206 significant shell pairs computed in 0.000096 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 2.666416 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 7.3699318893 ------------------ Nuclear repulsion energy = 0.1356864643 ------------------ 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 = 0.732 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.7761215183 | -0.3859313241 | 1.000000 | | 2 | -0.8705531063 | -0.4227534146 | 0.099385 | | 3 | -0.9747839663 | -0.5492678705 | 0.059663 | | 4 | -0.9971604075 | -0.5989975590 | 0.017047 | | 5 | -0.9995821529 | -0.6150721601 | 0.006424 | | 6 | -0.9998579496 | -0.6210814404 | 0.002582 | | 7 | -0.9998938713 | -0.6234320372 | 0.001030 | | 8 | -0.9998989877 | -0.6243592274 | 0.000409 | | 9 | -0.9998997503 | -0.6247251546 | 0.000162 | | 10 | -0.9998998664 | -0.6248694556 | 0.000064 | | 11 | -0.9998998842 | -0.6249263110 | 0.000025 | | 12 | -0.9998998869 | -0.6249486971 | 0.000010 | | 13 | -0.9998998873 | -0.6249575070 | 0.000004 | | 14 | -0.9998998874 | -0.6249609728 | 0.000002 | | 15 | -0.9998998874 | -0.6249623359 | 0.000001 | | 16 | -0.9998998874 | -0.6249628719 | 0.000000 | | 17 | -0.9998998874 | -0.6249630827 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.2712934607 au One-electron a energy: -0.6356467304 au One-electron b energy: -0.6356467304 au Kinetic energy: 0.9997840851 au Kinetic a energy: 0.4998920425 au Kinetic b energy: 0.4998920425 au Potential energy: -2.2710775458 au Potential a energy: -1.1355387729 au Potential b energy: -1.1355387729 au ------------------------------------------------- Two-electron energy: 0.1357071090 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.1357071090 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.7606701917 au Hartree aa energy: 0.3124815413 au Hartree ab energy: 0.1357071090 au Hartree bb energy: 0.3124815413 au Exchange energy: -0.6249630827 au Exchange a energy: -0.3124815413 au Exchange b energy: -0.3124815413 au ------------------------------------------------- Electronic energy: -1.1355863517 au Nuclear repulsion: 0.1356864643 au UHF energy: -0.9998998874 au ------------------------------------------------- UHF HOMO a energy: -13.604050 eV UHF LUMO a energy: 1.238362 eV UHF HOMOa-LUMOa gap: 14.842412 eV ------------------------------------------------- UHF HOMO b energy: -13.604050 eV UHF LUMO b energy: 1.238362 eV UHF HOMOb-LUMOb gap : 14.842412 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.235755 (exact) : 0.000000 : 0.999650 ------------------------------------------------- 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 -0.00288226 -0.72353947 -0.11474913 -0.01940174 0.00000000 2 0.00015907 -0.02137194 0.03237925 0.35175020 0.00000000 3 0.00234502 0.78629161 -0.21164833 -2.92018424 0.00000000 4 -0.00077243 -0.87364620 0.05107606 1.77285198 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.02303387 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00572861 7 0.00017077 -0.00132163 0.07957203 -0.01509898 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.08386732 9 0.00000000 0.00000000 0.00000000 0.00000000 0.02085811 10 -0.00072073 0.00479721 -0.28950354 0.05500701 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.03983435 12 0.00000000 0.00000000 0.00000000 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0.00000000 0.00000000 58 0.00000000 0.00000000 0.17844422 2.90050034 -3.61050271 59 -0.00000182 -0.00000530 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.18375784 2.88621269 -3.62445320 61 4.79040754 -1.64290240 0.00000000 0.00000000 0.00000000 62 0.73472829 2.14233538 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -2.07354029 0.05646526 0.06827918 64 2.14233538 -0.73472829 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 2.14233613 -0.73472855 0.00000000 0.00000000 0.00000000 67 1.64290240 4.79040754 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -2.07354029 0.05646526 0.06827918 69 0.73472855 2.14233613 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -4.63747518 0.12870634 0.15503905 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49993962 2 0.04550898 3 0.24179406 4 0.35158641 5 0.47831575 6 0.47831575 7 0.48533368 8 0.54472048 9 0.54472048 10 0.56059973 11 1.12654003 12 1.22051887 13 1.82111748 14 1.82544869 15 1.82544869 16 1.89452957 17 1.89452957 18 1.91850486 19 2.06814818 20 2.06814818 21 2.06815003 22 2.06815003 23 2.06988296 24 2.11293536 25 2.11293536 26 2.11293544 27 2.11293544 28 2.11443071 29 3.05764616 30 3.13316242 31 4.42094673 32 4.43064393 33 4.43064393 34 4.47914545 35 4.47914545 36 4.50775859 37 6.05501883 38 6.05501883 39 6.05501974 40 6.05501974 41 6.05502017 42 6.05502017 43 6.05507082 44 6.08672448 45 6.08672448 46 6.08672537 47 6.08672537 48 6.08672565 49 6.08672565 50 6.08677520 51 8.12086152 52 8.12086152 53 8.12086237 54 8.12086237 55 8.12158858 56 8.16500771 57 8.16500771 58 8.16500829 59 8.16500829 60 8.16571826 61 9.63786313 62 9.68569498 63 9.70014296 64 9.70014296 65 9.71282401 66 9.74327306 67 9.74327306 68 9.75792382 69 22.39908073 70 22.45543607 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49993962 2 0.04550898 3 0.24179406 4 0.35158641 5 0.47831575 6 0.47831575 7 0.48533368 8 0.54472048 9 0.54472048 10 0.56059973 11 1.12654003 12 1.22051887 13 1.82111748 14 1.82544869 15 1.82544869 16 1.89452957 17 1.89452957 18 1.91850486 19 2.06814818 20 2.06814818 21 2.06815003 22 2.06815003 23 2.06988296 24 2.11293536 25 2.11293536 26 2.11293544 27 2.11293544 28 2.11443071 29 3.05764616 30 3.13316242 31 4.42094673 32 4.43064393 33 4.43064393 34 4.47914545 35 4.47914545 36 4.50775859 37 6.05501883 38 6.05501883 39 6.05501974 40 6.05501974 41 6.05502017 42 6.05502017 43 6.05507082 44 6.08672448 45 6.08672448 46 6.08672537 47 6.08672537 48 6.08672565 49 6.08672565 50 6.08677520 51 8.12086152 52 8.12086152 53 8.12086237 54 8.12086237 55 8.12158858 56 8.16500771 57 8.16500771 58 8.16500829 59 8.16500829 60 8.16571826 61 9.63786313 62 9.68569498 63 9.70014296 64 9.70014296 65 9.71282401 66 9.74327306 67 9.74327306 68 9.75792382 69 22.39908073 70 22.45543608 Total CPU time for UHF = 1.488 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.843 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 | 0.546372 | 14.867544 | | 2 | 0.546398 | 14.868240 | | 3 | 0.784715 | 21.353170 | | 4 | 0.784857 | 21.357046 | | 5 | 0.856216 | 23.298819 | | 6 | 0.856753 | 23.313436 | | 7 | 1.027419 | 27.957493 | | 8 | 1.033267 | 28.116615 | | 9 | 1.038977 | 28.272004 | | 10 | 1.038977 | 28.272004 | | 11 | 1.043031 | 28.382326 | | 12 | 1.043031 | 28.382326 | | 13 | 1.045476 | 28.448862 | | 14 | 1.045476 | 28.448862 | | 15 | 1.045549 | 28.450828 | | 16 | 1.045549 | 28.450828 | | 17 | 1.076596 | 29.295681 | | 18 | 1.078210 | 29.339596 | | 19 | 1.703174 | 46.345727 | | 20 | 1.703217 | 46.346892 | ------------------------------------------------------------- *** 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| -13.604050 -13.604050| 0.011921 0.011921| 0.964472 0.964472| -13.592552 -13.592552| | 2| 1.238362 1.238362| -0.733480 -0.733480| 0.983005 0.983005| 0.517348 0.517348| | 3| 6.579551 6.579551| -0.195320 -0.195320| 0.993164 0.993164| 6.385566 6.385566| | 4| 9.567153 9.567153| -0.910138 -0.910138| 0.971674 0.971674| 8.682796 8.682796| | 5| 13.015635 13.015635| -0.283030 -0.283030| 0.990794 0.990794| 12.735210 12.735210| | 6| 13.015635 13.015635| -0.283030 -0.283030| 0.990794 0.990794| 12.735210 12.735210| | 7| 13.206602 13.206602| -0.358099 -0.358099| 0.987640 0.987640| 12.852930 12.852930| | 8| 14.822599 14.822599| -0.565448 -0.565448| 0.978760 0.978760| 14.269161 14.269161| | 9| 14.822599 14.822599| -0.565448 -0.565448| 0.978760 0.978760| 14.269161 14.269161| | 10| 15.254696 15.254696| -0.578031 -0.578031| 0.965554 0.965554| 14.696576 14.696576| | 11| 30.654716 30.654716| -0.544805 -0.544805| 0.628001 0.628001| 30.312578 30.312578| | 12| 33.212010 33.212010| -0.372002 -0.372002| 0.442098 0.442098| 33.047549 33.047549| | 13| 49.555131 49.555131| -0.838341 -0.838341| 0.940516 0.940516| 48.766658 48.766658| | 14| 49.672989 49.672989| -0.844763 -0.844763| 0.948067 0.948067| 48.872097 48.872097| | 15| 49.672989 49.672989| -0.844763 -0.844763| 0.948067 0.948067| 48.872097 48.872097| | 16| 51.552775 51.552775| -1.040442 -1.040442| 0.932738 0.932738| 50.582315 50.582315| | 17| 51.552775 51.552775| -1.040442 -1.040442| 0.932738 0.932738| 50.582315 50.582315| | 18| 52.205176 52.205176| -0.991145 -0.991145| 0.649154 0.649154| 51.561771 51.561771| | 19| 56.277179 56.277179| -0.556173 -0.556173| 0.955716 0.955716| 55.745635 55.745635| | 20| 56.277179 56.277179| -0.556173 -0.556173| 0.955716 0.955716| 55.745635 55.745635| | 21| 56.277229 56.277229| -0.555430 -0.555430| 0.953592 0.953592| 55.747575 55.747575| | 22| 56.277229 56.277229| -0.555430 -0.555430| 0.953592 0.953592| 55.747575 55.747575| | 23| 56.324384 56.324384| -0.552650 -0.552650| 0.918585 0.918585| 55.816728 55.816728| | 24| 57.495900 57.495900| -0.665276 -0.665276| 0.942275 0.942275| 56.869027 56.869027| | 25| 57.495900 57.495900| -0.665276 -0.665276| 0.942275 0.942275| 56.869027 56.869027| | 26| 57.495902 57.495902| -0.656051 -0.656051| 0.950958 0.950958| 56.872025 56.872025| | 27| 57.495902 57.495902| -0.656051 -0.656051| 0.950958 0.950958| 56.872025 56.872025| | 28| 57.536590 57.536590| -0.667253 -0.667253| 0.939111 0.939111| 56.909966 56.909966| | 29| 83.202790 83.202790| 0.458988 0.458988| 0.724198 0.724198| 83.535188 83.535188| | 30| 85.257692 85.257692| 0.278087 0.278087| 0.716780 0.716780| 85.457019 85.457019| | 31| 120.300088 120.300088| -0.689339 -0.689339| 0.816751 0.816751| 119.737070 119.737070| | 32| 120.563962 120.563962| -0.800725 -0.800725| 0.589553 0.589553| 120.091893 120.091893| | 33| 120.563962 120.563962| -0.800725 -0.800725| 0.589553 0.589553| 120.091893 120.091893| | 34| 121.883756 121.883756| -0.765361 -0.765361| 0.848526 0.848526| 121.234327 121.234327| | 35| 121.883756 121.883756| -0.765361 -0.765361| 0.848526 0.848526| 121.234327 121.234327| | 36| 122.662359 122.662359| -0.721048 -0.721048| 0.801240 0.801240| 122.084627 122.084627| | 37| 164.765455 164.765455| -0.762161 -0.762161| 0.959942 0.959942| 164.033824 164.033824| | 38| 164.765455 164.765455| -0.762161 -0.762161| 0.959942 0.959942| 164.033824 164.033824| | 39| 164.765479 164.765479| -0.761785 -0.761785| 0.959928 0.959928| 164.034221 164.034221| | 40| 164.765479 164.765479| -0.761785 -0.761785| 0.959928 0.959928| 164.034221 164.034221| | 41| 164.765491 164.765491| -0.761317 -0.761317| 0.959896 0.959896| 164.034706 164.034706| | 42| 164.765491 164.765491| -0.761317 -0.761317| 0.959896 0.959896| 164.034706 164.034706| | 43| 164.766869 164.766869| -0.761132 -0.761132| 0.959879 0.959879| 164.036275 164.036275| | 44| 165.628209 165.628209| -0.800551 -0.800551| 0.957825 0.957825| 164.861422 164.861422| | 45| 165.628209 165.628209| -0.800551 -0.800551| 0.957825 0.957825| 164.861422 164.861422| | 46| 165.628234 165.628234| -0.800172 -0.800172| 0.957810 0.957810| 164.861820 164.861820| | 47| 165.628234 165.628234| -0.800172 -0.800172| 0.957810 0.957810| 164.861820 164.861820| | 48| 165.628241 165.628241| -0.799887 -0.799887| 0.957403 0.957403| 164.862427 164.862427| | 49| 165.628241 165.628241| -0.799887 -0.799887| 0.957403 0.957403| 164.862427 164.862427| | 50| 165.629590 165.629590| -0.799208 -0.799208| 0.956663 0.956663| 164.865017 164.865017| | 51| 220.979898 220.979898| -2.227848 -2.227848| 0.867946 0.867946| 219.046246 219.046246| | 52| 220.979898 220.979898| -2.227848 -2.227848| 0.867946 0.867946| 219.046246 219.046246| | 53| 220.979921 220.979921| -2.213390 -2.213390| 0.849251 0.849251| 219.100198 219.100198| | 54| 220.979921 220.979921| -2.213390 -2.213390| 0.849251 0.849251| 219.100198 219.100198| | 55| 220.999682 220.999682| -2.221616 -2.221616| 0.862445 0.862445| 219.083660 219.083660| | 56| 222.181177 222.181177| -2.321834 -2.321834| 0.861499 0.861499| 220.180918 220.180918| | 57| 222.181177 222.181177| -2.321834 -2.321834| 0.861499 0.861499| 220.180918 220.180918| | 58| 222.181192 222.181192| -2.313180 -2.313180| 0.860397 0.860397| 220.190939 220.190939| | 59| 222.181192 222.181192| -2.313180 -2.313180| 0.860397 0.860397| 220.190939 220.190939| | 60| 222.200512 222.200512| -2.308837 -2.308837| 0.854614 0.854614| 220.227346 220.227346| | 61| 262.259614 262.259614| -2.746146 -2.746146| 0.890565 0.890565| 259.813992 259.813992| | 62| 263.561185 263.561185| -2.201690 -2.201690| 0.910246 0.910246| 261.557104 261.557104| | 63| 263.954335 263.954335| -1.704326 -1.704326| 0.928827 0.928827| 262.371310 262.371310| | 64| 263.954335 263.954335| -1.704326 -1.704326| 0.928827 0.928827| 262.371310 262.371310| | 65| 264.299404 264.299404| -2.371729 -2.371729| 0.904892 0.904892| 262.153246 262.153246| | 66| 265.127964 265.127964| -1.772439 -1.772439| 0.925914 0.925914| 263.486838 263.486838| | 67| 265.127964 265.127964| -1.772439 -1.772439| 0.925914 0.925914| 263.486838 263.486838| | 68| 265.526632 265.526632| -1.860023 -1.860023| 0.921956 0.921956| 263.811772 263.811772| | 69| 609.510032 609.510032| -0.956046 -0.956046| 0.966078 0.966078| 608.586417 608.586417| | 70| 611.043539 611.043539| -1.013388 -1.013388| 0.961859 0.961859| 610.068803 610.068803| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.592552 eV UG0W0 LUMO energy: 0.517348 eV UG0W0 HOMO-LUMO gap : 14.109900 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.028193 au RPA@UG0W0 correlation energy: -0.028293 au GM@UG0W0 total energy : -1.054031 au GM@UG0W0 correlation energy: -0.054131 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.377805 | 10.280592 | | 2 | 0.377858 | 10.282053 | | 3 | 0.478573 | 13.022645 | | 4 | 0.479020 | 13.034792 | | 5 | 0.586541 | 15.960583 | | 6 | 0.594511 | 16.177464 | | 7 | 0.606534 | 16.504644 | | 8 | 0.606534 | 16.504644 | | 9 | 0.610997 | 16.626078 | | 10 | 0.610997 | 16.626078 | | 11 | 0.714225 | 19.435059 | | 12 | 0.714823 | 19.451338 | | 13 | 0.888216 | 24.169585 | | 14 | 0.888404 | 24.174710 | | 15 | 0.890891 | 24.242382 | | 16 | 0.890891 | 24.242382 | | 17 | 0.890898 | 24.242566 | | 18 | 0.890898 | 24.242566 | | 19 | 1.246978 | 33.931990 | | 20 | 1.246985 | 33.932183 | ------------------------------------------------------------- --------------------------------------------------------------- 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 0.295649 0.087409 0.022019 3 0.000000 0.000000 -0.117771 0.013870 0.004425 4 -0.000000 -0.000000 -0.000000 0.000000 0.000000 5 -0.000000 0.000000 1.252198 1.568000 0.613131 6 0.000000 -0.000000 0.000000 0.000000 0.000000 7 -0.000000 -0.000000 -0.000000 0.000000 0.000000 8 0.000000 -0.000000 0.000000 0.000000 0.000000 9 1.071353 0.796825 -0.000000 1.782727 0.726161 10 0.796825 -1.071353 0.000000 1.782727 0.726161 11 -0.000000 -0.000000 -0.381386 0.145455 0.069258 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 0.003823 0.000015 0.000009 15 0.008391 -0.010649 -0.000000 0.000184 0.000109 16 -0.010649 -0.008391 0.000000 0.000184 0.000109 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 0.000000 0.000000 0.000000 20 -0.000000 -0.000000 -0.009814 0.000096 0.000080 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 10.280592 eV f = 0.0000 = 0.2706 ------------------------------------------------------------- 1A -> 2A = 0.697030 1A -> 3A = -0.111591 1B -> 2B = -0.697030 1B -> 3B = -0.111591 ------------------------------------------------------------- Excitation n. 2: 10.282053 eV f = 0.0220 = 0.2783 ------------------------------------------------------------- 1A -> 2A = -0.697558 1A -> 3A = 0.105495 1B -> 2B = -0.697558 1B -> 3B = -0.105495 ------------------------------------------------------------- Excitation n. 3: 13.022645 eV f = 0.0044 = 0.9471 ------------------------------------------------------------- 1A -> 2A = 0.102492 1A -> 3A = 0.693594 1B -> 2B = 0.102492 1B -> 3B = -0.693594 ------------------------------------------------------------- Excitation n. 4: 13.034792 eV f = 0.0000 = 0.9465 ------------------------------------------------------------- 1A -> 2A = -0.109470 1A -> 3A = -0.692759 1B -> 2B = 0.109470 1B -> 3B = -0.692759 ------------------------------------------------------------- Excitation n. 5: 15.960583 eV f = 0.6131 = 0.9346 ------------------------------------------------------------- 1A -> 4A = 0.430340 1A -> 7A = -0.536355 1A -> 10A = -0.147520 1B -> 4B = -0.430340 1B -> 7B = -0.536355 1B -> 10B = -0.147520 ------------------------------------------------------------- Excitation n. 6: 16.177464 eV f = 0.0000 = 0.9342 ------------------------------------------------------------- 1A -> 4A = -0.440952 1A -> 7A = 0.528295 1A -> 10A = 0.148422 1B -> 4B = -0.440952 1B -> 7B = -0.528295 1B -> 10B = -0.148422 ------------------------------------------------------------- Excitation n. 7: 16.504644 eV f = 0.0000 = 1.0002 ------------------------------------------------------------- 1A -> 5A = 0.562472 1A -> 6A = -0.427485 1B -> 5B = -0.503039 1B -> 6B = -0.496055 ------------------------------------------------------------- Excitation n. 8: 16.504644 eV f = 0.0000 = 1.0002 ------------------------------------------------------------- 1A -> 5A = -0.427485 1A -> 6A = -0.562472 1B -> 5B = -0.496055 1B -> 6B = 0.503039 ------------------------------------------------------------- Excitation n. 9: 16.626078 eV f = 0.7262 = 0.9999 ------------------------------------------------------------- 1A -> 5A = -0.448332 1A -> 6A = 0.545936 1B -> 5B = -0.604077 1B -> 6B = -0.366249 ------------------------------------------------------------- Excitation n. 10: 16.626078 eV f = 0.7262 = 0.9999 ------------------------------------------------------------- 1A -> 5A = -0.545936 1A -> 6A = -0.448332 1B -> 5B = 0.366249 1B -> 6B = -0.604077 ------------------------------------------------------------- Excitation n. 11: 19.435059 eV f = 0.0693 = 0.8577 ------------------------------------------------------------- 1A -> 4A = 0.556939 1A -> 7A = 0.418707 1A -> 10A = 0.109395 1B -> 4B = -0.556939 1B -> 7B = 0.418707 1B -> 10B = 0.109395 ------------------------------------------------------------- Excitation n. 12: 19.451338 eV f = 0.0000 = 0.8622 ------------------------------------------------------------- 1A -> 4A = -0.548623 1A -> 7A = -0.428081 1A -> 10A = -0.114559 1B -> 4B = -0.548623 1B -> 7B = 0.428081 1B -> 10B = 0.114559 ------------------------------------------------------------- Excitation n. 13: 24.169585 eV f = 0.0000 = 1.0002 ------------------------------------------------------------- 1A -> 7A = 0.185634 1A -> 10A = -0.679834 1B -> 7B = -0.185634 1B -> 10B = 0.679834 ------------------------------------------------------------- Excitation n. 14: 24.174710 eV f = 0.0000 = 0.9955 ------------------------------------------------------------- 1A -> 7A = -0.181464 1A -> 10A = 0.680911 1B -> 7B = -0.181464 1B -> 10B = 0.680911 ------------------------------------------------------------- Excitation n. 15: 24.242382 eV f = 0.0001 = 1.0001 ------------------------------------------------------------- 1A -> 8A = 0.518400 1A -> 9A = -0.480605 1B -> 8B = -0.667366 1B -> 9B = -0.233113 ------------------------------------------------------------- Excitation n. 16: 24.242382 eV f = 0.0001 = 1.0001 ------------------------------------------------------------- 1A -> 8A = 0.480605 1A -> 9A = 0.518400 1B -> 8B = 0.233113 1B -> 9B = -0.667366 ------------------------------------------------------------- Excitation n. 17: 24.242566 eV f = 0.0000 = 0.9998 ------------------------------------------------------------- 1A -> 8A = -0.396220 1A -> 9A = 0.585497 1B -> 8B = -0.702861 ------------------------------------------------------------- Excitation n. 18: 24.242566 eV f = 0.0000 = 0.9998 ------------------------------------------------------------- 1A -> 8A = -0.585497 1A -> 9A = -0.396220 1B -> 9B = -0.702861 ------------------------------------------------------------- Excitation n. 19: 33.931990 eV f = 0.0000 = 0.9999 ------------------------------------------------------------- 1A -> 11A = 0.704489 1B -> 11B = -0.704489 ------------------------------------------------------------- Excitation n. 20: 33.932183 eV f = 0.0001 = 1.0001 ------------------------------------------------------------- 1A -> 11A = -0.704490 1B -> 11B = -0.704490 Thomas-Reiche-Kuhn sum rule = 2.161461 ------------------------------------------------------------------------------- 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 = -0.9998998874 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.488 seconds Total CPU time for QuAcK = 18.553 seconds