210 significant shell pairs computed in 0.000135 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.620588 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 3.4959933321 ------------------ Nuclear repulsion energy = 0.2860417355 ------------------ 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 = 1.211 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9215282147 | -0.4974340875 | 1.000000 | | 2 | -0.9534157872 | -0.4587842586 | 0.029148 | | 3 | -0.9621682453 | -0.4620669010 | 0.032557 | | 4 | -0.9730732547 | -0.4819814783 | 0.037017 | | 5 | -0.9855040511 | -0.5105699900 | 0.036128 | | 6 | -0.9958637900 | -0.5402140585 | 0.029694 | | 7 | -1.0021716322 | -0.5645440504 | 0.021069 | | 8 | -1.0051611230 | -0.5815172058 | 0.013500 | | 9 | -1.0063559006 | -0.5922491788 | 0.008132 | | 10 | -1.0067858664 | -0.5986729724 | 0.004732 | | 11 | -1.0069314143 | -0.6024046409 | 0.002702 | | 12 | -1.0069789962 | -0.6045368706 | 0.001528 | | 13 | -1.0069942487 | -0.6057439273 | 0.000859 | | 14 | -1.0069990842 | -0.6064236335 | 0.000482 | | 15 | -1.0070006078 | -0.6068052218 | 0.000270 | | 16 | -1.0070010861 | -0.6070190719 | 0.000151 | | 17 | -1.0070012360 | -0.6071387977 | 0.000084 | | 18 | -1.0070012830 | -0.6072057885 | 0.000047 | | 19 | -1.0070012976 | -0.6072432599 | 0.000026 | | 20 | -1.0070013022 | -0.6072642156 | 0.000015 | | 21 | -1.0070013037 | -0.6072759337 | 0.000008 | | 22 | -1.0070013041 | -0.6072824859 | 0.000005 | | 23 | -1.0070013043 | -0.6072861494 | 0.000003 | | 24 | -1.0070013043 | -0.6072881978 | 0.000001 | | 25 | -1.0070013043 | -0.6072893430 | 0.000001 | | 26 | -1.0070013043 | -0.6072899834 | 0.000000 | | 27 | -1.0070013043 | -0.6072903414 | 0.000000 | | 28 | -1.0070013043 | -0.6072905416 | 0.000000 | | 29 | -1.0070013043 | -0.6072906535 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.5903305805 au One-electron a energy: -0.7951652902 au One-electron b energy: -0.7951652902 au Kinetic energy: 0.9627001948 au Kinetic a energy: 0.4813500974 au Kinetic b energy: 0.4813500974 au Potential energy: -2.5530307752 au Potential a energy: -1.2765153876 au Potential b energy: -1.2765153876 au ------------------------------------------------- Two-electron energy: 0.2972875407 au Two-electron aa energy: 0.0000000000 au Two-electron ab energy: 0.2972875407 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.9045781941 au Hartree aa energy: 0.3036453267 au Hartree ab energy: 0.2972875407 au Hartree bb energy: 0.3036453267 au Exchange energy: -0.6072906535 au Exchange a energy: -0.3036453267 au Exchange b energy: -0.3036453267 au ------------------------------------------------- Electronic energy: -1.2930430398 au Nuclear repulsion: 0.2860417355 au UHF energy: -1.0070013043 au ------------------------------------------------- UHF HOMO a energy: -13.547943 eV UHF LUMO a energy: 1.653443 eV UHF HOMOa-LUMOa gap: 15.201385 eV ------------------------------------------------- UHF HOMO b energy: -13.547943 eV UHF LUMO b energy: 1.653443 eV UHF HOMOb-LUMOb gap : 15.201385 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.097120 (exact) : 0.000000 : 0.849478 ------------------------------------------------- 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 -0.98925633 -0.23426122 -0.09914974 0.11730129 0.00000000 2 0.00723485 -0.01057461 -0.25189830 -0.06836699 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-0.16680040 3.56059510 -3.53352125 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -0.00146778 0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 -0.09470007 -0.16680040 3.56059510 -3.53352125 53 0.00273836 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 -0.23075391 -0.54737466 3.57438773 -3.47932326 55 0.00000000 0.05473290 0.22243965 3.32019371 -3.35268711 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.00137134 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 0.05473290 0.22243965 3.32019371 -3.35268711 59 0.00255844 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 0.14639620 0.72239847 3.24938370 -3.49284520 61 1.10688537 0.00000000 0.00000000 0.00000000 0.00000000 62 -0.92352115 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 1.94934566 1.19577675 -0.01883371 -0.28739483 64 0.49501419 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.47997258 0.00000000 0.00000000 0.00000000 0.00000000 67 -2.06505606 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 1.94934566 1.19577675 -0.01883371 -0.28739483 69 -0.89545884 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 4.34761350 2.15635130 0.09406849 -0.42589053 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49787772 2 0.06076290 3 0.24734898 4 0.34754831 5 0.43748692 6 0.43748692 7 0.53340274 8 0.61601147 9 0.61601147 10 0.87373515 11 1.15163585 12 1.24419940 13 1.62154928 14 1.82608122 15 1.82608122 16 1.89312308 17 1.89312308 18 1.91606771 19 1.91606771 20 2.03589538 21 2.03589538 22 2.09243971 23 2.14407092 24 2.14407092 25 2.26592973 26 2.44365098 27 2.44365098 28 3.03898725 29 3.07930179 30 3.20091050 31 4.39702449 32 4.39702449 33 4.48357991 34 4.53200065 35 4.53200065 36 4.73611397 37 5.94015202 38 5.94015202 39 6.00511299 40 6.03303664 41 6.03303664 42 6.05370735 43 6.05370735 44 6.08387876 45 6.08387876 46 6.10490088 47 6.10490088 48 6.25830406 49 6.25830406 50 6.70305759 51 8.04893705 52 8.04893705 53 8.10249378 54 8.10249378 55 8.18011165 56 8.18011165 57 8.28314837 58 8.40645554 59 8.40645554 60 9.06445151 61 9.63252128 62 9.69632360 63 9.69632360 64 9.70410543 65 9.75992634 66 9.75992634 67 9.92744876 68 9.97750967 69 22.58887939 70 23.12351722 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49787772 2 0.06076290 3 0.24734898 4 0.34754831 5 0.43748692 6 0.43748692 7 0.53340274 8 0.61601147 9 0.61601147 10 0.87373515 11 1.15163585 12 1.24419940 13 1.62154928 14 1.82608122 15 1.82608122 16 1.89312308 17 1.89312308 18 1.91606771 19 1.91606771 20 2.03589538 21 2.03589538 22 2.09243971 23 2.14407092 24 2.14407092 25 2.26592973 26 2.44365098 27 2.44365098 28 3.03898725 29 3.07930179 30 3.20091050 31 4.39702449 32 4.39702449 33 4.48357991 34 4.53200065 35 4.53200065 36 4.73611397 37 5.94015202 38 5.94015202 39 6.00511299 40 6.03303664 41 6.03303664 42 6.05370735 43 6.05370735 44 6.08387876 45 6.08387876 46 6.10490088 47 6.10490088 48 6.25830406 49 6.25830406 50 6.70305759 51 8.04893705 52 8.04893705 53 8.10249378 54 8.10249378 55 8.18011165 56 8.18011165 57 8.28314837 58 8.40645554 59 8.40645554 60 9.06445151 61 9.63252128 62 9.69632360 63 9.69632360 64 9.70410543 65 9.75992634 66 9.75992634 67 9.92744876 68 9.97750967 69 22.58887939 70 23.12351722 Total CPU time for UHF = 2.626 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.667 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 | 0.565763 | 15.395197 | | 2 | 0.590459 | 16.067202 | | 3 | 0.770652 | 20.970521 | | 4 | 0.795385 | 21.643531 | | 5 | 0.850443 | 23.141743 | | 6 | 0.873669 | 23.773756 | | 7 | 0.955133 | 25.990492 | | 8 | 0.955133 | 25.990492 | | 9 | 1.001608 | 27.255148 | | 10 | 1.001608 | 27.255148 | | 11 | 1.056585 | 28.751138 | | 12 | 1.091582 | 29.703458 | | 13 | 1.131501 | 30.789723 | | 14 | 1.131501 | 30.789723 | | 15 | 1.146143 | 31.188140 | | 16 | 1.146143 | 31.188140 | | 17 | 1.390388 | 37.834378 | | 18 | 1.403629 | 38.194685 | | 19 | 1.699440 | 46.244105 | | 20 | 1.724670 | 46.930669 | ------------------------------------------------------------- *** 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| -13.547943 -13.547943| 0.148116 0.148116| 0.951996 0.951996| -13.406937 -13.406937| | 2| 1.653443 1.653443| -0.909119 -0.909119| 0.974403 0.974403| 0.767594 0.767594| | 3| 6.730709 6.730709| -0.212429 -0.212429| 0.991426 0.991426| 6.520101 6.520101| | 4| 9.457271 9.457271| -1.026641 -1.026641| 0.964772 0.964772| 8.466797 8.466797| | 5| 11.904625 11.904625| -0.517914 -0.517914| 0.982126 0.982126| 11.395969 11.395969| | 6| 11.904625 11.904625| -0.517914 -0.517914| 0.982126 0.982126| 11.395969 11.395969| | 7| 14.514628 14.514628| -0.930841 -0.930841| 0.915680 0.915680| 13.662276 13.662276| | 8| 16.762526 16.762526| -0.718092 -0.718092| 0.966969 0.966969| 16.068153 16.068153| | 9| 16.762526 16.762526| -0.718092 -0.718092| 0.966969 0.966969| 16.068153 16.068153| | 10| 23.775544 23.775544| -0.749108 -0.749108| 0.681445 0.681445| 23.265069 23.265069| | 11| 31.337608 31.337608| -0.688163 -0.688163| 0.601177 0.601177| 30.923900 30.923900| | 12| 33.856390 33.856390| -0.318257 -0.318257| 0.396258 0.396258| 33.730278 33.730278| | 13| 44.124604 44.124604| -2.628656 -2.628656| 0.094765 0.094765| 43.875498 43.875498| | 14| 49.690201 49.690201| -1.414125 -1.414125| 0.385420 0.385420| 49.145169 49.145169| | 15| 49.690201 49.690201| -1.414125 -1.414125| 0.385420 0.385420| 49.145169 49.145169| | 16| 51.514503 51.514503| -0.307456 -0.307456| 0.754930 0.754930| 51.282395 51.282395| | 17| 51.514503 51.514503| -0.307456 -0.307456| 0.754930 0.754930| 51.282395 51.282395| | 18| 52.138858 52.138858| -1.117536 -1.117536| 0.830133 0.830133| 51.211155 51.211155| | 19| 52.138858 52.138858| -1.117536 -1.117536| 0.830133 0.830133| 51.211155 51.211155| | 20| 55.399535 55.399535| -0.665311 -0.665311| 0.934275 0.934275| 54.777952 54.777952| | 21| 55.399535 55.399535| -0.665311 -0.665311| 0.934275 0.934275| 54.777952 54.777952| | 22| 56.938185 56.938185| -1.820235 -1.820235| 0.589763 0.589763| 55.864677 55.864677| | 23| 58.343142 58.343142| -0.899918 -0.899918| 0.931154 0.931154| 57.505179 57.505179| | 24| 58.343142 58.343142| -0.899918 -0.899918| 0.931154 0.931154| 57.505179 57.505179| | 25| 61.659089 61.659089| -0.064754 -0.064754| 0.190564 0.190564| 61.646749 61.646749| | 26| 66.495130 66.495130| -3.442368 -3.442368| 0.302095 0.302095| 65.455207 65.455207| | 27| 66.495130 66.495130| -3.442368 -3.442368| 0.302095 0.302095| 65.455207 65.455207| | 28| 82.695055 82.695055| 0.838196 0.838196| 0.196717 0.196717| 82.859943 82.859943| | 29| 83.792070 83.792070| 1.846208 1.846208| 0.178391 0.178391| 84.121416 84.121416| | 30| 87.101211 87.101211| 2.108460 2.108460| 0.134654 0.134654| 87.385124 87.385124| | 31| 119.649131 119.649131| -0.683708 -0.683708| 0.804134 0.804134| 119.099338 119.099338| | 32| 119.649131 119.649131| -0.683708 -0.683708| 0.804134 0.804134| 119.099338 119.099338| | 33| 122.004424 122.004424| -0.242004 -0.242004| 0.592681 0.592681| 121.860993 121.860993| | 34| 123.322019 123.322019| -1.007270 -1.007270| 0.713934 0.713934| 122.602895 122.602895| | 35| 123.322019 123.322019| -1.007270 -1.007270| 0.713934 0.713934| 122.602895 122.602895| | 36| 128.876226 128.876226| -1.130773 -1.130773| 0.628098 0.628098| 128.165990 128.165990| | 37| 161.639770 161.639770| -0.655370 -0.655370| 0.870757 0.870757| 161.069102 161.069102| | 38| 161.639770 161.639770| -0.655370 -0.655370| 0.870757 0.870757| 161.069102 161.069102| | 39| 163.407448 163.407448| -0.224818 -0.224818| 0.854393 0.854393| 163.215365 163.215365| | 40| 164.167289 164.167289| -0.991705 -0.991705| 0.942063 0.942063| 163.233040 163.233040| | 41| 164.167289 164.167289| -0.991705 -0.991705| 0.942063 0.942063| 163.233040 163.233040| | 42| 164.729768 164.729768| -1.087576 -1.087576| 0.944037 0.944037| 163.703055 163.703055| | 43| 164.729768 164.729768| -1.087576 -1.087576| 0.944037 0.944037| 163.703055 163.703055| | 44| 165.550773 165.550773| -1.124289 -1.124289| 0.942048 0.942048| 164.491639 164.491639| | 45| 165.550773 165.550773| -1.124289 -1.124289| 0.942048 0.942048| 164.491639 164.491639| | 46| 166.122814 166.122814| -1.141507 -1.141507| 0.934362 0.934362| 165.056234 165.056234| | 47| 166.122814 166.122814| -1.141507 -1.141507| 0.934362 0.934362| 165.056234 165.056234| | 48| 170.297128 170.297128| -1.506555 -1.506555| 0.873783 0.873783| 168.980726 168.980726| | 49| 170.297128 170.297128| -1.506555 -1.506555| 0.873783 0.873783| 168.980726 168.980726| | 50| 182.399488 182.399488| -1.536665 -1.536665| 0.536995 0.536995| 181.574306 181.574306| | 51| 219.022733 219.022733| -2.010797 -2.010797| 0.581730 0.581730| 217.852993 217.852993| | 52| 219.022733 219.022733| -2.010797 -2.010797| 0.581730 0.581730| 217.852993 217.852993| | 53| 220.480086 220.480086| -2.538511 -2.538511| 0.837749 0.837749| 218.353451 218.353451| | 54| 220.480086 220.480086| -2.538511 -2.538511| 0.837749 0.837749| 218.353451 218.353451| | 55| 222.592176 222.592176| -2.598121 -2.598121| 0.570801 0.570801| 221.109166 221.109166| | 56| 222.592176 222.592176| -2.598121 -2.598121| 0.570801 0.570801| 221.109166 221.109166| | 57| 225.395948 225.395948| -2.634498 -2.634498| 0.337376 0.337376| 224.507131 224.507131| | 58| 228.751307 228.751307| -3.837222 -3.837222| 0.262512 0.262512| 227.743991 227.743991| | 59| 228.751307 228.751307| -3.837222 -3.837222| 0.262512 0.262512| 227.743991 227.743991| | 60| 246.656289 246.656289| 4.135238 4.135238| 0.039426 0.039426| 246.819324 246.819324| | 61| 262.114255 262.114255| -3.606447 -3.606447| 0.425515 0.425515| 260.579659 260.579659| | 62| 263.850404 263.850404| -2.019661 -2.019661| 0.847868 0.847868| 262.137998 262.137998| | 63| 263.850404 263.850404| -2.019661 -2.019661| 0.847868 0.847868| 262.137998 262.137998| | 64| 264.062159 264.062159| -2.742298 -2.742298| 0.774302 0.774302| 261.938792 261.938792| | 65| 265.581123 265.581123| -2.202474 -2.202474| 0.852619 0.852619| 263.703253 263.703253| | 66| 265.581123 265.581123| -2.202474 -2.202474| 0.852619 0.852619| 263.703253 263.703253| | 67| 270.139641 270.139641| -2.992387 -2.992387| 0.310479 0.310479| 269.210567 269.210567| | 68| 271.501867 271.501867| -4.819821 -4.819821| 0.097345 0.097345| 271.032681 271.032681| | 69| 614.674717 614.674717| -1.019669 -1.019669| 0.967592 0.967592| 613.688093 613.688093| | 70| 629.222953 629.222953| -3.777724 -3.777724| 0.402352 0.402352| 627.702978 627.702978| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.406937 eV UG0W0 LUMO energy: 0.767594 eV UG0W0 HOMO-LUMO gap : 14.174531 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.039031 au RPA@UG0W0 correlation energy: -0.032030 au GM@UG0W0 total energy : -1.067445 au GM@UG0W0 correlation energy: -0.060443 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.255472 | 6.951746 | | 2 | 0.291906 | 7.943162 | | 3 | 0.463132 | 12.602451 | | 4 | 0.487959 | 13.278035 | | 5 | 0.561711 | 15.284922 | | 6 | 0.561711 | 15.284922 | | 7 | 0.574507 | 15.633124 | | 8 | 0.585325 | 15.927516 | | 9 | 0.612930 | 16.678675 | | 10 | 0.612930 | 16.678675 | | 11 | 0.666322 | 18.131545 | | 12 | 0.704313 | 19.165325 | | 13 | 0.798616 | 21.731454 | | 14 | 0.798616 | 21.731454 | | 15 | 0.814518 | 22.164172 | | 16 | 0.814518 | 22.164172 | | 17 | 1.051219 | 28.605132 | | 18 | 1.066886 | 29.031443 | | 19 | 1.274286 | 34.675101 | | 20 | 1.284701 | 34.958485 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -1.210735 1.465880 0.285266 3 0.000000 -0.000000 -0.423071 0.178989 0.055264 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 0.209082 0.043715 0.017058 9 -1.156369 -0.664099 -0.000000 1.778216 0.726615 10 -0.664099 1.156369 0.000000 1.778216 0.726615 11 -0.000000 -0.000000 0.742159 0.550800 0.244673 12 0.000000 0.000000 -0.000000 0.000000 0.000000 13 0.005767 -0.194941 -0.000000 0.038035 0.020250 14 -0.194941 -0.005767 0.000000 0.038035 0.020250 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 0.202113 0.040850 0.029055 19 -0.000000 -0.000000 0.057583 0.003316 0.002817 20 -0.000000 0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 6.951746 eV f = 0.0000 = 0.3628 ------------------------------------------------------------- 1A -> 2A = 0.692765 1A -> 4A = -0.133474 1B -> 2B = -0.692765 1B -> 4B = 0.133474 ------------------------------------------------------------- Excitation n. 2: 7.943162 eV f = 0.2853 = 0.1207 ------------------------------------------------------------- 1A -> 2A = 0.694364 1B -> 2B = 0.694364 ------------------------------------------------------------- Excitation n. 3: 12.602451 eV f = 0.0553 = 1.2350 ------------------------------------------------------------- 1A -> 3A = 0.691450 1B -> 3B = -0.691450 ------------------------------------------------------------- Excitation n. 4: 13.278035 eV f = 0.0000 = 0.9769 ------------------------------------------------------------- 1A -> 3A = -0.697408 1B -> 3B = -0.697408 ------------------------------------------------------------- Excitation n. 5: 15.284922 eV f = 0.0000 = 1.3037 ------------------------------------------------------------- 1A -> 5A = 0.665380 1A -> 6A = 0.208738 1B -> 5B = 0.690521 1B -> 8B = 0.113516 ------------------------------------------------------------- Excitation n. 6: 15.284922 eV f = 0.0000 = 1.3037 ------------------------------------------------------------- 1A -> 5A = 0.208738 1A -> 6A = -0.665380 1B -> 6B = 0.690521 1B -> 9B = 0.113516 ------------------------------------------------------------- Excitation n. 7: 15.633124 eV f = 0.0000 = 0.9739 ------------------------------------------------------------- 1A -> 2A = -0.130219 1A -> 3A = 0.106268 1A -> 4A = -0.685140 1B -> 2B = 0.130219 1B -> 3B = 0.106268 1B -> 4B = 0.685140 ------------------------------------------------------------- Excitation n. 8: 15.927516 eV f = 0.0171 = 0.7177 ------------------------------------------------------------- 1A -> 4A = 0.690299 1B -> 4B = 0.690299 ------------------------------------------------------------- Excitation n. 9: 16.678675 eV f = 0.7266 = 0.7281 ------------------------------------------------------------- 1A -> 5A = 0.689310 1A -> 8A = -0.144339 1B -> 5B = -0.681618 1B -> 6B = -0.103127 1B -> 8B = -0.144730 ------------------------------------------------------------- Excitation n. 10: 16.678675 eV f = 0.7266 = 0.7281 ------------------------------------------------------------- 1A -> 6A = -0.689310 1A -> 9A = -0.144339 1B -> 5B = 0.103127 1B -> 6B = -0.681618 1B -> 9B = -0.144730 ------------------------------------------------------------- Excitation n. 11: 18.131545 eV f = 0.2447 = 1.2974 ------------------------------------------------------------- 1A -> 7A = -0.689755 1B -> 7B = -0.689755 ------------------------------------------------------------- Excitation n. 12: 19.165325 eV f = 0.0000 = 0.6309 ------------------------------------------------------------- 1A -> 7A = -0.699540 1B -> 7B = 0.699540 ------------------------------------------------------------- Excitation n. 13: 21.731454 eV f = 0.0203 = 1.2707 ------------------------------------------------------------- 1A -> 6A = -0.139312 1A -> 9A = 0.685822 1B -> 6B = -0.125670 1B -> 8B = -0.532184 1B -> 9B = 0.437406 ------------------------------------------------------------- Excitation n. 14: 21.731454 eV f = 0.0203 = 1.2707 ------------------------------------------------------------- 1A -> 5A = -0.139312 1A -> 8A = -0.685822 1B -> 5B = 0.125670 1B -> 8B = -0.437406 1B -> 9B = -0.532184 ------------------------------------------------------------- Excitation n. 15: 22.164172 eV f = 0.0000 = 0.6971 ------------------------------------------------------------- 1A -> 6A = 0.113851 1A -> 8A = -0.304123 1A -> 9A = -0.627650 1B -> 6B = -0.113578 1B -> 8B = -0.230945 1B -> 9B = 0.658103 ------------------------------------------------------------- Excitation n. 16: 22.164172 eV f = 0.0000 = 0.6971 ------------------------------------------------------------- 1A -> 5A = 0.113851 1A -> 8A = 0.627650 1A -> 9A = -0.304123 1B -> 5B = 0.113578 1B -> 8B = -0.658103 1B -> 9B = -0.230945 ------------------------------------------------------------- Excitation n. 17: 28.605132 eV f = 0.0000 = 1.3510 ------------------------------------------------------------- 1A -> 10A = -0.697328 1B -> 10B = 0.697328 ------------------------------------------------------------- Excitation n. 18: 29.031443 eV f = 0.0291 = 0.6502 ------------------------------------------------------------- 1A -> 10A = -0.698710 1B -> 10B = -0.698710 ------------------------------------------------------------- Excitation n. 19: 34.675101 eV f = 0.0028 = 1.1313 ------------------------------------------------------------- 1A -> 11A = 0.702284 1B -> 11B = 0.702284 ------------------------------------------------------------- Excitation n. 20: 34.958485 eV f = 0.0000 = 0.9646 ------------------------------------------------------------- 1A -> 11A = 0.692000 1A -> 12A = -0.132845 1B -> 11B = -0.692000 1B -> 12B = 0.132845 Thomas-Reiche-Kuhn sum rule = 2.127863 ------------------------------------------------------------------------------- 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 = -1.0070013043 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.520 seconds Total CPU time for QuAcK = 20.026 seconds