210 significant shell pairs computed in 0.000100 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.587266 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 4.0629111697 ------------------ Nuclear repulsion energy = 0.2461289352 ------------------ 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 = 1.191 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8865769388 | -0.4608626374 | 1.000000 | | 2 | -0.9199153376 | -0.4339215703 | 0.039483 | | 3 | -0.9401719606 | -0.4547380908 | 0.051032 | | 4 | -0.9669111705 | -0.5002692888 | 0.051581 | | 5 | -0.9881580269 | -0.5476420599 | 0.038018 | | 6 | -0.9980628777 | -0.5804042936 | 0.022244 | | 7 | -1.0013058820 | -0.5987525771 | 0.011558 | | 8 | -1.0021898039 | -0.6081944025 | 0.005709 | | 9 | -1.0024109761 | -0.6128996166 | 0.002766 | | 10 | -1.0024642000 | -0.6152119282 | 0.001331 | | 11 | -1.0024767804 | -0.6163400543 | 0.000640 | | 12 | -1.0024797292 | -0.6168881067 | 0.000307 | | 13 | -1.0024804177 | -0.6171536576 | 0.000148 | | 14 | -1.0024805781 | -0.6172821141 | 0.000071 | | 15 | -1.0024806155 | -0.6173441878 | 0.000034 | | 16 | -1.0024806242 | -0.6173741634 | 0.000017 | | 17 | -1.0024806262 | -0.6173886325 | 0.000008 | | 18 | -1.0024806267 | -0.6173956147 | 0.000004 | | 19 | -1.0024806268 | -0.6173989834 | 0.000002 | | 20 | -1.0024806268 | -0.6174006086 | 0.000001 | | 21 | -1.0024806268 | -0.6174013925 | 0.000000 | | 22 | -1.0024806268 | -0.6174017706 | 0.000000 | | 23 | -1.0024806268 | -0.6174019530 | 0.000000 | | 24 | -1.0024806268 | -0.6174020410 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.4988432989 au One-electron a energy: -0.7494216495 au One-electron b energy: -0.7494216495 au Kinetic energy: 0.9837264068 au Kinetic a energy: 0.4918632034 au Kinetic b energy: 0.4918632034 au Potential energy: -2.4825697058 au Potential a energy: -1.2412848529 au Potential b energy: -1.2412848529 au ------------------------------------------------- Two-electron energy: 0.2502337369 au Two-electron aa energy: 0.0000000000 au Two-electron ab energy: 0.2502337369 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8676357779 au Hartree aa energy: 0.3087010205 au Hartree ab energy: 0.2502337369 au Hartree bb energy: 0.3087010205 au Exchange energy: -0.6174020410 au Exchange a energy: -0.3087010205 au Exchange b energy: -0.3087010205 au ------------------------------------------------- Electronic energy: -1.2486095620 au Nuclear repulsion: 0.2461289352 au UHF energy: -1.0024806268 au ------------------------------------------------- UHF HOMO a energy: -13.583595 eV UHF LUMO a energy: 1.518497 eV UHF HOMOa-LUMOa gap: 15.102091 eV ------------------------------------------------- UHF HOMO b energy: -13.583595 eV UHF LUMO b energy: 1.518497 eV UHF HOMOb-LUMOb gap : 15.102091 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.179307 (exact) : 0.000000 : 0.937344 ------------------------------------------------- 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 -1.00237822 0.17727297 -0.11001147 0.10456095 0.00000000 2 0.00620957 0.00615736 -0.24747002 -0.04360065 0.00000000 3 0.00580013 0.01867188 2.66137609 0.27565604 0.00000000 4 0.00175066 0.20130198 -2.18591675 -0.65942897 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.10700051 6 0.00000000 0.00000000 0.00000000 0.00000000 0.59337714 7 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0.00000000 52 0.00000000 0.00000000 0.06892859 3.50512862 3.53153006 53 0.01212534 0.01267908 0.00000000 0.00000000 0.00000000 54 0.00000000 0.00000000 0.16981933 3.53376038 3.53349285 55 0.00000000 0.00000000 -0.05697472 3.27585190 3.38049906 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.01661541 -0.01588976 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 -0.05697472 3.27585190 3.38049906 59 -0.01588976 -0.01661541 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 -0.10672175 3.27459138 3.32194689 61 -1.52253447 1.45604023 0.00000000 0.00000000 0.00000000 62 0.65116099 0.68089811 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -1.72714796 -0.04698065 0.10034108 64 -0.68089811 0.65116099 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.68561862 0.65567534 0.00000000 0.00000000 0.00000000 67 1.45604023 1.52253447 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -1.72714796 -0.04698065 0.10034108 69 0.65567534 0.68561862 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -3.77223940 -0.05783450 0.19514121 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49918790 2 0.05580372 3 0.25124259 4 0.35017014 5 0.44630958 6 0.44630958 7 0.48701543 8 0.58966724 9 0.58966724 10 0.81862472 11 1.13319608 12 1.24088888 13 1.76717081 14 1.81757297 15 1.81757297 16 1.89331526 17 1.89331526 18 1.97660598 19 1.99302377 20 1.99302377 21 2.06222257 22 2.06222257 23 2.08891781 24 2.11741124 25 2.11741124 26 2.27096304 27 2.27096304 28 2.77360349 29 3.08028329 30 3.15495181 31 4.32926856 32 4.42481465 33 4.42481465 34 4.50739619 35 4.50739619 36 4.77768035 37 6.04215795 38 6.04638675 39 6.04638675 40 6.05370622 41 6.05370622 42 6.05406481 43 6.05406481 44 6.08509198 45 6.08509198 46 6.08527452 47 6.08527452 48 6.10394401 49 6.10394401 50 6.19263069 51 8.06458804 52 8.06458804 53 8.06655374 54 8.11661773 55 8.11661773 56 8.16545495 57 8.16545495 58 8.26173837 59 8.26173837 60 8.67617369 61 9.62168092 62 9.68234855 63 9.69486852 64 9.69486852 65 9.72856169 66 9.75609918 67 9.75609918 68 9.94634399 69 22.19849611 70 23.01493555 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49918790 2 0.05580372 3 0.25124259 4 0.35017014 5 0.44630958 6 0.44630958 7 0.48701543 8 0.58966724 9 0.58966724 10 0.81862472 11 1.13319608 12 1.24088888 13 1.76717081 14 1.81757297 15 1.81757297 16 1.89331526 17 1.89331526 18 1.97660598 19 1.99302377 20 1.99302377 21 2.06222257 22 2.06222257 23 2.08891781 24 2.11741124 25 2.11741124 26 2.27096304 27 2.27096304 28 2.77360349 29 3.08028329 30 3.15495181 31 4.32926856 32 4.42481465 33 4.42481465 34 4.50739619 35 4.50739619 36 4.77768035 37 6.04215795 38 6.04638675 39 6.04638675 40 6.05370622 41 6.05370622 42 6.05406481 43 6.05406481 44 6.08509198 45 6.08509198 46 6.08527452 47 6.08527452 48 6.10394401 49 6.10394401 50 6.19263069 51 8.06458804 52 8.06458804 53 8.06655374 54 8.11661773 55 8.11661773 56 8.16545495 57 8.16545495 58 8.26173837 59 8.26173837 60 8.67617369 61 9.62168092 62 9.68234855 63 9.69486852 64 9.69486852 65 9.72856169 66 9.75609918 67 9.75609918 68 9.94634399 69 22.19849611 70 23.01493555 Total CPU time for UHF = 2.098 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.849 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 | 0.561214 | 15.271418 | | 2 | 0.573253 | 15.599006 | | 3 | 0.784310 | 21.342157 | | 4 | 0.798005 | 21.714811 | | 5 | 0.852627 | 23.201176 | | 6 | 0.860775 | 23.422877 | | 7 | 0.971640 | 26.439667 | | 8 | 0.971640 | 26.439667 | | 9 | 1.002998 | 27.292968 | | 10 | 1.002998 | 27.292968 | | 11 | 1.014870 | 27.616013 | | 12 | 1.044057 | 28.410231 | | 13 | 1.108888 | 30.174371 | | 14 | 1.108888 | 30.174371 | | 15 | 1.117149 | 30.399161 | | 16 | 1.117149 | 30.399161 | | 17 | 1.340882 | 36.487250 | | 18 | 1.348177 | 36.685763 | | 19 | 1.688280 | 45.940430 | | 20 | 1.702498 | 46.327323 | ------------------------------------------------------------- *** 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| -13.583595 -13.583595| 0.117563 0.117563| 0.956659 0.956659| -13.471127 -13.471127| | 2| 1.518497 1.518497| -0.875472 -0.875472| 0.976910 0.976910| 0.663239 0.663239| | 3| 6.836659 6.836659| -0.179596 -0.179596| 0.992706 0.992706| 6.658374 6.658374| | 4| 9.528615 9.528615| -0.978736 -0.978736| 0.967116 0.967116| 8.582064 8.582064| | 5| 12.144702 12.144702| -0.438816 -0.438816| 0.984681 0.984681| 11.712609 11.712609| | 6| 12.144702 12.144702| -0.438816 -0.438816| 0.984681 0.984681| 11.712609 11.712609| | 7| 13.252365 13.252365| -0.757815 -0.757815| 0.954277 0.954277| 12.529200 12.529200| | 8| 16.045663 16.045663| -0.645834 -0.645834| 0.972603 0.972603| 15.417522 15.417522| | 9| 16.045663 16.045663| -0.645834 -0.645834| 0.972603 0.972603| 15.417522 15.417522| | 10| 22.275913 22.275913| -0.883098 -0.883098| 0.815433 0.815433| 21.555806 21.555806| | 11| 30.835836 30.835836| -1.219914 -1.219914| 0.324623 0.324623| 30.439824 30.439824| | 12| 33.766306 33.766306| -0.865720 -0.865720| 0.532320 0.532320| 33.305466 33.305466| | 13| 48.087167 48.087167| -0.505752 -0.505752| 0.687706 0.687706| 47.739358 47.739358| | 14| 49.458680 49.458680| -0.917256 -0.917256| 0.626522 0.626522| 48.883999 48.883999| | 15| 49.458680 49.458680| -0.917256 -0.917256| 0.626522 0.626522| 48.883999 48.883999| | 16| 51.519732 51.519732| -1.054518 -1.054518| 0.819068 0.819068| 50.656010 50.656010| | 17| 51.519732 51.519732| -1.054518 -1.054518| 0.819068 0.819068| 50.656010 50.656010| | 18| 53.786188 53.786188| -1.208691 -1.208691| 0.736364 0.736364| 52.896152 52.896152| | 19| 54.232939 54.232939| -0.122038 -0.122038| 0.718818 0.718818| 54.145216 54.145216| | 20| 54.232939 54.232939| -0.122038 -0.122038| 0.718818 0.718818| 54.145216 54.145216| | 21| 56.115934 56.115934| -0.650704 -0.650704| 0.945113 0.945113| 55.500946 55.500946| | 22| 56.115934 56.115934| -0.650704 -0.650704| 0.945113 0.945113| 55.500946 55.500946| | 23| 56.842349 56.842349| -1.025199 -1.025199| 0.674055 0.674055| 56.151309 56.151309| | 24| 57.617695 57.617695| -0.763806 -0.763806| 0.940317 0.940317| 56.899475 56.899475| | 25| 57.617695 57.617695| -0.763806 -0.763806| 0.940317 0.940317| 56.899475 56.899475| | 26| 61.796052 61.796052| -1.104139 -1.104139| 0.641129 0.641129| 61.088156 61.088156| | 27| 61.796052 61.796052| -1.104139 -1.104139| 0.641129 0.641129| 61.088156 61.088156| | 28| 75.473595 75.473595| -2.237621 -2.237621| 0.195423 0.195423| 75.036312 75.036312| | 29| 83.818778 83.818778| 0.030028 0.030028| 0.577918 0.577918| 83.836132 83.836132| | 30| 85.850612 85.850612| 0.266797 0.266797| 0.543581 0.543581| 85.995637 85.995637| | 31| 117.805398 117.805398| -0.733220 -0.733220| 0.764814 0.764814| 117.244621 117.244621| | 32| 120.405340 120.405340| -0.743940 -0.743940| 0.760600 0.760600| 119.839499 119.839499| | 33| 120.405340 120.405340| -0.743940 -0.743940| 0.760600 0.760600| 119.839499 119.839499| | 34| 122.652498 122.652498| -0.960338 -0.960338| 0.623091 0.623091| 122.054120 122.054120| | 35| 122.652498 122.652498| -0.960338 -0.960338| 0.623091 0.623091| 122.054120 122.054120| | 36| 130.007304 130.007304| -1.655773 -1.655773| 0.707793 0.707793| 128.835359 128.835359| | 37| 164.415492 164.415492| -0.791180 -0.791180| 0.872725 0.872725| 163.725010 163.725010| | 38| 164.530564 164.530564| -0.864563 -0.864563| 0.948368 0.948368| 163.710640 163.710640| | 39| 164.530564 164.530564| -0.864563 -0.864563| 0.948368 0.948368| 163.710640 163.710640| | 40| 164.729737 164.729737| -0.935655 -0.935655| 0.950129 0.950129| 163.840743 163.840743| | 41| 164.729737 164.729737| -0.935655 -0.935655| 0.950129 0.950129| 163.840743 163.840743| | 42| 164.739494 164.739494| -0.938179 -0.938179| 0.950787 0.950787| 163.847486 163.847486| | 43| 164.739494 164.739494| -0.938179 -0.938179| 0.950787 0.950787| 163.847486 163.847486| | 44| 165.583787 165.583787| -0.975514 -0.975514| 0.948771 0.948771| 164.658247 164.658247| | 45| 165.583787 165.583787| -0.975514 -0.975514| 0.948771 0.948771| 164.658247 164.658247| | 46| 165.588754 165.588754| -0.974815 -0.974815| 0.947963 0.947963| 164.664665 164.664665| | 47| 165.588754 165.588754| -0.974815 -0.974815| 0.947963 0.947963| 164.664665 164.664665| | 48| 166.096777 166.096777| -0.968577 -0.968577| 0.927437 0.927437| 165.198482 165.198482| | 49| 166.096777 166.096777| -0.968577 -0.968577| 0.927437 0.927437| 165.198482 165.198482| | 50| 168.510064 168.510064| -1.038898 -1.038898| 0.920196 0.920196| 167.554075 167.554075| | 51| 219.448618 219.448618| -2.064723 -2.064723| 0.880995 0.880995| 217.629607 217.629607| | 52| 219.448618 219.448618| -2.064723 -2.064723| 0.880995 0.880995| 217.629607 217.629607| | 53| 219.502108 219.502108| -1.739211 -1.739211| 0.695450 0.695450| 218.292573 218.292573| | 54| 220.864418 220.864418| -2.366712 -2.366712| 0.864244 0.864244| 218.819002 218.819002| | 55| 220.864418 220.864418| -2.366712 -2.366712| 0.864244 0.864244| 218.819002 218.819002| | 56| 222.193347 222.193347| -2.491465 -2.491465| 0.854006 0.854006| 220.065622 220.065622| | 57| 222.193347 222.193347| -2.491465 -2.491465| 0.854006 0.854006| 220.065622 220.065622| | 58| 224.813352 224.813352| -2.976141 -2.976141| 0.770132 0.770132| 222.521331 222.521331| | 59| 224.813352 224.813352| -2.976141 -2.976141| 0.770132 0.770132| 222.521331 222.521331| | 60| 236.090712 236.090712| 0.681491 0.681491| 0.157991 0.157991| 236.198381 236.198381| | 61| 261.819274 261.819274| -2.563684 -2.563684| 0.543074 0.543074| 260.427005 260.427005| | 62| 263.470124 263.470124| -2.530455 -2.530455| 0.746516 0.746516| 261.581098 261.581098| | 63| 263.810810 263.810810| -1.861326 -1.861326| 0.887173 0.887173| 262.159491 262.159491| | 64| 263.810810 263.810810| -1.861326 -1.861326| 0.887173 0.887173| 262.159491 262.159491| | 65| 264.727648 264.727648| -2.829304 -2.829304| 0.842713 0.842713| 262.343355 262.343355| | 66| 265.476981 265.476981| -1.999501 -1.999501| 0.855372 0.855372| 263.766663 263.766663| | 67| 265.476981 265.476981| -1.999501 -1.999501| 0.855372 0.855372| 263.766663 263.766663| | 68| 270.653806 270.653806| -2.322290 -2.322290| 0.830571 0.830571| 268.724978 268.724978| | 69| 604.051847 604.051847| -0.853937 -0.853937| 0.973052 0.973052| 603.220921 603.220921| | 70| 626.268296 626.268296| 0.640136 0.640136| 0.161983 0.161983| 626.371987 626.371987| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.471127 eV UG0W0 LUMO energy: 0.663239 eV UG0W0 HOMO-LUMO gap : 14.134366 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.032309 au RPA@UG0W0 correlation energy: -0.029828 au GM@UG0W0 total energy : -1.059113 au GM@UG0W0 correlation energy: -0.056633 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.285772 | 7.776245 | | 2 | 0.301625 | 8.207627 | | 3 | 0.470925 | 12.814509 | | 4 | 0.487081 | 13.254160 | | 5 | 0.577722 | 15.720622 | | 6 | 0.577722 | 15.720622 | | 7 | 0.601993 | 16.381064 | | 8 | 0.602098 | 16.383923 | | 9 | 0.610965 | 16.625218 | | 10 | 0.610965 | 16.625218 | | 11 | 0.636893 | 17.330749 | | 12 | 0.664782 | 18.089647 | | 13 | 0.809112 | 22.017063 | | 14 | 0.809112 | 22.017063 | | 15 | 0.817189 | 22.236846 | | 16 | 0.817189 | 22.236846 | | 17 | 1.004114 | 27.323326 | | 18 | 1.014476 | 27.605304 | | 19 | 1.260744 | 34.306580 | | 20 | 1.266086 | 34.451965 | ------------------------------------------------------------- --------------------------------------------------------------- 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 0.997685 0.995375 0.200153 3 0.000000 -0.000000 -0.493353 0.243397 0.076414 4 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 -0.000000 0.000000 0.000000 0.000000 6 -0.000000 -0.000000 -0.000000 0.000000 0.000000 7 0.000000 -0.000000 0.000000 0.000000 0.000000 8 -0.000000 0.000000 0.377834 0.142758 0.057303 9 1.195225 0.595827 -0.000000 1.783571 0.726467 10 -0.595827 1.195225 -0.000000 1.783571 0.726467 11 0.000000 -0.000000 -0.792931 0.628740 0.266960 12 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 -0.005676 0.139181 -0.000000 0.019404 0.010467 14 -0.139181 -0.005676 0.000000 0.019404 0.010467 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 -0.239322 0.057275 0.038736 19 0.000000 0.000000 -0.040322 0.001626 0.001367 20 0.000000 -0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 7.776245 eV f = 0.0000 = 0.2319 ------------------------------------------------------------- 1A -> 2A = -0.697045 1B -> 2B = 0.697045 ------------------------------------------------------------- Excitation n. 2: 8.207627 eV f = 0.2002 = 0.1576 ------------------------------------------------------------- 1A -> 2A = 0.696541 1B -> 2B = 0.696541 ------------------------------------------------------------- Excitation n. 3: 12.814509 eV f = 0.0764 = 1.0906 ------------------------------------------------------------- 1A -> 3A = 0.694475 1B -> 3B = -0.694475 ------------------------------------------------------------- Excitation n. 4: 13.254160 eV f = 0.0000 = 0.9965 ------------------------------------------------------------- 1A -> 3A = 0.703061 1B -> 3B = 0.703061 ------------------------------------------------------------- Excitation n. 5: 15.720622 eV f = 0.0000 = 1.1510 ------------------------------------------------------------- 1A -> 5A = 0.641879 1A -> 6A = 0.247785 1A -> 8A = 0.157163 1B -> 5B = 0.638888 1B -> 6B = 0.255397 1B -> 8B = 0.161253 ------------------------------------------------------------- Excitation n. 6: 15.720622 eV f = 0.0000 = 1.1510 ------------------------------------------------------------- 1A -> 5A = 0.247785 1A -> 6A = -0.641879 1A -> 9A = -0.157163 1B -> 5B = 0.255397 1B -> 6B = -0.638888 1B -> 9B = -0.161253 ------------------------------------------------------------- Excitation n. 7: 16.381064 eV f = 0.0000 = 0.9354 ------------------------------------------------------------- 1A -> 2A = -0.103223 1A -> 4A = 0.693886 1B -> 2B = 0.103223 1B -> 4B = 0.693886 ------------------------------------------------------------- Excitation n. 8: 16.383923 eV f = 0.0573 = 0.9106 ------------------------------------------------------------- 1A -> 4A = 0.649150 1A -> 7A = 0.241888 1B -> 4B = -0.649150 1B -> 7B = 0.241888 ------------------------------------------------------------- Excitation n. 9: 16.625218 eV f = 0.7265 = 0.8721 ------------------------------------------------------------- 1A -> 5A = -0.405430 1A -> 6A = 0.543559 1A -> 9A = 0.175071 1B -> 5B = 0.411862 1B -> 6B = -0.538702 1B -> 9B = -0.191120 ------------------------------------------------------------- Excitation n. 10: 16.625218 eV f = 0.7265 = 0.8721 ------------------------------------------------------------- 1A -> 5A = -0.543559 1A -> 6A = -0.405430 1A -> 8A = -0.175071 1B -> 5B = 0.538702 1B -> 6B = 0.411862 1B -> 8B = 0.191120 ------------------------------------------------------------- Excitation n. 11: 17.330749 eV f = 0.2670 = 1.0767 ------------------------------------------------------------- 1A -> 4A = 0.258604 1A -> 7A = -0.643791 1A -> 10A = -0.109828 1B -> 4B = -0.258604 1B -> 7B = -0.643791 1B -> 10B = 0.109828 ------------------------------------------------------------- Excitation n. 12: 18.089647 eV f = 0.0000 = 0.7476 ------------------------------------------------------------- 1A -> 7A = 0.691008 1A -> 10A = 0.114657 1B -> 7B = -0.691008 1B -> 10B = 0.114657 ------------------------------------------------------------- Excitation n. 13: 22.017063 eV f = 0.0105 = 1.1271 ------------------------------------------------------------- 1A -> 5A = 0.195066 1A -> 8A = -0.675833 1B -> 5B = -0.194536 1B -> 8B = 0.671829 ------------------------------------------------------------- Excitation n. 14: 22.017063 eV f = 0.0105 = 1.1271 ------------------------------------------------------------- 1A -> 6A = 0.195066 1A -> 9A = -0.675833 1B -> 6B = -0.194536 1B -> 9B = 0.671829 ------------------------------------------------------------- Excitation n. 15: 22.236846 eV f = 0.0000 = 0.8496 ------------------------------------------------------------- 1A -> 5A = 0.155487 1A -> 8A = -0.682025 1B -> 5B = 0.154955 1B -> 8B = -0.686006 ------------------------------------------------------------- Excitation n. 16: 22.236846 eV f = 0.0000 = 0.8496 ------------------------------------------------------------- 1A -> 6A = -0.155487 1A -> 9A = 0.682025 1B -> 6B = -0.154955 1B -> 9B = 0.686006 ------------------------------------------------------------- Excitation n. 17: 27.323326 eV f = 0.0000 = 1.2154 ------------------------------------------------------------- 1A -> 7A = -0.110653 1A -> 10A = 0.693238 1B -> 7B = 0.110653 1B -> 10B = 0.693238 ------------------------------------------------------------- Excitation n. 18: 27.605304 eV f = 0.0387 = 0.7836 ------------------------------------------------------------- 1A -> 7A = 0.108422 1A -> 10A = -0.694303 1B -> 7B = 0.108422 1B -> 10B = 0.694303 ------------------------------------------------------------- Excitation n. 19: 34.306580 eV f = 0.0014 = 1.0757 ------------------------------------------------------------- 1A -> 11A = 0.695504 1A -> 12A = -0.105061 1B -> 11B = 0.695504 1B -> 12B = -0.105061 ------------------------------------------------------------- Excitation n. 20: 34.451965 eV f = 0.0000 = 0.9555 ------------------------------------------------------------- 1A -> 11A = 0.687758 1A -> 12A = -0.149557 1B -> 11B = -0.687758 1B -> 12B = 0.149557 Thomas-Reiche-Kuhn sum rule = 2.114801 ------------------------------------------------------------------------------- Tr@BSE@UG0W0 correlation energy (spin-conserved) = -0.0000000000 Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000 Tr@BSE@UG0W0 correlation energy = -0.0000000000 Tr@BSE@UG0W0 total energy = -1.0024806268 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.514 seconds Total CPU time for QuAcK = 19.655 seconds