210 significant shell pairs computed in 0.000103 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.272736 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 5.4802057638 ------------------ Nuclear repulsion energy = 0.1824749002 ------------------ 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 = 0.995 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9897098336 | -0.6262639071 | 1.000000 | | 2 | -0.9979417338 | -0.6273971409 | 0.018514 | | 3 | -0.9989205698 | -0.6273974139 | 0.007493 | | 4 | -0.9990546961 | -0.6273759125 | 0.002990 | | 5 | -0.9990741602 | -0.6273676980 | 0.001185 | | 6 | -0.9990770545 | -0.6273648072 | 0.000469 | | 7 | -0.9990774905 | -0.6273637488 | 0.000185 | | 8 | -0.9990775568 | -0.6273633459 | 0.000073 | | 9 | -0.9990775670 | -0.6273631889 | 0.000029 | | 10 | -0.9990775685 | -0.6273631271 | 0.000012 | | 11 | -0.9990775688 | -0.6273631026 | 0.000005 | | 12 | -0.9990775688 | -0.6273630929 | 0.000002 | | 13 | -0.9990775688 | -0.6273630890 | 0.000001 | | 14 | -0.9990775688 | -0.6273630875 | 0.000000 | | 15 | -0.9990775688 | -0.6273630869 | 0.000000 | | 16 | -0.9990775688 | -0.6273630866 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3627908761 au One-electron a energy: -1.3627908761 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0059960053 au Kinetic a energy: 1.0059960053 au Kinetic b energy: 0.0000000000 au Potential energy: -2.3687868814 au Potential a energy: -2.3687868814 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.1812384070 au Two-electron aa energy: 0.1812384070 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8086014936 au Hartree aa energy: 0.8086014936 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6273630866 au Exchange a energy: -0.6273630866 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.1815524691 au Nuclear repulsion: 0.1824749002 au UHF energy: -0.9990775688 au ------------------------------------------------- UHF HOMO a energy: -13.206887 eV UHF LUMO a energy: 6.530213 eV UHF HOMOa-LUMOa gap: 19.737100 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.725876 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 0.000001 0.000001 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.69967814 0.73179294 0.02302339 0.08283370 -0.15236371 2 0.00403942 -0.00286924 0.16652153 0.18102781 -0.07166282 3 0.00501061 -0.00401179 -1.80677937 -1.92552391 0.49772391 4 0.00986803 0.00644536 1.27815429 1.66116305 -0.20895718 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00043474 -0.00003598 -0.02133336 -0.02354915 0.48650767 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00089160 -0.00065339 0.08323464 0.07738131 -1.76065900 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 -0.00226185 -0.00203833 -0.02765458 -0.05938309 0.99740782 14 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3.21013861 -3.35694891 59 -0.00035443 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00849401 0.10046509 3.25121232 -3.31876788 61 3.62204747 0.00000000 0.00000000 0.00000000 0.00000000 62 0.07683359 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 1.60660922 -1.71194581 -0.01728370 0.00796213 64 1.61982887 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 1.62201482 0.00000000 0.00000000 0.00000000 0.00000000 67 0.17180513 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 1.60660922 -1.71194581 -0.01728370 0.00796213 69 0.07693728 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 3.57830742 -3.84969217 -0.05734006 -0.00164606 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.51496990 2 -0.48534416 3 0.23998090 4 0.26019157 5 0.39520410 6 0.45608806 7 0.45608806 8 0.50093544 9 0.50093544 10 0.64648793 11 1.08728860 12 1.15926251 13 1.78592427 14 1.79743560 15 1.79743560 16 1.85295660 17 1.85295660 18 1.89377920 19 2.06438375 20 2.06438375 21 2.06806877 22 2.06806877 23 2.06880728 24 2.06880728 25 2.06960395 26 2.07763398 27 2.07763398 28 2.23574095 29 3.03005313 30 3.09953961 31 4.41011394 32 4.41011394 33 4.45658196 34 4.45658196 35 4.46387031 36 4.54821268 37 6.05560044 38 6.05560044 39 6.05560556 40 6.05560556 41 6.05563967 42 6.05563967 43 6.05567715 44 6.05567715 45 6.05567722 46 6.05567722 47 6.05570622 48 6.05570622 49 6.05762335 50 6.06068228 51 8.11138496 52 8.11845405 53 8.11845405 54 8.12158402 55 8.12158402 56 8.12200276 57 8.12200276 58 8.12585438 59 8.12585438 60 8.16748209 61 9.62234039 62 9.66833810 63 9.69159164 64 9.69159164 65 9.71286461 66 9.71286461 67 9.72815224 68 9.75017875 69 22.29297794 70 22.64009813 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.02667544 2 0.07604309 3 0.35924441 4 0.36166443 5 0.46390725 6 0.52163056 7 0.52163056 8 0.56844095 9 0.56844095 10 0.71475337 11 1.18369544 12 1.25506865 13 1.85732034 14 1.86756821 15 1.86756821 16 1.92088811 17 1.92088811 18 1.95236038 19 2.10958200 20 2.10958200 21 2.11299653 22 2.11299653 23 2.11371345 24 2.11371345 25 2.11666646 26 2.12262052 27 2.12262052 28 2.28478937 29 3.10721115 30 3.17395340 31 4.45890792 32 4.45890792 33 4.50453353 34 4.50453353 35 4.51216695 36 4.59434534 37 6.08741389 38 6.08741389 39 6.08741561 40 6.08741561 41 6.08746285 42 6.08746285 43 6.08749372 44 6.08749372 45 6.08749379 46 6.08749379 47 6.08750713 48 6.08750713 49 6.08945255 50 6.09244436 51 8.15586341 52 8.16282324 53 8.16282324 54 8.16591003 55 8.16591003 56 8.16632217 57 8.16632217 58 8.17013240 59 8.17013240 60 8.21148582 61 9.68471304 62 9.73011121 63 9.73493159 64 9.73493159 65 9.75596143 66 9.75596143 67 9.77113832 68 9.79287605 69 22.30505498 70 22.65228702 Total CPU time for UHF = 1.266 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.973 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 | 0.744130 | 20.248804 | | 2 | 0.752244 | 20.469588 | | 3 | 0.796277 | 21.667812 | | 4 | 0.803945 | 21.876455 | | 5 | 0.904587 | 24.615060 | | 6 | 0.943568 | 25.675796 | | 7 | 0.960165 | 26.127413 | | 8 | 0.960165 | 26.127413 | | 9 | 0.978006 | 26.612888 | | 10 | 0.978006 | 26.612888 | | 11 | 1.048181 | 28.522469 | | 12 | 1.048181 | 28.522469 | | 13 | 1.055827 | 28.730522 | | 14 | 1.055827 | 28.730522 | | 15 | 1.172204 | 31.897292 | | 16 | 1.193847 | 32.486227 | | 17 | 1.600097 | 43.540845 | | 18 | 1.617739 | 44.020933 | | 19 | 1.707181 | 46.454771 | | 20 | 1.724786 | 46.933806 | ------------------------------------------------------------- *** 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| -14.013045 0.725876| 0.043030 -0.749402| 0.963994 0.982651| -13.971564 -0.010525| | 2| -13.206887 2.069238| 0.010400 -0.832252| 0.964230 0.980508| -13.196859 1.253209| | 3| 6.530213 9.775538| -0.172973 -0.992166| 0.993419 0.969547| 6.358378 8.813587| | 4| 7.080173 9.841390| -0.135741 -0.956309| 0.994907 0.970371| 6.945123 8.913416| | 5| 10.754051 12.623559| -0.285789 -0.593033| 0.990331 0.978209| 10.471026 12.043448| | 6| 12.410788 14.194290| -0.283930 -0.558540| 0.990741 0.979514| 12.129487 13.647193| | 7| 12.410788 14.194290| -0.283930 -0.558540| 0.990741 0.979514| 12.129487 13.647193| | 8| 13.631148 15.468066| -0.313072 -0.609237| 0.989813 0.976584| 13.321265 14.873095| | 9| 13.631148 15.468066| -0.313072 -0.609237| 0.989813 0.976584| 13.321265 14.873095| | 10| 17.591833 19.449430| -0.417733 -0.785878| 0.985491 0.953870| 17.180161 18.699805| | 11| 29.586630 32.209993| 0.024140 1.893142| 0.485677 0.159887| 29.598354 32.512683| | 12| 31.545140 34.152157| -0.626453 -0.791837| 0.840928 0.497926| 31.018338 33.757882| | 13| 48.597475 50.540261| -0.789583 -0.904930| 0.878727 0.851303| 47.903648 49.769891| | 14| 48.910714 50.819119| -0.800090 -0.981191| 0.943886 0.928356| 48.155520 49.908225| | 15| 48.910714 50.819119| -0.800090 -0.981191| 0.943886 0.928356| 48.155520 49.908225| | 16| 50.421517 52.270028| -0.909368 -1.113281| 0.942282 0.927183| 49.564636 51.237813| | 17| 50.421517 52.270028| -0.909368 -1.113281| 0.942282 0.927183| 49.564636 51.237813| | 18| 51.532357 53.126432| -0.592575 -0.752260| 0.731188 0.766432| 51.099073 52.549877| | 19| 56.174743 57.404650| -0.580428 -0.646203| 0.853804 0.922421| 55.679171 56.808579| | 20| 56.174743 57.404650| -0.580428 -0.646203| 0.853804 0.922421| 55.679171 56.808579| | 21| 56.275017 57.497564| -0.568758 -0.669033| 0.955272 0.950480| 55.731699 56.861662| | 22| 56.275017 57.497564| -0.568758 -0.669033| 0.955272 0.950480| 55.731699 56.861662| | 23| 56.295113 57.517073| -0.563941 -0.663750| 0.954822 0.949974| 55.756651 56.886528| | 24| 56.295113 57.517073| -0.563941 -0.663750| 0.954822 0.949974| 55.756651 56.886528| | 25| 56.316792 57.597428| -0.564437 -0.799456| 0.780378 0.648569| 55.876318 57.078926| | 26| 56.535300 57.759446| -0.515632 -0.610647| 0.920552 0.907065| 56.060635 57.205550| | 27| 56.535300 57.759446| -0.515632 -0.610647| 0.920552 0.907065| 56.060635 57.205550| | 28| 60.837610 62.172286| -0.992210 -1.195903| 0.858442 0.792700| 59.985855 61.224294| | 29| 82.451945 84.551522| 0.467726 0.418409| 0.392739 0.485464| 82.635640 84.754645| | 30| 84.342769 86.367671| 0.304584 0.207340| 0.578376 0.432098| 84.518933 86.457262| | 31| 120.005313 121.333065| -0.662071 -0.715865| 0.718267 0.886472| 119.529769 120.698470| | 32| 120.005313 121.333065| -0.662071 -0.715865| 0.718267 0.886472| 119.529769 120.698470| | 33| 121.269772 122.574601| -0.733859 -0.783499| 0.816673 0.823718| 120.670449 121.929219| | 34| 121.269772 122.574601| -0.733859 -0.783499| 0.816673 0.823718| 120.670449 121.929219| | 35| 121.468098 122.782317| -0.605138 -0.609889| 0.758876 0.836893| 121.008873 122.271905| | 36| 123.763171 125.018504| -0.678932 -0.726715| 0.900131 0.899734| 123.152043 124.364654| | 37| 164.781281 165.646969| -0.767460 -0.806013| 0.959855 0.957711| 164.044631 164.875041| | 38| 164.781281 165.646969| -0.767460 -0.806013| 0.959855 0.957711| 164.044631 164.875041| | 39| 164.781421 165.647016| -0.767579 -0.806121| 0.959855 0.957713| 164.044656 164.874984| | 40| 164.781421 165.647016| -0.767579 -0.806121| 0.959855 0.957713| 164.044656 164.874984| | 41| 164.782349 165.648302| -0.764126 -0.801354| 0.955217 0.955744| 164.052443 164.882412| | 42| 164.782349 165.648302| -0.764126 -0.801354| 0.955217 0.955744| 164.052443 164.882412| | 43| 164.783369 165.649141| -0.768874 -0.807547| 0.960026 0.957888| 164.045230 164.875602| | 44| 164.783369 165.649141| -0.768874 -0.807547| 0.960026 0.957888| 164.045230 164.875602| | 45| 164.783370 165.649144| -0.768873 -0.807546| 0.960026 0.957888| 164.045233 164.875605| | 46| 164.783370 165.649144| -0.768873 -0.807546| 0.960026 0.957888| 164.045233 164.875605| | 47| 164.784160 165.649506| -0.763116 -0.801379| 0.959117 0.956697| 164.052242 164.882830| | 48| 164.784160 165.649506| -0.763116 -0.801379| 0.959117 0.956697| 164.052242 164.882830| | 49| 164.836327 165.702444| -0.758508 -0.795612| 0.957678 0.956216| 164.109920 164.941667| | 50| 164.919565 165.783855| -0.773747 -0.804620| 0.914746 0.950240| 164.211783 165.019273| | 51| 220.722027 221.932348| -2.087198 -2.198564| 0.833321 0.825983| 218.982722 220.116370| | 52| 220.914387 222.121734| -2.175019 -2.272755| 0.865656 0.853070| 219.031569 220.182914| | 53| 220.914387 222.121734| -2.175019 -2.272755| 0.865656 0.853070| 219.031569 220.182914| | 54| 220.999558 222.205730| -2.226362 -2.321727| 0.866486 0.859649| 219.070446 220.209861| | 55| 220.999558 222.205730| -2.226362 -2.321727| 0.866486 0.859649| 219.070446 220.209861| | 56| 221.010952 222.216945| -2.227811 -2.323232| 0.866287 0.859437| 219.081028 220.220273| | 57| 221.010952 222.216945| -2.227811 -2.323232| 0.866287 0.859437| 219.081028 220.220273| | 58| 221.115760 222.320627| -2.201644 -2.296275| 0.864508 0.856068| 219.212422 220.354859| | 59| 221.115760 222.320627| -2.201644 -2.296275| 0.864508 0.856068| 219.212422 220.354859| | 60| 222.248508 223.445910| -2.265410 -2.399501| 0.747139 0.808426| 220.555933 221.506092| | 61| 261.837219 263.534465| -2.858806 -2.744922| 0.672043 0.766208| 259.915980 261.431284| | 62| 263.088880 264.769812| -2.826107 -2.997588| 0.847937 0.808708| 260.692521 262.345638| | 63| 263.721641 264.900981| -1.687035 -1.751380| 0.924633 0.919207| 262.161754 263.291101| | 64| 263.721641 264.900981| -1.687035 -1.751380| 0.924633 0.919207| 262.161754 263.291101| | 65| 264.300508 265.473232| -1.743873 -1.808547| 0.861329 0.870296| 262.798460 263.899260| | 66| 264.300508 265.473232| -1.743873 -1.808547| 0.861329 0.870296| 262.798460 263.899260| | 67| 264.716506 265.886217| -1.683172 -1.767544| 0.827799 0.860961| 263.323177 264.364430| | 68| 265.315878 266.477730| -1.707383 -1.785582| 0.883627 0.851806| 263.807188 264.956760| | 69| 606.622828 606.951461| -0.861210 -0.864352| 0.972100 0.971886| 605.785646 606.111409| | 70| 616.068450 616.400126| -1.284311 -1.291857| 0.935204 0.934246| 614.867356 615.193215| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -0.010525 eV UG0W0 HOMO-LUMO gap : -0.010525 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.027473 au RPA@UG0W0 correlation energy: -0.028395 au GM@UG0W0 total energy : -1.053430 au GM@UG0W0 correlation energy: -0.054353 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.021675 | 0.589796 | | 2 | 0.024063 | 0.654779 | | 3 | 0.336846 | 9.166039 | | 4 | 0.339692 | 9.243480 | | 5 | 0.458044 | 12.464015 | | 6 | 0.460236 | 12.523656 | | 7 | 0.579591 | 15.771467 | | 8 | 0.593826 | 16.158815 | | 9 | 0.593826 | 16.158815 | | 10 | 0.597090 | 16.247637 | | 11 | 0.598278 | 16.279973 | | 12 | 0.598278 | 16.279973 | | 13 | 0.666226 | 18.128922 | | 14 | 0.666843 | 18.145728 | | 15 | 0.848096 | 23.077881 | | 16 | 0.848096 | 23.077881 | | 17 | 0.853364 | 23.221225 | | 18 | 0.853364 | 23.221225 | | 19 | 0.906662 | 24.671530 | | 20 | 0.928376 | 25.262399 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.589796 eV f = 0.0000 = 0.0038 ------------------------------------------------------------- 1A -> 2B = 0.576882 1A -> 4B = -0.261964 2A -> 1B = -0.711249 2A -> 3B = -0.289908 ------------------------------------------------------------- Excitation n. 2: 0.654779 eV f = 0.0000 = 1.9967 ------------------------------------------------------------- 1A -> 1B = 0.651843 1A -> 3B = 0.275144 2A -> 2B = -0.641425 2A -> 4B = 0.281760 ------------------------------------------------------------- Excitation n. 3: 9.166039 eV f = 0.0000 = 0.2201 ------------------------------------------------------------- 1A -> 1B = 0.724779 1A -> 5B = -0.151343 2A -> 2B = 0.662273 ------------------------------------------------------------- Excitation n. 4: 9.243480 eV f = 0.0000 = 0.2435 ------------------------------------------------------------- 1A -> 2B = -0.686765 1A -> 4B = 0.153679 2A -> 1B = -0.680049 2A -> 3B = 0.130267 2A -> 5B = 0.151136 ------------------------------------------------------------- Excitation n. 5: 12.464015 eV f = 0.0000 = 0.9985 ------------------------------------------------------------- 1A -> 1B = -0.208336 1A -> 3B = 0.601017 2A -> 2B = 0.352388 2A -> 4B = 0.668178 ------------------------------------------------------------- Excitation n. 6: 12.523656 eV f = 0.0000 = 0.9656 ------------------------------------------------------------- 1A -> 2B = -0.405633 1A -> 4B = -0.558583 2A -> 1B = 0.166083 2A -> 3B = -0.685334 ------------------------------------------------------------- Excitation n. 7: 15.771467 eV f = 0.0000 = 0.9149 ------------------------------------------------------------- 1A -> 2B = -0.150373 1A -> 4B = 0.206543 1A -> 10B = -0.340506 2A -> 3B = -0.221224 2A -> 5B = -0.873684 ------------------------------------------------------------- Excitation n. 8: 16.158815 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.588054 1A -> 9B = 0.120974 2A -> 7B = -0.796197 ------------------------------------------------------------- Excitation n. 9: 16.158815 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.120974 1A -> 9B = -0.588054 2A -> 6B = 0.796197 ------------------------------------------------------------- Excitation n. 10: 16.247637 eV f = 0.0000 = 0.9055 ------------------------------------------------------------- 1A -> 3B = -0.287259 1A -> 5B = -0.836885 2A -> 2B = -0.145097 2A -> 4B = 0.207799 2A -> 10B = -0.381977 ------------------------------------------------------------- Excitation n. 11: 16.279973 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.721838 2A -> 8B = -0.205761 2A -> 9B = -0.654183 ------------------------------------------------------------- Excitation n. 12: 16.279973 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 7B = 0.721838 2A -> 8B = 0.654183 2A -> 9B = -0.205761 ------------------------------------------------------------- Excitation n. 13: 18.128922 eV f = 0.0000 = 0.8976 ------------------------------------------------------------- 1A -> 3B = -0.681791 1A -> 5B = 0.335733 2A -> 4B = 0.637971 ------------------------------------------------------------- Excitation n. 14: 18.145728 eV f = 0.0000 = 0.8919 ------------------------------------------------------------- 1A -> 4B = 0.732611 2A -> 3B = -0.605853 2A -> 5B = 0.291486 ------------------------------------------------------------- Excitation n. 15: 23.077881 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.553830 1A -> 7B = -0.408374 2A -> 8B = 0.550412 2A -> 9B = 0.472539 ------------------------------------------------------------- Excitation n. 16: 23.077881 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.408374 1A -> 7B = 0.553830 2A -> 8B = -0.472539 2A -> 9B = 0.550412 ------------------------------------------------------------- Excitation n. 17: 23.221225 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.541660 1A -> 9B = -0.585361 2A -> 6B = -0.523016 2A -> 7B = 0.299896 ------------------------------------------------------------- Excitation n. 18: 23.221225 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.585361 1A -> 9B = -0.541660 2A -> 6B = -0.299896 2A -> 7B = -0.523016 ------------------------------------------------------------- Excitation n. 19: 24.671530 eV f = 0.0000 = 0.9941 ------------------------------------------------------------- 1A -> 5B = -0.394000 2A -> 10B = 0.912946 ------------------------------------------------------------- Excitation n. 20: 25.262399 eV f = 0.0000 = 0.9941 ------------------------------------------------------------- 1A -> 10B = 0.932557 2A -> 5B = -0.342699 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 = -0.9990775688 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.506 seconds Total CPU time for QuAcK = 17.742 seconds