3921 lines
136 KiB
Plaintext
3921 lines
136 KiB
Plaintext
<preamble>
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<Code_and_file_information>
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Git Branch: f-polarisation; tag, hash: v1.0.5-pre-127-g601f3c02
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Date generated : 2022/08/16 at 16:19
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</Code_and_file_information>
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<Conquest_pseudopotential_info>
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Hamann code version : v3.3.1
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Hamann input file name: O.in (appended at end of file)
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Core radii (bohr) : l=0 1.350 l=1 1.450 l=2 1.350
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2 valence shells : 2s 2p
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XC functional code : 3
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XC description : Perdew & Wang
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Includes partial core corrections
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</Conquest_pseudopotential_info>
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<Conquest_basis_info>
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O basis set with Perdew & Wang functional
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n = 2, l = 0, 2 zetas
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Radii: 4.86 2.58
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n = 2, l = 1, 2 zetas
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Radii: 4.86 2.58
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n = 3, l = 2, 1 zetas, perturbative polarisation shell
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Radii: 4.86
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</Conquest_basis_info>
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<pseudopotential_header>
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O xx nrl pcec
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</pseudopotential_header>
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</preamble>
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O # Element symbol
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O # Label
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8 # Atomic number
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6.0000000000 # Valence charge
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16.0000000000 # Mass
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0.0000000000 # Self energy
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2 5 # Lmax for basis, no of orbitals
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2 5 # Lmax for projectors, no of proj
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# PAOs:_______________
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0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population
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486 0.0100124896996132 4.8560575043124254
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0.00000000000 1.35268731383
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0.01001248970 1.35272456989
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0.02002497940 1.35283610732
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0.03003746910 1.35302123594
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0.04004995880 1.35327880709
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0.05006244850 1.35360721628
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0.06007493820 1.35400440694
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0.07008742790 1.35446787513
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0.08009991760 1.35499467540
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0.09011240730 1.35558142767
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0.10012489700 1.35622432526
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0.11013738670 1.35691914396
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0.12014987640 1.35766125222
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0.13016236609 1.35844562248
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0.14017485579 1.35926684355
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0.15018734549 1.36011913418
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0.16019983519 1.36099635772
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0.17021232489 1.36189203786
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0.18022481459 1.36279937552
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0.19023730429 1.36371126680
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0.20024979399 1.36462032204
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0.21026228369 1.36551888587
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0.22027477339 1.36639905833
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0.23028726309 1.36725271694
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0.24029975279 1.36807153973
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0.25031224249 1.36884702909
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0.26032473219 1.36957053656
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0.27033722189 1.37023328822
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0.28034971159 1.37082641092
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0.29036220129 1.37134095899
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0.30037469099 1.37176794153
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0.31038718069 1.37209835010
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0.32039967039 1.37232318671
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0.33041216009 1.37243349201
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0.34042464979 1.37242037367
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0.35043713949 1.37227503457
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0.36044962919 1.37198880103
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0.37046211889 1.37155315065
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0.38047460859 1.37095973982
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0.39048709828 1.37020043073
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0.40049958798 1.36926731768
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0.41051207768 1.36815275274
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0.42052456738 1.36684937038
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0.43053705708 1.36535011128
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0.44054954678 1.36364824487
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0.45056203648 1.36173739073
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0.46057452618 1.35961153870
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0.47058701588 1.35726506747
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0.48059950558 1.35469276179
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0.49061199528 1.35188982802
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0.50062448498 1.34885190807
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0.51063697468 1.34557509162
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0.52064946438 1.34205592664
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0.53066195408 1.33829142804
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0.54067444378 1.33427908461
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0.55068693348 1.33001686407
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0.56069942318 1.32550321631
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0.57071191288 1.32073707487
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0.58072440258 1.31571785657
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0.59073689228 1.31044545941
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0.60074938198 1.30492025878
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0.61076187168 1.29914310200
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0.62077436138 1.29311530121
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0.63078685108 1.28683862486
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0.64079934078 1.28031528766
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0.65081183047 1.27354793921
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0.66082432017 1.26653965138
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0.67083680987 1.25929390451
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0.68084929957 1.25181457258
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0.69086178927 1.24410590742
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0.70087427897 1.23617252206
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0.71088676867 1.22801937338
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0.72089925837 1.21965174414
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0.73091174807 1.21107522447
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0.74092423777 1.20229569296
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0.75093672747 1.19331929751
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0.76094921717 1.18415243590
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0.77096170687 1.17480173633
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0.78097419657 1.16527403787
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0.79098668627 1.15557637111
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0.80099917597 1.14571593881
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0.81101166567 1.13570009693
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0.82102415537 1.12553633585
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0.83103664507 1.11523226200
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0.84104913477 1.10479557983
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0.85106162447 1.09423407432
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0.86107411417 1.08355559393
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0.87108660387 1.07276803397
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0.88109909357 1.06187932070
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0.89111158327 1.05089739577
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0.90112407297 1.03983020137
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0.91113656266 1.02868566583
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0.92114905236 1.01747168986
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0.93116154206 1.00619613330
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0.94117403176 0.99486680236
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0.95118652146 0.98349143747
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0.96119901116 0.97207770158
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0.97121150086 0.96063316891
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0.98122399056 0.94916531425
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0.99123648026 0.93768150259
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1.00124896996 0.92618897929
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1.01126145966 0.91469486049
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1.02127394936 0.90320612403
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1.03128643906 0.89172960065
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1.04129892876 0.88027196553
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1.05131141846 0.86883973020
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1.06132390816 0.85743923466
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1.07133639786 0.84607663992
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1.08134888756 0.83475792075
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1.09136137726 0.82348885875
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1.10137386696 0.81227503573
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1.11138635666 0.80112182736
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1.12139884636 0.79003439719
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1.13141133606 0.77901769090
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1.14142382576 0.76807643099
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1.15143631546 0.75721511174
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1.16144880516 0.74643799461
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1.17146129485 0.73574910400
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1.18147378455 0.72515222346
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1.19148627425 0.71465089235
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1.20149876395 0.70424840292
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1.21151125365 0.69394779801
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1.22152374335 0.68375186911
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1.23153623305 0.67366315517
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1.24154872275 0.66368394179
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1.25156121245 0.65381626118
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1.26157370215 0.64406189262
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1.27158619185 0.63442236362
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1.28159868155 0.62489895169
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1.29161117125 0.61549268681
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1.30162366095 0.60620435451
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1.31163615065 0.59703449966
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1.32164864035 0.58798343086
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1.33166113005 0.57905122584
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1.34167361975 0.57023773648
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1.35168610945 0.56154259534
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1.36169859915 0.55296521960
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1.37171108885 0.54450488279
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1.38172357855 0.53616076553
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1.39173606825 0.52793201965
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1.40174855795 0.51981776450
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1.41176104765 0.51181707730
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1.42177353735 0.50392900502
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1.43178602704 0.49615256498
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1.44179851674 0.48848674805
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1.45181100644 0.48093052104
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1.46182349614 0.47348282916
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1.47183598584 0.46614259826
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1.48184847554 0.45890873696
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1.49186096524 0.45178013872
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1.50187345494 0.44475568365
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1.51188594464 0.43783424039
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1.52189843434 0.43101466768
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1.53191092404 0.42429581603
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1.54192341374 0.41767652913
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1.55193590344 0.41115564525
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1.56194839314 0.40473199855
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1.57196088284 0.39840442030
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1.58197337254 0.39217174001
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1.59198586224 0.38603278650
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1.60199835194 0.37998638890
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1.61201084164 0.37403137758
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1.62202333134 0.36816658503
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1.63203582104 0.36239084666
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1.64204831074 0.35670300156
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1.65206080044 0.35110189322
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1.66207329014 0.34558637017
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1.67208577984 0.34015528656
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1.68209826954 0.33480750281
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1.69211075923 0.32954188603
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1.70212324893 0.32435731058
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1.71213573863 0.31925265847
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1.72214822833 0.31422681979
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1.73216071803 0.30927869309
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1.74217320773 0.30440718570
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1.75218569743 0.29961121408
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1.76219818713 0.29488970410
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1.77221067683 0.29024159126
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1.78222316653 0.28566582100
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1.79223565623 0.28116134886
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1.80224814593 0.27672714066
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1.81226063563 0.27236217273
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1.82227312533 0.26806543200
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1.83228561503 0.26383591618
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1.84229810473 0.25967263384
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1.85231059443 0.25557460451
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1.86232308413 0.25154085880
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1.87233557383 0.24757043843
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1.88234806353 0.24366239629
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1.89236055323 0.23981579651
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1.90237304293 0.23602971447
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1.91238553263 0.23230323680
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1.92239802233 0.22863546144
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1.93241051203 0.22502549758
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1.94242300172 0.22147246572
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1.95243549142 0.21797549758
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1.96244798112 0.21453373611
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1.97246047082 0.21114633548
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1.98247296052 0.20781246097
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1.99248545022 0.20453128900
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2.00249793992 0.20130200702
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2.01251042962 0.19812381349
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2.02252291932 0.19499591779
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2.03253540902 0.19191754016
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2.04254789872 0.18888791163
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2.05256038842 0.18590627396
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2.06257287812 0.18297187950
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2.07258536782 0.18008399119
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2.08259785752 0.17724188241
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2.09261034722 0.17444483690
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2.10262283692 0.17169214869
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2.11263532662 0.16898312199
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2.12264781632 0.16631707110
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2.13266030602 0.16369332030
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2.14267279572 0.16111120375
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2.15268528542 0.15857006540
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2.16269777512 0.15606925888
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2.17271026482 0.15360814738
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2.18272275452 0.15118610358
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2.19273524422 0.14880250952
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2.20274773391 0.14645675647
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2.21276022361 0.14414824487
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2.22277271331 0.14187638420
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2.23278520301 0.13964059285
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2.24279769271 0.13744029804
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2.25281018241 0.13527493572
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2.26282267211 0.13314395042
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2.27283516181 0.13104679517
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2.28284765151 0.12898293138
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2.29286014121 0.12695182876
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2.30287263091 0.12495296514
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2.31288512061 0.12298582647
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2.32289761031 0.12104990661
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2.33291010001 0.11914470727
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2.34292258971 0.11726973791
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2.35293507941 0.11542451563
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2.36294756911 0.11360856504
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2.37296005881 0.11182141818
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2.38297254851 0.11006261440
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2.39298503821 0.10833170030
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2.40299752791 0.10662822954
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2.41301001761 0.10495176285
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2.42302250731 0.10330186783
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2.43303499701 0.10167811892
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2.44304748671 0.10008009724
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2.45305997641 0.09850739056
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2.46307246610 0.09695959316
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2.47308495580 0.09543630574
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2.48309744550 0.09393713531
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2.49310993520 0.09246169515
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2.50312242490 0.09100960466
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2.51313491460 0.08958048929
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2.52314740430 0.08817398044
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2.53315989400 0.08678971541
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2.54317238370 0.08542733724
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2.55318487340 0.08408649470
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2.56319736310 0.08276684214
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2.57320985280 0.08146803944
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2.58322234250 0.08018975191
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2.59323483220 0.07893165022
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2.60324732190 0.07769341031
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2.61325981160 0.07647471329
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2.62327230130 0.07527524540
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2.63328479100 0.07409469790
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2.64329728070 0.07293276699
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2.65330977040 0.07178915377
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2.66332226010 0.07066356411
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2.67333474980 0.06955570861
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2.68334723950 0.06846530253
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2.69335972920 0.06739206568
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2.70337221890 0.06633572240
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2.71338470860 0.06529600144
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2.72339719829 0.06427263592
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2.73340968799 0.06326536327
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2.74342217769 0.06227392510
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2.75343466739 0.06129806723
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2.76344715709 0.06033753953
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2.77345964679 0.05939209591
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2.78347213649 0.05846149425
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2.79348462619 0.05754549633
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2.80349711589 0.05664386774
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2.81350960559 0.05575637789
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2.82352209529 0.05488279985
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2.83353458499 0.05402291039
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2.84354707469 0.05317648985
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2.85355956439 0.05234332212
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2.86357205409 0.05152319457
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2.87358454379 0.05071589799
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2.88359703349 0.04992122656
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2.89360952319 0.04913897774
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2.90362201289 0.04836895227
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2.91363450259 0.04761095412
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2.92364699229 0.04686479039
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2.93365948199 0.04613027129
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2.94367197169 0.04540721010
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2.95368446139 0.04469542309
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2.96369695109 0.04399472950
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2.97370944079 0.04330495148
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2.98372193048 0.04262591403
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2.99373442018 0.04195744498
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3.00374690988 0.04129937493
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3.01375939958 0.04065153719
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3.02377188928 0.04001376776
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3.03378437898 0.03938590528
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3.04379686868 0.03876779099
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3.05380935838 0.03815926867
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3.06382184808 0.03756018462
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3.07383433778 0.03697038760
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3.08384682748 0.03638972880
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3.09385931718 0.03581806181
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3.10387180688 0.03525524256
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3.11388429658 0.03470112930
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3.12389678628 0.03415558255
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3.13390927598 0.03361846507
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3.14392176568 0.03308964181
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3.15393425538 0.03256897991
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3.16394674508 0.03205634861
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3.17395923478 0.03155161926
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3.18397172448 0.03105466527
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3.19398421418 0.03056536207
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3.20399670388 0.03008358709
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3.21400919358 0.02960921972
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3.22402168328 0.02914214127
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3.23403417298 0.02868223496
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3.24404666267 0.02822938588
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3.25405915237 0.02778348093
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3.26407164207 0.02734440883
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3.27408413177 0.02691206008
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3.28409662147 0.02648632693
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3.29410911117 0.02606710333
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3.30412160087 0.02565428494
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3.31413409057 0.02524776907
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3.32414658027 0.02484745466
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3.33415906997 0.02445324227
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3.34417155967 0.02406503404
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3.35418404937 0.02368273366
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3.36419653907 0.02330624635
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3.37420902877 0.02293547885
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3.38422151847 0.02257033935
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3.39423400817 0.02221073752
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3.40424649787 0.02185658446
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3.41425898757 0.02150779268
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3.42427147727 0.02116427606
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3.43428396697 0.02082594985
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3.44429645667 0.02049273065
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3.45430894637 0.02016453637
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3.46432143607 0.01984128622
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3.47433392577 0.01952290068
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3.48434641547 0.01920930149
|
|
3.49435890517 0.01890041162
|
|
3.50437139486 0.01859615525
|
|
3.51438388456 0.01829645776
|
|
3.52439637426 0.01800124570
|
|
3.53440886396 0.01771044679
|
|
3.54442135366 0.01742398985
|
|
3.55443384336 0.01714180486
|
|
3.56444633306 0.01686382286
|
|
3.57445882276 0.01658997599
|
|
3.58447131246 0.01632019746
|
|
3.59448380216 0.01605442150
|
|
3.60449629186 0.01579258340
|
|
3.61450878156 0.01553461943
|
|
3.62452127126 0.01528046687
|
|
3.63453376096 0.01503006399
|
|
3.64454625066 0.01478334999
|
|
3.65455874036 0.01454026504
|
|
3.66457123006 0.01430075023
|
|
3.67458371976 0.01406474758
|
|
3.68459620946 0.01383219999
|
|
3.69460869916 0.01360305125
|
|
3.70462118886 0.01337724603
|
|
3.71463367856 0.01315472985
|
|
3.72464616826 0.01293544907
|
|
3.73465865796 0.01271935089
|
|
3.74467114766 0.01250638329
|
|
3.75468363735 0.01229649509
|
|
3.76469612705 0.01208963589
|
|
3.77470861675 0.01188575604
|
|
3.78472110645 0.01168480668
|
|
3.79473359615 0.01148673968
|
|
3.80474608585 0.01129150765
|
|
3.81475857555 0.01109906395
|
|
3.82477106525 0.01090936261
|
|
3.83478355495 0.01072235838
|
|
3.84479604465 0.01053800671
|
|
3.85480853435 0.01035626372
|
|
3.86482102405 0.01017708618
|
|
3.87483351375 0.01000043154
|
|
3.88484600345 0.00982625788
|
|
3.89485849315 0.00965452391
|
|
3.90487098285 0.00948518898
|
|
3.91488347255 0.00931821304
|
|
3.92489596225 0.00915355663
|
|
3.93490845195 0.00899118091
|
|
3.94492094165 0.00883104761
|
|
3.95493343135 0.00867311902
|
|
3.96494592105 0.00851735800
|
|
3.97495841075 0.00836372799
|
|
3.98497090045 0.00821219293
|
|
3.99498339015 0.00806271732
|
|
4.00499587985 0.00791526619
|
|
4.01500836954 0.00776980507
|
|
4.02502085924 0.00762630001
|
|
4.03503334894 0.00748471757
|
|
4.04504583864 0.00734502477
|
|
4.05505832834 0.00720718915
|
|
4.06507081804 0.00707117869
|
|
4.07508330774 0.00693696187
|
|
4.08509579744 0.00680450761
|
|
4.09510828714 0.00667378527
|
|
4.10512077684 0.00654476469
|
|
4.11513326654 0.00641741610
|
|
4.12514575624 0.00629171020
|
|
4.13515824594 0.00616761808
|
|
4.14517073564 0.00604511126
|
|
4.15518322534 0.00592416168
|
|
4.16519571504 0.00580474164
|
|
4.17520820474 0.00568682387
|
|
4.18522069444 0.00557038146
|
|
4.19523318414 0.00545538791
|
|
4.20524567384 0.00534181706
|
|
4.21525816354 0.00522964314
|
|
4.22527065324 0.00511884073
|
|
4.23528314294 0.00500938476
|
|
4.24529563264 0.00490125051
|
|
4.25530812234 0.00479441361
|
|
4.26532061204 0.00468885001
|
|
4.27533310173 0.00458453602
|
|
4.28534559143 0.00448144823
|
|
4.29535808113 0.00437956358
|
|
4.30537057083 0.00427885931
|
|
4.31538306053 0.00417931297
|
|
4.32539555023 0.00408090241
|
|
4.33540803993 0.00398360579
|
|
4.34542052963 0.00388740152
|
|
4.35543301933 0.00379226835
|
|
4.36544550903 0.00369818527
|
|
4.37545799873 0.00360513156
|
|
4.38547048843 0.00351308676
|
|
4.39548297813 0.00342203070
|
|
4.40549546783 0.00333194344
|
|
4.41550795753 0.00324280532
|
|
4.42552044723 0.00315459691
|
|
4.43553293693 0.00306729904
|
|
4.44554542663 0.00298089277
|
|
4.45555791633 0.00289535942
|
|
4.46557040603 0.00281068051
|
|
4.47558289573 0.00272683782
|
|
4.48559538543 0.00264381334
|
|
4.49560787513 0.00256158926
|
|
4.50562036483 0.00248014802
|
|
4.51563285453 0.00239947225
|
|
4.52564534423 0.00231954479
|
|
4.53565783392 0.00224034869
|
|
4.54567032362 0.00216186719
|
|
4.55568281332 0.00208408373
|
|
4.56569530302 0.00200698195
|
|
4.57570779272 0.00193054565
|
|
4.58572028242 0.00185475885
|
|
4.59573277212 0.00177960571
|
|
4.60574526182 0.00170507061
|
|
4.61575775152 0.00163113808
|
|
4.62577024122 0.00155779280
|
|
4.63578273092 0.00148501965
|
|
4.64579522062 0.00141280365
|
|
4.65580771032 0.00134112999
|
|
4.66582020002 0.00126998401
|
|
4.67583268972 0.00119935120
|
|
4.68584517942 0.00112921721
|
|
4.69585766912 0.00105956782
|
|
4.70587015882 0.00099038896
|
|
4.71588264852 0.00092166669
|
|
4.72589513822 0.00085338723
|
|
4.73590762792 0.00078553690
|
|
4.74592011762 0.00071810218
|
|
4.75593260732 0.00065106965
|
|
4.76594509702 0.00058442603
|
|
4.77595758672 0.00051815816
|
|
4.78597007642 0.00045225299
|
|
4.79598256611 0.00038669760
|
|
4.80599505581 0.00032147903
|
|
4.81600754551 0.00025658464
|
|
4.82602003521 0.00019200191
|
|
4.83603252491 0.00012771841
|
|
4.84604501461 0.00006372184
|
|
4.85605750431 0.00000000000
|
|
0 2 2 0 0.000000 #orbital l, n, z, is_polarized, population
|
|
259 0.0100022326572360 2.5805760255668990
|
|
0.00000000000 1.59069748241
|
|
0.01000223266 1.59075439812
|
|
0.02000446531 1.59092481533
|
|
0.03000669797 1.59120774728
|
|
0.04000893063 1.59160155167
|
|
0.05001116329 1.59210393448
|
|
0.06001339594 1.59271195529
|
|
0.07001562860 1.59342203404
|
|
0.08001786126 1.59422995936
|
|
0.09002009392 1.59513089842
|
|
0.10002232657 1.59611940833
|
|
0.11002455923 1.59718944912
|
|
0.12002679189 1.59833439829
|
|
0.13002902454 1.59954706693
|
|
0.14003125720 1.60081971744
|
|
0.15003348986 1.60214408286
|
|
0.16003572252 1.60351138777
|
|
0.17003795517 1.60491237077
|
|
0.18004018783 1.60633730859
|
|
0.19004242049 1.60777604167
|
|
0.20004465314 1.60921800138
|
|
0.21004688580 1.61065223862
|
|
0.22004911846 1.61206745396
|
|
0.23005135112 1.61345202913
|
|
0.24005358377 1.61479405987
|
|
0.25005581643 1.61608139001
|
|
0.26005804909 1.61730164679
|
|
0.27006028175 1.61844227717
|
|
0.28006251440 1.61949058518
|
|
0.29006474706 1.62043377014
|
|
0.30006697972 1.62125896555
|
|
0.31006921237 1.62195327865
|
|
0.32007144503 1.62250383038
|
|
0.33007367769 1.62289779570
|
|
0.34007591035 1.62312244395
|
|
0.35007814300 1.62316517935
|
|
0.36008037566 1.62301358112
|
|
0.37008260832 1.62265544340
|
|
0.38008484097 1.62207881452
|
|
0.39008707363 1.62127203555
|
|
0.40008930629 1.62022377803
|
|
0.41009153895 1.61892308056
|
|
0.42009377160 1.61735938413
|
|
0.43009600426 1.61552256606
|
|
0.44009823692 1.61340297241
|
|
0.45010046958 1.61099144854
|
|
0.46010270223 1.60827936789
|
|
0.47010493489 1.60525865874
|
|
0.48010716755 1.60192182877
|
|
0.49010940020 1.59826198746
|
|
0.50011163286 1.59427286607
|
|
0.51011386552 1.58994883528
|
|
0.52011609818 1.58528492025
|
|
0.53011833083 1.58027681317
|
|
0.54012056349 1.57492088332
|
|
0.55012279615 1.56921418435
|
|
0.56012502881 1.56315445915
|
|
0.57012726146 1.55674014203
|
|
0.58012949412 1.54997035835
|
|
0.59013172678 1.54284492171
|
|
0.60013395943 1.53536432862
|
|
0.61013619209 1.52752975085
|
|
0.62013842475 1.51934302546
|
|
0.63014065741 1.51080664273
|
|
0.64014289006 1.50192373194
|
|
0.65014512272 1.49269804525
|
|
0.66014735538 1.48313393979
|
|
0.67014958803 1.47323635808
|
|
0.68015182069 1.46301080690
|
|
0.69015405335 1.45246333484
|
|
0.70015628601 1.44160050863
|
|
0.71015851866 1.43042938840
|
|
0.72016075132 1.41895750203
|
|
0.73016298398 1.40719281885
|
|
0.74016521664 1.39514372262
|
|
0.75016744929 1.38281898417
|
|
0.76016968195 1.37022773375
|
|
0.77017191461 1.35737943313
|
|
0.78017414726 1.34428384780
|
|
0.79017637992 1.33095101922
|
|
0.80017861258 1.31739123723
|
|
0.81018084524 1.30361501285
|
|
0.82018307789 1.28963305151
|
|
0.83018531055 1.27545622666
|
|
0.84018754321 1.26109555411
|
|
0.85018977587 1.24656216688
|
|
0.86019200852 1.23186729075
|
|
0.87019424118 1.21702222064
|
|
0.88019647384 1.20203829760
|
|
0.89019870649 1.18692688667
|
|
0.90020093915 1.17169935555
|
|
0.91020317181 1.15636705395
|
|
0.92020540447 1.14094129389
|
|
0.93020763712 1.12543333067
|
|
0.94020986978 1.10985434461
|
|
0.95021210244 1.09421542361
|
|
0.96021433509 1.07852754634
|
|
0.97021656775 1.06280156622
|
|
0.98021880041 1.04704819590
|
|
0.99022103307 1.03127799256
|
|
1.00022326572 1.01550134367
|
|
1.01022549838 0.99972845336
|
|
1.02022773104 0.98396932932
|
|
1.03022996370 0.96823377018
|
|
1.04023219635 0.95253135344
|
|
1.05023442901 0.93687142379
|
|
1.06023666167 0.92126308188
|
|
1.07023889432 0.90571517355
|
|
1.08024112698 0.89023627951
|
|
1.09024335964 0.87483470532
|
|
1.10024559230 0.85951847193
|
|
1.11024782495 0.84429530657
|
|
1.12025005761 0.82917263411
|
|
1.13025229027 0.81415756885
|
|
1.14025452292 0.79925690683
|
|
1.15025675558 0.78447711862
|
|
1.16025898824 0.76982434264
|
|
1.17026122090 0.75530437909
|
|
1.18026345355 0.74092268440
|
|
1.19026568621 0.72668436641
|
|
1.20026791887 0.71259418014
|
|
1.21027015153 0.69865652436
|
|
1.22027238418 0.68487543881
|
|
1.23027461684 0.67125460227
|
|
1.24027684950 0.65779733147
|
|
1.25027908215 0.64450658075
|
|
1.26028131481 0.63138494273
|
|
1.27028354747 0.61843464979
|
|
1.28028578013 0.60565757650
|
|
1.29028801278 0.59305524301
|
|
1.30029024544 0.58062881934
|
|
1.31029247810 0.56837913065
|
|
1.32029471076 0.55630666342
|
|
1.33029694341 0.54441157299
|
|
1.34029917607 0.53269369018
|
|
1.35030140873 0.52115253338
|
|
1.36030364138 0.50978730626
|
|
1.37030587404 0.49859699121
|
|
1.38030810670 0.48758043004
|
|
1.39031033936 0.47673641130
|
|
1.40031257201 0.46606368438
|
|
1.41031480467 0.45556093495
|
|
1.42031703733 0.44522680565
|
|
1.43031926998 0.43505989587
|
|
1.44032150264 0.42505876663
|
|
1.45032373530 0.41522194408
|
|
1.46032596796 0.40554792295
|
|
1.47032820061 0.39603516984
|
|
1.48033043327 0.38668212630
|
|
1.49033266593 0.37748721171
|
|
1.50033489859 0.36844882605
|
|
1.51033713124 0.35956535244
|
|
1.52033936390 0.35083515957
|
|
1.53034159656 0.34225660394
|
|
1.54034382921 0.33382803202
|
|
1.55034606187 0.32554778225
|
|
1.56034829453 0.31741418689
|
|
1.57035052719 0.30942557378
|
|
1.58035275984 0.30158026802
|
|
1.59035499250 0.29387659347
|
|
1.60035722516 0.28631287419
|
|
1.61035945782 0.27888743586
|
|
1.62036169047 0.27159860692
|
|
1.63036392313 0.26444471985
|
|
1.64036615579 0.25742411220
|
|
1.65036838844 0.25053512764
|
|
1.66037062110 0.24377611690
|
|
1.67037285376 0.23714543864
|
|
1.68037508642 0.23064146027
|
|
1.69037731907 0.22426255872
|
|
1.70037955173 0.21800712112
|
|
1.71038178439 0.21187354546
|
|
1.72038401704 0.20586024116
|
|
1.73038624970 0.19996562966
|
|
1.74038848236 0.19418814488
|
|
1.75039071502 0.18852623371
|
|
1.76039294767 0.18297835637
|
|
1.77039518033 0.17754298690
|
|
1.78039741299 0.17221861336
|
|
1.79039964565 0.16700373829
|
|
1.80040187830 0.16189687885
|
|
1.81040411096 0.15689656718
|
|
1.82040634362 0.15200135056
|
|
1.83040857627 0.14720979161
|
|
1.84041080893 0.14252046847
|
|
1.85041304159 0.13793197495
|
|
1.86041527425 0.13344292063
|
|
1.87041750690 0.12905193100
|
|
1.88041973956 0.12475764749
|
|
1.89042197222 0.12055872758
|
|
1.90042420487 0.11645384483
|
|
1.91042643753 0.11244168892
|
|
1.92042867019 0.10852096563
|
|
1.93043090285 0.10469039690
|
|
1.94043313550 0.10094872077
|
|
1.95043536816 0.09729469137
|
|
1.96043760082 0.09372707892
|
|
1.97043983348 0.09024466962
|
|
1.98044206613 0.08684626564
|
|
1.99044429879 0.08353068504
|
|
2.00044653145 0.08029676169
|
|
2.01044876410 0.07714334522
|
|
2.02045099676 0.07406930087
|
|
2.03045322942 0.07107350946
|
|
2.04045546208 0.06815486725
|
|
2.05045769473 0.06531228582
|
|
2.06045992739 0.06254469200
|
|
2.07046216005 0.05985102771
|
|
2.08046439271 0.05723024984
|
|
2.09046662536 0.05468133017
|
|
2.10046885802 0.05220325516
|
|
2.11047109068 0.04979502588
|
|
2.12047332333 0.04745565785
|
|
2.13047555599 0.04518418088
|
|
2.14047778865 0.04297963898
|
|
2.15048002131 0.04084109013
|
|
2.16048225396 0.03876760623
|
|
2.17048448662 0.03675827286
|
|
2.18048671928 0.03481218920
|
|
2.19048895193 0.03292846784
|
|
2.20049118459 0.03110623464
|
|
2.21049341725 0.02934462856
|
|
2.22049564991 0.02764280152
|
|
2.23049788256 0.02599991826
|
|
2.24050011522 0.02441515615
|
|
2.25050234788 0.02288770506
|
|
2.26050458054 0.02141676719
|
|
2.27050681319 0.02000155691
|
|
2.28050904585 0.01864130064
|
|
2.29051127851 0.01733523664
|
|
2.30051351116 0.01608261492
|
|
2.31051574382 0.01488269701
|
|
2.32051797648 0.01373475586
|
|
2.33052020914 0.01263807570
|
|
2.34052244179 0.01159195181
|
|
2.35052467445 0.01059569047
|
|
2.36052690711 0.00964860872
|
|
2.37052913976 0.00875003427
|
|
2.38053137242 0.00789930533
|
|
2.39053360508 0.00709577045
|
|
2.40053583774 0.00633878841
|
|
2.41053807039 0.00562772801
|
|
2.42054030305 0.00496196802
|
|
2.43054253571 0.00434089696
|
|
2.44054476837 0.00376391296
|
|
2.45054700102 0.00323042369
|
|
2.46054923368 0.00273984614
|
|
2.47055146634 0.00229160654
|
|
2.48055369899 0.00188514018
|
|
2.49055593165 0.00151989132
|
|
2.50055816431 0.00119531301
|
|
2.51056039697 0.00091086701
|
|
2.52056262962 0.00066602361
|
|
2.53056486228 0.00046026152
|
|
2.54056709494 0.00029306778
|
|
2.55056932760 0.00016393755
|
|
2.56057156025 0.00007237350
|
|
2.57057379291 0.00001788765
|
|
2.58057602557 0.00000000000
|
|
1 2 1 0 4.000000 #orbital l, n, z, is_polarized, population
|
|
486 0.0100124896996132 4.8560575043124254
|
|
0.00000000000 4.62807867773
|
|
0.01001248970 4.62711214645
|
|
0.02002497940 4.62421387969
|
|
0.03003746910 4.61938787344
|
|
0.04004995880 4.61264077715
|
|
0.05006244850 4.60398187994
|
|
0.06007493820 4.59342309087
|
|
0.07008742790 4.58097891355
|
|
0.08009991760 4.56666641522
|
|
0.09011240730 4.55050519027
|
|
0.10012489700 4.53251731850
|
|
0.11013738670 4.51272731794
|
|
0.12014987640 4.49116209253
|
|
0.13016236609 4.46785087475
|
|
0.14017485579 4.44282516325
|
|
0.15018734549 4.41611865563
|
|
0.16019983519 4.38776717669
|
|
0.17021232489 4.35780860204
|
|
0.18022481459 4.32628277750
|
|
0.19023730429 4.29323143434
|
|
0.20024979399 4.25869810061
|
|
0.21026228369 4.22272800879
|
|
0.22027477339 4.18536799995
|
|
0.23028726309 4.14666642473
|
|
0.24029975279 4.10667304129
|
|
0.25031224249 4.06543891061
|
|
0.26032473219 4.02301628934
|
|
0.27033722189 3.97945852050
|
|
0.28034971159 3.93481992233
|
|
0.29036220129 3.88915567562
|
|
0.30037469099 3.84252170974
|
|
0.31038718069 3.79497458785
|
|
0.32039967039 3.74657139137
|
|
0.33041216009 3.69736960434
|
|
0.34042464979 3.64742699767
|
|
0.35043713949 3.59680151391
|
|
0.36044962919 3.54555115266
|
|
0.37046211889 3.49373385703
|
|
0.38047460859 3.44140740151
|
|
0.39048709828 3.38862928152
|
|
0.40049958798 3.33545660492
|
|
0.41051207768 3.28194598598
|
|
0.42052456738 3.22815344178
|
|
0.43053705708 3.17413429176
|
|
0.44054954678 3.11994306025
|
|
0.45056203648 3.06563338265
|
|
0.46057452618 3.01125791524
|
|
0.47058701588 2.95686824894
|
|
0.48059950558 2.90251482738
|
|
0.49061199528 2.84824686920
|
|
0.50062448498 2.79411229506
|
|
0.51063697468 2.74015765936
|
|
0.52064946438 2.68642808682
|
|
0.53066195408 2.63296721412
|
|
0.54067444378 2.57981713669
|
|
0.55068693348 2.52701836064
|
|
0.56069942318 2.47460976002
|
|
0.57071191288 2.42262853935
|
|
0.58072440258 2.37111020152
|
|
0.59073689228 2.32008852095
|
|
0.60074938198 2.26959552206
|
|
0.61076187168 2.21966146301
|
|
0.62077436138 2.17031482457
|
|
0.63078685108 2.12158230405
|
|
0.64079934078 2.07348881425
|
|
0.65081183047 2.02605748723
|
|
0.66082432017 1.97930968272
|
|
0.67083680987 1.93326500112
|
|
0.68084929957 1.88794130083
|
|
0.69086178927 1.84335471974
|
|
0.70087427897 1.79951970065
|
|
0.71088676867 1.75644902048
|
|
0.72089925837 1.71415382294
|
|
0.73091174807 1.67264365457
|
|
0.74092423777 1.63192650370
|
|
0.75093672747 1.59200884236
|
|
0.76094921717 1.55289567064
|
|
0.77096170687 1.51459056339
|
|
0.78097419657 1.47709571903
|
|
0.79098668627 1.44041201008
|
|
0.80099917597 1.40453903533
|
|
0.81101166567 1.36947517333
|
|
0.82102415537 1.33521763694
|
|
0.83103664507 1.30176252875
|
|
0.84104913477 1.26910489712
|
|
0.85106162447 1.23723879269
|
|
0.86107411417 1.20615732501
|
|
0.87108660387 1.17585271927
|
|
0.88109909357 1.14631637280
|
|
0.89111158327 1.11753891120
|
|
0.90112407297 1.08951024402
|
|
0.91113656266 1.06221961969
|
|
0.92114905236 1.03565567963
|
|
0.93116154206 1.00980651151
|
|
0.94117403176 0.98465970126
|
|
0.95118652146 0.96020238408
|
|
0.96119901116 0.93642129404
|
|
0.97121150086 0.91330281236
|
|
0.98122399056 0.89083301425
|
|
0.99123648026 0.86899771424
|
|
1.00124896996 0.84778250997
|
|
1.01126145966 0.82717282429
|
|
1.02127394936 0.80715394581
|
|
1.03128643906 0.78771106772
|
|
1.04129892876 0.76882932495
|
|
1.05131141846 0.75049382958
|
|
1.06132390816 0.73268970459
|
|
1.07133639786 0.71540211583
|
|
1.08134888756 0.69861630237
|
|
1.09136137726 0.68231760504
|
|
1.10137386696 0.66649149337
|
|
1.11138635666 0.65112359083
|
|
1.12139884636 0.63619969843
|
|
1.13141133606 0.62170581667
|
|
1.14142382576 0.60762816595
|
|
1.15143631546 0.59395320534
|
|
1.16144880516 0.58066764983
|
|
1.17146129485 0.56775848615
|
|
1.18147378455 0.55521298697
|
|
1.19148627425 0.54301872378
|
|
1.20149876395 0.53116357825
|
|
1.21151125365 0.51963575235
|
|
1.22152374335 0.50842377695
|
|
1.23153623305 0.49751651924
|
|
1.24154872275 0.48690318886
|
|
1.25156121245 0.47657334269
|
|
1.26157370215 0.46651688853
|
|
1.27158619185 0.45672408759
|
|
1.28159868155 0.44718555581
|
|
1.29161117125 0.43789226406
|
|
1.30162366095 0.42883553737
|
|
1.31163615065 0.42000705302
|
|
1.32164864035 0.41139883770
|
|
1.33166113005 0.40300326370
|
|
1.34167361975 0.39481304422
|
|
1.35168610945 0.38682122772
|
|
1.36169859915 0.37902119158
|
|
1.37171108885 0.37140663482
|
|
1.38172357855 0.36397157022
|
|
1.39173606825 0.35671031558
|
|
1.40174855795 0.34961748451
|
|
1.41176104765 0.34268797649
|
|
1.42177353735 0.33591696637
|
|
1.43178602704 0.32929989328
|
|
1.44179851674 0.32283244951
|
|
1.45181100644 0.31651056917
|
|
1.46182349614 0.31033041806
|
|
1.47183598584 0.30428833689
|
|
1.48184847554 0.29838080427
|
|
1.49186096524 0.29260439876
|
|
1.50187345494 0.28695578712
|
|
1.51188594464 0.28143173942
|
|
1.52189843434 0.27602911505
|
|
1.53191092404 0.27074486351
|
|
1.54192341374 0.26557602051
|
|
1.55193590344 0.26051970553
|
|
1.56194839314 0.25557311913
|
|
1.57196088284 0.25073354048
|
|
1.58197337254 0.24599832488
|
|
1.59198586224 0.24136490138
|
|
1.60199835194 0.23683077057
|
|
1.61201084164 0.23239350229
|
|
1.62202333134 0.22805073355
|
|
1.63203582104 0.22380016644
|
|
1.64204831074 0.21963956618
|
|
1.65206080044 0.21556675913
|
|
1.66207329014 0.21157963099
|
|
1.67208577984 0.20767612498
|
|
1.68209826954 0.20385424008
|
|
1.69211075923 0.20011202938
|
|
1.70212324893 0.19644759844
|
|
1.71213573863 0.19285910371
|
|
1.72214822833 0.18934475101
|
|
1.73216071803 0.18590279407
|
|
1.74217320773 0.18253153309
|
|
1.75218569743 0.17922931338
|
|
1.76219818713 0.17599452402
|
|
1.77221067683 0.17282559654
|
|
1.78222316653 0.16972100374
|
|
1.79223565623 0.16667925842
|
|
1.80224814593 0.16369891223
|
|
1.81226063563 0.16077855454
|
|
1.82227312533 0.15791681137
|
|
1.83228561503 0.15511234427
|
|
1.84229810473 0.15236384936
|
|
1.85231059443 0.14967005627
|
|
1.86232308413 0.14702972724
|
|
1.87233557383 0.14444165613
|
|
1.88234806353 0.14190466758
|
|
1.89236055323 0.13941761607
|
|
1.90237304293 0.13697938511
|
|
1.91238553263 0.13458888641
|
|
1.92239802233 0.13224505908
|
|
1.93241051203 0.12994686889
|
|
1.94242300172 0.12769330746
|
|
1.95243549142 0.12548339160
|
|
1.96244798112 0.12331616257
|
|
1.97246047082 0.12119068542
|
|
1.98247296052 0.11910604829
|
|
1.99248545022 0.11706136185
|
|
2.00249793992 0.11505575861
|
|
2.01251042962 0.11308839233
|
|
2.02252291932 0.11115843747
|
|
2.03253540902 0.10926508859
|
|
2.04254789872 0.10740755982
|
|
2.05256038842 0.10558508433
|
|
2.06257287812 0.10379691380
|
|
2.07258536782 0.10204231793
|
|
2.08259785752 0.10032058396
|
|
2.09261034722 0.09863101619
|
|
2.10262283692 0.09697293552
|
|
2.11263532662 0.09534567900
|
|
2.12264781632 0.09374859945
|
|
2.13266030602 0.09218106496
|
|
2.14267279572 0.09064245856
|
|
2.15268528542 0.08913217777
|
|
2.16269777512 0.08764963426
|
|
2.17271026482 0.08619425346
|
|
2.18272275452 0.08476547419
|
|
2.19273524422 0.08336274833
|
|
2.20274773391 0.08198554046
|
|
2.21276022361 0.08063332757
|
|
2.22277271331 0.07930559868
|
|
2.23278520301 0.07800185457
|
|
2.24279769271 0.07672160748
|
|
2.25281018241 0.07546438079
|
|
2.26282267211 0.07422970875
|
|
2.27283516181 0.07301713620
|
|
2.28284765151 0.07182621831
|
|
2.29286014121 0.07065652031
|
|
2.30287263091 0.06950761722
|
|
2.31288512061 0.06837909362
|
|
2.32289761031 0.06727054343
|
|
2.33291010001 0.06618156963
|
|
2.34292258971 0.06511178406
|
|
2.35293507941 0.06406080720
|
|
2.36294756911 0.06302826794
|
|
2.37296005881 0.06201380339
|
|
2.38297254851 0.06101705868
|
|
2.39298503821 0.06003768672
|
|
2.40299752791 0.05907534805
|
|
2.41301001761 0.05812971066
|
|
2.42302250731 0.05720044976
|
|
2.43303499701 0.05628724766
|
|
2.44304748671 0.05538979353
|
|
2.45305997641 0.05450778331
|
|
2.46307246610 0.05364091950
|
|
2.47308495580 0.05278891100
|
|
2.48309744550 0.05195147297
|
|
2.49310993520 0.05112832667
|
|
2.50312242490 0.05031919934
|
|
2.51313491460 0.04952382402
|
|
2.52314740430 0.04874193942
|
|
2.53315989400 0.04797328982
|
|
2.54317238370 0.04721762489
|
|
2.55318487340 0.04647469959
|
|
2.56319736310 0.04574427403
|
|
2.57320985280 0.04502611338
|
|
2.58322234250 0.04431998772
|
|
2.59323483220 0.04362567192
|
|
2.60324732190 0.04294294557
|
|
2.61325981160 0.04227159281
|
|
2.62327230130 0.04161140229
|
|
2.63328479100 0.04096216701
|
|
2.64329728070 0.04032368425
|
|
2.65330977040 0.03969575547
|
|
2.66332226010 0.03907818619
|
|
2.67333474980 0.03847078595
|
|
2.68334723950 0.03787336814
|
|
2.69335972920 0.03728574998
|
|
2.70337221890 0.03670775240
|
|
2.71338470860 0.03613919997
|
|
2.72339719829 0.03557992081
|
|
2.73340968799 0.03502974651
|
|
2.74342217769 0.03448851205
|
|
2.75343466739 0.03395605573
|
|
2.76344715709 0.03343221910
|
|
2.77345964679 0.03291684686
|
|
2.78347213649 0.03240978682
|
|
2.79348462619 0.03191088984
|
|
2.80349711589 0.03142000971
|
|
2.81350960559 0.03093700314
|
|
2.82352209529 0.03046172967
|
|
2.83353458499 0.02999405161
|
|
2.84354707469 0.02953383398
|
|
2.85355956439 0.02908094444
|
|
2.86357205409 0.02863525327
|
|
2.87358454379 0.02819663326
|
|
2.88359703349 0.02776495970
|
|
2.89360952319 0.02734011029
|
|
2.90362201289 0.02692196512
|
|
2.91363450259 0.02651040661
|
|
2.92364699229 0.02610531942
|
|
2.93365948199 0.02570659048
|
|
2.94367197169 0.02531410887
|
|
2.95368446139 0.02492776579
|
|
2.96369695109 0.02454745455
|
|
2.97370944079 0.02417307050
|
|
2.98372193048 0.02380451096
|
|
2.99373442018 0.02344167524
|
|
3.00374690988 0.02308446453
|
|
3.01375939958 0.02273278192
|
|
3.02377188928 0.02238653232
|
|
3.03378437898 0.02204562245
|
|
3.04379686868 0.02170996076
|
|
3.05380935838 0.02137945745
|
|
3.06382184808 0.02105402438
|
|
3.07383433778 0.02073357508
|
|
3.08384682748 0.02041802469
|
|
3.09385931718 0.02010728992
|
|
3.10387180688 0.01980128905
|
|
3.11388429658 0.01949994186
|
|
3.12389678628 0.01920316963
|
|
3.13390927598 0.01891089509
|
|
3.14392176568 0.01862304239
|
|
3.15393425538 0.01833953707
|
|
3.16394674508 0.01806030607
|
|
3.17395923478 0.01778527764
|
|
3.18397172448 0.01751438136
|
|
3.19398421418 0.01724754808
|
|
3.20399670388 0.01698470992
|
|
3.21400919358 0.01672580025
|
|
3.22402168328 0.01647075362
|
|
3.23403417298 0.01621950579
|
|
3.24404666267 0.01597199367
|
|
3.25405915237 0.01572815532
|
|
3.26407164207 0.01548792989
|
|
3.27408413177 0.01525125766
|
|
3.28409662147 0.01501807996
|
|
3.29410911117 0.01478833918
|
|
3.30412160087 0.01456197872
|
|
3.31413409057 0.01433894301
|
|
3.32414658027 0.01411917747
|
|
3.33415906997 0.01390262849
|
|
3.34417155967 0.01368924339
|
|
3.35418404937 0.01347897044
|
|
3.36419653907 0.01327175884
|
|
3.37420902877 0.01306755865
|
|
3.38422151847 0.01286632084
|
|
3.39423400817 0.01266799722
|
|
3.40424649787 0.01247254046
|
|
3.41425898757 0.01227990405
|
|
3.42427147727 0.01209004231
|
|
3.43428396697 0.01190291032
|
|
3.44429645667 0.01171846398
|
|
3.45430894637 0.01153665994
|
|
3.46432143607 0.01135745560
|
|
3.47433392577 0.01118080911
|
|
3.48434641547 0.01100667932
|
|
3.49435890517 0.01083502582
|
|
3.50437139486 0.01066580886
|
|
3.51438388456 0.01049898941
|
|
3.52439637426 0.01033452909
|
|
3.53440886396 0.01017239018
|
|
3.54442135366 0.01001253560
|
|
3.55443384336 0.00985492892
|
|
3.56444633306 0.00969953430
|
|
3.57445882276 0.00954631654
|
|
3.58447131246 0.00939524103
|
|
3.59448380216 0.00924627373
|
|
3.60449629186 0.00909938120
|
|
3.61450878156 0.00895453055
|
|
3.62452127126 0.00881168943
|
|
3.63453376096 0.00867082608
|
|
3.64454625066 0.00853190922
|
|
3.65455874036 0.00839490812
|
|
3.66457123006 0.00825979258
|
|
3.67458371976 0.00812653288
|
|
3.68459620946 0.00799509980
|
|
3.69460869916 0.00786546460
|
|
3.70462118886 0.00773759905
|
|
3.71463367856 0.00761147535
|
|
3.72464616826 0.00748706618
|
|
3.73465865796 0.00736434467
|
|
3.74467114766 0.00724328439
|
|
3.75468363735 0.00712385935
|
|
3.76469612705 0.00700604398
|
|
3.77470861675 0.00688981313
|
|
3.78472110645 0.00677514208
|
|
3.79473359615 0.00666200649
|
|
3.80474608585 0.00655038242
|
|
3.81475857555 0.00644024635
|
|
3.82477106525 0.00633157511
|
|
3.83478355495 0.00622434593
|
|
3.84479604465 0.00611853638
|
|
3.85480853435 0.00601412441
|
|
3.86482102405 0.00591108835
|
|
3.87483351375 0.00580940684
|
|
3.88484600345 0.00570905888
|
|
3.89485849315 0.00561002382
|
|
3.90487098285 0.00551228133
|
|
3.91488347255 0.00541581139
|
|
3.92489596225 0.00532059434
|
|
3.93490845195 0.00522661080
|
|
3.94492094165 0.00513384171
|
|
3.95493343135 0.00504226831
|
|
3.96494592105 0.00495187215
|
|
3.97495841075 0.00486263506
|
|
3.98497090045 0.00477453917
|
|
3.99498339015 0.00468756688
|
|
4.00499587985 0.00460170087
|
|
4.01500836954 0.00451692410
|
|
4.02502085924 0.00443321979
|
|
4.03503334894 0.00435057143
|
|
4.04504583864 0.00426896276
|
|
4.05505832834 0.00418837780
|
|
4.06507081804 0.00410880078
|
|
4.07508330774 0.00403021620
|
|
4.08509579744 0.00395260881
|
|
4.09510828714 0.00387596358
|
|
4.10512077684 0.00380026571
|
|
4.11513326654 0.00372550064
|
|
4.12514575624 0.00365165404
|
|
4.13515824594 0.00357871179
|
|
4.14517073564 0.00350665999
|
|
4.15518322534 0.00343548495
|
|
4.16519571504 0.00336517321
|
|
4.17520820474 0.00329571148
|
|
4.18522069444 0.00322708672
|
|
4.19523318414 0.00315928604
|
|
4.20524567384 0.00309229679
|
|
4.21525816354 0.00302610648
|
|
4.22527065324 0.00296070283
|
|
4.23528314294 0.00289607373
|
|
4.24529563264 0.00283220728
|
|
4.25530812234 0.00276909173
|
|
4.26532061204 0.00270671552
|
|
4.27533310173 0.00264506726
|
|
4.28534559143 0.00258413574
|
|
4.29535808113 0.00252390992
|
|
4.30537057083 0.00246437890
|
|
4.31538306053 0.00240553198
|
|
4.32539555023 0.00234735859
|
|
4.33540803993 0.00228984833
|
|
4.34542052963 0.00223299095
|
|
4.35543301933 0.00217677637
|
|
4.36544550903 0.00212119462
|
|
4.37545799873 0.00206623591
|
|
4.38547048843 0.00201189059
|
|
4.39548297813 0.00195814915
|
|
4.40549546783 0.00190500221
|
|
4.41550795753 0.00185244054
|
|
4.42552044723 0.00180045504
|
|
4.43553293693 0.00174903674
|
|
4.44554542663 0.00169817680
|
|
4.45555791633 0.00164786652
|
|
4.46557040603 0.00159809732
|
|
4.47558289573 0.00154886073
|
|
4.48559538543 0.00150014842
|
|
4.49560787513 0.00145195219
|
|
4.50562036483 0.00140426392
|
|
4.51563285453 0.00135707565
|
|
4.52564534423 0.00131037951
|
|
4.53565783392 0.00126416774
|
|
4.54567032362 0.00121843270
|
|
4.55568281332 0.00117316686
|
|
4.56569530302 0.00112836279
|
|
4.57570779272 0.00108401317
|
|
4.58572028242 0.00104011078
|
|
4.59573277212 0.00099664851
|
|
4.60574526182 0.00095361935
|
|
4.61575775152 0.00091101637
|
|
4.62577024122 0.00086883275
|
|
4.63578273092 0.00082706178
|
|
4.64579522062 0.00078569682
|
|
4.65580771032 0.00074473134
|
|
4.66582020002 0.00070415888
|
|
4.67583268972 0.00066397309
|
|
4.68584517942 0.00062416770
|
|
4.69585766912 0.00058473653
|
|
4.70587015882 0.00054567348
|
|
4.71588264852 0.00050697253
|
|
4.72589513822 0.00046862775
|
|
4.73590762792 0.00043063329
|
|
4.74592011762 0.00039298338
|
|
4.75593260732 0.00035567232
|
|
4.76594509702 0.00031869451
|
|
4.77595758672 0.00028204439
|
|
4.78597007642 0.00024571652
|
|
4.79598256611 0.00020970548
|
|
4.80599505581 0.00017400592
|
|
4.81600754551 0.00013861261
|
|
4.82602003521 0.00010352040
|
|
4.83603252491 0.00006872422
|
|
4.84604501461 0.00003421906
|
|
4.85605750431 0.00000000000
|
|
1 2 2 0 0.000000 #orbital l, n, z, is_polarized, population
|
|
259 0.0100022326572360 2.5805760255668990
|
|
0.00000000000 5.91966117599
|
|
0.01000223266 5.91839212538
|
|
0.02000446531 5.91458671487
|
|
0.03000669797 5.90825018782
|
|
0.04000893063 5.89939126943
|
|
0.05001116329 5.88802214860
|
|
0.06001339594 5.87415845215
|
|
0.07001562860 5.85781921153
|
|
0.08001786126 5.83902682237
|
|
0.09002009392 5.81780699669
|
|
0.10002232657 5.79418870824
|
|
0.11002455923 5.76820413069
|
|
0.12002679189 5.73988856921
|
|
0.13002902454 5.70928038519
|
|
0.14003125720 5.67642091469
|
|
0.15003348986 5.64135438035
|
|
0.16003572252 5.60412779741
|
|
0.17003795517 5.56479087370
|
|
0.18004018783 5.52339590405
|
|
0.19004242049 5.47999765928
|
|
0.20004465314 5.43465327007
|
|
0.21004688580 5.38742210598
|
|
0.22004911846 5.33836564992
|
|
0.23005135112 5.28754736842
|
|
0.24005358377 5.23503257798
|
|
0.25005581643 5.18088830787
|
|
0.26005804909 5.12518315976
|
|
0.27006028175 5.06798716452
|
|
0.28006251440 5.00937163658
|
|
0.29006474706 4.94940902626
|
|
0.30006697972 4.88817277048
|
|
0.31006921237 4.82573714226
|
|
0.32007144503 4.76217709934
|
|
0.33007367769 4.69756813255
|
|
0.34007591035 4.63198611415
|
|
0.35007814300 4.56550714671
|
|
0.36008037566 4.49820741284
|
|
0.37008260832 4.43016302638
|
|
0.38008484097 4.36144988529
|
|
0.39008707363 4.29214352677
|
|
0.40008930629 4.22231898502
|
|
0.41009153895 4.15205065200
|
|
0.42009377160 4.08141214161
|
|
0.43009600426 4.01047615774
|
|
0.44009823692 3.93931436644
|
|
0.45010046958 3.86799727262
|
|
0.46010270223 3.79659410166
|
|
0.47010493489 3.72517268613
|
|
0.48010716755 3.65379935808
|
|
0.49010940020 3.58253884699
|
|
0.50011163286 3.51145418374
|
|
0.51011386552 3.44060661076
|
|
0.52011609818 3.37005549867
|
|
0.53011833083 3.29985826936
|
|
0.54012056349 3.23007032588
|
|
0.55012279615 3.16074498911
|
|
0.56012502881 3.09193344133
|
|
0.57012726146 3.02368467672
|
|
0.58012949412 2.95604545884
|
|
0.59013172678 2.88906028511
|
|
0.60013395943 2.82277135819
|
|
0.61013619209 2.75721856416
|
|
0.62013842475 2.69243945762
|
|
0.63014065741 2.62846925328
|
|
0.64014289006 2.56534082421
|
|
0.65014512272 2.50308470632
|
|
0.66014735538 2.44172910906
|
|
0.67014958803 2.38129993203
|
|
0.68015182069 2.32182078734
|
|
0.69015405335 2.26331302741
|
|
0.70015628601 2.20579577796
|
|
0.71015851866 2.14928597591
|
|
0.72016075132 2.09379841199
|
|
0.73016298398 2.03934577753
|
|
0.74016521664 1.98593871542
|
|
0.75016744929 1.93358587464
|
|
0.76016968195 1.88229396824
|
|
0.77017191461 1.83206783433
|
|
0.78017414726 1.78291049982
|
|
0.79017637992 1.73482324656
|
|
0.80017861258 1.68780567950
|
|
0.81018084524 1.64185579673
|
|
0.82018307789 1.59697006081
|
|
0.83018531055 1.55314347142
|
|
0.84018754321 1.51036963872
|
|
0.85018977587 1.46864085736
|
|
0.86019200852 1.42794818076
|
|
0.87019424118 1.38828149543
|
|
0.88019647384 1.34962959507
|
|
0.89019870649 1.31198025424
|
|
0.90020093915 1.27532030134
|
|
0.91020317181 1.23963569076
|
|
0.92020540447 1.20491157393
|
|
0.93020763712 1.17113236916
|
|
0.94020986978 1.13828183008
|
|
0.95021210244 1.10634311256
|
|
0.96021433509 1.07529883994
|
|
0.97021656775 1.04513116647
|
|
0.98021880041 1.01582183894
|
|
0.99022103307 0.98735225625
|
|
1.00022326572 0.95970352702
|
|
1.01022549838 0.93285652501
|
|
1.02022773104 0.90679194252
|
|
1.03022996370 0.88149034145
|
|
1.04023219635 0.85693220227
|
|
1.05023442901 0.83309797069
|
|
1.06023666167 0.80996810207
|
|
1.07023889432 0.78752310367
|
|
1.08024112698 0.76574357457
|
|
1.09024335964 0.74461024338
|
|
1.10024559230 0.72410400382
|
|
1.11024782495 0.70420594798
|
|
1.12025005761 0.68489739754
|
|
1.13025229027 0.66615993279
|
|
1.14025452292 0.64797541955
|
|
1.15025675558 0.63032603410
|
|
1.16025898824 0.61319428602
|
|
1.17026122090 0.59656303905
|
|
1.18026345355 0.58041553006
|
|
1.19026568621 0.56473538604
|
|
1.20026791887 0.54950663937
|
|
1.21027015153 0.53471374109
|
|
1.22027238418 0.52034157258
|
|
1.23027461684 0.50637545542
|
|
1.24027684950 0.49280115956
|
|
1.25027908215 0.47960490993
|
|
1.26028131481 0.46677339141
|
|
1.27028354747 0.45429375223
|
|
1.28028578013 0.44215360596
|
|
1.29028801278 0.43034103196
|
|
1.30029024544 0.41884457449
|
|
1.31029247810 0.40765324043
|
|
1.32029471076 0.39675649572
|
|
1.33029694341 0.38614426052
|
|
1.34029917607 0.37580690320
|
|
1.35030140873 0.36573523317
|
|
1.36030364138 0.35592049258
|
|
1.37030587404 0.34635434705
|
|
1.38030810670 0.33702887535
|
|
1.39031033936 0.32793655821
|
|
1.40031257201 0.31907026623
|
|
1.41031480467 0.31042324702
|
|
1.42031703733 0.30198911155
|
|
1.43031926998 0.29376181962
|
|
1.44032150264 0.28573566594
|
|
1.45032373530 0.27790526283
|
|
1.46032596796 0.27026553266
|
|
1.47032820061 0.26281163993
|
|
1.48033043327 0.25553893358
|
|
1.49033266593 0.24844290317
|
|
1.50033489859 0.24151915071
|
|
1.51033713124 0.23476341431
|
|
1.52033936390 0.22817155045
|
|
1.53034159656 0.22173953435
|
|
1.54034382921 0.21546345491
|
|
1.55034606187 0.20933951148
|
|
1.56034829453 0.20336401036
|
|
1.57035052719 0.19753336149
|
|
1.58035275984 0.19184407522
|
|
1.59035499250 0.18629275921
|
|
1.60035722516 0.18087611539
|
|
1.61035945782 0.17559093708
|
|
1.62036169047 0.17043410615
|
|
1.63036392313 0.16540259034
|
|
1.64036615579 0.16049344063
|
|
1.65036838844 0.15570378866
|
|
1.66037062110 0.15103084432
|
|
1.67037285376 0.14647189337
|
|
1.68037508642 0.14202429514
|
|
1.69037731907 0.13768548032
|
|
1.70037955173 0.13345294880
|
|
1.71038178439 0.12932426759
|
|
1.72038401704 0.12529706888
|
|
1.73038624970 0.12136904799
|
|
1.74038848236 0.11753796159
|
|
1.75039071502 0.11380162583
|
|
1.76039294767 0.11015791460
|
|
1.77039518033 0.10660475783
|
|
1.78039741299 0.10314013985
|
|
1.79039964565 0.09976209776
|
|
1.80040187830 0.09646871994
|
|
1.81040411096 0.09325814454
|
|
1.82040634362 0.09012855801
|
|
1.83040857627 0.08707819373
|
|
1.84041080893 0.08410533065
|
|
1.85041304159 0.08120829196
|
|
1.86041527425 0.07838544387
|
|
1.87041750690 0.07563519432
|
|
1.88041973956 0.07295599180
|
|
1.89042197222 0.07034632425
|
|
1.90042420487 0.06780471786
|
|
1.91042643753 0.06532973607
|
|
1.92042867019 0.06291997846
|
|
1.93043090285 0.06057407975
|
|
1.94043313550 0.05829070882
|
|
1.95043536816 0.05606856775
|
|
1.96043760082 0.05390639093
|
|
1.97043983348 0.05180294408
|
|
1.98044206613 0.04975702347
|
|
1.99044429879 0.04776745501
|
|
2.00044653145 0.04583309349
|
|
2.01044876410 0.04395282173
|
|
2.02045099676 0.04212554985
|
|
2.03045322942 0.04035021453
|
|
2.04045546208 0.03862577824
|
|
2.05045769473 0.03695122858
|
|
2.06045992739 0.03532557761
|
|
2.07046216005 0.03374786114
|
|
2.08046439271 0.03221713814
|
|
2.09046662536 0.03073249008
|
|
2.10046885802 0.02929302036
|
|
2.11047109068 0.02789785370
|
|
2.12047332333 0.02654613558
|
|
2.13047555599 0.02523703171
|
|
2.14047778865 0.02396972746
|
|
2.15048002131 0.02274342735
|
|
2.16048225396 0.02155735456
|
|
2.17048448662 0.02041075045
|
|
2.18048671928 0.01930287404
|
|
2.19048895193 0.01823300160
|
|
2.20049118459 0.01720042616
|
|
2.21049341725 0.01620445709
|
|
2.22049564991 0.01524441971
|
|
2.23049788256 0.01431965482
|
|
2.24050011522 0.01342951834
|
|
2.25050234788 0.01257338091
|
|
2.26050458054 0.01175062752
|
|
2.27050681319 0.01096065714
|
|
2.28050904585 0.01020288235
|
|
2.29051127851 0.00947672904
|
|
2.30051351116 0.00878163601
|
|
2.31051574382 0.00811705470
|
|
2.32051797648 0.00748244884
|
|
2.33052020914 0.00687729413
|
|
2.34052244179 0.00630107800
|
|
2.35052467445 0.00575329926
|
|
2.36052690711 0.00523346781
|
|
2.37052913976 0.00474110444
|
|
2.38053137242 0.00427574046
|
|
2.39053360508 0.00383691754
|
|
2.40053583774 0.00342418736
|
|
2.41053807039 0.00303711143
|
|
2.42054030305 0.00267526085
|
|
2.43054253571 0.00233821601
|
|
2.44054476837 0.00202556646
|
|
2.45054700102 0.00173691059
|
|
2.46054923368 0.00147185550
|
|
2.47055146634 0.00123001673
|
|
2.48055369899 0.00101101809
|
|
2.49055593165 0.00081449145
|
|
2.50055816431 0.00064007654
|
|
2.51056039697 0.00048742078
|
|
2.52056262962 0.00035617908
|
|
2.53056486228 0.00024601366
|
|
2.54056709494 0.00015659393
|
|
2.55056932760 0.00008759620
|
|
2.56057156025 0.00003870286
|
|
2.57057379291 0.00000960490
|
|
2.58057602557 0.00000000000
|
|
2 3 1 1 0.000000 #orbital l, n, z, is_polarized, population
|
|
486 0.0100124896996132 4.8560575043124254
|
|
0.00000000000 5.49497687339
|
|
0.01001248970 5.12985521995
|
|
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|
|
3.85480853435 0.00375169930
|
|
3.86482102405 0.00368308122
|
|
3.87483351375 0.00361543666
|
|
3.88484600345 0.00354875062
|
|
3.89485849315 0.00348300835
|
|
3.90487098285 0.00341819532
|
|
3.91488347255 0.00335429727
|
|
3.92489596225 0.00329130015
|
|
3.93490845195 0.00322919015
|
|
3.94492094165 0.00316795370
|
|
3.95493343135 0.00310757742
|
|
3.96494592105 0.00304804818
|
|
3.97495841075 0.00298935305
|
|
3.98497090045 0.00293147931
|
|
3.99498339015 0.00287441445
|
|
4.00499587985 0.00281814616
|
|
4.01500836954 0.00276266234
|
|
4.02502085924 0.00270795108
|
|
4.03503334894 0.00265400065
|
|
4.04504583864 0.00260079954
|
|
4.05505832834 0.00254833639
|
|
4.06507081804 0.00249660004
|
|
4.07508330774 0.00244557953
|
|
4.08509579744 0.00239526404
|
|
4.09510828714 0.00234564295
|
|
4.10512077684 0.00229670579
|
|
4.11513326654 0.00224844229
|
|
4.12514575624 0.00220084230
|
|
4.13515824594 0.00215389587
|
|
4.14517073564 0.00210759319
|
|
4.15518322534 0.00206192462
|
|
4.16519571504 0.00201688065
|
|
4.17520820474 0.00197245195
|
|
4.18522069444 0.00192862932
|
|
4.19523318414 0.00188540371
|
|
4.20524567384 0.00184276621
|
|
4.21525816354 0.00180070806
|
|
4.22527065324 0.00175922063
|
|
4.23528314294 0.00171829544
|
|
4.24529563264 0.00167792413
|
|
4.25530812234 0.00163809847
|
|
4.26532061204 0.00159881036
|
|
4.27533310173 0.00156005185
|
|
4.28534559143 0.00152181509
|
|
4.29535808113 0.00148409236
|
|
4.30537057083 0.00144687605
|
|
4.31538306053 0.00141015871
|
|
4.32539555023 0.00137393295
|
|
4.33540803993 0.00133819153
|
|
4.34542052963 0.00130292733
|
|
4.35543301933 0.00126813331
|
|
4.36544550903 0.00123380256
|
|
4.37545799873 0.00119992828
|
|
4.38547048843 0.00116650377
|
|
4.39548297813 0.00113352242
|
|
4.40549546783 0.00110097775
|
|
4.41550795753 0.00106886337
|
|
4.42552044723 0.00103717297
|
|
4.43553293693 0.00100590036
|
|
4.44554542663 0.00097503945
|
|
4.45555791633 0.00094458421
|
|
4.46557040603 0.00091452874
|
|
4.47558289573 0.00088486722
|
|
4.48559538543 0.00085559390
|
|
4.49560787513 0.00082670315
|
|
4.50562036483 0.00079818940
|
|
4.51563285453 0.00077004718
|
|
4.52564534423 0.00074227109
|
|
4.53565783392 0.00071485584
|
|
4.54567032362 0.00068779619
|
|
4.55568281332 0.00066108700
|
|
4.56569530302 0.00063472320
|
|
4.57570779272 0.00060869980
|
|
4.58572028242 0.00058301187
|
|
4.59573277212 0.00055765459
|
|
4.60574526182 0.00053262319
|
|
4.61575775152 0.00050791297
|
|
4.62577024122 0.00048351930
|
|
4.63578273092 0.00045943764
|
|
4.64579522062 0.00043566350
|
|
4.65580771032 0.00041219247
|
|
4.66582020002 0.00038902019
|
|
4.67583268972 0.00036614238
|
|
4.68584517942 0.00034355483
|
|
4.69585766912 0.00032125337
|
|
4.70587015882 0.00029923392
|
|
4.71588264852 0.00027749245
|
|
4.72589513822 0.00025602498
|
|
4.73590762792 0.00023482760
|
|
4.74592011762 0.00021389646
|
|
4.75593260732 0.00019322777
|
|
4.76594509702 0.00017281779
|
|
4.77595758672 0.00015266284
|
|
4.78597007642 0.00013275930
|
|
4.79598256611 0.00011310359
|
|
4.80599505581 0.00009369215
|
|
4.81600754551 0.00007452154
|
|
4.82602003521 0.00005558837
|
|
4.83603252491 0.00003688931
|
|
4.84604501461 0.00001842105
|
|
4.85605750431 0.00000000000
|
|
# KBs:_______________
|
|
0 1 12.0520562271999996 #kb l, n (seq), energy in Ry
|
|
138 0.0100098813191848 1.3713537407283178
|
|
0.00000000000 9.68451196615
|
|
0.01000988132 9.67827173519
|
|
0.02001976264 9.65957979213
|
|
0.03002964396 9.62852252711
|
|
0.04003952528 9.58524296362
|
|
0.05004940660 9.52993946817
|
|
0.06005928792 9.46286391059
|
|
0.07006916923 9.38431933026
|
|
0.08007905055 9.29465716340
|
|
0.09008893187 9.19427402450
|
|
0.10009881319 9.08360812044
|
|
0.11010869451 8.96313530924
|
|
0.12011857583 8.83336487574
|
|
0.13012845715 8.69483505933
|
|
0.14013833847 8.54810840119
|
|
0.15014821979 8.39376693335
|
|
0.16015810111 8.23240734527
|
|
0.17016798243 8.06463606063
|
|
0.18017786375 7.89106441920
|
|
0.19018774506 7.71230389206
|
|
0.20019762638 7.52896151764
|
|
0.21020750770 7.34163546881
|
|
0.22021738902 7.15091090357
|
|
0.23022727034 6.95735612075
|
|
0.24023715166 6.76151900908
|
|
0.25024703298 6.56392391815
|
|
0.26025691430 6.36506887830
|
|
0.27026679562 6.16542329487
|
|
0.28027667694 5.96542603973
|
|
0.29028655826 5.76548403502
|
|
0.30029643958 5.56597127331
|
|
0.31030632089 5.36722832524
|
|
0.32031620221 5.16956225926
|
|
0.33032608353 4.97324706268
|
|
0.34033596485 4.77852442844
|
|
0.35034584617 4.58560498484
|
|
0.36035572749 4.39466987246
|
|
0.37036560881 4.20587265408
|
|
0.38037549013 4.01934154081
|
|
0.39038537145 3.83518186322
|
|
0.40039525277 3.65347874534
|
|
0.41040513409 3.47429994764
|
|
0.42041501541 3.29769883857
|
|
0.43042489672 3.12371739644
|
|
0.44043477804 2.95238925688
|
|
0.45044465936 2.78374270468
|
|
0.46045454068 2.61780359015
|
|
0.47046442200 2.45459810264
|
|
0.48047430332 2.29415538707
|
|
0.49048418464 2.13650991726
|
|
0.50049406596 1.98170364512
|
|
0.51050394728 1.82978783620
|
|
0.52051382860 1.68082461131
|
|
0.53052370992 1.53488813803
|
|
0.54053359124 1.39206547410
|
|
0.55054347256 1.25245704082
|
|
0.56055335387 1.11617672611
|
|
0.57056323519 0.98335161375
|
|
0.58057311651 0.85412134780
|
|
0.59058299783 0.72863713981
|
|
0.60059287915 0.60706043992
|
|
0.61060276047 0.48956129192
|
|
0.62061264179 0.37631639936
|
|
0.63062252311 0.26750693669
|
|
0.64063240443 0.16331613803
|
|
0.65064228575 0.06392670589
|
|
0.66065216707 -0.03048192049
|
|
0.67066204839 -0.11973639160
|
|
0.68067192970 -0.20367232346
|
|
0.69068181102 -0.28213717627
|
|
0.70069169234 -0.35499308900
|
|
0.71070157366 -0.42211962316
|
|
0.72071145498 -0.48341637177
|
|
0.73072133630 -0.53880538954
|
|
0.74073121762 -0.58823340380
|
|
0.75074109894 -0.63167376895
|
|
0.76075098026 -0.66912813131
|
|
0.77076086158 -0.70062777360
|
|
0.78077074290 -0.72623461503
|
|
0.79078062422 -0.74604184706
|
|
0.80079050553 -0.76017419077
|
|
0.81080038685 -0.76878776546
|
|
0.82081026817 -0.77206956678
|
|
0.83082014949 -0.77023655504
|
|
0.84083003081 -0.76353436360
|
|
0.85083991213 -0.75223563883
|
|
0.86084979345 -0.73663803180
|
|
0.87085967477 -0.71706186550
|
|
0.88086955609 -0.69384750519
|
|
0.89087943741 -0.66735246568
|
|
0.90088931873 -0.63794829244
|
|
0.91089920005 -0.60601725476
|
|
0.92090908137 -0.57194889532
|
|
0.93091896268 -0.53613647944
|
|
0.94092884400 -0.49897339088
|
|
0.95093872532 -0.46084952010
|
|
0.96094860664 -0.42214769130
|
|
0.97095848796 -0.38324017599
|
|
0.98096836928 -0.34448533539
|
|
0.99097825060 -0.30622443594
|
|
1.00098813192 -0.26877867726
|
|
1.01099801324 -0.23244647058
|
|
1.02100789456 -0.19750099941
|
|
1.03101777588 -0.16418809237
|
|
1.04102765720 -0.13272443301
|
|
1.05103753851 -0.10329612535
|
|
1.06104741983 -0.07605763065
|
|
1.07105730115 -0.05113108422
|
|
1.08106718247 -0.02860599548
|
|
1.09107706379 -0.00853932964
|
|
1.10108694511 0.00904403493
|
|
1.11109682643 0.02415048792
|
|
1.12110670775 0.03681652402
|
|
1.13111658907 0.04710725796
|
|
1.14112647039 0.05511464209
|
|
1.15113635171 0.06095542092
|
|
1.16114623303 0.06476885691
|
|
1.17115611434 0.06671426341
|
|
1.18116599566 0.06696837246
|
|
1.19117587698 0.06572261695
|
|
1.20118575830 0.06318036026
|
|
1.21119563962 0.05955395893
|
|
1.22120552094 0.05505938041
|
|
1.23121540226 0.04991128478
|
|
1.24122528358 0.04431839141
|
|
1.25123516490 0.03848124317
|
|
1.26124504622 0.03258925726
|
|
1.27125492754 0.02681825620
|
|
1.28126480886 0.02132817583
|
|
1.29127469017 0.01626109189
|
|
1.30128457149 0.01173952937
|
|
1.31129445281 0.00786509349
|
|
1.32130433413 0.00471744337
|
|
1.33131421545 0.00234681229
|
|
1.34132409677 0.00081563622
|
|
1.35133397809 0.00011890474
|
|
1.36134385941 0.00000030769
|
|
1.37135374073 0.00000000000
|
|
0 2 1.6323340879999999 #kb l, n (seq), energy in Ry
|
|
138 0.0100098813191848 1.3713537407283178
|
|
0.00000000000 -3.82747172450
|
|
0.01000988132 -3.81949869604
|
|
0.02001976264 -3.79563876176
|
|
0.03002964396 -3.75606995914
|
|
0.04003952528 -3.70108664557
|
|
0.05004940660 -3.63109638847
|
|
0.06005928792 -3.54661552306
|
|
0.07006916923 -3.44826350593
|
|
0.08007905055 -3.33675619309
|
|
0.09008893187 -3.21289808310
|
|
0.10009881319 -3.07757364267
|
|
0.11010869451 -2.93173783709
|
|
0.12011857583 -2.77640595104
|
|
0.13012845715 -2.61264287090
|
|
0.14013833847 -2.44155192523
|
|
0.15014821979 -2.26426344936
|
|
0.16015810111 -2.08192320508
|
|
0.17016798243 -1.89568080305
|
|
0.18017786375 -1.70667826721
|
|
0.19018774506 -1.51603888978
|
|
0.20019762638 -1.32485650256
|
|
0.21020750770 -1.13418530085
|
|
0.22021738902 -0.94503033826
|
|
0.23022727034 -0.75833880387
|
|
0.24023715166 -0.57499218389
|
|
0.25024703298 -0.39579938942
|
|
0.26025691430 -0.22149093614
|
|
0.27026679562 -0.05271422053
|
|
0.28027667694 0.10997005005
|
|
0.29028655826 0.26609025306
|
|
0.30029643958 0.41526505641
|
|
0.31030632089 0.55720343875
|
|
0.32031620221 0.69170354394
|
|
0.33032608353 0.81865040607
|
|
0.34033596485 0.93801259278
|
|
0.35034584617 1.04983783656
|
|
0.36035572749 1.15424772630
|
|
0.37036560881 1.25143155352
|
|
0.38037549013 1.34163941312
|
|
0.39038537145 1.42517466747
|
|
0.40039525277 1.50238589403
|
|
0.41040513409 1.57365843761
|
|
0.42041501541 1.63940570000
|
|
0.43042489672 1.70006029103
|
|
0.44043477804 1.75606517914
|
|
0.45044465936 1.80786496564
|
|
0.46045454068 1.85589741229
|
|
0.47046442200 1.90058534327
|
|
0.48047430332 1.94232903514
|
|
0.49048418464 1.98149920335
|
|
0.50049406596 2.01843068197
|
|
0.51050394728 2.05341688259
|
|
0.52051382860 2.08670510065
|
|
0.53052370992 2.11849274508
|
|
0.54053359124 2.14892451881
|
|
0.55054347256 2.17809059142
|
|
0.56055335387 2.20602578690
|
|
0.57056323519 2.23270976675
|
|
0.58057311651 2.25806823723
|
|
0.59058299783 2.28197508957
|
|
0.60059287915 2.30425550135
|
|
0.61060276047 2.32468988033
|
|
0.62061264179 2.34301862877
|
|
0.63062252311 2.35894762283
|
|
0.64063240443 2.37215431609
|
|
0.65064228575 2.38229438798
|
|
0.66065216707 2.38900880167
|
|
0.67066204839 2.39193117873
|
|
0.68067192970 2.39069537081
|
|
0.69068181102 2.38494308873
|
|
0.70069169234 2.37433150426
|
|
0.71070157366 2.35854066808
|
|
0.72071145498 2.33728065064
|
|
0.73072133630 2.31029828800
|
|
0.74073121762 2.27738342345
|
|
0.75074109894 2.23837454547
|
|
0.76075098026 2.19316374806
|
|
0.77076086158 2.14170091339
|
|
0.78077074290 2.08399706319
|
|
0.79078062422 2.02012682597
|
|
0.80079050553 1.95022997144
|
|
0.81080038685 1.87451198734
|
|
0.82081026817 1.79324369268
|
|
0.83082014949 1.70675988090
|
|
0.84083003081 1.61545700838
|
|
0.85083991213 1.51978996817
|
|
0.86084979345 1.42026797956
|
|
0.87085967477 1.31744965664
|
|
0.88086955609 1.21193732839
|
|
0.89087943741 1.10437067550
|
|
0.90088931873 0.99541979029
|
|
0.91089920005 0.88577774214
|
|
0.92090908137 0.77615276068
|
|
0.93091896268 0.66726014442
|
|
0.94092884400 0.55981400712
|
|
0.95093872532 0.45451897821
|
|
0.96094860664 0.35206197168
|
|
0.97095848796 0.25310413830
|
|
0.98096836928 0.15827311266
|
|
0.99097825060 0.06815565865
|
|
1.00098813192 -0.01670918224
|
|
1.01099801324 -0.09583635039
|
|
1.02100789456 -0.16880035183
|
|
1.03101777588 -0.23524009209
|
|
1.04102765720 -0.29486289896
|
|
1.05103753851 -0.34744768543
|
|
1.06104741983 -0.39284721257
|
|
1.07105730115 -0.43098943193
|
|
1.08106718247 -0.46187789659
|
|
1.09107706379 -0.48559124415
|
|
1.10108694511 -0.50228176693
|
|
1.11109682643 -0.51217310224
|
|
1.12110670775 -0.51555708558
|
|
1.13111658907 -0.51278982146
|
|
1.14112647039 -0.50428703207
|
|
1.15113635171 -0.49051876831
|
|
1.16114623303 -0.47200356812
|
|
1.17115611434 -0.44930215110
|
|
1.18116599566 -0.42301071415
|
|
1.19117587698 -0.39375403967
|
|
1.20118575830 -0.36217849038
|
|
1.21119563962 -0.32894453697
|
|
1.22120552094 -0.29471182577
|
|
1.23121540226 -0.26012596643
|
|
1.24122528358 -0.22580633654
|
|
1.25123516490 -0.19234123834
|
|
1.26124504622 -0.16028070668
|
|
1.27125492754 -0.13013068833
|
|
1.28126480886 -0.10234761896
|
|
1.29127469017 -0.07733380757
|
|
1.30128457149 -0.05543352227
|
|
1.31129445281 -0.03692987631
|
|
1.32130433413 -0.02204256692
|
|
1.33131421545 -0.01089491324
|
|
1.34132409677 -0.00370830835
|
|
1.35133397809 -0.00043238344
|
|
1.36134385941 0.00010989814
|
|
1.37135374073 0.00000000000
|
|
1 1 -9.5979178344000005 #kb l, n (seq), energy in Ry
|
|
148 0.0100210963042408 1.4731011567233914
|
|
0.00000000000 23.35215355482
|
|
0.01002109630 23.33998018664
|
|
0.02004219261 23.30350141089
|
|
0.03006328891 23.24284152886
|
|
0.04008438522 23.15820668122
|
|
0.05010548152 23.04988355626
|
|
0.06012657783 22.91823749807
|
|
0.07014767413 22.76371008717
|
|
0.08016877043 22.58681626618
|
|
0.09018986674 22.38814097761
|
|
0.10021096304 22.16833538254
|
|
0.11023205935 21.92811273415
|
|
0.12025315565 21.66824377713
|
|
0.13027425196 21.38955198597
|
|
0.14029534826 21.09290842920
|
|
0.15031644456 20.77922645163
|
|
0.16033754087 20.44945620201
|
|
0.17035863717 20.10457899508
|
|
0.18037973348 19.74560166205
|
|
0.19040082978 19.37355080892
|
|
0.20042192608 18.98946717050
|
|
0.21044302239 18.59440000273
|
|
0.22046411869 18.18940159523
|
|
0.23048521500 17.77552196681
|
|
0.24050631130 17.35380377895
|
|
0.25052740761 16.92527743125
|
|
0.26054850391 16.49095659629
|
|
0.27056960021 16.05183382669
|
|
0.28059069652 15.60887679333
|
|
0.29061179282 15.16302459367
|
|
0.30063288913 14.71518470054
|
|
0.31065398543 14.26623019442
|
|
0.32067508174 13.81699735017
|
|
0.33069617804 13.36828376818
|
|
0.34071727434 12.92084682871
|
|
0.35073837065 12.47540259212
|
|
0.36075946695 12.03262509728
|
|
0.37078056326 11.59314604307
|
|
0.38080165956 11.15755485544
|
|
0.39082275587 10.72639907923
|
|
0.40084385217 10.30018514220
|
|
0.41086494847 9.87937936572
|
|
0.42088604478 9.46440929345
|
|
0.43090714108 9.05566523602
|
|
0.44092823739 8.65350203204
|
|
0.45094933369 8.25824094393
|
|
0.46097043000 7.87017175214
|
|
0.47099152630 7.48955488420
|
|
0.48101262260 7.11662365400
|
|
0.49103371891 6.75158649847
|
|
0.50105481521 6.39462920998
|
|
0.51107591152 6.04591714622
|
|
0.52109700782 5.70559735446
|
|
0.53111810412 5.37380058436
|
|
0.54113920043 5.05064320860
|
|
0.55116029673 4.73622896641
|
|
0.56118139304 4.43065053009
|
|
0.57120248934 4.13399091536
|
|
0.58122358565 3.84632467672
|
|
0.59124468195 3.56771887361
|
|
0.60126577825 3.29823385352
|
|
0.61128687456 3.03792380157
|
|
0.62130797086 2.78683706339
|
|
0.63132906717 2.54501627965
|
|
0.64135016347 2.31249828957
|
|
0.65137125978 2.08931386481
|
|
0.66139235608 1.87548725265
|
|
0.67141345238 1.67103556160
|
|
0.68143454869 1.47596800607
|
|
0.69145564499 1.29028503061
|
|
0.70147674130 1.11397733906
|
|
0.71149783760 0.94702485099
|
|
0.72151893391 0.78939561362
|
|
0.73154003021 0.64104469373
|
|
0.74156112651 0.50191307711
|
|
0.75158222282 0.37192660106
|
|
0.76160331912 0.25099494709
|
|
0.77162441543 0.13901071580
|
|
0.78164551173 0.03584860989
|
|
0.79166660804 -0.05863525450
|
|
0.80168770434 -0.14460388866
|
|
0.81170880064 -0.22223980674
|
|
0.82172989695 -0.29174522113
|
|
0.83175099325 -0.35334204680
|
|
0.84177208956 -0.40727170308
|
|
0.85179318586 -0.45379471149
|
|
0.86181428216 -0.49319008105
|
|
0.87183537847 -0.52575448728
|
|
0.88185647477 -0.55180124351
|
|
0.89187757108 -0.57165907410
|
|
0.90189866738 -0.58567069883
|
|
0.91191976369 -0.59419123912
|
|
0.92194085999 -0.59758646308
|
|
0.93196195629 -0.59623088650
|
|
0.94198305260 -0.59050574845
|
|
0.95200414890 -0.58079688459
|
|
0.96202524521 -0.56749252066
|
|
0.97204634151 -0.55098101011
|
|
0.98206743782 -0.53164854258
|
|
0.99208853412 -0.50987684863
|
|
1.00210963042 -0.48604092555
|
|
1.01213072673 -0.46050681316
|
|
1.02215182303 -0.43362944285
|
|
1.03217291934 -0.40575058508
|
|
1.04219401564 -0.37719691911
|
|
1.05221511195 -0.34827824717
|
|
1.06223620825 -0.31928587155
|
|
1.07225730455 -0.29049115611
|
|
1.08227840086 -0.26214428468
|
|
1.09229949716 -0.23447323120
|
|
1.10232059347 -0.20768295209
|
|
1.11234168977 -0.18195480883
|
|
1.12236278607 -0.15744622602
|
|
1.13238388238 -0.13429058598
|
|
1.14240497868 -0.11259735976
|
|
1.15242607499 -0.09245247212
|
|
1.16244717129 -0.07391889088
|
|
1.17246826760 -0.05703743332
|
|
1.18248936390 -0.04182777726
|
|
1.19251046020 -0.02828966513
|
|
1.20253155651 -0.01640430441
|
|
1.21255265281 -0.00613578868
|
|
1.22257374912 0.00256807230
|
|
1.23259484542 0.00977459627
|
|
1.24261594173 0.01556483822
|
|
1.25263703803 0.02003148657
|
|
1.26265813433 0.02327702810
|
|
1.27267923064 0.02541177655
|
|
1.28270032694 0.02655191742
|
|
1.29272142325 0.02681757767
|
|
1.30274251955 0.02633093664
|
|
1.31276361586 0.02521439252
|
|
1.32278471216 0.02358882916
|
|
1.33280580846 0.02157197890
|
|
1.34282690477 0.01927690103
|
|
1.35284800107 0.01681061114
|
|
1.36286909738 0.01427284610
|
|
1.37289019368 0.01175499502
|
|
1.38291128999 0.00933920039
|
|
1.39293238629 0.00709762772
|
|
1.40295348259 0.00509192029
|
|
1.41297457890 0.00337282715
|
|
1.42299567520 0.00197920520
|
|
1.43301677151 0.00093882790
|
|
1.44303786781 0.00028444110
|
|
1.45305896411 0.00000156185
|
|
1.46308006042 -0.00003070428
|
|
1.47310115672 0.00000000000
|
|
1 2 -2.3450434713999999 #kb l, n (seq), energy in Ry
|
|
148 0.0100210963042408 1.4731011567233914
|
|
0.00000000000 -14.05968232934
|
|
0.01002109630 -14.04446061111
|
|
0.02004219261 -13.99887398421
|
|
0.03006328891 -13.92315647783
|
|
0.04008438522 -13.81769618680
|
|
0.05010548152 -13.68303205108
|
|
0.06012657783 -13.51984948662
|
|
0.07014767413 -13.32897487967
|
|
0.08016877043 -13.11136895667
|
|
0.09018986674 -12.86811912900
|
|
0.10021096304 -12.60043082956
|
|
0.11023205935 -12.30961804445
|
|
0.12025315565 -11.99709298857
|
|
0.13027425196 -11.66435517043
|
|
0.14029534826 -11.31297982136
|
|
0.15031644456 -10.94460593794
|
|
0.16033754087 -10.56092394769
|
|
0.17035863717 -10.16366318464
|
|
0.18037973348 -9.75457924876
|
|
0.19040082978 -9.33544142397
|
|
0.20042192608 -8.90802022910
|
|
0.21044302239 -8.47407523279
|
|
0.22046411869 -8.03534326864
|
|
0.23048521500 -7.59352711179
|
|
0.24050631130 -7.15028476498
|
|
0.25052740761 -6.70721940262
|
|
0.26054850391 -6.26587010147
|
|
0.27056960021 -5.82770339411
|
|
0.28059069652 -5.39410573346
|
|
0.29061179282 -4.96637691079
|
|
0.30063288913 -4.54572446992
|
|
0.31065398543 -4.13325915725
|
|
0.32067508174 -3.72999141358
|
|
0.33069617804 -3.33682892022
|
|
0.34071727434 -2.95457519678
|
|
0.35073837065 -2.58392922659
|
|
0.36075946695 -2.22548609205
|
|
0.37078056326 -1.87973856664
|
|
0.38080165956 -1.54707962902
|
|
0.39082275587 -1.22780583353
|
|
0.40084385217 -0.92212146827
|
|
0.41086494847 -0.63014343194
|
|
0.42088604478 -0.35190674628
|
|
0.43090714108 -0.08737061662
|
|
0.44092823739 0.16357505106
|
|
0.45094933369 0.40110276654
|
|
0.46097043000 0.62544030470
|
|
0.47099152630 0.83686338222
|
|
0.48101262260 1.03568826013
|
|
0.49103371891 1.22226436144
|
|
0.50105481521 1.39696700346
|
|
0.51107591152 1.56019032173
|
|
0.52109700782 1.71234047839
|
|
0.53111810412 1.85382922555
|
|
0.54113920043 1.98506789371
|
|
0.55116029673 2.10646186925
|
|
0.56118139304 2.21840561608
|
|
0.57120248934 2.32127828206
|
|
0.58122358565 2.41543993023
|
|
0.59124468195 2.50122842131
|
|
0.60126577825 2.57895696087
|
|
0.61128687456 2.64891232330
|
|
0.62130797086 2.71135374470
|
|
0.63132906717 2.76651248062
|
|
0.64135016347 2.81459199856
|
|
0.65137125978 2.85576877481
|
|
0.66139235608 2.89019368956
|
|
0.67141345238 2.91799390823
|
|
0.68143454869 2.93927528129
|
|
0.69145564499 2.95412513393
|
|
0.70147674130 2.96261542762
|
|
0.71149783760 2.96480621298
|
|
0.72151893391 2.96074929446
|
|
0.73154003021 2.95049206737
|
|
0.74156112651 2.93408141634
|
|
0.75158222282 2.91156763179
|
|
0.76160331912 2.88300826930
|
|
0.77162441543 2.84847187798
|
|
0.78164551173 2.80804152893
|
|
0.79166660804 2.76181810040
|
|
0.80168770434 2.70992325147
|
|
0.81170880064 2.65250202584
|
|
0.82172989695 2.58972506417
|
|
0.83175099325 2.52179036137
|
|
0.84177208956 2.44892456831
|
|
0.85179318586 2.37138378152
|
|
0.86181428216 2.28945383093
|
|
0.87183537847 2.20345005803
|
|
0.88185647477 2.11371656612
|
|
0.89187757108 2.02062497221
|
|
0.90189866738 1.92457266523
|
|
0.91191976369 1.82598060284
|
|
0.92194085999 1.72529066939
|
|
0.93196195629 1.62296263495
|
|
0.94198305260 1.51947076098
|
|
0.95200414890 1.41530009982
|
|
0.96202524521 1.31094253855
|
|
0.97204634151 1.20689264403
|
|
0.98206743782 1.10364336856
|
|
0.99208853412 1.00168167510
|
|
1.00210963042 0.90148414528
|
|
1.01213072673 0.80351263349
|
|
1.02215182303 0.70821002427
|
|
1.03217291934 0.61599615430
|
|
1.04219401564 0.52726395617
|
|
1.05221511195 0.44237587731
|
|
1.06223620825 0.36166062136
|
|
1.07225730455 0.28541026291
|
|
1.08227840086 0.21387776918
|
|
1.09229949716 0.14727496546
|
|
1.10232059347 0.08577097093
|
|
1.11234168977 0.02949112824
|
|
1.12236278607 -0.02148356003
|
|
1.13238388238 -0.06711648149
|
|
1.14240497868 -0.10741494863
|
|
1.15242607499 -0.14242922281
|
|
1.16244717129 -0.17225104448
|
|
1.17246826760 -0.19701168707
|
|
1.18248936390 -0.21687956486
|
|
1.19251046020 -0.23205740950
|
|
1.20253155651 -0.24277899488
|
|
1.21255265281 -0.24930597142
|
|
1.22257374912 -0.25192689781
|
|
1.23259484542 -0.25095510437
|
|
1.24261594173 -0.24672583543
|
|
1.25263703803 -0.23959101374
|
|
1.26265813433 -0.22991504284
|
|
1.27267923064 -0.21807018993
|
|
1.28270032694 -0.20443207121
|
|
1.29272142325 -0.18937521547
|
|
1.30274251955 -0.17326875338
|
|
1.31276361586 -0.15647226349
|
|
1.32278471216 -0.13933187757
|
|
1.33280580846 -0.12217663564
|
|
1.34282690477 -0.10531513493
|
|
1.35284800107 -0.08903255359
|
|
1.36286909738 -0.07358801374
|
|
1.37289019368 -0.05921235375
|
|
1.38291128999 -0.04610631761
|
|
1.39293238629 -0.03443915801
|
|
1.40295348259 -0.02434768954
|
|
1.41297457890 -0.01593576401
|
|
1.42299567520 -0.00927045955
|
|
1.43301677151 -0.00438622739
|
|
1.44303786781 -0.00135893878
|
|
1.45305896411 -0.00006490314
|
|
1.46308006042 0.00009258547
|
|
1.47310115672 0.00000000000
|
|
2 1 -2.0673722184000001 #kb l, n (seq), energy in Ry
|
|
138 0.0100098813191848 1.3713537407283178
|
|
0.00000000000 111.97240475739
|
|
0.01000988132 111.78345117570
|
|
0.02001976264 111.21805750251
|
|
0.03002964396 110.28058640816
|
|
0.04003952528 108.97826234786
|
|
0.05004940660 107.32109446531
|
|
0.06005928792 105.32177265077
|
|
0.07006916923 102.99553681539
|
|
0.08007905055 100.36001944354
|
|
0.09008893187 97.43506488572
|
|
0.10009881319 94.24252648451
|
|
0.11010869451 90.80604439858
|
|
0.12011857583 87.15080691365
|
|
0.13012845715 83.30329731690
|
|
0.14013833847 79.29103078517
|
|
0.15014821979 75.14228263002
|
|
0.16015810111 70.88581238496
|
|
0.17016798243 66.55058654394
|
|
0.18017786375 62.16550274429
|
|
0.19018774506 57.75911930605
|
|
0.20019762638 53.35939232965
|
|
0.21020750770 48.99342400845
|
|
0.22021738902 44.68722435476
|
|
0.23022727034 40.46548921518
|
|
0.24023715166 36.35139670717
|
|
0.25024703298 32.36642420164
|
|
0.26025691430 28.53018764601
|
|
0.27026679562 24.86030460341
|
|
0.28027667694 21.37228225475
|
|
0.29028655826 18.07943110744
|
|
0.30029643958 14.99280494366
|
|
0.31030632089 12.12116714532
|
|
0.32031620221 9.47098320508
|
|
0.33032608353 7.04643891686
|
|
0.34033596485 4.84948343262
|
|
0.35034584617 2.87989604619
|
|
0.36035572749 1.13537534210
|
|
0.37036560881 -0.38835098890
|
|
0.38037549013 -1.69739750380
|
|
0.39038537145 -2.79957563913
|
|
0.40039525277 -3.70423384239
|
|
0.41040513409 -4.42208559946
|
|
0.42041501541 -4.96502782392
|
|
0.43042489672 -5.34595215013
|
|
0.44043477804 -5.57855170163
|
|
0.45044465936 -5.67712589319
|
|
0.46045454068 -5.65638578438
|
|
0.47046442200 -5.53126243638
|
|
0.48047430332 -5.31672059243
|
|
0.49048418464 -5.02757989561
|
|
0.50049406596 -4.67834568110
|
|
0.51050394728 -4.28305117231
|
|
0.52051382860 -3.85511274759
|
|
0.53052370992 -3.40719967269
|
|
0.54053359124 -2.95111947595
|
|
0.55054347256 -2.49771989872
|
|
0.56055335387 -2.05680807870
|
|
0.57056323519 -1.63708738254
|
|
0.58057311651 -1.24611203189
|
|
0.59058299783 -0.89025943310
|
|
0.60059287915 -0.57471985621
|
|
0.61060276047 -0.30350289091
|
|
0.62061264179 -0.07945989083
|
|
0.63062252311 0.09567858907
|
|
0.64063240443 0.22125153203
|
|
0.65064228575 0.29760369456
|
|
0.66065216707 0.32601079987
|
|
0.67066204839 0.30859525170
|
|
0.68067192970 0.24823400770
|
|
0.69068181102 0.14846030472
|
|
0.70069169234 0.01336096856
|
|
0.71070157366 -0.15252898402
|
|
0.72071145498 -0.34433275141
|
|
0.73072133630 -0.55693752149
|
|
0.74073121762 -0.78509804563
|
|
0.75074109894 -1.02353653455
|
|
0.76075098026 -1.26703752659
|
|
0.77076086158 -1.51053649832
|
|
0.78077074290 -1.74920113672
|
|
0.79078062422 -1.97850435177
|
|
0.80079050553 -2.19428827288
|
|
0.81080038685 -2.39281864627
|
|
0.82081026817 -2.57082921983
|
|
0.83082014949 -2.72555588977
|
|
0.84083003081 -2.85476054432
|
|
0.85083991213 -2.95674469863
|
|
0.86084979345 -3.03035321683
|
|
0.87085967477 -3.07496849181
|
|
0.88086955609 -3.09049568583
|
|
0.89087943741 -3.07733965395
|
|
0.90088931873 -3.03637437465
|
|
0.91089920005 -2.96890573001
|
|
0.92090908137 -2.87662859841
|
|
0.93091896268 -2.76157924949
|
|
0.94092884400 -2.62608407451
|
|
0.95093872532 -2.47270571438
|
|
0.96094860664 -2.30418762594
|
|
0.97095848796 -2.12339811433
|
|
0.98096836928 -1.93327485227
|
|
0.99097825060 -1.73677079307
|
|
1.00098813192 -1.53680239521
|
|
1.01099801324 -1.33620094907
|
|
1.02100789456 -1.13766771511
|
|
1.03101777588 -0.94373349797
|
|
1.04102765720 -0.75672317088
|
|
1.05103753851 -0.57872555479
|
|
1.06104741983 -0.41156895633
|
|
1.07105730115 -0.25680253991
|
|
1.08106718247 -0.11568360230
|
|
1.09107706379 0.01082928645
|
|
1.10108694511 0.12207739057
|
|
1.11109682643 0.21769743279
|
|
1.12110670775 0.29761205061
|
|
1.13111658907 0.36201548743
|
|
1.14112647039 0.41135494948
|
|
1.15113635171 0.44630822313
|
|
1.16114623303 0.46775812169
|
|
1.17115611434 0.47676434425
|
|
1.18116599566 0.47453330107
|
|
1.19117587698 0.46238674652
|
|
1.20118575830 0.44172967558
|
|
1.21119563962 0.41401828928
|
|
1.22120552094 0.38073169982
|
|
1.23121540226 0.34334390111
|
|
1.24122528358 0.30329678623
|
|
1.25123516490 0.26197218476
|
|
1.26124504622 0.22066785716
|
|
1.27125492754 0.18057583974
|
|
1.28126480886 0.14276402344
|
|
1.29127469017 0.10816118044
|
|
1.30128457149 0.07754535458
|
|
1.31129445281 0.05153588247
|
|
1.32130433413 0.03058893690
|
|
1.33131421545 0.01495557542
|
|
1.34132409677 0.00493738816
|
|
1.35133397809 0.00041132206
|
|
1.36134385941 -0.00027168300
|
|
1.37135374073 0.00000000000
|
|
# Vna:_______________
|
|
486 0.01001248970 4.85605750431 # npts, delta, cutoff
|
|
0.00000000000 -3.76314397144
|
|
0.01001248970 -3.76293147789
|
|
0.02002497940 -3.76229331239
|
|
0.03003746910 -3.76122754994
|
|
0.04004995880 -3.75973097592
|
|
0.05006244850 -3.75779909777
|
|
0.06007493820 -3.75542615656
|
|
0.07008742790 -3.75260514045
|
|
0.08009991760 -3.74932780170
|
|
0.09011240730 -3.74558467639
|
|
0.10012489700 -3.74136510865
|
|
0.11013738670 -3.73665727763
|
|
0.12014987640 -3.73144822961
|
|
0.13016236609 -3.72572391414
|
|
0.14017485579 -3.71946922459
|
|
0.15018734549 -3.71266804491
|
|
0.16019983519 -3.70530330147
|
|
0.17021232489 -3.69735702108
|
|
0.18022481459 -3.68881039668
|
|
0.19023730429 -3.67964385946
|
|
0.20024979399 -3.66983716012
|
|
0.21026228369 -3.65936945819
|
|
0.22027477339 -3.64821942192
|
|
0.23028726309 -3.63636533742
|
|
0.24029975279 -3.62378522971
|
|
0.25031224249 -3.61045699518
|
|
0.26032473219 -3.59635854612
|
|
0.27033722189 -3.58146796811
|
|
0.28034971159 -3.56576369026
|
|
0.29036220129 -3.54922466807
|
|
0.30037469099 -3.53183057937
|
|
0.31038718069 -3.51356203097
|
|
0.32039967039 -3.49440077737
|
|
0.33041216009 -3.47432994682
|
|
0.34042464979 -3.45333427555
|
|
0.35043713949 -3.43140034491
|
|
0.36044962919 -3.40851681952
|
|
0.37046211889 -3.38467468228
|
|
0.38047460859 -3.35986746078
|
|
0.39048709828 -3.33409144210
|
|
0.40049958798 -3.30734586877
|
|
0.41051207768 -3.27963311190
|
|
0.42052456738 -3.25095881632
|
|
0.43053705708 -3.22133201212
|
|
0.44054954678 -3.19076518848
|
|
0.45056203648 -3.15927432657
|
|
0.46057452618 -3.12687888873
|
|
0.47058701588 -3.09360176287
|
|
0.48059950558 -3.05946916059
|
|
0.49061199528 -3.02451047294
|
|
0.50062448498 -2.98875808347
|
|
0.51063697468 -2.95224714476
|
|
0.52064946438 -2.91501532215
|
|
0.53066195408 -2.87710251049
|
|
0.54067444378 -2.83855053178
|
|
0.55068693348 -2.79940281806
|
|
0.56069942318 -2.75970408879
|
|
0.57071191288 -2.71950002813
|
|
0.58072440258 -2.67883696824
|
|
0.59073689228 -2.63776158510
|
|
0.60074938198 -2.59632061060
|
|
0.61076187168 -2.55456056507
|
|
0.62077436138 -2.51252751361
|
|
0.63078685108 -2.47026684830
|
|
0.64079934078 -2.42782309645
|
|
0.65081183047 -2.38523975674
|
|
0.66082432017 -2.34255916197
|
|
0.67083680987 -2.29982236812
|
|
0.68084929957 -2.25706906779
|
|
0.69086178927 -2.21433752710
|
|
0.70087427897 -2.17166454336
|
|
0.71088676867 -2.12908542202
|
|
0.72089925837 -2.08663397035
|
|
0.73091174807 -2.04434250591
|
|
0.74092423777 -2.00224187678
|
|
0.75093672747 -1.96036149364
|
|
0.76094921717 -1.91872936853
|
|
0.77096170687 -1.87737216159
|
|
0.78097419657 -1.83631523198
|
|
0.79098668627 -1.79558269237
|
|
0.80099917597 -1.75519746533
|
|
0.81101166567 -1.71518134046
|
|
0.82102415537 -1.67555503119
|
|
0.83103664507 -1.63633822999
|
|
0.84104913477 -1.59754966177
|
|
0.85106162447 -1.55920713369
|
|
0.86107411417 -1.52132758238
|
|
0.87108660387 -1.48392711610
|
|
0.88109909357 -1.44702105333
|
|
0.89111158327 -1.41062395586
|
|
0.90112407297 -1.37474965728
|
|
0.91113656266 -1.33941128622
|
|
0.92114905236 -1.30462128424
|
|
0.93116154206 -1.27039141829
|
|
0.94117403176 -1.23673278828
|
|
0.95118652146 -1.20365582906
|
|
0.96119901116 -1.17117030726
|
|
0.97121150086 -1.13928531405
|
|
0.98122399056 -1.10800925226
|
|
0.99123648026 -1.07734981948
|
|
1.00124896996 -1.04731398737
|
|
1.01126145966 -1.01790797661
|
|
1.02127394936 -0.98913722862
|
|
1.03128643906 -0.96100637417
|
|
1.04129892876 -0.93351919893
|
|
1.05131141846 -0.90667860690
|
|
1.06132390816 -0.88048658103
|
|
1.07133639786 -0.85494414268
|
|
1.08134888756 -0.83005130916
|
|
1.09136137726 -0.80580704969
|
|
1.10137386696 -0.78220924109
|
|
1.11138635666 -0.75925462192
|
|
1.12139884636 -0.73693874648
|
|
1.13141133606 -0.71525593838
|
|
1.14142382576 -0.69419924342
|
|
1.15143631546 -0.67376038294
|
|
1.16144880516 -0.65392970667
|
|
1.17146129485 -0.63469614553
|
|
1.18147378455 -0.61604716774
|
|
1.19148627425 -0.59796872764
|
|
1.20149876395 -0.58044520342
|
|
1.21151125365 -0.56345941849
|
|
1.22152374335 -0.54699370080
|
|
1.23153623305 -0.53103065538
|
|
1.24154872275 -0.51555379438
|
|
1.25156121245 -0.50054718771
|
|
1.26157370215 -0.48599554834
|
|
1.27158619185 -0.47188417572
|
|
1.28159868155 -0.45819893829
|
|
1.29161117125 -0.44492624587
|
|
1.30162366095 -0.43205302503
|
|
1.31163615065 -0.41956669538
|
|
1.32164864035 -0.40745514663
|
|
1.33166113005 -0.39570671642
|
|
1.34167361975 -0.38431016947
|
|
1.35168610945 -0.37325467609
|
|
1.36169859915 -0.36252979099
|
|
1.37171108885 -0.35212542411
|
|
1.38172357855 -0.34203181302
|
|
1.39173606825 -0.33223948732
|
|
1.40174855795 -0.32273925377
|
|
1.41176104765 -0.31352218208
|
|
1.42177353735 -0.30457959450
|
|
1.43178602704 -0.29590305391
|
|
1.44179851674 -0.28748434582
|
|
1.45181100644 -0.27931547116
|
|
1.46182349614 -0.27138863899
|
|
1.47183598584 -0.26369627576
|
|
1.48184847554 -0.25623103191
|
|
1.49186096524 -0.24898581256
|
|
1.50187345494 -0.24195376973
|
|
1.51188594464 -0.23512827391
|
|
1.52189843434 -0.22850291665
|
|
1.53191092404 -0.22207150119
|
|
1.54192341374 -0.21582803467
|
|
1.55193590344 -0.20976672081
|
|
1.56194839314 -0.20388195296
|
|
1.57196088284 -0.19816830746
|
|
1.58197337254 -0.19262053749
|
|
1.59198586224 -0.18723356693
|
|
1.60199835194 -0.18200248439
|
|
1.61201084164 -0.17692253757
|
|
1.62202333134 -0.17198912811
|
|
1.63203582104 -0.16719780620
|
|
1.64204831074 -0.16254426575
|
|
1.65206080044 -0.15802433936
|
|
1.66207329014 -0.15363399370
|
|
1.67208577984 -0.14936932495
|
|
1.68209826954 -0.14522655461
|
|
1.69211075923 -0.14120202510
|
|
1.70212324893 -0.13729219531
|
|
1.71213573863 -0.13349363733
|
|
1.72214822833 -0.12980303389
|
|
1.73216071803 -0.12621717347
|
|
1.74217320773 -0.12273294567
|
|
1.75218569743 -0.11934733779
|
|
1.76219818713 -0.11605742963
|
|
1.77221067683 -0.11286039128
|
|
1.78222316653 -0.10975348267
|
|
1.79223565623 -0.10673404936
|
|
1.80224814593 -0.10379951930
|
|
1.81226063563 -0.10094740044
|
|
1.82227312533 -0.09817527808
|
|
1.83228561503 -0.09548081231
|
|
1.84229810473 -0.09286173552
|
|
1.85231059443 -0.09031585005
|
|
1.86232308413 -0.08784102584
|
|
1.87233557383 -0.08543519829
|
|
1.88234806353 -0.08309636608
|
|
1.89236055323 -0.08082258918
|
|
1.90237304293 -0.07861198681
|
|
1.91238553263 -0.07646273547
|
|
1.92239802233 -0.07437306707
|
|
1.93241051203 -0.07234126730
|
|
1.94242300172 -0.07036567383
|
|
1.95243549142 -0.06844467461
|
|
1.96244798112 -0.06657670616
|
|
1.97246047082 -0.06476025210
|
|
1.98247296052 -0.06299384177
|
|
1.99248545022 -0.06127604867
|
|
2.00249793992 -0.05960548902
|
|
2.01251042962 -0.05798082038
|
|
2.02252291932 -0.05640074042
|
|
2.03253540902 -0.05486398565
|
|
2.04254789872 -0.05336933019
|
|
2.05256038842 -0.05191558452
|
|
2.06257287812 -0.05050159439
|
|
2.07258536782 -0.04912623971
|
|
2.08259785752 -0.04778843349
|
|
2.09261034722 -0.04648712081
|
|
2.10262283692 -0.04522127778
|
|
2.11263532662 -0.04398991061
|
|
2.12264781632 -0.04279205464
|
|
2.13266030602 -0.04162677351
|
|
2.14267279572 -0.04049315821
|
|
2.15268528542 -0.03939032628
|
|
2.16269777512 -0.03831742093
|
|
2.17271026482 -0.03727361034
|
|
2.18272275452 -0.03625808683
|
|
2.19273524422 -0.03527006615
|
|
2.20274773391 -0.03430878673
|
|
2.21276022361 -0.03337350902
|
|
2.22277271331 -0.03246351478
|
|
2.23278520301 -0.03157810650
|
|
2.24279769271 -0.03071660673
|
|
2.25281018241 -0.02987835745
|
|
2.26282267211 -0.02906271952
|
|
2.27283516181 -0.02826907209
|
|
2.28284765151 -0.02749681206
|
|
2.29286014121 -0.02674535353
|
|
2.30287263091 -0.02601412729
|
|
2.31288512061 -0.02530258031
|
|
2.32289761031 -0.02461017529
|
|
2.33291010001 -0.02393639014
|
|
2.34292258971 -0.02328071760
|
|
2.35293507941 -0.02264266475
|
|
2.36294756911 -0.02202175255
|
|
2.37296005881 -0.02141751549
|
|
2.38297254851 -0.02082950109
|
|
2.39298503821 -0.02025726967
|
|
2.40299752791 -0.01970039388
|
|
2.41301001761 -0.01915845834
|
|
2.42302250731 -0.01863105931
|
|
2.43303499701 -0.01811780431
|
|
2.44304748671 -0.01761831183
|
|
2.45305997641 -0.01713221097
|
|
2.46307246610 -0.01665914115
|
|
2.47308495580 -0.01619875180
|
|
2.48309744550 -0.01575070212
|
|
2.49310993520 -0.01531466076
|
|
2.50312242490 -0.01489030552
|
|
2.51313491460 -0.01447732311
|
|
2.52314740430 -0.01407540886
|
|
2.53315989400 -0.01368426649
|
|
2.54317238370 -0.01330360792
|
|
2.55318487340 -0.01293315296
|
|
2.56319736310 -0.01257262916
|
|
2.57320985280 -0.01222177149
|
|
2.58322234250 -0.01188032221
|
|
2.59323483220 -0.01154803062
|
|
2.60324732190 -0.01122465287
|
|
2.61325981160 -0.01090995175
|
|
2.62327230130 -0.01060369652
|
|
2.63328479100 -0.01030566271
|
|
2.64329728070 -0.01001563198
|
|
2.65330977040 -0.00973339189
|
|
2.66332226010 -0.00945873578
|
|
2.67333474980 -0.00919146257
|
|
2.68334723950 -0.00893137662
|
|
2.69335972920 -0.00867828758
|
|
2.70337221890 -0.00843201027
|
|
2.71338470860 -0.00819236446
|
|
2.72339719829 -0.00795917480
|
|
2.73340968799 -0.00773227063
|
|
2.74342217769 -0.00751148588
|
|
2.75343466739 -0.00729665895
|
|
2.76344715709 -0.00708763256
|
|
2.77345964679 -0.00688425367
|
|
2.78347213649 -0.00668637332
|
|
2.79348462619 -0.00649384651
|
|
2.80349711589 -0.00630653212
|
|
2.81350960559 -0.00612429278
|
|
2.82352209529 -0.00594699479
|
|
2.83353458499 -0.00577450802
|
|
2.84354707469 -0.00560670580
|
|
2.85355956439 -0.00544346482
|
|
2.86357205409 -0.00528466504
|
|
2.87358454379 -0.00513018961
|
|
2.88359703349 -0.00497992474
|
|
2.89360952319 -0.00483375969
|
|
2.90362201289 -0.00469158662
|
|
2.91363450259 -0.00455330054
|
|
2.92364699229 -0.00441879924
|
|
2.93365948199 -0.00428798319
|
|
2.94367197169 -0.00416075550
|
|
2.95368446139 -0.00403702183
|
|
2.96369695109 -0.00391669031
|
|
2.97370944079 -0.00379967147
|
|
2.98372193048 -0.00368587820
|
|
2.99373442018 -0.00357522566
|
|
3.00374690988 -0.00346763125
|
|
3.01375939958 -0.00336301453
|
|
3.02377188928 -0.00326129716
|
|
3.03378437898 -0.00316240285
|
|
3.04379686868 -0.00306625731
|
|
3.05380935838 -0.00297278818
|
|
3.06382184808 -0.00288192497
|
|
3.07383433778 -0.00279359906
|
|
3.08384682748 -0.00270774359
|
|
3.09385931718 -0.00262429344
|
|
3.10387180688 -0.00254318520
|
|
3.11388429658 -0.00246435709
|
|
3.12389678628 -0.00238774895
|
|
3.13390927598 -0.00231330218
|
|
3.14392176568 -0.00224095968
|
|
3.15393425538 -0.00217066587
|
|
3.16394674508 -0.00210236656
|
|
3.17395923478 -0.00203600899
|
|
3.18397172448 -0.00197154177
|
|
3.19398421418 -0.00190891482
|
|
3.20399670388 -0.00184807936
|
|
3.21400919358 -0.00178898786
|
|
3.22402168328 -0.00173159405
|
|
3.23403417298 -0.00167585281
|
|
3.24404666267 -0.00162172023
|
|
3.25405915237 -0.00156915350
|
|
3.26407164207 -0.00151811092
|
|
3.27408413177 -0.00146855187
|
|
3.28409662147 -0.00142043676
|
|
3.29410911117 -0.00137372703
|
|
3.30412160087 -0.00132838513
|
|
3.31413409057 -0.00128437444
|
|
3.32414658027 -0.00124165932
|
|
3.33415906997 -0.00120020501
|
|
3.34417155967 -0.00115997766
|
|
3.35418404937 -0.00112094427
|
|
3.36419653907 -0.00108307271
|
|
3.37420902877 -0.00104633167
|
|
3.38422151847 -0.00101069063
|
|
3.39423400817 -0.00097611988
|
|
3.40424649787 -0.00094259047
|
|
3.41425898757 -0.00091007416
|
|
3.42427147727 -0.00087854346
|
|
3.43428396697 -0.00084797159
|
|
3.44429645667 -0.00081833244
|
|
3.45430894637 -0.00078960056
|
|
3.46432143607 -0.00076175119
|
|
3.47433392577 -0.00073476015
|
|
3.48434641547 -0.00070860393
|
|
3.49435890517 -0.00068325958
|
|
3.50437139486 -0.00065870479
|
|
3.51438388456 -0.00063491777
|
|
3.52439637426 -0.00061187733
|
|
3.53440886396 -0.00058956280
|
|
3.54442135366 -0.00056795405
|
|
3.55443384336 -0.00054703147
|
|
3.56444633306 -0.00052677594
|
|
3.57445882276 -0.00050716884
|
|
3.58447131246 -0.00048819203
|
|
3.59448380216 -0.00046982781
|
|
3.60449629186 -0.00045205896
|
|
3.61450878156 -0.00043486867
|
|
3.62452127126 -0.00041824062
|
|
3.63453376096 -0.00040215886
|
|
3.64454625066 -0.00038660789
|
|
3.65455874036 -0.00037157260
|
|
3.66457123006 -0.00035703825
|
|
3.67458371976 -0.00034299049
|
|
3.68459620946 -0.00032941532
|
|
3.69460869916 -0.00031629912
|
|
3.70462118886 -0.00030362860
|
|
3.71463367856 -0.00029139084
|
|
3.72464616826 -0.00027957326
|
|
3.73465865796 -0.00026816358
|
|
3.74467114766 -0.00025714986
|
|
3.75468363735 -0.00024652048
|
|
3.76469612705 -0.00023626407
|
|
3.77470861675 -0.00022636960
|
|
3.78472110645 -0.00021682632
|
|
3.79473359615 -0.00020762374
|
|
3.80474608585 -0.00019875165
|
|
3.81475857555 -0.00019020012
|
|
3.82477106525 -0.00018195946
|
|
3.83478355495 -0.00017402025
|
|
3.84479604465 -0.00016637329
|
|
3.85480853435 -0.00015900967
|
|
3.86482102405 -0.00015192068
|
|
3.87483351375 -0.00014509785
|
|
3.88484600345 -0.00013853294
|
|
3.89485849315 -0.00013221789
|
|
3.90487098285 -0.00012614490
|
|
3.91488347255 -0.00012030632
|
|
3.92489596225 -0.00011469475
|
|
3.93490845195 -0.00010930295
|
|
3.94492094165 -0.00010412392
|
|
3.95493343135 -0.00009915082
|
|
3.96494592105 -0.00009437700
|
|
3.97495841075 -0.00008979600
|
|
3.98497090045 -0.00008540151
|
|
3.99498339015 -0.00008118739
|
|
4.00499587985 -0.00007714767
|
|
4.01500836954 -0.00007327654
|
|
4.02502085924 -0.00006956833
|
|
4.03503334894 -0.00006601756
|
|
4.04504583864 -0.00006261889
|
|
4.05505832834 -0.00005936710
|
|
4.06507081804 -0.00005625716
|
|
4.07508330774 -0.00005328414
|
|
4.08509579744 -0.00005044326
|
|
4.09510828714 -0.00004772987
|
|
4.10512077684 -0.00004513944
|
|
4.11513326654 -0.00004266758
|
|
4.12514575624 -0.00004031002
|
|
4.13515824594 -0.00003806259
|
|
4.14517073564 -0.00003592128
|
|
4.15518322534 -0.00003388216
|
|
4.16519571504 -0.00003194142
|
|
4.17520820474 -0.00003009536
|
|
4.18522069444 -0.00002834039
|
|
4.19523318414 -0.00002667302
|
|
4.20524567384 -0.00002508985
|
|
4.21525816354 -0.00002358758
|
|
4.22527065324 -0.00002216303
|
|
4.23528314294 -0.00002081309
|
|
4.24529563264 -0.00001953475
|
|
4.25530812234 -0.00001832510
|
|
4.26532061204 -0.00001718130
|
|
4.27533310173 -0.00001610061
|
|
4.28534559143 -0.00001508036
|
|
4.29535808113 -0.00001411798
|
|
4.30537057083 -0.00001321097
|
|
4.31538306053 -0.00001235691
|
|
4.32539555023 -0.00001155344
|
|
4.33540803993 -0.00001079829
|
|
4.34542052963 -0.00001008926
|
|
4.35543301933 -0.00000942422
|
|
4.36544550903 -0.00000880108
|
|
4.37545799873 -0.00000821786
|
|
4.38547048843 -0.00000767262
|
|
4.39548297813 -0.00000716351
|
|
4.40549546783 -0.00000668871
|
|
4.41550795753 -0.00000624649
|
|
4.42552044723 -0.00000583518
|
|
4.43553293693 -0.00000545313
|
|
4.44554542663 -0.00000509879
|
|
4.45555791633 -0.00000477066
|
|
4.46557040603 -0.00000446726
|
|
4.47558289573 -0.00000418720
|
|
4.48559538543 -0.00000392912
|
|
4.49560787513 -0.00000369174
|
|
4.50562036483 -0.00000347379
|
|
4.51563285453 -0.00000327408
|
|
4.52564534423 -0.00000309145
|
|
4.53565783392 -0.00000292480
|
|
4.54567032362 -0.00000277306
|
|
4.55568281332 -0.00000263523
|
|
4.56569530302 -0.00000251032
|
|
4.57570779272 -0.00000239740
|
|
4.58572028242 -0.00000229559
|
|
4.59573277212 -0.00000220404
|
|
4.60574526182 -0.00000212193
|
|
4.61575775152 -0.00000204851
|
|
4.62577024122 -0.00000198303
|
|
4.63578273092 -0.00000192479
|
|
4.64579522062 -0.00000187315
|
|
4.65580771032 -0.00000182747
|
|
4.66582020002 -0.00000178718
|
|
4.67583268972 -0.00000175172
|
|
4.68584517942 -0.00000172057
|
|
4.69585766912 -0.00000169325
|
|
4.70587015882 -0.00000166931
|
|
4.71588264852 -0.00000164832
|
|
4.72589513822 -0.00000162990
|
|
4.73590762792 -0.00000161368
|
|
4.74592011762 -0.00000159933
|
|
4.75593260732 -0.00000158656
|
|
4.76594509702 -0.00000157509
|
|
4.77595758672 -0.00000156467
|
|
4.78597007642 -0.00000155510
|
|
4.79598256611 -0.00000154617
|
|
4.80599505581 -0.00000153772
|
|
4.81600754551 -0.00000152962
|
|
4.82602003521 -0.00000152177
|
|
4.83603252491 -0.00000151408
|
|
4.84604501461 -0.00000150650
|
|
4.85605750431 0.00000000000
|
|
# Vlocal:_______________________
|
|
486 0.01001248970 4.85605750431 # npts, delta, cutoff
|
|
0.00000000000 -10.21572807230
|
|
0.01001248970 -10.21545439019
|
|
0.02002497940 -10.21463213067
|
|
0.03003746910 -10.21325778720
|
|
0.04004995880 -10.21132551980
|
|
0.05006244850 -10.20882718241
|
|
0.06007493820 -10.20575235631
|
|
0.07008742790 -10.20208839143
|
|
0.08009991760 -10.19782045692
|
|
0.09011240730 -10.19293160003
|
|
0.10012489700 -10.18740281482
|
|
0.11013738670 -10.18121311848
|
|
0.12014987640 -10.17433963747
|
|
0.13016236609 -10.16675770201
|
|
0.14017485579 -10.15844094875
|
|
0.15018734549 -10.14936143317
|
|
0.16019983519 -10.13948974997
|
|
0.17021232489 -10.12879516233
|
|
0.18022481459 -10.11724574076
|
|
0.19023730429 -10.10480851013
|
|
0.20024979399 -10.09144960675
|
|
0.21026228369 -10.07713444442
|
|
0.22027477339 -10.06182789088
|
|
0.23028726309 -10.04549445341
|
|
0.24029975279 -10.02809847544
|
|
0.25031224249 -10.00960434329
|
|
0.26032473219 -9.98997670331
|
|
0.27033722189 -9.96918068983
|
|
0.28034971159 -9.94718216329
|
|
0.29036220129 -9.92394795827
|
|
0.30037469099 -9.89944614124
|
|
0.31038718069 -9.87364627560
|
|
0.32039967039 -9.84651969479
|
|
0.33041216009 -9.81803977892
|
|
0.34042464979 -9.78818223495
|
|
0.35043713949 -9.75692537568
|
|
0.36044962919 -9.72425039477
|
|
0.37046211889 -9.69014163421
|
|
0.38047460859 -9.65458683815
|
|
0.39048709828 -9.61757739040
|
|
0.40049958798 -9.57910852821
|
|
0.41051207768 -9.53917952849
|
|
0.42052456738 -9.49779386104
|
|
0.43053705708 -9.45495930388
|
|
0.44054954678 -9.41068801593
|
|
0.45056203648 -9.36499656472
|
|
0.46057452618 -9.31790590589
|
|
0.47058701588 -9.26944131400
|
|
0.48059950558 -9.21963226321
|
|
0.49061199528 -9.16851226209
|
|
0.50062448498 -9.11611864216
|
|
0.51063697468 -9.06249230714
|
|
0.52064946438 -9.00767744631
|
|
0.53066195408 -8.95172121858
|
|
0.54067444378 -8.89467341495
|
|
0.55068693348 -8.83658610455
|
|
0.56069942318 -8.77751327325
|
|
0.57071191288 -8.71751046086
|
|
0.58072440258 -8.65663440326
|
|
0.59073689228 -8.59494268612
|
|
0.60074938198 -8.53249341444
|
|
0.61076187168 -8.46934490208
|
|
0.62077436138 -8.40555538503
|
|
0.63078685108 -8.34118276079
|
|
0.64079934078 -8.27628435411
|
|
0.65081183047 -8.21091671115
|
|
0.66082432017 -8.14513542110
|
|
0.67083680987 -8.07899496506
|
|
0.68084929957 -8.01254859025
|
|
0.69086178927 -7.94584820913
|
|
0.70087427897 -7.87894432048
|
|
0.71088676867 -7.81188595137
|
|
0.72089925837 -7.74472061735
|
|
0.73091174807 -7.67749429907
|
|
0.74092423777 -7.61025143245
|
|
0.75093672747 -7.54303491239
|
|
0.76094921717 -7.47588610496
|
|
0.77096170687 -7.40884486941
|
|
0.78097419657 -7.34194958619
|
|
0.79098668627 -7.27523719027
|
|
0.80099917597 -7.20874320835
|
|
0.81101166567 -7.14250179834
|
|
0.82102415537 -7.07654579045
|
|
0.83103664507 -7.01090672837
|
|
0.84104913477 -6.94561491022
|
|
0.85106162447 -6.88069942758
|
|
0.86107411417 -6.81618820342
|
|
0.87108660387 -6.75210802656
|
|
0.88109909357 -6.68848458381
|
|
0.89111158327 -6.62534248815
|
|
0.90112407297 -6.56270530336
|
|
0.91113656266 -6.50059556485
|
|
0.92114905236 -6.43903479599
|
|
0.93116154206 -6.37804352029
|
|
0.94117403176 -6.31764126956
|
|
0.95118652146 -6.25784658736
|
|
0.96119901116 -6.19867702822
|
|
0.97121150086 -6.14014915343
|
|
0.98122399056 -6.08227852202
|
|
0.99123648026 -6.02507967822
|
|
1.00124896996 -5.96856613572
|
|
1.01126145966 -5.91275035814
|
|
1.02127394936 -5.85764373660
|
|
1.03128643906 -5.80325656467
|
|
1.04129892876 -5.74959801054
|
|
1.05131141846 -5.69667608727
|
|
1.06132390816 -5.64449762071
|
|
1.07133639786 -5.59306821615
|
|
1.08134888756 -5.54239222343
|
|
1.09136137726 -5.49247270047
|
|
1.10137386696 -5.44331137666
|
|
1.11138635666 -5.39490861471
|
|
1.12139884636 -5.34726337239
|
|
1.13141133606 -5.30037316385
|
|
1.14142382576 -5.25423402021
|
|
1.15143631546 -5.20884045050
|
|
1.16144880516 -5.16418540212
|
|
1.17146129485 -5.12026022112
|
|
1.18147378455 -5.07705461559
|
|
1.19148627425 -5.03455661176
|
|
1.20149876395 -4.99275249881
|
|
1.21151125365 -4.95162685716
|
|
1.22152374335 -4.91116362456
|
|
1.23153623305 -4.87134687523
|
|
1.24154872275 -4.83216145630
|
|
1.25156121245 -4.79359264474
|
|
1.26157370215 -4.75562623865
|
|
1.27158619185 -4.71824850652
|
|
1.28159868155 -4.68144617547
|
|
1.29161117125 -4.64520640904
|
|
1.30162366095 -4.60951678783
|
|
1.31163615065 -4.57436529082
|
|
1.32164864035 -4.53974027736
|
|
1.33166113005 -4.50563046957
|
|
1.34167361975 -4.47202493603
|
|
1.35168610945 -4.43891307450
|
|
1.36169859915 -4.40628459482
|
|
1.37171108885 -4.37412949363
|
|
1.38172357855 -4.34243803045
|
|
1.39173606825 -4.31120069560
|
|
1.40174855795 -4.28040819853
|
|
1.41176104765 -4.25005145678
|
|
1.42177353735 -4.22012158842
|
|
1.43178602704 -4.19060990285
|
|
1.44179851674 -4.16150788539
|
|
1.45181100644 -4.13280719247
|
|
1.46182349614 -4.10449964651
|
|
1.47183598584 -4.07657724739
|
|
1.48184847554 -4.04903218100
|
|
1.49186096524 -4.02185685182
|
|
1.50187345494 -3.99504387701
|
|
1.51188594464 -3.96858605978
|
|
1.52189843434 -3.94247639365
|
|
1.53191092404 -3.91670805478
|
|
1.54192341374 -3.89127439571
|
|
1.55193590344 -3.86616893965
|
|
1.56194839314 -3.84138537498
|
|
1.57196088284 -3.81691754998
|
|
1.58197337254 -3.79275946813
|
|
1.59198586224 -3.76890528324
|
|
1.60199835194 -3.74534929473
|
|
1.61201084164 -3.72208594326
|
|
1.62202333134 -3.69910980670
|
|
1.63203582104 -3.67641559591
|
|
1.64204831074 -3.65399815092
|
|
1.65206080044 -3.63185243703
|
|
1.66207329014 -3.60997354109
|
|
1.67208577984 -3.58835666797
|
|
1.68209826954 -3.56699713723
|
|
1.69211075923 -3.54589037966
|
|
1.70212324893 -3.52503193360
|
|
1.71213573863 -3.50441744253
|
|
1.72214822833 -3.48404265327
|
|
1.73216071803 -3.46390341183
|
|
1.74217320773 -3.44399565945
|
|
1.75218569743 -3.42431542993
|
|
1.76219818713 -3.40485884506
|
|
1.77221067683 -3.38562211297
|
|
1.78222316653 -3.36660152834
|
|
1.79223565623 -3.34779346875
|
|
1.80224814593 -3.32919439194
|
|
1.81226063563 -3.31080083397
|
|
1.82227312533 -3.29260940708
|
|
1.83228561503 -3.27461679757
|
|
1.84229810473 -3.25681976377
|
|
1.85231059443 -3.23921513408
|
|
1.86232308413 -3.22179980512
|
|
1.87233557383 -3.20457073989
|
|
1.88234806353 -3.18752496600
|
|
1.89236055323 -3.17065957401
|
|
1.90237304293 -3.15397171576
|
|
1.91238553263 -3.13745860267
|
|
1.92239802233 -3.12111750422
|
|
1.93241051203 -3.10494574655
|
|
1.94242300172 -3.08894071098
|
|
1.95243549142 -3.07309983251
|
|
1.96244798112 -3.05742059845
|
|
1.97246047082 -3.04190054707
|
|
1.98247296052 -3.02653726648
|
|
1.99248545022 -3.01132839331
|
|
2.00249793992 -2.99627161139
|
|
2.01251042962 -2.98136465063
|
|
2.02252291932 -2.96660528589
|
|
2.03253540902 -2.95199133592
|
|
2.04254789872 -2.93752066223
|
|
2.05256038842 -2.92319116805
|
|
2.06257287812 -2.90900079730
|
|
2.07258536782 -2.89494753365
|
|
2.08259785752 -2.88102939956
|
|
2.09261034722 -2.86724445534
|
|
2.10262283692 -2.85359079822
|
|
2.11263532662 -2.84006656153
|
|
2.12264781632 -2.82666991380
|
|
2.13266030602 -2.81339905797
|
|
2.14267279572 -2.80025223059
|
|
2.15268528542 -2.78722770098
|
|
2.16269777512 -2.77432377052
|
|
2.17271026482 -2.76153877191
|
|
2.18272275452 -2.74887106844
|
|
2.19273524422 -2.73631905332
|
|
2.20274773391 -2.72388114894
|
|
2.21276022361 -2.71155580624
|
|
2.22277271331 -2.69934150408
|
|
2.23278520301 -2.68723674861
|
|
2.24279769271 -2.67524007268
|
|
2.25281018241 -2.66335003518
|
|
2.26282267211 -2.65156522056
|
|
2.27283516181 -2.63988423817
|
|
2.28284765151 -2.62830572178
|
|
2.29286014121 -2.61682832902
|
|
2.30287263091 -2.60545074085
|
|
2.31288512061 -2.59417166108
|
|
2.32289761031 -2.58298981586
|
|
2.33291010001 -2.57190395322
|
|
2.34292258971 -2.56091284262
|
|
2.35293507941 -2.55001527445
|
|
2.36294756911 -2.53921005958
|
|
2.37296005881 -2.52849602897
|
|
2.38297254851 -2.51787203318
|
|
2.39298503821 -2.50733694204
|
|
2.40299752791 -2.49688964424
|
|
2.41301001761 -2.48652904691
|
|
2.42302250731 -2.47625407524
|
|
2.43303499701 -2.46606367211
|
|
2.44304748671 -2.45595679774
|
|
2.45305997641 -2.44593242929
|
|
2.46307246610 -2.43598956057
|
|
2.47308495580 -2.42612720166
|
|
2.48309744550 -2.41634437867
|
|
2.49310993520 -2.40664013333
|
|
2.50312242490 -2.39701352271
|
|
2.51313491460 -2.38746361888
|
|
2.52314740430 -2.37798950864
|
|
2.53315989400 -2.36859029322
|
|
2.54317238370 -2.35926508802
|
|
2.55318487340 -2.35001302233
|
|
2.56319736310 -2.34083323903
|
|
2.57320985280 -2.33172489435
|
|
2.58322234250 -2.32268715762
|
|
2.59323483220 -2.31371921096
|
|
2.60324732190 -2.30482024910
|
|
2.61325981160 -2.29598947909
|
|
2.62327230130 -2.28722612010
|
|
2.63328479100 -2.27852940316
|
|
2.64329728070 -2.26989857097
|
|
2.65330977040 -2.26133287766
|
|
2.66332226010 -2.25283158858
|
|
2.67333474980 -2.24439398005
|
|
2.68334723950 -2.23601933924
|
|
2.69335972920 -2.22770696388
|
|
2.70337221890 -2.21945616213
|
|
2.71338470860 -2.21126625238
|
|
2.72339719829 -2.20313656300
|
|
2.73340968799 -2.19506643223
|
|
2.74342217769 -2.18705520795
|
|
2.75343466739 -2.17910224751
|
|
2.76344715709 -2.17120691764
|
|
2.77345964679 -2.16336859415
|
|
2.78347213649 -2.15558666190
|
|
2.79348462619 -2.14786051450
|
|
2.80349711589 -2.14018955424
|
|
2.81350960559 -2.13257319191
|
|
2.82352209529 -2.12501084668
|
|
2.83353458499 -2.11750194592
|
|
2.84354707469 -2.11004592509
|
|
2.85355956439 -2.10264222755
|
|
2.86357205409 -2.09529030445
|
|
2.87358454379 -2.08798961459
|
|
2.88359703349 -2.08073962430
|
|
2.89360952319 -2.07353980726
|
|
2.90362201289 -2.06638964443
|
|
2.91363450259 -2.05928862391
|
|
2.92364699229 -2.05223624080
|
|
2.93365948199 -2.04523199710
|
|
2.94367197169 -2.03827540160
|
|
2.95368446139 -2.03136596975
|
|
2.96369695109 -2.02450322351
|
|
2.97370944079 -2.01768669132
|
|
2.98372193048 -2.01091590792
|
|
2.99373442018 -2.00419041429
|
|
3.00374690988 -1.99750975752
|
|
3.01375939958 -1.99087349073
|
|
3.02377188928 -1.98428117295
|
|
3.03378437898 -1.97773236906
|
|
3.04379686868 -1.97122664963
|
|
3.05380935838 -1.96476359087
|
|
3.06382184808 -1.95834277456
|
|
3.07383433778 -1.95196378788
|
|
3.08384682748 -1.94562622340
|
|
3.09385931718 -1.93932967895
|
|
3.10387180688 -1.93307375756
|
|
3.11388429658 -1.92685806738
|
|
3.12389678628 -1.92068222155
|
|
3.13390927598 -1.91454583818
|
|
3.14392176568 -1.90844854025
|
|
3.15393425538 -1.90238995550
|
|
3.16394674508 -1.89636971641
|
|
3.17395923478 -1.89038746009
|
|
3.18397172448 -1.88444282818
|
|
3.19398421418 -1.87853546687
|
|
3.20399670388 -1.87266502673
|
|
3.21400919358 -1.86683116269
|
|
3.22402168328 -1.86103353399
|
|
3.23403417298 -1.85527180407
|
|
3.24404666267 -1.84954564054
|
|
3.25405915237 -1.84385471508
|
|
3.26407164207 -1.83819870343
|
|
3.27408413177 -1.83257728525
|
|
3.28409662147 -1.82699014416
|
|
3.29410911117 -1.82143696758
|
|
3.30412160087 -1.81591744676
|
|
3.31413409057 -1.81043127664
|
|
3.32414658027 -1.80497815589
|
|
3.33415906997 -1.79955778674
|
|
3.34417155967 -1.79416987502
|
|
3.35418404937 -1.78881413006
|
|
3.36419653907 -1.78349026464
|
|
3.37420902877 -1.77819799497
|
|
3.38422151847 -1.77293704062
|
|
3.39423400817 -1.76770712446
|
|
3.40424649787 -1.76250797262
|
|
3.41425898757 -1.75733931446
|
|
3.42427147727 -1.75220088248
|
|
3.43428396697 -1.74709241232
|
|
3.44429645667 -1.74201364267
|
|
3.45430894637 -1.73696431528
|
|
3.46432143607 -1.73194417484
|
|
3.47433392577 -1.72695296904
|
|
3.48434641547 -1.72199044841
|
|
3.49435890517 -1.71705636639
|
|
3.50437139486 -1.71215047921
|
|
3.51438388456 -1.70727254589
|
|
3.52439637426 -1.70242232818
|
|
3.53440886396 -1.69759959055
|
|
3.54442135366 -1.69280410012
|
|
3.55443384336 -1.68803562662
|
|
3.56444633306 -1.68329394238
|
|
3.57445882276 -1.67857882230
|
|
3.58447131246 -1.67389004375
|
|
3.59448380216 -1.66922738661
|
|
3.60449629186 -1.66459063319
|
|
3.61450878156 -1.65997956822
|
|
3.62452127126 -1.65539397880
|
|
3.63453376096 -1.65083365442
|
|
3.64454625066 -1.64629838683
|
|
3.65455874036 -1.64178797011
|
|
3.66457123006 -1.63730220056
|
|
3.67458371976 -1.63284087670
|
|
3.68459620946 -1.62840379924
|
|
3.69460869916 -1.62399077103
|
|
3.70462118886 -1.61960159708
|
|
3.71463367856 -1.61523608451
|
|
3.72464616826 -1.61089404248
|
|
3.73465865796 -1.60657528225
|
|
3.74467114766 -1.60227961705
|
|
3.75468363735 -1.59800686214
|
|
3.76469612705 -1.59375683471
|
|
3.77470861675 -1.58952935390
|
|
3.78472110645 -1.58532424078
|
|
3.79473359615 -1.58114131829
|
|
3.80474608585 -1.57698041123
|
|
3.81475857555 -1.57284134627
|
|
3.82477106525 -1.56872395184
|
|
3.83478355495 -1.56462805822
|
|
3.84479604465 -1.56055349741
|
|
3.85480853435 -1.55650010321
|
|
3.86482102405 -1.55246771110
|
|
3.87483351375 -1.54845615828
|
|
3.88484600345 -1.54446528363
|
|
3.89485849315 -1.54049492767
|
|
3.90487098285 -1.53654493257
|
|
3.91488347255 -1.53261514208
|
|
3.92489596225 -1.52870540157
|
|
3.93490845195 -1.52481555800
|
|
3.94492094165 -1.52094545985
|
|
3.95493343135 -1.51709495718
|
|
3.96494592105 -1.51326390154
|
|
3.97495841075 -1.50945214599
|
|
3.98497090045 -1.50565954505
|
|
3.99498339015 -1.50188595468
|
|
4.00499587985 -1.49813123231
|
|
4.01500836954 -1.49439523677
|
|
4.02502085924 -1.49067782829
|
|
4.03503334894 -1.48697886853
|
|
4.04504583864 -1.48329822048
|
|
4.05505832834 -1.47963574850
|
|
4.06507081804 -1.47599131830
|
|
4.07508330774 -1.47236479688
|
|
4.08509579744 -1.46875605257
|
|
4.09510828714 -1.46516495496
|
|
4.10512077684 -1.46159137494
|
|
4.11513326654 -1.45803518463
|
|
4.12514575624 -1.45449625741
|
|
4.13515824594 -1.45097446788
|
|
4.14517073564 -1.44746969186
|
|
4.15518322534 -1.44398180636
|
|
4.16519571504 -1.44051068958
|
|
4.17520820474 -1.43705622088
|
|
4.18522069444 -1.43361828077
|
|
4.19523318414 -1.43019675090
|
|
4.20524567384 -1.42679151407
|
|
4.21525816354 -1.42340245415
|
|
4.22527065324 -1.42002945616
|
|
4.23528314294 -1.41667240617
|
|
4.24529563264 -1.41333119135
|
|
4.25530812234 -1.41000569991
|
|
4.26532061204 -1.40669582114
|
|
4.27533310173 -1.40340144533
|
|
4.28534559143 -1.40012246383
|
|
4.29535808113 -1.39685876899
|
|
4.30537057083 -1.39361025415
|
|
4.31538306053 -1.39037681366
|
|
4.32539555023 -1.38715834283
|
|
4.33540803993 -1.38395473795
|
|
4.34542052963 -1.38076589626
|
|
4.35543301933 -1.37759171593
|
|
4.36544550903 -1.37443209609
|
|
4.37545799873 -1.37128693676
|
|
4.38547048843 -1.36815613891
|
|
4.39548297813 -1.36503960439
|
|
4.40549546783 -1.36193723596
|
|
4.41550795753 -1.35884893725
|
|
4.42552044723 -1.35577461276
|
|
4.43553293693 -1.35271416787
|
|
4.44554542663 -1.34966750878
|
|
4.45555791633 -1.34663454256
|
|
4.46557040603 -1.34361517711
|
|
4.47558289573 -1.34060932115
|
|
4.48559538543 -1.33761688420
|
|
4.49560787513 -1.33463777662
|
|
4.50562036483 -1.33167190953
|
|
4.51563285453 -1.32871919487
|
|
4.52564534423 -1.32577954533
|
|
4.53565783392 -1.32285287440
|
|
4.54567032362 -1.31993909631
|
|
4.55568281332 -1.31703812606
|
|
4.56569530302 -1.31414987938
|
|
4.57570779272 -1.31127427275
|
|
4.58572028242 -1.30841122338
|
|
4.59573277212 -1.30556064919
|
|
4.60574526182 -1.30272246881
|
|
4.61575775152 -1.29989660160
|
|
4.62577024122 -1.29708296760
|
|
4.63578273092 -1.29428148754
|
|
4.64579522062 -1.29149208284
|
|
4.65580771032 -1.28871467559
|
|
4.66582020002 -1.28594918856
|
|
4.67583268972 -1.28319554517
|
|
4.68584517942 -1.28045366950
|
|
4.69585766912 -1.27772348628
|
|
4.70587015882 -1.27500492088
|
|
4.71588264852 -1.27229789930
|
|
4.72589513822 -1.26960234816
|
|
4.73590762792 -1.26691819472
|
|
4.74592011762 -1.26424536684
|
|
4.75593260732 -1.26158379298
|
|
4.76594509702 -1.25893340222
|
|
4.77595758672 -1.25629412422
|
|
4.78597007642 -1.25366588925
|
|
4.79598256611 -1.25104862812
|
|
4.80599505581 -1.24844227227
|
|
4.81600754551 -1.24584675367
|
|
4.82602003521 -1.24326200487
|
|
4.83603252491 -1.24068795897
|
|
4.84604501461 -1.23812454965
|
|
4.85605750431 -1.23557021198
|
|
# Core:__________________________
|
|
173 0.01000116946 1.72020114769 # npts, delta, cutoff
|
|
0.00000000000 3.48034822409
|
|
0.01000116946 3.47701172744
|
|
0.02000233893 3.46702017060
|
|
0.03000350839 3.45042730032
|
|
0.04000467785 3.42732217793
|
|
0.05000584732 3.39782843791
|
|
0.06000701678 3.36210325424
|
|
0.07000818624 3.32033602902
|
|
0.08000935571 3.27274681802
|
|
0.09001052517 3.21958451381
|
|
0.10001169463 3.16112480327
|
|
0.11001286410 3.09766792253
|
|
0.12001403356 3.02953623381
|
|
0.13001520302 2.95707165068
|
|
0.14001637249 2.88063293572
|
|
0.15001754195 2.80059290355
|
|
0.16001871141 2.71733555454
|
|
0.17001988088 2.63125317275
|
|
0.18002105034 2.54274340699
|
|
0.19002221980 2.45220638072
|
|
0.20002338927 2.36004183941
|
|
0.21002455873 2.26664638000
|
|
0.22002572819 2.17241077369
|
|
0.23002689766 2.07771741476
|
|
0.24002806712 1.98293791461
|
|
0.25002923658 1.88843085887
|
|
0.26003040605 1.79453974393
|
|
0.27003157551 1.70159111901
|
|
0.28003274497 1.60989292528
|
|
0.29003391444 1.51973306229
|
|
0.30003508390 1.43137817314
|
|
0.31003625336 1.34507266337
|
|
0.32003742283 1.26103794560
|
|
0.33003859229 1.17947191623
|
|
0.34003976175 1.10054865387
|
|
0.35004093122 1.02441834083
|
|
0.36004210068 0.95120738750
|
|
0.37004327014 0.88101876275
|
|
0.38004443961 0.81393250943
|
|
0.39004560907 0.75000643141
|
|
0.40004677853 0.68927693945
|
|
0.41004794800 0.63176003943
|
|
0.42004911746 0.57745244345
|
|
0.43005028692 0.52633278836
|
|
0.44005145639 0.47836294149
|
|
0.45005262585 0.43348937753
|
|
0.46005379531 0.39164460598
|
|
0.47005496478 0.35274863420
|
|
0.48005613424 0.31671044592
|
|
0.49005730370 0.28342948153
|
|
0.50005847317 0.25279710317
|
|
0.51005964263 0.22469803023
|
|
0.52006081209 0.19901173346
|
|
0.53006198155 0.17561377414
|
|
0.54006315102 0.15437707898
|
|
0.55006432048 0.13517314173
|
|
0.56006548994 0.11787314344
|
|
0.57006665941 0.10234898589
|
|
0.58006782887 0.08847423312
|
|
0.59006899833 0.07612495861
|
|
0.60007016780 0.06518049574
|
|
0.61007133726 0.05552409118
|
|
0.62007250672 0.04704346236
|
|
0.63007367619 0.03963126061
|
|
0.64007484565 0.03318544281
|
|
0.65007601511 0.02760955570
|
|
0.66007718458 0.02281293711
|
|
0.67007835404 0.01871083968
|
|
0.68007952350 0.01522448257
|
|
0.69008069297 0.01228103763
|
|
0.70008186243 0.00981355635
|
|
0.71008303189 0.00776084445
|
|
0.72008420136 0.00606729065
|
|
0.73008537082 0.00468265652
|
|
0.74008654028 0.00356183386
|
|
0.75008770975 0.00266457611
|
|
0.76008887921 0.00195520982
|
|
0.77009004867 0.00140233192
|
|
0.78009121814 0.00097849814
|
|
0.79009238760 0.00065990761
|
|
0.80009355706 0.00042608784
|
|
0.81009472653 0.00025958433
|
|
0.82009589599 0.00014565800
|
|
0.83009706545 0.00007199359
|
|
0.84009823492 0.00002842134
|
|
0.85009940438 0.00000665406
|
|
0.86010057384 0.00000004096
|
|
0.87010174331 0.00000333944
|
|
0.88010291277 0.00001250551
|
|
0.89010408223 0.00002450307
|
|
0.90010525170 0.00003713211
|
|
0.91010642116 0.00004887555
|
|
0.92010759062 0.00005876401
|
|
0.93010876009 0.00006625795
|
|
0.94010992955 0.00007114603
|
|
0.95011109901 0.00007345880
|
|
0.96011226848 0.00007339639
|
|
0.97011343794 0.00007126903
|
|
0.98011460740 0.00006744916
|
|
0.99011577687 0.00006233375
|
|
1.00011694633 0.00005631565
|
|
1.01011811579 0.00004976271
|
|
1.02011928526 0.00004300352
|
|
1.03012045472 0.00003631861
|
|
1.04012162418 0.00002993616
|
|
1.05012279365 0.00002403138
|
|
1.06012396311 0.00001872842
|
|
1.07012513257 0.00001410445
|
|
1.08012630204 0.00001019501
|
|
1.09012747150 0.00000700022
|
|
1.10012864096 0.00000449135
|
|
1.11012981043 0.00000261735
|
|
1.12013097989 0.00000131118
|
|
1.13013214935 0.00000049554
|
|
1.14013331882 0.00000008805
|
|
1.15013448828 0.00000000562
|
|
1.16013565774 0.00000016807
|
|
1.17013682721 0.00000050100
|
|
1.18013799667 0.00000093779
|
|
1.19013916613 0.00000142102
|
|
1.20014033560 0.00000190322
|
|
1.21014150506 0.00000234701
|
|
1.22014267452 0.00000272484
|
|
1.23014384399 0.00000301838
|
|
1.24014501345 0.00000321760
|
|
1.25014618291 0.00000331962
|
|
1.26014735238 0.00000332756
|
|
1.27014852184 0.00000324924
|
|
1.28014969130 0.00000309595
|
|
1.29015086077 0.00000288129
|
|
1.30015203023 0.00000262009
|
|
1.31015319969 0.00000232745
|
|
1.32015436916 0.00000201799
|
|
1.33015553862 0.00000170519
|
|
1.34015670808 0.00000140090
|
|
1.35015787755 0.00000111506
|
|
1.36015904701 0.00000085548
|
|
1.37016021647 0.00000062779
|
|
1.38016138594 0.00000043550
|
|
1.39016255540 0.00000028016
|
|
1.40016372486 0.00000016153
|
|
1.41016489433 0.00000007786
|
|
1.42016606379 0.00000002618
|
|
1.43016723325 0.00000000263
|
|
1.44016840272 0.00000000268
|
|
1.45016957218 0.00000002152
|
|
1.46017074164 0.00000005422
|
|
1.47017191111 0.00000009602
|
|
1.48017308057 0.00000014252
|
|
1.49017425003 0.00000018978
|
|
1.50017541950 0.00000023446
|
|
1.51017658896 0.00000027387
|
|
1.52017775842 0.00000030601
|
|
1.53017892789 0.00000032955
|
|
1.54018009735 0.00000034380
|
|
1.55018126681 0.00000034866
|
|
1.56018243627 0.00000034452
|
|
1.57018360574 0.00000033218
|
|
1.58018477520 0.00000031278
|
|
1.59018594466 0.00000028767
|
|
1.60018711413 0.00000025832
|
|
1.61018828359 0.00000022625
|
|
1.62018945305 0.00000019294
|
|
1.63019062252 0.00000015977
|
|
1.64019179198 0.00000012797
|
|
1.65019296144 0.00000009858
|
|
1.66019413091 0.00000007239
|
|
1.67019530037 0.00000005000
|
|
1.68019646983 0.00000003175
|
|
1.69019763930 0.00000001776
|
|
1.70019880876 0.00000000804
|
|
1.71019997822 0.00000000242
|
|
1.72020114769 0.00000000000
|
|
<pseudopotential_input_file>
|
|
# atsym z nc nv iexc psfile
|
|
O 8 1 2 -001012 psp8
|
|
# n l f
|
|
1 0 2.0
|
|
2 0 2.0
|
|
2 1 4.0
|
|
# lmax
|
|
2
|
|
# l rc ep ncon nbas qcut
|
|
0 1.35 0.0 4 8 8.4
|
|
1 1.45 0.0 4 8 9.3
|
|
2 1.35 0.1 4 8 6.0
|
|
# lloc lpopt rc5 dvloc0
|
|
4 5 1.2 0.0
|
|
# l nproj debl
|
|
0 2 1.0
|
|
1 2 1.0
|
|
2 1 1.0
|
|
# icmod fcfact rcfact
|
|
3 4.0 1.5
|
|
# epsh1 epsh2 depsh
|
|
-12.0 12.0 0.02
|
|
# rlmax drl
|
|
6.0 0.01
|
|
</pseudopotential_input_file>
|