606 -873.557115
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_221.xyz 2.23832492167 -873.673503606 -873.557115
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_735.xyz 2.18746842067 -873.673498950 -873.556950
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_349.xyz 2.18589674421 -873.673987999 -873.556862
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_820.xyz 2.08974120296 -873.675661759 -873.556766
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_862.xyz 2.23964795968 -873.673237171 -873.556625
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_850.xyz 2.1977361024 -873.673034896 -873.556581
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_789.xyz 2.12146111823 -873.674863403 -873.556536
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_390.xyz 2.19071198118 -873.674007763 -873.556335
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_886.xyz 2.13980452085 -873.671800013 -873.555529
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_855.xyz 2.24104379447 -873.670819768 -873.554967
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_585.xyz 2.08367677395 -873.672048877 -873.554936
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_435.xyz 2.07265916861 -873.673610773 -873.554803
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_999.xyz 2.24338084362 -873.670337145 -873.554378
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_3_987.xyz 2.14512905484 -873.666974207 -873.554040
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_962.xyz 2.24832858829 -873.670347407 -873.553777
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_4_906.xyz 2.12601704515 -873.669866305 -873.553149
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_936.xyz 2.27357632241 -873.669206762 -873.553014
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_105.xyz 2.27269190206 -873.669211929 -873.552938
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_870.xyz 2.27235321462 -873.669211653 -873.552925
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_581.xyz 2.51103709779 -873.665668211 -873.552690
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_103.xyz 2.51103727183 -873.665668211 -873.552689
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_4_972.xyz 2.07062182033 -873.670077493 -873.552487
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_4_889.xyz 2.22682310807 -873.668385862 -873.552485
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_913.xyz 2.19282976045 -873.663972540 -873.551783
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_5_758.xyz 2.19380985247 -873.663978626 -873.551619
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_397.xyz 2.19378027272 -873.663978939 -873.551604
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_663.xyz 2.20035180578 -873.663686358 -873.551402
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_920.xyz 2.20438942718 -873.663735652 -873.551233
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_773.xyz 2.29441599603 -873.668026900 -873.551101
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_347.xyz 2.19704499052 -873.664403727 -873.550825
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_6_954.xyz 2.19331768834 -873.666834498 -873.550755
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_869.xyz 2.1812969636 -873.666451512 -873.550751
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_705.xyz 2.26467878818 -873.666932874 -873.550606
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_853.xyz 2.19027950732 -873.665235590 -873.550550
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_70.xyz 2.19027326704 -873.665235590 -873.550549
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_582.xyz 2.19028686807 -873.665235585 -873.550548
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_572.xyz 2.25259270057 -873.663947649 -873.550124
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_6_727.xyz 2.2525929721 -873.663947649 -873.550123
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_908.xyz 2.18984816142 -873.664471432 -873.549942
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_5_899.xyz 2.32232539985 -873.663421345 -873.549932
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_6_999.xyz 2.27275072789 -873.661909858 -873.549885
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_761.xyz 2.31710115782 -873.663303323 -873.549756
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_674.xyz 2.18911400718 -873.663803449 -873.549735
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_3_884.xyz 2.13897293489 -873.662479615 -873.549686
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_4_119.xyz 2.19613265433 -873.662479615 -873.549686
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_333.xyz 2.30987708149 -873.662953192 -873.549520
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_114.xyz 2.1145236172 -873.665288087 -873.549500
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_854.xyz 2.31577009495 -873.662937569 -873.549497
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_106.xyz 2.11374010277 -873.665293804 -873.549401
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_741.xyz 2.23832328566 -873.662905637 -873.549312
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_4_943.xyz 2.23812370052 -873.662030233 -873.549173
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_316.xyz 2.11233860873 -873.665137537 -873.549151
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_866.xyz 2.30625040229 -873.661987571 -873.549106
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_545.xyz 2.30630170623 -873.661987574 -873.549102
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_490.xyz 2.22154835659 -873.662274229 -873.549055
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_775.xyz 2.14518002836 -873.663151094 -873.549048
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_4_947.xyz 2.3515440172 -873.661881058 -873.548215
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_140.xyz 2.21749653702 -873.663375037 -873.548201
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_4_983.xyz 2.34938201476 -873.661828848 -873.548051
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_4_102.xyz 2.34235120822 -873.660287801 -873.547885
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_4_130.xyz 2.39837156662 -873.660287801 -873.547885
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_6_891.xyz 2.16327265683 -873.661893920 -873.547813
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_6_767.xyz 2.43663594338 -873.659559073 -873.547782
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_599.xyz 2.25967922101 -873.661994484 -873.547718
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_4_561.xyz 2.16345496049 -873.661875812 -873.547700
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_302.xyz 2.39836951775 -873.660780046 -873.547656
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_5_263.xyz 2.4361443906 -873.659510989 -873.547648
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_829.xyz 2.411372339 -873.661935787 -873.547505
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_5_842.xyz 2.4121109425 -873.660521199 -873.547215
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_5_161.xyz 2.18078586496 -873.659755048 -873.547143
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_1_454.xyz 2.18388031826 -873.659177969 -873.547097
/wrk/kubeckaj/SYS_1MSA_1A_2W/NEWDFT_freq/calc-LM/112_2_795.xyz 2.305466872 -873.661619769 -873.547065
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