210 significant shell pairs computed in 0.000109 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.429813 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 2 Number of spin-down electron 0 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 3.9684248635 ------------------ Nuclear repulsion energy = 0.2519891479 ------------------ 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 = 1.162 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9777341466 | -0.6487533221 | 1.000000 | | 2 | -0.9902825054 | -0.6422160994 | 0.021652 | | 3 | -0.9917911561 | -0.6391563817 | 0.008124 | | 4 | -0.9919873215 | -0.6379538968 | 0.003090 | | 5 | -0.9920145972 | -0.6374943506 | 0.001194 | | 6 | -0.9920186213 | -0.6373193835 | 0.000469 | | 7 | -0.9920192489 | -0.6372527303 | 0.000187 | | 8 | -0.9920193519 | -0.6372273095 | 0.000076 | | 9 | -0.9920193697 | -0.6372176036 | 0.000031 | | 10 | -0.9920193728 | -0.6372138942 | 0.000013 | | 11 | -0.9920193734 | -0.6372124755 | 0.000006 | | 12 | -0.9920193735 | -0.6372119324 | 0.000002 | | 13 | -0.9920193735 | -0.6372117245 | 0.000001 | | 14 | -0.9920193735 | -0.6372116448 | 0.000000 | | 15 | -0.9920193735 | -0.6372116142 | 0.000000 | | 16 | -0.9920193736 | -0.6372116025 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.4854050308 au One-electron a energy: -1.4854050308 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0366384379 au Kinetic a energy: 1.0366384379 au Kinetic b energy: 0.0000000000 au Potential energy: -2.5220434687 au Potential a energy: -2.5220434687 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.2413965093 au Two-electron aa energy: 0.2413965093 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8786081118 au Hartree aa energy: 0.8786081118 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6372116025 au Exchange a energy: -0.6372116025 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.2440085215 au Nuclear repulsion: 0.2519891479 au UHF energy: -0.9920193736 au ------------------------------------------------- UHF HOMO a energy: -12.311106 eV UHF LUMO a energy: 6.560158 eV UHF HOMOa-LUMOa gap: 18.871264 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.457330 eV UHF HOMOb-LUMOb gap : 0.000000 eV ------------------------------------------------- S (exact) : 3.000000 S : 3.000000 (exact) : 2.000000 : 2.000000 ------------------------------------------------- Dipole moment (Debye) X Y Z Tot. -0.000000 -0.000000 -0.000002 0.000002 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.69172578 -0.75434173 -0.09379429 -0.04758855 0.00000000 2 -0.00528243 0.00210061 -0.16422990 -0.19074523 0.00000000 3 -0.00709358 -0.00414428 1.88610071 1.88905288 0.00000000 4 -0.03699418 -0.04116508 -1.25174797 -1.92449559 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.34993248 6 0.00000000 0.00000000 0.00000000 0.00000000 0.34878557 7 -0.00155171 -0.00000879 0.07606262 -0.03454311 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 1.26230231 9 0.00000000 0.00000000 0.00000000 0.00000000 -1.25816508 10 0.00851789 0.00383843 -0.27081064 0.13321868 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.70215610 12 0.00000000 0.00000000 0.00000000 0.00000000 0.69985477 13 0.00382563 0.00604864 0.14968646 -0.05813243 0.00000000 14 0.00057741 -0.00050092 -0.01890250 -0.01591434 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00094854 17 0.00057741 -0.00050092 -0.01890250 -0.01591434 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00094543 19 0.00041891 -0.00042589 -0.01505059 -0.01568422 0.00000000 20 -0.00032523 -0.00088555 -0.19403941 -0.19475959 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00711619 23 -0.00032523 -0.00088555 -0.19403941 -0.19475959 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00709286 25 0.00170836 0.00007397 -0.20754416 -0.19791008 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 -0.51038053 27 0.00000000 0.00000000 0.00000000 0.00000000 0.22750102 28 -0.00136812 -0.00031025 0.05207923 -0.02454324 0.00000000 29 0.00000000 0.00000000 0.00000000 0.00000000 -0.22824911 30 0.00000000 0.00000000 0.00000000 0.00000000 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-0.00879709 0.01753653 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.19143526 -3.23259208 3.36704277 61 3.28269155 1.64674135 0.00000000 0.00000000 0.00000000 62 0.73644512 -1.46806429 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 1.84084277 0.06884340 0.13280266 64 1.46806429 0.73644512 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 1.47124762 0.73804201 0.00000000 0.00000000 0.00000000 67 1.64674135 -3.28269155 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 1.84084277 0.06884340 0.13280266 69 0.73804201 -1.47124762 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 3.98533183 0.08603648 0.24250792 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.55018721 2 -0.45242480 3 0.24108136 4 0.25874557 5 0.41831418 6 0.41831418 7 0.44422576 8 0.55192465 9 0.55192465 10 0.79561370 11 1.10599796 12 1.17607519 13 1.69592817 14 1.80077918 15 1.80077918 16 1.84856498 17 1.84856498 18 1.95035884 19 1.95035884 20 1.95889679 21 2.04722075 22 2.04722075 23 2.08612336 24 2.08838301 25 2.08838301 26 2.27249963 27 2.27249963 28 2.80382552 29 3.06011255 30 3.09498758 31 4.29905815 32 4.40466256 33 4.40466256 34 4.48341885 35 4.48341885 36 4.76834640 37 6.02736497 38 6.02736497 39 6.02745203 40 6.05082115 41 6.05082115 42 6.05617502 43 6.05617502 44 6.05669276 45 6.05669276 46 6.06055804 47 6.06055804 48 6.09622303 49 6.09622303 50 6.21468731 51 8.04059616 52 8.04059616 53 8.06914836 54 8.10989578 55 8.10989578 56 8.13792668 57 8.13792668 58 8.26221998 59 8.26221998 60 8.71734169 61 9.60276193 62 9.67268111 63 9.68401159 64 9.68401159 65 9.71359832 66 9.73408924 67 9.73408924 68 9.93956172 69 22.20291834 70 23.04613902 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.01680658 2 0.10152574 3 0.33455023 4 0.37496507 5 0.48621250 6 0.48621250 7 0.53997515 8 0.61962429 9 0.61962429 10 0.85806621 11 1.21401074 12 1.26201027 13 1.74667999 14 1.87205906 15 1.87205906 16 1.91718097 17 1.91718097 18 1.99739787 19 1.99739787 20 2.03238291 21 2.09276025 22 2.09276025 23 2.13370099 24 2.13370099 25 2.14547996 26 2.31737213 27 2.31737213 28 2.84587620 29 3.13606262 30 3.17102463 31 4.35068254 32 4.45421735 33 4.45421735 34 4.53215232 35 4.53215232 36 4.81439124 37 6.06017575 38 6.06017575 39 6.06046788 40 6.08323958 41 6.08323958 42 6.08847536 43 6.08847536 44 6.08898355 45 6.08898355 46 6.09280956 47 6.09280956 48 6.12830363 49 6.12830363 50 6.24743133 51 8.08641822 52 8.08641822 53 8.11487584 54 8.15515351 55 8.15515351 56 8.18295723 57 8.18295723 58 8.30639427 59 8.30639427 60 8.75860226 61 9.66046114 62 9.72831158 63 9.72831158 64 9.73467161 65 9.76391888 66 9.77785000 67 9.77785000 68 9.98236191 69 22.21538578 70 23.05881502 Total CPU time for UHF = 1.333 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.954 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 | 0.709669 | 19.311068 | | 2 | 0.730153 | 19.868465 | | 3 | 0.820813 | 22.335460 | | 4 | 0.830379 | 22.595763 | | 5 | 0.892939 | 24.298098 | | 6 | 0.892939 | 24.298098 | | 7 | 0.936919 | 25.494870 | | 8 | 0.984847 | 26.799038 | | 9 | 0.984847 | 26.799038 | | 10 | 1.037408 | 28.229302 | | 11 | 1.064804 | 28.974793 | | 12 | 1.064804 | 28.974793 | | 13 | 1.132768 | 30.824176 | | 14 | 1.132768 | 30.824176 | | 15 | 1.286516 | 35.007894 | | 16 | 1.371458 | 37.319284 | | 17 | 1.598049 | 43.485138 | | 18 | 1.641885 | 44.677955 | | 19 | 1.720624 | 46.820560 | | 20 | 1.767138 | 48.086269 | ------------------------------------------------------------- *** 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| -14.971356 0.457330| 0.133231 -0.882362| 0.960336 0.979727| -14.843410 -0.407144| | 2| -12.311106 2.762656| 0.000639 -0.769083| 0.964765 0.981973| -12.310489 2.007437| | 3| 6.560158 9.103575| -0.155152 -0.855229| 0.994304 0.973955| 6.405889 8.270621| | 4| 7.040826 10.203319| -0.136889 -1.113875| 0.994773 0.965670| 6.904652 9.127684| | 5| 11.382909 13.230516| -0.329026 -0.614134| 0.989207 0.978418| 11.057434 12.629636| | 6| 11.382909 13.230516| -0.329026 -0.614134| 0.989207 0.978418| 11.057434 12.629636| | 7| 12.087999 14.693472| -0.435506 -0.827976| 0.986032 0.970661| 11.658575 13.889788| | 8| 15.018635 16.860836| -0.355113 -0.670135| 0.988469 0.971797| 14.667616 16.209600| | 9| 15.018635 16.860836| -0.355113 -0.670135| 0.988469 0.971797| 14.667616 16.209600| | 10| 21.649752 23.349171| -0.492883 -0.555320| 0.979631 0.532658| 21.166908 23.053375| | 11| 30.095738 33.034915| -0.511081 0.794023| 0.500585 0.113323| 29.839898 33.124896| | 12| 32.002636 34.341049| -1.202190 -1.258488| 0.323632 0.273481| 31.613569 33.996876| | 13| 46.148556 47.529583| -0.080355 -1.664680| 0.255921 0.148447| 46.127991 47.282467| | 14| 49.001697 50.941322| -0.749763 -0.902780| 0.934663 0.917014| 48.300922 50.113459| | 15| 49.001697 50.941322| -0.749763 -0.902780| 0.934663 0.917014| 48.300922 50.113459| | 16| 50.302015 52.169151| -0.804173 -1.473622| 0.311524 0.182440| 50.051496 51.900304| | 17| 50.302015 52.169151| -0.804173 -1.473622| 0.311524 0.182440| 50.051496 51.900304| | 18| 53.071967 54.351965| 0.684888 2.488738| 0.362611 0.071274| 53.320316 54.529347| | 19| 53.071967 54.351965| 0.684888 2.488738| 0.362611 0.071274| 53.320316 54.529347| | 20| 53.304297 55.303956| -1.324896 -1.517070| 0.787397 0.793020| 52.261078 54.100890| | 21| 55.707714 56.946907| -0.545935 -0.644028| 0.950680 0.945443| 55.188705 56.338015| | 22| 55.707714 56.946907| -0.545935 -0.644028| 0.950680 0.945443| 55.188705 56.338015| | 23| 56.766308 58.060961| -1.195906 -0.693622| 0.631414 0.944385| 56.011197 57.405915| | 24| 56.827796 58.060961| -0.590695 -0.693622| 0.949936 0.944385| 56.266673 57.405915| | 25| 56.827796 58.381483| -0.590695 -1.083878| 0.949936 0.757977| 56.266673 57.559928| | 26| 61.837865 63.058907| -0.644907 -1.487240| 0.768928 0.320292| 61.341977 62.582556| | 27| 61.837865 63.058907| -0.644907 -1.487240| 0.768928 0.320292| 61.341977 62.582556| | 28| 76.295978 77.440236| -0.656741 -3.106849| 0.195115 0.135241| 76.167839 77.020064| | 29| 83.269904 85.336611| 0.515688 0.339292| 0.599227 0.598331| 83.578918 85.539620| | 30| 84.218902 86.287975| 0.364687 0.113829| 0.555084 0.655599| 84.421333 86.362602| | 31| 116.983331 118.388102| -0.824449 -0.816876| 0.642602 0.656786| 116.453538 117.851589| | 32| 119.856973 121.205428| -0.572461 -0.558503| 0.825249 0.629379| 119.384550 120.853918| | 33| 119.856973 121.205428| -0.572461 -0.558503| 0.825249 0.629379| 119.384550 120.853918| | 34| 122.000041 123.326146| -0.722706 -0.866052| 0.744046 0.676381| 121.462315 122.740366| | 35| 122.000041 123.326146| -0.722706 -0.866052| 0.744046 0.676381| 121.462315 122.740366| | 36| 129.753314 131.006258| -1.101240 -0.945577| 0.852328 0.622472| 128.814697 130.417663| | 37| 164.012955 164.905782| -0.697699 -0.730837| 0.951964 0.952961| 163.348770 164.209323| | 38| 164.012955 164.905782| -0.697699 -0.730837| 0.951964 0.952961| 163.348770 164.209323| | 39| 164.015324 164.913731| -0.560654 -0.571579| 0.939093 0.907291| 163.488818 164.395142| | 40| 164.651230 165.533381| -0.782651 -0.821812| 0.958896 0.956672| 163.900749 164.747176| | 41| 164.651230 165.533381| -0.782651 -0.821812| 0.958896 0.956672| 163.900749 164.747176| | 42| 164.796916 165.675853| -0.785208 -0.825196| 0.959768 0.957525| 164.043299 164.885707| | 43| 164.796916 165.675853| -0.785208 -0.825196| 0.959768 0.957525| 164.043299 164.885707| | 44| 164.811005 165.689682| -0.785336 -0.825315| 0.959717 0.957474| 164.057304 164.899465| | 45| 164.811005 165.689682| -0.785336 -0.825315| 0.959717 0.957474| 164.057304 164.899465| | 46| 164.916184 165.793793| -0.793530 -0.832721| 0.958094 0.955841| 164.155908 164.997844| | 47| 164.916184 165.793793| -0.793530 -0.832721| 0.958094 0.955841| 164.155908 164.997844| | 48| 165.886678 166.759636| -0.800390 -0.837017| 0.950377 0.948804| 165.126006 165.965471| | 49| 165.886678 166.759636| -0.800390 -0.837017| 0.950377 0.948804| 165.126006 165.965471| | 50| 169.110255 170.001266| -0.872638 -0.901469| 0.929480 0.923375| 168.299156 169.168872| | 51| 218.795766 220.042648| -1.874801 -1.953361| 0.865755 0.857531| 217.172646 218.367580| | 52| 218.795766 220.042648| -1.874801 -1.953361| 0.865755 0.857531| 217.172646 218.367580| | 53| 219.572711 220.817019| -1.521026 -1.609987| 0.841922 0.845764| 218.292125 219.455351| | 54| 220.681505 221.913030| -2.181333 -2.279842| 0.866879 0.858841| 218.790553 219.955008| | 55| 220.681505 221.913030| -2.181333 -2.279842| 0.866879 0.858841| 218.790553 219.955008| | 56| 221.444264 222.669608| -2.291758 -2.399939| 0.847656 0.835106| 219.501642 220.665404| | 57| 221.444264 222.669608| -2.291758 -2.399939| 0.847656 0.835106| 219.501642 220.665404| | 58| 224.826457 226.028501| -2.721785 -2.895883| 0.715875 0.684677| 222.878000 224.045758| | 59| 224.826457 226.028501| -2.721785 -2.895883| 0.715875 0.684677| 222.878000 224.045758| | 60| 237.210950 238.333707| -3.112266 -2.897579| 0.409546 0.375067| 235.936334 237.246921| | 61| 261.304462 262.874537| -2.111141 -2.296749| 0.643466 0.660903| 259.946015 261.356608| | 62| 263.207059 264.720842| -2.695086 -1.709721| 0.798065 0.907021| 261.056205 263.170089| | 63| 263.515378 264.720842| -1.642898 -1.709721| 0.906438 0.907021| 262.026192 263.170089| | 64| 263.515378 264.893907| -1.642898 -2.855945| 0.906438 0.841208| 262.026192 262.491464| | 65| 264.320474 265.689766| -1.949852 -2.163913| 0.853133 0.854426| 262.656990 263.840863| | 66| 264.878060 266.068851| -1.775257 -1.848826| 0.882097 0.890034| 263.312112 264.423332| | 67| 264.878060 266.068851| -1.775257 -1.848826| 0.882097 0.890034| 263.312112 264.423332| | 68| 270.469251 271.633903| -1.844847 -1.954277| 0.822659 0.812771| 268.951571 270.045523| | 69| 604.172182 604.511438| -0.803813 -0.806476| 0.974443 0.974242| 603.388912 603.725735| | 70| 627.117385 627.462317| 3.644125 3.562680| 0.063047 0.064602| 627.347138 627.692473| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -0.407144 eV UG0W0 HOMO-LUMO gap : -0.407144 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.020965 au RPA@UG0W0 correlation energy: -0.028945 au GM@UG0W0 total energy : -1.047380 au GM@UG0W0 correlation energy: -0.055360 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.000273 | 0.007435 | | 2 | 0.024855 | 0.676342 | | 3 | 0.296638 | 8.071944 | | 4 | 0.326805 | 8.892821 | | 5 | 0.437691 | 11.910170 | | 6 | 0.446986 | 12.163096 | | 7 | 0.555137 | 15.106043 | | 8 | 0.555137 | 15.106043 | | 9 | 0.599425 | 16.311192 | | 10 | 0.599425 | 16.311192 | | 11 | 0.610744 | 16.619201 | | 12 | 0.611412 | 16.637371 | | 13 | 0.637910 | 17.358413 | | 14 | 0.693865 | 18.881027 | | 15 | 0.802669 | 21.841743 | | 16 | 0.802669 | 21.841743 | | 17 | 0.854035 | 23.239470 | | 18 | 0.854035 | 23.239470 | | 19 | 0.997647 | 27.147359 | | 20 | 1.080781 | 29.409551 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.007435 eV f = 0.0000 = 0.0079 ------------------------------------------------------------- 1A -> 2B = -0.408653 1A -> 4B = -0.241862 2A -> 1B = 0.831991 2A -> 3B = 0.267372 ------------------------------------------------------------- Excitation n. 2: 0.676342 eV f = 0.0000 = 1.9964 ------------------------------------------------------------- 1A -> 1B = 0.669096 1A -> 3B = 0.242379 2A -> 2B = -0.615197 2A -> 4B = -0.322371 ------------------------------------------------------------- Excitation n. 3: 8.071944 eV f = 0.0000 = 0.1624 ------------------------------------------------------------- 1A -> 1B = 0.674951 1A -> 3B = 0.100411 1A -> 7B = -0.139510 2A -> 2B = 0.710761 ------------------------------------------------------------- Excitation n. 4: 8.892821 eV f = 0.0000 = 0.1973 ------------------------------------------------------------- 1A -> 2B = -0.775394 1A -> 4B = -0.264975 2A -> 1B = -0.521554 2A -> 3B = 0.135580 2A -> 7B = 0.184822 ------------------------------------------------------------- Excitation n. 5: 11.910170 eV f = 0.0000 = 0.9596 ------------------------------------------------------------- 1A -> 2B = -0.370931 1A -> 4B = 0.343676 2A -> 1B = 0.186874 2A -> 3B = -0.826762 2A -> 7B = 0.103739 ------------------------------------------------------------- Excitation n. 6: 12.163096 eV f = 0.0000 = 0.9851 ------------------------------------------------------------- 1A -> 1B = -0.287700 1A -> 3B = 0.508969 2A -> 2B = 0.294879 2A -> 4B = -0.742005 ------------------------------------------------------------- Excitation n. 7: 15.106043 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.260501 1A -> 9B = 0.238989 2A -> 5B = -0.186338 2A -> 6B = -0.914474 ------------------------------------------------------------- Excitation n. 8: 15.106043 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.238989 1A -> 9B = 0.260501 2A -> 5B = 0.914474 2A -> 6B = -0.186338 ------------------------------------------------------------- Excitation n. 9: 16.311192 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.695424 1A -> 6B = -0.359934 2A -> 8B = 0.277464 2A -> 9B = 0.552004 ------------------------------------------------------------- Excitation n. 10: 16.311192 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.359934 1A -> 6B = 0.695424 2A -> 8B = 0.552004 2A -> 9B = -0.277464 ------------------------------------------------------------- Excitation n. 11: 16.619201 eV f = 0.0000 = 0.9924 ------------------------------------------------------------- 1A -> 2B = -0.288767 1A -> 4B = 0.350814 1A -> 10B = 0.145824 2A -> 3B = 0.159308 2A -> 7B = -0.859551 ------------------------------------------------------------- Excitation n. 12: 16.637371 eV f = 0.0000 = 0.9412 ------------------------------------------------------------- 1A -> 1B = 0.114398 1A -> 3B = -0.787977 1A -> 7B = 0.228108 2A -> 2B = 0.120244 2A -> 4B = -0.543751 ------------------------------------------------------------- Excitation n. 13: 17.358413 eV f = 0.0000 = 0.8580 ------------------------------------------------------------- 1A -> 2B = -0.101289 1A -> 4B = 0.778685 1A -> 10B = -0.139919 2A -> 3B = 0.438493 2A -> 7B = 0.411196 ------------------------------------------------------------- Excitation n. 14: 18.881027 eV f = 0.0000 = 0.9286 ------------------------------------------------------------- 1A -> 3B = 0.202378 1A -> 7B = 0.911960 2A -> 2B = 0.120162 2A -> 4B = 0.148278 2A -> 10B = -0.290187 ------------------------------------------------------------- Excitation n. 15: 21.841743 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.520976 1A -> 6B = -0.336428 2A -> 8B = 0.782437 ------------------------------------------------------------- Excitation n. 16: 21.841743 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.336428 1A -> 6B = -0.520976 2A -> 9B = -0.782437 ------------------------------------------------------------- Excitation n. 17: 23.239470 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.917979 1A -> 9B = -0.165003 2A -> 5B = -0.247008 2A -> 6B = -0.257026 ------------------------------------------------------------- Excitation n. 18: 23.239470 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.165003 1A -> 9B = -0.917979 2A -> 5B = 0.257026 2A -> 6B = -0.247008 ------------------------------------------------------------- Excitation n. 19: 27.147359 eV f = 0.0000 = 0.9989 ------------------------------------------------------------- 1A -> 7B = -0.286846 1A -> 11B = 0.114756 2A -> 10B = -0.943725 ------------------------------------------------------------- Excitation n. 20: 29.409551 eV f = 0.0000 = 0.9988 ------------------------------------------------------------- 1A -> 4B = -0.102943 1A -> 10B = -0.958077 2A -> 7B = -0.184367 2A -> 11B = 0.171671 Thomas-Reiche-Kuhn sum rule = 0.000000 ------------------------------------------------------------------------------- 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 = -0.9920193736 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.467 seconds Total CPU time for QuAcK = 17.919 seconds