210 significant shell pairs computed in 0.000097 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.390723 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 5.9526372952 ------------------ Nuclear repulsion energy = 0.1679927653 ------------------ 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 = 0.962 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8083397660 | -0.4002138614 | 1.000000 | | 2 | -0.8699917985 | -0.4086644291 | 0.078859 | | 3 | -0.9522998660 | -0.5088290180 | 0.074686 | | 4 | -0.9915668910 | -0.5799589580 | 0.032580 | | 5 | -0.9987794826 | -0.6072948011 | 0.011266 | | 6 | -0.9998101146 | -0.6176779332 | 0.004270 | | 7 | -0.9999561072 | -0.6218035510 | 0.001770 | | 8 | -0.9999774666 | -0.6234675768 | 0.000725 | | 9 | -0.9999806860 | -0.6241397991 | 0.000295 | | 10 | -0.9999811814 | -0.6244108206 | 0.000119 | | 11 | -0.9999812586 | -0.6245198219 | 0.000048 | | 12 | -0.9999812707 | -0.6245635676 | 0.000019 | | 13 | -0.9999812726 | -0.6245810945 | 0.000008 | | 14 | -0.9999812729 | -0.6245881075 | 0.000003 | | 15 | -0.9999812730 | -0.6245909108 | 0.000001 | | 16 | -0.9999812730 | -0.6245920306 | 0.000000 | | 17 | -0.9999812730 | -0.6245924776 | 0.000000 | | 18 | -0.9999812730 | -0.6245926559 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3361011878 au One-electron a energy: -0.6680505939 au One-electron b energy: -0.6680505939 au Kinetic energy: 0.9990024361 au Kinetic a energy: 0.4995012181 au Kinetic b energy: 0.4995012181 au Potential energy: -2.3351036239 au Potential a energy: -1.1675518119 au Potential b energy: -1.1675518119 au ------------------------------------------------- Two-electron energy: 0.1681271495 au Two-electron aa energy: 0.0000000000 au Two-electron ab energy: 0.1681271495 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.7927198054 au Hartree aa energy: 0.3122963280 au Hartree ab energy: 0.1681271495 au Hartree bb energy: 0.3122963280 au Exchange energy: -0.6245926559 au Exchange a energy: -0.3122963280 au Exchange b energy: -0.3122963280 au ------------------------------------------------- Electronic energy: -1.1679740383 au Nuclear repulsion: 0.1679927653 au UHF energy: -0.9999812730 au ------------------------------------------------- UHF HOMO a energy: -13.603610 eV UHF LUMO a energy: 1.289239 eV UHF HOMOa-LUMOa gap: 14.892849 eV ------------------------------------------------- UHF HOMO b energy: -13.603610 eV UHF LUMO b energy: 1.289239 eV UHF HOMOb-LUMOb gap : 14.892849 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.233083 (exact) : 0.000000 : 0.996665 ------------------------------------------------- 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 -0.00948619 -0.72597078 -0.08499594 -0.05696437 0.15590805 2 0.00077785 -0.01950398 -0.00647017 0.35645718 0.10705537 3 0.00446429 0.77064410 0.05360841 -2.93641992 -0.96294358 4 0.00013334 -0.86925619 -0.23667647 1.83586870 0.53308695 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00020347 0.00256881 0.00291575 0.01087165 -0.50359434 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00033247 -0.00934560 -0.00700778 -0.04038024 1.83658652 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 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-31.18935319 32.74606294 39 0.00000000 0.00000000 -0.02466464 -14.98058845 15.45222738 40 0.14713626 1.33033446 0.00000000 0.00000000 0.00000000 41 1.33033446 -0.14713626 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 1.32402268 -0.06240612 -0.00049780 43 -0.97653589 -8.82936221 0.00000000 0.00000000 0.00000000 44 -8.82936221 0.97653589 0.00000000 0.00000000 0.00000000 45 0.00000000 0.00000000 -8.31359510 0.22959021 -0.00217587 46 0.07246979 0.65523654 0.00000000 0.00000000 0.00000000 47 0.65523654 -0.07246979 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 0.68465291 -0.01961383 0.02947596 49 0.00000000 0.00000000 -0.00361680 3.45241741 -3.57077174 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00013231 0.00119632 0.00000000 0.00000000 0.00000000 52 0.00000000 0.00000000 -0.00361680 3.45241741 -3.57077174 53 0.00119632 -0.00013231 0.00000000 0.00000000 0.00000000 54 0.00000000 0.00000000 0.03896140 3.44367073 -3.57545522 55 0.00000000 0.00000000 -0.00953139 3.18138289 -3.37391987 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.00010804 -0.00097689 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 -0.00953139 3.18138289 -3.37391987 59 -0.00097689 0.00010804 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 -0.04584806 3.19038059 -3.37196720 61 0.54751748 4.95038662 0.00000000 0.00000000 0.00000000 62 2.21388020 -0.24485726 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 2.05351178 -0.04576282 0.00045563 64 0.24485726 2.21388020 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.24488251 2.21410844 0.00000000 0.00000000 0.00000000 67 4.95038662 -0.54751748 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 2.05351178 -0.04576282 0.00045563 69 2.21410844 -0.24488251 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 4.60014288 -0.10806823 -0.00377461 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49992344 2 0.04737867 3 0.25176059 4 0.35634325 5 0.43755520 6 0.47559108 7 0.47559108 8 0.54735072 9 0.54735072 10 0.64421685 11 1.12226383 12 1.22367784 13 1.78462569 14 1.82068065 15 1.82068065 16 1.89929005 17 1.89929005 18 1.96827199 19 2.06809403 20 2.06809403 21 2.06874641 22 2.06874641 23 2.09239804 24 2.11284626 25 2.11284626 26 2.11331472 27 2.11331472 28 2.16948859 29 3.04649785 30 3.14590876 31 4.41451930 32 4.42537248 33 4.42537248 34 4.48573998 35 4.48573998 36 4.59925435 37 6.05491868 38 6.05491868 39 6.05491972 40 6.05491972 41 6.05493386 42 6.05493386 43 6.05562257 44 6.08659982 45 6.08659982 46 6.08660139 47 6.08660139 48 6.08660932 49 6.08660932 50 6.08727750 51 8.12072422 52 8.12072422 53 8.12078404 54 8.12078404 55 8.12540734 56 8.16483772 57 8.16483772 58 8.16491977 59 8.16491977 60 8.17231894 61 9.63218279 62 9.69869306 63 9.69869306 64 9.69925154 65 9.71465549 66 9.74517838 67 9.74517838 68 9.79196054 69 22.19764411 70 22.69336098 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49992344 2 0.04737867 3 0.25176059 4 0.35634325 5 0.43755520 6 0.47559108 7 0.47559108 8 0.54735072 9 0.54735072 10 0.64421685 11 1.12226383 12 1.22367784 13 1.78462569 14 1.82068065 15 1.82068065 16 1.89929005 17 1.89929005 18 1.96827199 19 2.06809403 20 2.06809403 21 2.06874641 22 2.06874641 23 2.09239804 24 2.11284626 25 2.11284626 26 2.11331472 27 2.11331472 28 2.16948859 29 3.04649785 30 3.14590876 31 4.41451930 32 4.42537248 33 4.42537248 34 4.48573998 35 4.48573998 36 4.59925435 37 6.05491868 38 6.05491868 39 6.05491972 40 6.05491972 41 6.05493386 42 6.05493386 43 6.05562257 44 6.08659982 45 6.08659982 46 6.08660139 47 6.08660139 48 6.08660932 49 6.08660932 50 6.08727750 51 8.12072422 52 8.12072422 53 8.12078404 54 8.12078404 55 8.12540734 56 8.16483772 57 8.16483772 58 8.16491977 59 8.16491977 60 8.17231894 61 9.63218279 62 9.69869306 63 9.69869306 64 9.69925154 65 9.71465549 66 9.74517838 67 9.74517838 68 9.79196054 69 22.19764411 70 22.69336098 Total CPU time for UHF = 1.574 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.875 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 | 0.549794 | 14.960667 | | 2 | 0.550490 | 14.979591 | | 3 | 0.796292 | 21.668196 | | 4 | 0.796609 | 21.676836 | | 5 | 0.859194 | 23.379862 | | 6 | 0.859759 | 23.395242 | | 7 | 0.965298 | 26.267098 | | 8 | 0.978716 | 26.632225 | | 9 | 1.024980 | 27.891119 | | 10 | 1.024980 | 27.891119 | | 11 | 1.033013 | 28.109713 | | 12 | 1.033013 | 28.109713 | | 13 | 1.057401 | 28.773358 | | 14 | 1.057401 | 28.773358 | | 15 | 1.057582 | 28.778265 | | 16 | 1.057582 | 28.778265 | | 17 | 1.172042 | 31.892881 | | 18 | 1.172419 | 31.903159 | | 19 | 1.689663 | 45.978074 | | 20 | 1.691565 | 46.029834 | ------------------------------------------------------------- *** 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| -13.603610 -13.603610| 0.028200 0.028200| 0.963504 0.963504| -13.576438 -13.576438| | 2| 1.289239 1.289239| -0.767959 -0.767959| 0.981758 0.981758| 0.535290 0.535290| | 3| 6.850755 6.850755| -0.177569 -0.177569| 0.993411 0.993411| 6.674355 6.674355| | 4| 9.696594 9.696594| -0.985567 -0.985567| 0.968567 0.968567| 8.742005 8.742005| | 5| 11.906483 11.906483| -0.368744 -0.368744| 0.986549 0.986549| 11.542699 11.542699| | 6| 12.941493 12.941493| -0.303266 -0.303266| 0.989866 0.989866| 12.641300 12.641300| | 7| 12.941493 12.941493| -0.303266 -0.303266| 0.989866 0.989866| 12.641300 12.641300| | 8| 14.894172 14.894172| -0.575480 -0.575480| 0.978206 0.978206| 14.331234 14.331234| | 9| 14.894172 14.894172| -0.575480 -0.575480| 0.978206 0.978206| 14.331234 14.331234| | 10| 17.530033 17.530033| -0.593099 -0.593099| 0.961083 0.961083| 16.960016 16.960016| | 11| 30.538354 30.538354| -0.509856 -0.509856| 0.727364 0.727364| 30.167503 30.167503| | 12| 33.297970 33.297970| -0.349489 -0.349489| 0.421256 0.421256| 33.150746 33.150746| | 13| 48.562139 48.562139| -0.794518 -0.794518| 0.754404 0.754404| 47.962751 47.962751| | 14| 49.543244 49.543244| -0.851112 -0.851112| 0.945118 0.945118| 48.738843 48.738843| | 15| 49.543244 49.543244| -0.851112 -0.851112| 0.945118 0.945118| 48.738843 48.738843| | 16| 51.682315 51.682315| -1.060340 -1.060340| 0.931074 0.931074| 50.695060 50.695060| | 17| 51.682315 51.682315| -1.060340 -1.060340| 0.931074 0.931074| 50.695060 50.695060| | 18| 53.559409 53.559409| -0.920894 -0.920894| 0.844144 0.844144| 52.782041 52.782041| | 19| 56.275705 56.275705| -0.571436 -0.571436| 0.954700 0.954700| 55.730155 55.730155| | 20| 56.275705 56.275705| -0.571436 -0.571436| 0.954700 0.954700| 55.730155 55.730155| | 21| 56.293457 56.293457| -0.539693 -0.539693| 0.946999 0.946999| 55.782368 55.782368| | 22| 56.293457 56.293457| -0.539693 -0.539693| 0.946999 0.946999| 55.782368 55.782368| | 23| 56.937051 56.937051| -0.694221 -0.694221| 0.854247 0.854247| 56.344015 56.344015| | 24| 57.493475 57.493475| -0.671461 -0.671461| 0.949969 0.949969| 56.855608 56.855608| | 25| 57.493475 57.493475| -0.671461 -0.671461| 0.949969 0.949969| 56.855608 56.855608| | 26| 57.506223 57.506223| -0.641572 -0.641572| 0.940508 0.940508| 56.902819 56.902819| | 27| 57.506223 57.506223| -0.641572 -0.641572| 0.940508 0.940508| 56.902819 56.902819| | 28| 59.034791 59.034791| -1.071601 -1.071601| 0.593705 0.593705| 58.398576 58.398576| | 29| 82.899429 82.899429| 0.502119 0.502119| 0.600776 0.600776| 83.201090 83.201090| | 30| 85.604538 85.604538| 1.171971 1.171971| 0.104725 0.104725| 85.727272 85.727272| | 31| 120.125189 120.125189| -0.511154 -0.511154| 0.825187 0.825187| 119.703391 119.703391| | 32| 120.420519 120.420519| -0.727828 -0.727828| 0.735314 0.735314| 119.885336 119.885336| | 33| 120.420519 120.420519| -0.727828 -0.727828| 0.735314 0.735314| 119.885336 119.885336| | 34| 122.063202 122.063202| -0.779309 -0.779309| 0.871478 0.871478| 121.384051 121.384051| | 35| 122.063202 122.063202| -0.779309 -0.779309| 0.871478 0.871478| 121.384051 121.384051| | 36| 125.152086 125.152086| -0.812806 -0.812806| 0.883581 0.883581| 124.433905 124.433905| | 37| 164.762730 164.762730| -0.781245 -0.781245| 0.958920 0.958920| 164.013578 164.013578| | 38| 164.762730 164.762730| -0.781245 -0.781245| 0.958920 0.958920| 164.013578 164.013578| | 39| 164.762758 164.762758| -0.779461 -0.779461| 0.958866 0.958866| 164.015360 164.015360| | 40| 164.762758 164.762758| -0.779461 -0.779461| 0.958866 0.958866| 164.015360 164.015360| | 41| 164.763143 164.763143| -0.777080 -0.777080| 0.958698 0.958698| 164.018157 164.018157| | 42| 164.763143 164.763143| -0.777080 -0.777080| 0.958698 0.958698| 164.018157 164.018157| | 43| 164.781883 164.781883| -0.776320 -0.776320| 0.958069 0.958069| 164.038116 164.038116| | 44| 165.624817 165.624817| -0.817785 -0.817785| 0.956751 0.956751| 164.842401 164.842401| | 45| 165.624817 165.624817| -0.817785 -0.817785| 0.956751 0.956751| 164.842401 164.842401| | 46| 165.624860 165.624860| -0.819588 -0.819588| 0.956810 0.956810| 164.840670 164.840670| | 47| 165.624860 165.624860| -0.819588 -0.819588| 0.956810 0.956810| 164.840670 164.840670| | 48| 165.625076 165.625076| -0.815523 -0.815523| 0.956466 0.956466| 164.845056 164.845056| | 49| 165.625076 165.625076| -0.815523 -0.815523| 0.956466 0.956466| 164.845056 164.845056| | 50| 165.643258 165.643258| -0.816480 -0.816480| 0.952134 0.952134| 164.865859 164.865859| | 51| 220.976162 220.976162| -2.247058 -2.247058| 0.865722 0.865722| 219.030835 219.030835| | 52| 220.976162 220.976162| -2.247058 -2.247058| 0.865722 0.865722| 219.030835 219.030835| | 53| 220.977789 220.977789| -2.221809 -2.221809| 0.862432 0.862432| 219.061631 219.061631| | 54| 220.977789 220.977789| -2.221809 -2.221809| 0.862432 0.862432| 219.061631 219.061631| | 55| 221.103596 221.103596| -2.223759 -2.223759| 0.858952 0.858952| 219.193493 219.193493| | 56| 222.176551 222.176551| -2.342011 -2.342011| 0.858899 0.858899| 220.165001 220.165001| | 57| 222.176551 222.176551| -2.342011 -2.342011| 0.858899 0.858899| 220.165001 220.165001| | 58| 222.178784 222.178784| -2.317630 -2.317630| 0.857363 0.857363| 220.191733 220.191733| | 59| 222.178784 222.178784| -2.317630 -2.317630| 0.857363 0.857363| 220.191733 220.191733| | 60| 222.380125 222.380125| -2.327619 -2.327619| 0.828649 0.828649| 220.451346 220.451346| | 61| 262.105044 262.105044| -2.738554 -2.738554| 0.877449 0.877449| 259.702103 259.702103| | 62| 263.914881 263.914881| -1.719768 -1.719768| 0.928045 0.928045| 262.318859 262.318859| | 63| 263.914881 263.914881| -1.719768 -1.719768| 0.928045 0.928045| 262.318859 262.318859| | 64| 263.930078 263.930078| -2.179773 -2.179773| 0.849710 0.849710| 262.077903 262.077903| | 65| 264.349241 264.349241| -2.738298 -2.738298| 0.500787 0.500787| 262.977935 262.977935| | 66| 265.179811 265.179811| -1.796312 -1.796312| 0.923925 0.923925| 263.520153 263.520153| | 67| 265.179811 265.179811| -1.796312 -1.796312| 0.923925 0.923925| 263.520153 263.520153| | 68| 266.452818 266.452818| -1.888523 -1.888523| 0.850139 0.850139| 264.847311 264.847311| | 69| 604.028663 604.028663| -0.823221 -0.823221| 0.973597 0.973597| 603.227176 603.227176| | 70| 617.517806 617.517806| -1.815025 -1.815025| 0.761060 0.761060| 616.136463 616.136463| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.576438 eV UG0W0 LUMO energy: 0.535290 eV UG0W0 HOMO-LUMO gap : 14.111728 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.028372 au RPA@UG0W0 correlation energy: -0.028391 au GM@UG0W0 total energy : -1.054253 au GM@UG0W0 correlation energy: -0.054272 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.347119 | 9.445587 | | 2 | 0.347736 | 9.462369 | | 3 | 0.484475 | 13.183223 | | 4 | 0.486666 | 13.242847 | | 5 | 0.577933 | 15.726354 | | 6 | 0.591649 | 16.099586 | | 7 | 0.603440 | 16.420439 | | 8 | 0.603440 | 16.420439 | | 9 | 0.612203 | 16.658885 | | 10 | 0.612203 | 16.658885 | | 11 | 0.687789 | 18.715685 | | 12 | 0.690059 | 18.777449 | | 13 | 0.860529 | 23.416174 | | 14 | 0.860529 | 23.416174 | | 15 | 0.860820 | 23.424106 | | 16 | 0.860820 | 23.424106 | | 17 | 0.900190 | 24.495426 | | 18 | 0.902669 | 24.562883 | | 19 | 1.242663 | 33.814576 | | 20 | 1.243030 | 33.824579 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -0.533313 0.284422 0.065936 3 -0.000000 -0.000000 0.325339 0.105845 0.034186 4 0.000000 0.000000 0.000000 0.000000 0.000000 5 -0.000000 -0.000000 -1.144954 1.310920 0.505082 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 0.154299 -1.327360 0.000000 1.785693 0.728804 10 -1.327360 -0.154299 0.000000 1.785693 0.728804 11 0.000000 0.000000 -0.341443 0.116583 0.053456 12 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 0.006054 0.004161 0.000000 0.000054 0.000031 14 -0.004161 0.006054 0.000000 0.000054 0.000031 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 -0.207856 0.043204 0.025999 19 -0.000000 -0.000000 0.000748 0.000001 0.000000 20 -0.000000 0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 9.445587 eV f = 0.0000 = 0.2367 ------------------------------------------------------------- 1A -> 2A = 0.698678 1B -> 2B = 0.698678 ------------------------------------------------------------- Excitation n. 2: 9.462369 eV f = 0.0659 = 0.2539 ------------------------------------------------------------- 1A -> 2A = 0.699010 1B -> 2B = -0.699010 ------------------------------------------------------------- Excitation n. 3: 13.183223 eV f = 0.0342 = 0.9793 ------------------------------------------------------------- 1A -> 3A = -0.697739 1B -> 3B = -0.697739 ------------------------------------------------------------- Excitation n. 4: 13.242847 eV f = 0.0000 = 0.9823 ------------------------------------------------------------- 1A -> 3A = 0.697983 1B -> 3B = -0.697983 ------------------------------------------------------------- Excitation n. 5: 15.726354 eV f = 0.5051 = 0.9132 ------------------------------------------------------------- 1A -> 4A = -0.431859 1A -> 5A = 0.514961 1A -> 10A = -0.188618 1B -> 4B = -0.431859 1B -> 5B = -0.514961 1B -> 10B = 0.188618 ------------------------------------------------------------- Excitation n. 6: 16.099586 eV f = 0.0000 = 0.8696 ------------------------------------------------------------- 1A -> 4A = 0.461091 1A -> 5A = -0.495455 1A -> 10A = 0.186491 1B -> 4B = -0.461091 1B -> 5B = -0.495455 1B -> 10B = 0.186491 ------------------------------------------------------------- Excitation n. 7: 16.420439 eV f = 0.0000 = 1.0059 ------------------------------------------------------------- 1A -> 6A = -0.518504 1A -> 7A = -0.468828 1B -> 6B = 0.642263 1B -> 7B = 0.275943 ------------------------------------------------------------- Excitation n. 8: 16.420439 eV f = 0.0000 = 1.0059 ------------------------------------------------------------- 1A -> 6A = -0.468828 1A -> 7A = 0.518504 1B -> 6B = 0.275943 1B -> 7B = -0.642263 ------------------------------------------------------------- Excitation n. 9: 16.658885 eV f = 0.7288 = 0.9957 ------------------------------------------------------------- 1A -> 6A = 0.684581 1A -> 7A = 0.133384 1A -> 8A = -0.106823 1B -> 6B = 0.690928 1B -> 8B = 0.107895 ------------------------------------------------------------- Excitation n. 10: 16.658885 eV f = 0.7288 = 0.9957 ------------------------------------------------------------- 1A -> 6A = 0.133384 1A -> 7A = -0.684581 1A -> 9A = 0.106823 1B -> 7B = -0.690928 1B -> 9B = -0.107895 ------------------------------------------------------------- Excitation n. 11: 18.715685 eV f = 0.0535 = 0.9078 ------------------------------------------------------------- 1A -> 4A = 0.556430 1A -> 5A = 0.424762 1B -> 4B = 0.556430 1B -> 5B = -0.424762 ------------------------------------------------------------- Excitation n. 12: 18.777449 eV f = 0.0000 = 0.9013 ------------------------------------------------------------- 1A -> 4A = -0.532537 1A -> 5A = -0.452873 1B -> 4B = 0.532537 1B -> 5B = -0.452873 ------------------------------------------------------------- Excitation n. 13: 23.416174 eV f = 0.0000 = 1.0042 ------------------------------------------------------------- 1A -> 8A = -0.515204 1A -> 9A = 0.470708 1B -> 7B = 0.106836 1B -> 8B = 0.501254 1B -> 9B = -0.485537 ------------------------------------------------------------- Excitation n. 14: 23.416174 eV f = 0.0000 = 1.0042 ------------------------------------------------------------- 1A -> 8A = -0.470708 1A -> 9A = -0.515204 1B -> 6B = -0.106836 1B -> 8B = 0.485537 1B -> 9B = 0.501254 ------------------------------------------------------------- Excitation n. 15: 23.424106 eV f = 0.0000 = 0.9941 ------------------------------------------------------------- 1A -> 8A = 0.442115 1A -> 9A = -0.542005 1B -> 7B = 0.101322 1B -> 8B = 0.426116 1B -> 9B = -0.554672 ------------------------------------------------------------- Excitation n. 16: 23.424106 eV f = 0.0000 = 0.9941 ------------------------------------------------------------- 1A -> 8A = -0.542005 1A -> 9A = -0.442115 1B -> 6B = 0.101322 1B -> 8B = -0.554672 1B -> 9B = -0.426116 ------------------------------------------------------------- Excitation n. 17: 24.495426 eV f = 0.0000 = 1.0291 ------------------------------------------------------------- 1A -> 5A = -0.199655 1A -> 10A = -0.674425 1B -> 5B = -0.199655 1B -> 10B = -0.674425 ------------------------------------------------------------- Excitation n. 18: 24.562883 eV f = 0.0260 = 0.9591 ------------------------------------------------------------- 1A -> 5A = -0.197475 1A -> 10A = -0.675201 1B -> 5B = 0.197475 1B -> 10B = 0.675201 ------------------------------------------------------------- Excitation n. 19: 33.814576 eV f = 0.0000 = 1.0071 ------------------------------------------------------------- 1A -> 11A = -0.700100 1B -> 11B = -0.700100 ------------------------------------------------------------- Excitation n. 20: 33.824579 eV f = 0.0000 = 0.9937 ------------------------------------------------------------- 1A -> 11A = -0.699496 1B -> 11B = 0.699496 Thomas-Reiche-Kuhn sum rule = 2.142330 ------------------------------------------------------------------------------- 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 = -0.9999812730 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.523 seconds Total CPU time for QuAcK = 18.935 seconds