210 significant shell pairs computed in 0.000162 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.621348 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 1 Number of spin-down electron 1 Total number of electron 2 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 1.5117809004 ------------------ Nuclear repulsion energy = 0.6614715133 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Atom n. 2 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Number of shells 20 ------------------ ------------------ Number of basis functions 70 ------------------ Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 1.252 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -1.0696423367 | -0.7559247827 | 1.000000 | | 2 | -1.1263188272 | -0.6613551648 | 0.027515 | | 3 | -1.1292628203 | -0.6435188409 | 0.012238 | | 4 | -1.1299728106 | -0.6397137192 | 0.008202 | | 5 | -1.1303263905 | -0.6387216258 | 0.006148 | | 6 | -1.1305196957 | -0.6383907205 | 0.004588 | | 7 | -1.1306264944 | -0.6382534838 | 0.003418 | | 8 | -1.1306856074 | -0.6381877747 | 0.002545 | | 9 | -1.1307183457 | -0.6381537858 | 0.001895 | | 10 | -1.1307364819 | -0.6381355363 | 0.001411 | | 11 | -1.1307465305 | -0.6381255675 | 0.001050 | | 12 | -1.1307520985 | -0.6381200792 | 0.000782 | | 13 | -1.1307551839 | -0.6381170469 | 0.000582 | | 14 | -1.1307568936 | -0.6381153688 | 0.000433 | | 15 | -1.1307578410 | -0.6381144394 | 0.000322 | | 16 | -1.1307583661 | -0.6381139245 | 0.000240 | | 17 | -1.1307586570 | -0.6381136393 | 0.000179 | | 18 | -1.1307588183 | -0.6381134812 | 0.000133 | | 19 | -1.1307589076 | -0.6381133936 | 0.000099 | | 20 | -1.1307589571 | -0.6381133450 | 0.000074 | | 21 | -1.1307589846 | -0.6381133181 | 0.000055 | | 22 | -1.1307589998 | -0.6381133032 | 0.000041 | | 23 | -1.1307590082 | -0.6381132950 | 0.000030 | | 24 | -1.1307590129 | -0.6381132904 | 0.000023 | | 25 | -1.1307590155 | -0.6381132879 | 0.000017 | | 26 | -1.1307590169 | -0.6381132864 | 0.000013 | | 27 | -1.1307590177 | -0.6381132857 | 0.000009 | | 28 | -1.1307590181 | -0.6381132852 | 0.000007 | | 29 | -1.1307590184 | -0.6381132850 | 0.000005 | | 30 | -1.1307590185 | -0.6381132849 | 0.000004 | | 31 | -1.1307590186 | -0.6381132848 | 0.000003 | | 32 | -1.1307590186 | -0.6381132848 | 0.000002 | | 33 | -1.1307590186 | -0.6381132847 | 0.000002 | | 34 | -1.1307590187 | -0.6381132847 | 0.000001 | | 35 | -1.1307590187 | -0.6381132847 | 0.000001 | | 36 | -1.1307590187 | -0.6381132847 | 0.000001 | | 37 | -1.1307590187 | -0.6381132847 | 0.000000 | | 38 | -1.1307590187 | -0.6381132847 | 0.000000 | | 39 | -1.1307590187 | -0.6381132847 | 0.000000 | | 40 | -1.1307590187 | -0.6381132847 | 0.000000 | | 41 | -1.1307590187 | -0.6381132847 | 0.000000 | | 42 | -1.1307590187 | -0.6381132847 | 0.000000 | | 43 | -1.1307590187 | -0.6381132847 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.4303438167 au One-electron a energy: -1.2151719083 au One-electron b energy: -1.2151719083 au Kinetic energy: 1.0683946956 au Kinetic a energy: 0.5341973478 au Kinetic b energy: 0.5341973478 au Potential energy: -3.4987385123 au Potential a energy: -1.7493692561 au Potential b energy: -1.7493692561 au ------------------------------------------------- Two-electron energy: 0.6381132847 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.6381132847 au Two-electron bb energy: 0.0000000000 au Hartree energy: 1.2762265694 au Hartree aa energy: 0.3190566423 au Hartree ab energy: 0.6381132847 au Hartree bb energy: 0.3190566424 au Exchange energy: -0.6381132847 au Exchange a energy: -0.3190566423 au Exchange b energy: -0.3190566424 au ------------------------------------------------- Electronic energy: -1.7922305320 au Nuclear repulsion: 0.6614715133 au UHF energy: -1.1307590187 au ------------------------------------------------- UHF HOMO a energy: -15.702565 eV UHF LUMO a energy: 3.726177 eV UHF HOMOa-LUMOa gap: 19.428742 eV ------------------------------------------------- UHF HOMO b energy: -15.702565 eV UHF LUMO b energy: 3.726177 eV UHF HOMOb-LUMOb gap : 19.428742 eV ------------------------------------------------- S (exact) : 1.000000 S : 1.000000 (exact) : 0.000000 : 0.000000 ------------------------------------------------- Dipole moment (Debye) X Y Z Tot. 0.000000 0.000000 0.000000 0.000000 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.80579713 0.41357361 0.03247282 0.00000000 0.00000000 2 -0.03604071 0.38587769 0.17642235 0.00000000 0.00000000 3 -0.13432250 -0.61518886 -1.56021765 0.00000000 0.00000000 4 -0.13457643 2.53271662 1.10976283 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 0.43207310 0.20177913 6 0.00000000 0.00000000 0.00000000 0.20177913 -0.43207310 7 0.00481556 -0.03755219 0.02779782 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 -1.54228875 -0.72025237 9 0.00000000 0.00000000 0.00000000 -0.72025237 1.54228875 10 0.01140345 0.29551241 -0.15181399 0.00000000 0.00000000 11 0.00000000 0.00000000 0.00000000 0.75878562 0.35435462 12 0.00000000 0.00000000 0.00000000 0.35435462 -0.75878562 13 0.01856291 0.17970660 0.05397059 0.00000000 0.00000000 14 0.00101091 0.00571430 0.01282246 0.00000000 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00021465 0.00010024 17 0.00101091 0.00571430 0.01282246 0.00000000 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00010024 -0.00021465 19 0.00282752 0.02113450 0.01447111 0.00000000 0.00000000 20 -0.00012942 0.10507208 0.19172460 0.00000000 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00389489 0.00181892 23 -0.00012942 0.10507208 0.19172460 0.00000000 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00181892 -0.00389489 25 0.00256892 0.24999857 0.19539659 0.00000000 0.00000000 26 0.00000000 0.00000000 0.00000000 0.63216759 0.29522371 27 0.00000000 0.00000000 0.00000000 0.13202806 -0.28271394 28 0.00001289 -0.02356880 0.02048596 0.00000000 0.00000000 29 0.00000000 0.00000000 0.00000000 0.28271394 0.13202806 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.28090072 0.13118128 32 0.00000000 0.00000000 0.00000000 0.29522371 -0.63216759 33 0.00001289 -0.02356880 0.02048596 0.00000000 0.00000000 34 0.00000000 0.00000000 0.00000000 0.13118128 -0.28090072 35 0.00037365 -0.02723549 0.07019363 0.00000000 0.00000000 36 0.80579781 -0.41357320 0.03247284 0.00000000 0.00000000 37 -0.03604062 -0.38587767 0.17642274 0.00000000 0.00000000 38 -0.13432224 0.61518805 -1.56021844 0.00000000 0.00000000 39 -0.13457628 -2.53271607 1.10976510 0.00000000 0.00000000 40 0.00000000 0.00000000 0.00000000 0.43207318 0.20177916 41 0.00000000 0.00000000 0.00000000 0.20177916 -0.43207318 42 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0.00000000 59 0.00000000 0.00000000 0.00000000 -0.00181893 0.00389491 60 0.00256893 -0.24999848 0.19539687 0.00000000 0.00000000 61 0.00000000 0.00000000 0.00000000 0.63216771 0.29522376 62 0.00000000 0.00000000 0.00000000 0.13202808 -0.28271399 63 -0.00001289 -0.02356882 -0.02048594 0.00000000 0.00000000 64 0.00000000 0.00000000 0.00000000 0.28271399 0.13202808 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 0.28090078 0.13118131 67 0.00000000 0.00000000 0.00000000 0.29522376 -0.63216771 68 -0.00001289 -0.02356882 -0.02048594 0.00000000 0.00000000 69 0.00000000 0.00000000 0.00000000 0.13118131 -0.28090078 70 -0.00037364 -0.02723556 -0.07019361 0.00000000 0.00000000 6 7 8 9 10 1 0.09831112 0.23989777 0.00000000 0.00000000 -1.78412756 2 -1.20052464 -0.04032338 0.00000000 0.00000000 -0.90213039 3 1.74418783 -1.23556036 0.00000000 0.00000000 4.12678159 4 -3.03558383 0.43456812 0.00000000 0.00000000 -0.28317155 5 0.00000000 0.00000000 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1.19278649 36 0.00000000 -0.94610084 -2.57878207 57.78540147 59.64707999 37 0.00000000 -34.97575612 1.66642510 -26.93757287 -32.61967017 38 0.00000000 -4.22739210 -0.90928143 -32.89603774 -42.04366932 39 0.00000000 -0.46524696 0.53110259 -16.54231072 -16.33865902 40 0.13781755 0.00000000 0.00000000 0.00000000 0.00000000 41 -0.04322976 0.00000000 0.00000000 0.00000000 0.00000000 42 0.00000000 -17.50633468 4.84098844 -0.80866612 0.52517135 43 1.24837722 0.00000000 0.00000000 0.00000000 0.00000000 44 -0.39158326 0.00000000 0.00000000 0.00000000 0.00000000 45 -0.00000000 81.82364071 -10.99140985 1.20898397 1.98401193 46 0.41169380 0.00000000 0.00000000 0.00000000 0.00000000 47 -0.12913757 0.00000000 0.00000000 0.00000000 0.00000000 48 0.00000000 4.83159258 1.35696212 0.21503146 3.26514460 49 0.00000000 -0.11337477 -0.08600035 3.66887410 3.81356524 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -1.39711054 0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 -0.11337477 -0.08600035 3.66887410 3.81356524 53 0.43823701 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 -1.44102859 -3.08407151 3.45836391 3.11630983 55 0.00000000 -3.79782914 0.48253859 3.15815038 3.81504119 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -1.26309252 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 -3.79782914 0.48253859 3.15815038 3.81504119 59 0.39619906 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 -18.81955514 0.46483260 2.33125503 1.49610976 61 -0.17990280 0.00000000 0.00000000 0.00000000 0.00000000 62 0.02523662 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 -11.98312797 2.17208164 -0.44526928 0.29198891 64 -0.08045498 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 1.55645401 0.00000000 0.00000000 0.00000000 0.00000000 67 0.05643080 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 -11.98312797 2.17208164 -0.44526928 0.29198891 69 -0.48821888 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 -23.62742274 6.59370641 0.21799165 1.19278650 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.57705862 2 0.13693448 3 0.21349167 4 0.45602971 5 0.45602971 6 0.46924722 7 0.73890828 8 0.75646033 9 0.75646033 10 1.06275997 11 1.06496623 12 1.32498468 13 1.70188506 14 1.70188506 15 1.93293091 16 1.93293091 17 2.03301077 18 2.17773254 19 2.17773254 20 2.47052991 21 2.47052991 22 2.53132318 23 2.53132318 24 2.58347850 25 2.93776044 26 3.23850395 27 3.23850395 28 3.27740196 29 3.43687701 30 4.28246350 31 4.28246350 32 4.44877315 33 4.84044109 34 4.84044109 35 4.98348016 36 5.71692077 37 5.71692077 38 6.08647803 39 6.08647803 40 6.66022238 41 6.66022238 42 7.39622304 43 7.39622304 44 7.47440787 45 7.47440787 46 7.56996526 47 7.69765332 48 7.69765332 49 7.70367077 50 8.02375628 51 8.02375628 52 8.30317487 53 8.30317487 54 8.74477733 55 8.87617880 56 8.87617880 57 9.44279413 58 9.52191064 59 9.81773083 60 9.81773083 61 9.84288571 62 9.84288571 63 9.92686324 64 12.03962931 65 12.13003330 66 12.13003330 67 12.24953167 68 15.27182360 69 24.68579228 70 25.69592662 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.57705862 2 0.13693448 3 0.21349167 4 0.45602971 5 0.45602971 6 0.46924722 7 0.73890828 8 0.75646033 9 0.75646033 10 1.06275997 11 1.06496623 12 1.32498468 13 1.70188506 14 1.70188506 15 1.93293091 16 1.93293091 17 2.03301077 18 2.17773254 19 2.17773254 20 2.47052991 21 2.47052991 22 2.53132318 23 2.53132318 24 2.58347850 25 2.93776044 26 3.23850395 27 3.23850395 28 3.27740196 29 3.43687701 30 4.28246350 31 4.28246350 32 4.44877315 33 4.84044109 34 4.84044109 35 4.98348016 36 5.71692077 37 5.71692077 38 6.08647803 39 6.08647803 40 6.66022238 41 6.66022238 42 7.39622304 43 7.39622304 44 7.47440787 45 7.47440787 46 7.56996526 47 7.69765332 48 7.69765332 49 7.70367077 50 8.02375628 51 8.02375628 52 8.30317487 53 8.30317487 54 8.74477733 55 8.87617880 56 8.87617880 57 9.44279413 58 9.52191064 59 9.81773083 60 9.81773083 61 9.84288571 62 9.84288571 63 9.92686324 64 12.03962931 65 12.13003330 66 12.13003330 67 12.24953167 68 15.27182360 69 24.68579228 70 25.69592662 Total CPU time for UHF = 3.664 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.802 seconds ************************************************ | One-shot G0W0 calculation | | *** Unrestricted version *** | ************************************************ Tamm-Dancoff approximation activated! ------------------------------------------------------------- RPA@UHF calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.713993 | 19.428742 | | 2 | 0.757618 | 20.615828 | | 3 | 0.790550 | 21.511969 | | 4 | 0.846642 | 23.038310 | | 5 | 1.033088 | 28.111765 | | 6 | 1.033088 | 28.111765 | | 7 | 1.046306 | 28.471432 | | 8 | 1.132967 | 30.829594 | | 9 | 1.132967 | 30.829594 | | 10 | 1.183593 | 32.207210 | | 11 | 1.315967 | 35.809283 | | 12 | 1.333519 | 36.286899 | | 13 | 1.333519 | 36.286899 | | 14 | 1.363166 | 37.093636 | | 15 | 1.365280 | 37.151165 | | 16 | 1.365280 | 37.151165 | | 17 | 1.639819 | 44.621737 | | 18 | 1.642025 | 44.681772 | | 19 | 1.661934 | 45.223518 | | 20 | 1.747391 | 47.548941 | ------------------------------------------------------------- *** Quasiparticle energies obtained by linearization *** -------------------------------------------------------------------------------------------------------------------------------- Unrestricted one-shot G0W0 calculation (eV) -------------------------------------------------------------------------------------------------------------------------------- | | e_HF | Sig_c | Z | e_QP | | #| up dw | up dw | up dw | up dw | -------------------------------------------------------------------------------------------------------------------------------- | 1| -15.702565 -15.702565| -0.445422 -0.445422| 0.953618 0.953618| -16.127328 -16.127328| | 2| 3.726177 3.726177| -0.266267 -0.266267| 0.990818 0.990818| 3.462355 3.462355| | 3| 5.809404 5.809404| -0.243366 -0.243366| 0.993057 0.993057| 5.567728 5.567728| | 4| 12.409201 12.409201| -0.581174 -0.581174| 0.984880 0.984880| 11.836814 11.836814| | 5| 12.409201 12.409201| -0.581174 -0.581174| 0.984880 0.984880| 11.836814 11.836814| | 6| 12.768867 12.768867| -0.747324 -0.747324| 0.975297 0.975297| 12.040005 12.040005| | 7| 20.106718 20.106718| -0.891153 -0.891153| 0.932403 0.932403| 19.275805 19.275805| | 8| 20.584334 20.584334| -0.658117 -0.658117| 0.973950 0.973950| 19.943361 19.943361| | 9| 20.584334 20.584334| -0.658117 -0.658117| 0.973950 0.973950| 19.943361 19.943361| | 10| 28.919172 28.919172| 1.424133 1.424133| 0.075738 0.075738| 29.027032 29.027032| | 11| 28.979207 28.979207| -0.535666 -0.535666| 0.967275 0.967275| 28.461070 28.461070| | 12| 36.054670 36.054670| 3.738070 3.738070| 0.046948 0.046948| 36.230163 36.230163| | 13| 46.310651 46.310651| -1.307421 -1.307421| 0.907506 0.907506| 45.124159 45.124159| | 14| 46.310651 46.310651| -1.307421 -1.307421| 0.907506 0.907506| 45.124159 45.124159| | 15| 52.597729 52.597729| -0.741290 -0.741290| 0.896768 0.896768| 51.932964 51.932964| | 16| 52.597729 52.597729| -0.741290 -0.741290| 0.896768 0.896768| 51.932964 51.932964| | 17| 55.321041 55.321041| -1.668827 -1.668827| 0.646104 0.646104| 54.242805 54.242805| | 18| 59.259121 59.259121| -1.626827 -1.626827| 0.834224 0.834224| 57.901983 57.901983| | 19| 59.259121 59.259121| -1.626827 -1.626827| 0.834224 0.834224| 57.901983 57.901983| | 20| 67.226543 67.226543| -1.267201 -1.267201| 0.855870 0.855870| 66.141984 66.141984| | 21| 67.226543 67.226543| -1.267201 -1.267201| 0.855870 0.855870| 66.141984 66.141984| | 22| 68.880812 68.880812| -1.539833 -1.539833| 0.869349 0.869349| 67.542159 67.542159| | 23| 68.880812 68.880812| -1.539833 -1.539833| 0.869349 0.869349| 67.542159 67.542159| | 24| 70.300031 70.300031| -1.991060 -1.991060| 0.795956 0.795956| 68.715234 68.715234| | 25| 79.940533 79.940533| 1.712921 1.712921| 0.429418 0.429418| 80.676092 80.676092| | 26| 88.124181 88.124181| 2.589248 2.589248| 0.069712 0.069712| 88.304683 88.304683| | 27| 88.124181 88.124181| 2.589248 2.589248| 0.069712 0.069712| 88.304683 88.304683| | 28| 89.182650 89.182650| -2.623540 -2.623540| 0.070629 0.070629| 88.997352 88.997352| | 29| 93.522187 93.522187| 0.087908 0.087908| 0.320898 0.320898| 93.550397 93.550397| | 30| 116.531767 116.531767| -0.239417 -0.239417| 0.598566 0.598566| 116.388460 116.388460| | 31| 116.531767 116.531767| -0.239417 -0.239417| 0.598566 0.598566| 116.388460 116.388460| | 32| 121.057284 121.057284| -6.547273 -6.547273| 0.055874 0.055874| 120.691462 120.691462| | 33| 131.715111 131.715111| -2.430543 -2.430543| 0.365585 0.365585| 130.826542 130.826542| | 34| 131.715111 131.715111| -2.430543 -2.430543| 0.365585 0.365585| 130.826542 130.826542| | 35| 135.607402 135.607402| -1.403069 -1.403069| 0.302293 0.302293| 135.183265 135.183265| | 36| 155.565338 155.565338| -0.658760 -0.658760| 0.930866 0.930866| 154.952121 154.952121| | 37| 155.565338 155.565338| -0.658760 -0.658760| 0.930866 0.930866| 154.952121 154.952121| | 38| 165.621503 165.621503| -0.116972 -0.116972| 0.561498 0.561498| 165.555823 165.555823| | 39| 165.621503 165.621503| -0.116972 -0.116972| 0.561498 0.561498| 165.555823 165.555823| | 40| 181.233882 181.233882| -2.087830 -2.087830| 0.736288 0.736288| 179.696638 179.696638| | 41| 181.233882 181.233882| -2.087830 -2.087830| 0.736288 0.736288| 179.696638 179.696638| | 42| 201.261480 201.261480| 4.225048 4.225048| 0.054393 0.054393| 201.491293 201.491293| | 43| 201.261480 201.261480| 4.225048 4.225048| 0.054393 0.054393| 201.491293 201.491293| | 44| 203.388998 203.388998| -1.658422 -1.658422| 0.817898 0.817898| 202.032578 202.032578| | 45| 203.388998 203.388998| -1.658422 -1.658422| 0.817898 0.817898| 202.032578 202.032578| | 46| 205.989247 205.989247| -1.623681 -1.623681| 0.768181 0.768181| 204.741966 204.741966| | 47| 209.463816 209.463816| -0.890704 -0.890704| 0.772572 0.772572| 208.775684 208.775684| | 48| 209.463816 209.463816| -0.890704 -0.890704| 0.772572 0.772572| 208.775684 208.775684| | 49| 209.627559 209.627559| -0.604675 -0.604675| 0.677339 0.677339| 209.217990 209.217990| | 50| 218.337529 218.337529| -4.641666 -4.641666| 0.141757 0.141757| 217.679541 217.679541| | 51| 218.337529 218.337529| -4.641666 -4.641666| 0.141757 0.141757| 217.679541 217.679541| | 52| 225.940897 225.940897| -2.209719 -2.209719| 0.201954 0.201954| 225.494636 225.494636| | 53| 225.940897 225.940897| -2.209719 -2.209719| 0.201954 0.201954| 225.494636 225.494636| | 54| 237.957512 237.957512| -3.664247 -3.664247| 0.088871 0.088871| 237.631868 237.631868| | 55| 241.533128 241.533128| -3.044855 -3.044855| 0.597883 0.597883| 239.712661 239.712661| | 56| 241.533128 241.533128| -3.044855 -3.044855| 0.597883 0.597883| 239.712661 239.712661| | 57| 256.951516 256.951516| -2.727388 -2.727388| 0.886046 0.886046| 254.534924 254.534924| | 58| 259.104386 259.104386| -3.276722 -3.276722| 0.558915 0.558915| 257.272977 257.272977| | 59| 267.154063 267.154063| -2.234449 -2.234449| 0.561125 0.561125| 265.900258 265.900258| | 60| 267.154063 267.154063| -2.234449 -2.234449| 0.561125 0.561125| 265.900258 265.900258| | 61| 267.838563 267.838563| -2.868304 -2.868304| 0.675245 0.675245| 265.901756 265.901756| | 62| 267.838563 267.838563| -2.868304 -2.868304| 0.675245 0.675245| 265.901756 265.901756| | 63| 270.123708 270.123708| -18.121871 -18.121871| 0.018099 0.018099| 269.795718 269.795718| | 64| 327.615001 327.615001| 3.610485 3.610485| 0.275240 0.275240| 328.608750 328.608750| | 65| 330.075019 330.075019| -1.192487 -1.192487| 0.721899 0.721899| 329.214163 329.214163| | 66| 330.075019 330.075019| -1.192487 -1.192487| 0.721899 0.721899| 329.214163 329.214163| | 67| 333.326735 333.326735| 0.814751 0.814751| 0.159233 0.159233| 333.456470 333.456470| | 68| 415.567487 415.567487| -1.205454 -1.205454| 0.199863 0.199863| 415.326562 415.326562| | 69| 671.734623 671.734623| -1.609295 -1.609295| 0.815320 0.815320| 670.422532 670.422532| | 70| 699.221778 699.221778| -3.934448 -3.934448| 0.621693 0.621693| 696.775757 696.775757| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -16.127328 eV UG0W0 LUMO energy: 3.462355 eV UG0W0 HOMO-LUMO gap : 19.589683 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.188204 au RPA@UG0W0 correlation energy: -0.057445 au GM@UG0W0 total energy : -1.237941 au GM@UG0W0 correlation energy: -0.107182 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.367197 | 9.991937 | | 2 | 0.486432 | 13.236480 | | 3 | 0.499465 | 13.591130 | | 4 | 0.581076 | 15.811894 | | 5 | 0.609629 | 16.588851 | | 6 | 0.609629 | 16.588851 | | 7 | 0.676744 | 18.415130 | | 8 | 0.730328 | 19.873241 | | 9 | 0.730328 | 19.873241 | | 10 | 0.801525 | 21.810598 | | 11 | 0.935412 | 25.453845 | | 12 | 0.961762 | 26.170873 | | 13 | 0.961762 | 26.170873 | | 14 | 0.987040 | 26.858721 | | 15 | 0.997872 | 27.153474 | | 16 | 0.997872 | 27.153474 | | 17 | 1.248022 | 33.960406 | | 18 | 1.302313 | 35.437744 | | 19 | 1.324557 | 36.043035 | | 20 | 1.358923 | 36.978176 | ------------------------------------------------------------- --------------------------------------------------------------- Transition dipole moment (au) --------------------------------------------------------------- # X Y Z dip. str. osc. str. --------------------------------------------------------------- 1 0.000000 -0.000000 -0.000000 0.000000 0.000000 2 0.000000 0.000000 -1.261013 1.590155 0.515668 3 0.000000 0.000000 0.000002 0.000000 0.000000 4 -0.000000 -0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 -0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 8 -1.201129 0.194817 0.000000 1.480665 0.720914 9 0.194817 1.201129 -0.000000 1.480665 0.720914 10 0.000000 -0.000000 0.759645 0.577060 0.308352 11 -0.000000 -0.000000 0.000000 0.000000 0.000000 12 -0.000000 0.000000 0.000000 0.000000 0.000000 13 -0.000000 -0.000000 -0.000000 0.000000 0.000000 14 0.000000 -0.000000 -0.000000 0.000000 0.000000 15 -0.000000 -0.000000 0.000000 0.000000 0.000000 16 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 0.000000 0.000000 -0.000000 0.000000 0.000000 18 -0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.031154 0.000971 0.000857 20 -0.000000 0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 9.991937 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = -0.646923 1A -> 6A = -0.281295 1B -> 2B = 0.646923 1B -> 6B = -0.281295 ------------------------------------------------------------- Excitation n. 2: 13.236480 eV f = 0.5157 = 0.0000 ------------------------------------------------------------- 1A -> 2A = 0.706038 1B -> 2B = 0.706038 ------------------------------------------------------------- Excitation n. 3: 13.591130 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 3A = -0.700494 1B -> 3B = -0.700494 ------------------------------------------------------------- Excitation n. 4: 15.811894 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 3A = 0.706993 1B -> 3B = -0.706993 ------------------------------------------------------------- Excitation n. 5: 16.588851 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 4A = -0.695592 1A -> 5A = -0.114336 1B -> 4B = 0.327383 1B -> 5B = 0.624293 ------------------------------------------------------------- Excitation n. 6: 16.588851 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 4A = 0.114336 1A -> 5A = -0.695592 1B -> 4B = 0.624293 1B -> 5B = -0.327383 ------------------------------------------------------------- Excitation n. 7: 18.415130 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = -0.285384 1A -> 6A = 0.640016 1B -> 2B = 0.285384 1B -> 6B = 0.640016 ------------------------------------------------------------- Excitation n. 8: 19.873241 eV f = 0.7209 = 0.0000 ------------------------------------------------------------- 1A -> 4A = -0.584495 1A -> 5A = -0.397902 1B -> 4B = -0.561593 1B -> 5B = -0.429620 ------------------------------------------------------------- Excitation n. 9: 19.873241 eV f = 0.7209 = 0.0000 ------------------------------------------------------------- 1A -> 4A = 0.397902 1A -> 5A = -0.584495 1B -> 4B = -0.429620 1B -> 5B = 0.561593 ------------------------------------------------------------- Excitation n. 10: 21.810598 eV f = 0.3084 = 0.0000 ------------------------------------------------------------- 1A -> 6A = -0.706422 1B -> 6B = 0.706422 ------------------------------------------------------------- Excitation n. 11: 25.453845 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 7A = -0.703127 1B -> 7B = 0.703127 ------------------------------------------------------------- Excitation n. 12: 26.170873 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 8A = 0.705533 1B -> 8B = -0.704763 ------------------------------------------------------------- Excitation n. 13: 26.170873 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 9A = 0.705533 1B -> 9B = 0.704763 ------------------------------------------------------------- Excitation n. 14: 26.858721 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 7A = -0.704191 1B -> 7B = -0.704191 ------------------------------------------------------------- Excitation n. 15: 27.153474 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = 0.583834 1A -> 9A = 0.398443 1B -> 8B = 0.541316 1B -> 9B = -0.454529 ------------------------------------------------------------- Excitation n. 16: 27.153474 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = -0.398443 1A -> 9A = 0.583834 1B -> 8B = -0.454529 1B -> 9B = -0.541316 ------------------------------------------------------------- Excitation n. 17: 33.960406 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 10A = 0.701376 1B -> 10B = 0.701376 ------------------------------------------------------------- Excitation n. 18: 35.437744 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 11A = -0.702591 1B -> 11B = 0.702591 ------------------------------------------------------------- Excitation n. 19: 36.043035 eV f = 0.0009 = 0.0000 ------------------------------------------------------------- 1A -> 11A = -0.706069 1B -> 11B = -0.706069 ------------------------------------------------------------- Excitation n. 20: 36.978176 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 10A = 0.704311 1B -> 10B = -0.704311 Thomas-Reiche-Kuhn sum rule = 2.266705 ------------------------------------------------------------------------------- Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000 Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000 Tr@BSE@UG0W0 correlation energy = 0.0000000000 Tr@BSE@UG0W0 total energy = -1.1307590187 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.536 seconds Total CPU time for QuAcK = 21.256 seconds