210 significant shell pairs computed in 0.000104 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.495603 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 2 Number of spin-down electron 0 Total number of electron 2 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 1.4172945941 ------------------ Nuclear repulsion energy = 0.7055696142 ------------------ 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 = 1.111 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.7450715922 | -0.7482927964 | 1.000000 | | 2 | -0.7765215855 | -0.6752104596 | 0.014162 | | 3 | -0.7801563947 | -0.6519910163 | 0.005674 | | 4 | -0.7808401447 | -0.6438499924 | 0.003387 | | 5 | -0.7810120790 | -0.6406593148 | 0.002013 | | 6 | -0.7810607381 | -0.6392892767 | 0.001195 | | 7 | -0.7810752855 | -0.6386633844 | 0.000709 | | 8 | -0.7810797939 | -0.6383665391 | 0.000420 | | 9 | -0.7810812315 | -0.6382227380 | 0.000249 | | 10 | -0.7810817007 | -0.6381522641 | 0.000148 | | 11 | -0.7810818568 | -0.6381175101 | 0.000088 | | 12 | -0.7810819094 | -0.6381003139 | 0.000052 | | 13 | -0.7810819274 | -0.6380917901 | 0.000031 | | 14 | -0.7810819336 | -0.6380875610 | 0.000018 | | 15 | -0.7810819357 | -0.6380854617 | 0.000011 | | 16 | -0.7810819365 | -0.6380844193 | 0.000006 | | 17 | -0.7810819367 | -0.6380839017 | 0.000004 | | 18 | -0.7810819368 | -0.6380836446 | 0.000002 | | 19 | -0.7810819368 | -0.6380835169 | 0.000001 | | 20 | -0.7810819369 | -0.6380834535 | 0.000001 | | 21 | -0.7810819369 | -0.6380834220 | 0.000000 | | 22 | -0.7810819369 | -0.6380834063 | 0.000000 | | 23 | -0.7810819369 | -0.6380833986 | 0.000000 | | 24 | -0.7810819369 | -0.6380833947 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.8566291135 au One-electron a energy: -1.8566291135 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.1871011493 au Kinetic a energy: 1.1871011493 au Kinetic b energy: 0.0000000000 au Potential energy: -3.0437302628 au Potential a energy: -3.0437302628 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.3699775624 au Two-electron aa energy: 0.3699775624 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 1.0080609571 au Hartree aa energy: 1.0080609571 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6380833947 au Exchange a energy: -0.6380833947 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.4866515511 au Nuclear repulsion: 0.7055696142 au UHF energy: -0.7810819369 au ------------------------------------------------- UHF HOMO a energy: -5.862920 eV UHF LUMO a energy: 4.102467 eV UHF HOMOa-LUMOa gap: 9.965387 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: -3.508724 eV UHF HOMOb-LUMOb gap : 0.000000 eV ------------------------------------------------- S (exact) : 3.000000 S : 3.000000 (exact) : 2.000000 : 2.000000 ------------------------------------------------- Dipole moment (Debye) X Y Z Tot. 0.000000 0.000000 0.000000 0.000000 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.94444133 0.56217465 0.03376820 0.11260211 0.00000002 2 0.00338299 0.13718855 -0.11778678 -1.30331543 -0.00000012 3 0.22716986 0.11198293 1.25584781 1.69547803 0.00000016 4 0.23423323 1.29997395 -1.05149054 -3.83850482 -0.00000034 5 -0.00000001 0.00000008 -0.00000000 0.00000057 -0.38402165 6 -0.00000001 0.00000017 -0.00000000 0.00000124 0.16506628 7 0.00048711 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5.78649766 0.78042391 -0.36232264 3.67748318 49 -0.00000008 -0.04035492 0.28107130 -3.71289692 3.79705816 50 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.97759537 0.00000000 0.00000000 0.00000000 0.00000000 52 -0.00000008 -0.04035492 0.28107130 -3.71289692 3.79705816 53 1.41748423 0.00000000 0.00000000 0.00000000 0.00000000 54 -0.00000018 -2.82399879 -2.61668242 -3.31097941 3.36563513 55 -0.00000006 -4.66812319 2.03714604 -3.11963462 3.43858968 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.87505803 -0.00000000 0.00000000 -0.00000000 0.00000000 58 -0.00000006 -4.66812319 2.03714604 -3.11963462 3.43858968 59 1.26880812 -0.00000000 0.00000000 -0.00000000 -0.00000000 60 -0.00000032 -20.83164918 4.97913773 -2.02266278 0.09546169 61 0.09805980 0.00000001 0.00000000 -0.00000000 0.00000000 62 0.06358653 0.00000001 0.00000000 -0.00000000 0.00000000 63 -0.00000004 -12.58530771 4.92791310 0.41721180 -0.63034367 64 0.04385368 0.00000000 0.00000000 -0.00000000 0.00000000 65 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.98154838 0.00000001 0.00000000 -0.00000000 0.00000000 67 0.14218380 0.00000002 0.00000000 -0.00000001 0.00000000 68 -0.00000004 -12.58530771 4.92791310 0.41721180 -0.63034367 69 -1.42321597 0.00000001 0.00000000 -0.00000000 0.00000000 70 0.00000021 -24.51464882 12.11693371 -0.51416242 -1.07950976 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.90121563 2 -0.21545835 3 0.15076288 4 0.33742248 5 0.36228793 6 0.36228793 7 0.65600921 8 0.68554513 9 0.68554513 10 0.93800787 11 1.02950570 12 1.20902437 13 1.55090704 14 1.55090704 15 1.80013428 16 1.80013428 17 1.93944859 18 2.08309021 19 2.08309021 20 2.40181039 21 2.40181039 22 2.43734215 23 2.43734215 24 2.53687788 25 2.76353963 26 3.13141423 27 3.17935537 28 3.17935537 29 3.33333497 30 4.08500256 31 4.08500256 32 4.35718354 33 4.76428329 34 4.76428329 35 4.94556866 36 5.52106662 37 5.52106662 38 6.01319849 39 6.01319849 40 6.57185652 41 6.57185652 42 7.20610107 43 7.20610107 44 7.40761528 45 7.49349034 46 7.49349034 47 7.50084958 48 7.50084958 49 7.58370832 50 7.80070092 51 7.80070092 52 8.13779167 53 8.13779167 54 8.53638503 55 8.93838572 56 8.93838572 57 9.29652297 58 9.38952157 59 9.61152520 60 9.61152520 61 9.67379308 62 9.67379308 63 9.84683058 64 12.23332708 65 12.46921568 66 12.46921568 67 12.75567078 68 15.92088844 69 25.38443401 70 25.73881277 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.12894324 2 0.16478543 3 0.22350722 4 0.43369916 5 0.43369916 6 0.50941066 7 0.74675879 8 0.74675879 9 0.75407515 10 1.01386555 11 1.06630034 12 1.32611096 13 1.63115020 14 1.63115020 15 1.84535769 16 1.84535769 17 2.03237340 18 2.14613265 19 2.14613265 20 2.45598628 21 2.45598628 22 2.47544221 23 2.47544221 24 2.59907800 25 2.83324455 26 3.20246794 27 3.21233078 28 3.21233078 29 3.38131355 30 4.13973427 31 4.13973427 32 4.42126548 33 4.81156491 34 4.81156491 35 5.00279236 36 5.55466636 37 5.55466636 38 6.05570221 39 6.05570221 40 6.60103910 41 6.60103910 42 7.24022550 43 7.24022550 44 7.45522554 45 7.53324964 46 7.53324964 47 7.55256310 48 7.55256310 49 7.61435571 50 7.84675113 51 7.84675113 52 8.16911685 53 8.16911685 54 8.59225672 55 8.97892944 56 8.97892944 57 9.35104772 58 9.44293526 59 9.65912104 60 9.65912104 61 9.71913227 62 9.71913227 63 9.90944756 64 12.28114925 65 12.50634603 66 12.50634603 67 12.77165884 68 15.95928598 69 25.40216935 70 25.75632925 Total CPU time for UHF = 1.989 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.705 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 | 0.390485 | 10.625630 | | 2 | 0.597737 | 16.265242 | | 3 | 0.597737 | 16.265242 | | 4 | 0.605244 | 16.469535 | | 5 | 0.937398 | 25.507902 | | 6 | 0.942857 | 25.656443 | | 7 | 0.942857 | 25.656443 | | 8 | 1.076347 | 29.288895 | | 9 | 1.161965 | 31.618667 | | 10 | 1.273771 | 34.661072 | | 11 | 1.282199 | 34.890423 | | 12 | 1.314613 | 35.772442 | | 13 | 1.314613 | 35.772442 | | 14 | 1.462975 | 39.809565 | | 15 | 1.583276 | 43.083138 | | 16 | 1.600040 | 43.539310 | | 17 | 1.600040 | 43.539310 | | 18 | 1.777921 | 48.379694 | | 19 | 1.777921 | 48.379694 | | 20 | 1.891268 | 51.464031 | ------------------------------------------------------------- *** 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| -24.523326 -3.508724| 1.168467 -2.092850| 0.891930 0.942322| -23.481136 -5.480863| | 2| -5.862920 4.484040| -0.192104 -0.628665| 0.966862 0.952959| -6.048658 3.884948| | 3| 4.102467 6.081941| -0.185154 -0.846567| 0.990380 0.953822| 3.919094 5.274467| | 4| 9.181733 11.801555| -0.367983 -0.987212| 0.976623 0.960020| 8.822353 10.853812| | 5| 9.858357 11.801555| -0.681114 -0.987212| 0.974069 0.960020| 9.194905 10.853812| | 6| 9.858357 13.861770| -0.681114 -1.717965| 0.974069 0.911875| 9.194905 12.295200| | 7| 17.850920 20.320342| -0.599786 -0.926940| 0.958782 0.867997| 17.275856 19.515761| | 8| 18.654633 20.320342| -0.812273 -0.926940| 0.832044 0.867997| 17.978786 19.515761| | 9| 18.654633 20.519430| -0.812273 -1.110539| 0.832044 0.908477| 17.978786 19.510530| | 10| 25.524494 27.588687| -0.804817 -0.891370| 0.930221 0.757525| 24.775836 26.913452| | 11| 28.014277 29.015510| -2.058604 -0.753342| 0.235627 0.717749| 27.529214 28.474799| | 12| 32.899229 36.085317| -0.972315 -1.409072| 0.871284 0.771843| 32.052067 34.997734| | 13| 42.202330 44.385858| -0.800566 -0.922960| 0.801293 0.762977| 41.560842 43.681660| | 14| 42.202330 44.385858| -0.800566 -0.922960| 0.801293 0.762977| 41.560842 43.681660| | 15| 48.984149 50.214740| -0.104615 0.016012| 0.739092 0.661503| 48.906829 50.225332| | 16| 48.984149 50.214740| -0.104615 0.016012| 0.739092 0.661503| 48.906829 50.225332| | 17| 52.775084 55.303697| -1.527162 -1.484534| 0.561693 0.504001| 51.917288 54.555490| | 18| 56.683772 58.399244| -1.602035 -1.657071| 0.768679 0.789835| 55.452321 57.090432| | 19| 56.683772 58.399244| -1.602035 -1.657071| 0.768679 0.789835| 55.452321 57.090432| | 20| 65.356590 66.830791| -1.326813 -1.332011| 0.872493 0.852184| 64.198955 65.695672| | 21| 65.356590 66.830791| -1.326813 -1.332011| 0.872493 0.852184| 64.198955 65.695672| | 22| 66.323458 67.360213| -1.054949 -1.079384| 0.912880 0.909440| 65.360417 66.378578| | 23| 66.323458 67.360213| -1.054949 -1.079384| 0.912880 0.909440| 65.360417 66.378578| | 24| 69.031963 70.724515| -1.416819 -1.851242| 0.734962 0.536190| 67.990654 69.731897| | 25| 75.199744 77.096511| -2.877166 -2.945885| 0.484306 0.490535| 73.806315 75.651452| | 26| 85.210121 87.143591| -1.255215 -6.761774| 0.160930 0.073750| 85.008119 86.644911| | 27| 86.514666 87.411973| -1.484854 -1.971780| 0.571874 0.432464| 85.665516 86.559248| | 28| 86.514666 87.411973| -1.484854 -1.971780| 0.571874 0.432464| 85.665516 86.559248| | 29| 90.704665 92.010228| -3.269618 -3.234133| 0.162777 0.254365| 90.172445 91.187579| | 30| 111.158582 112.647907| 2.563834 -4.580671| 0.057244 0.080345| 111.305345 112.279875| | 31| 111.158582 112.647907| 2.563834 -4.580671| 0.057244 0.080345| 111.305345 112.279875| | 32| 118.565003 120.308762| -1.048529 -0.130015| 0.185175 0.101599| 118.370842 120.295552| | 33| 129.642752 130.929350| -1.218696 -1.270712| 0.684391 0.787008| 128.808687 129.929290| | 34| 129.642752 130.929350| -1.218696 -1.270712| 0.684391 0.787008| 128.808687 129.929290| | 35| 134.575778 136.132914| -0.981331 -1.600784| 0.443690 0.540968| 134.140371 135.266942| | 36| 150.235875 151.150170| -0.297442 -0.214529| 0.705240 0.646996| 150.026107 151.011371| | 37| 150.235875 151.150170| -0.297442 -0.214529| 0.705240 0.646996| 150.026107 151.011371| | 38| 163.627465 164.784050| -1.734147 -1.485729| 0.585621 0.309501| 162.611912 164.324215| | 39| 163.627465 164.784050| -1.734147 -1.485729| 0.585621 0.309501| 162.611912 164.324215| | 40| 178.829325 179.623423| -1.364398 -1.410444| 0.732522 0.632781| 177.829873 178.730921| | 41| 178.829325 179.623423| -1.364398 -1.410444| 0.732522 0.632781| 177.829873 178.730921| | 42| 196.087998 197.016571| -2.335837 -2.188189| 0.704870 0.777062| 194.441537 195.316213| | 43| 196.087998 197.016571| -2.335837 -2.188189| 0.704870 0.777062| 194.441537 195.316213| | 44| 201.571479 202.867020| -0.814226 -0.650244| 0.333877 0.357794| 201.299627 202.634367| | 45| 203.908258 204.990164| -1.680308 -1.316725| 0.821278 0.372604| 202.528258 204.499546| | 46| 203.908258 204.990164| -1.680308 -1.316725| 0.821278 0.372604| 202.528258 204.499546| | 47| 204.108513 205.515710| -1.264355 -1.772908| 0.466785 0.820265| 203.518332 204.061455| | 48| 204.108513 205.515710| -1.264355 -1.772908| 0.466785 0.820265| 203.518332 204.061455| | 49| 206.363215 207.197173| -1.645591 -1.603287| 0.869399 0.873861| 204.932539 205.796123| | 50| 212.267884 213.520974| 0.476474 2.462283| 0.140735 0.049021| 212.334940 213.641677| | 51| 212.267884 213.520974| 0.476474 2.462283| 0.140735 0.049021| 212.334940 213.641677| | 52| 221.440590 222.292992| -18.576644 -15.542220| 0.012728 0.019378| 221.204150 221.991808| | 53| 221.440590 222.292992| -18.576644 -15.542220| 0.012728 0.019378| 221.204150 221.991808| | 54| 232.286868 233.807214| -2.012789 -2.116863| 0.813717 0.822202| 230.649027 232.066726| | 55| 243.225864 244.329115| -3.314193 -3.373534| 0.427261 0.455561| 241.809840 242.792264| | 56| 243.225864 244.329115| -3.314193 -3.373534| 0.427261 0.455561| 241.809840 242.792264| | 57| 252.971275 254.454969| -4.153194 -0.789654| 0.110175 0.096600| 252.513697 254.378688| | 58| 255.501896 256.955357| -2.739178 -2.663933| 0.702017 0.728431| 253.578946 255.014867| | 59| 261.542922 262.838071| -1.852251 -2.001009| 0.753085 0.795006| 260.148020 261.247258| | 60| 261.542922 262.838071| -1.852251 -2.001009| 0.753085 0.795006| 260.148020 261.247258| | 61| 263.237318 264.471060| -1.978434 -1.564261| 0.784819 0.341447| 261.684605 263.936948| | 62| 263.237318 264.471060| -1.978434 -1.564261| 0.784819 0.341447| 261.684605 263.936948| | 63| 267.945908 269.649803| 0.928480 -0.157882| 0.180737 0.269640| 268.113719 269.607232| | 64| 332.885786 334.187093| 0.409395 0.896126| 0.441380 0.313745| 333.066484 334.468248| | 65| 339.304641 340.315009| -2.323406 -2.163976| 0.480151 0.416015| 338.189056 339.414762| | 66| 339.304641 340.315009| -2.323406 -2.163976| 0.480151 0.416015| 338.189056 339.414762| | 67| 347.099482 347.534539| -0.908676 -0.823499| 0.578490 0.852351| 346.573822 346.832628| | 68| 433.229441 434.274291| -1.217386 -1.048291| 0.532443 0.309590| 432.581252 433.949751| | 69| 690.745633 691.228236| -2.068253 -1.901706| 0.611597 0.864967| 689.480695 689.583324| | 70| 700.388770 700.865418| -1.903032 -1.899652| 0.894091 0.902296| 698.687286 699.151369| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -5.480863 eV UG0W0 HOMO-LUMO gap : -5.480863 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -0.812131 au RPA@UG0W0 correlation energy: -0.031049 au GM@UG0W0 total energy : -0.839552 au GM@UG0W0 correlation energy: -0.058471 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.369748 | -10.061347 | | 2 | 0.020206 | 0.549838 | | 3 | 0.120216 | 3.271241 | | 4 | 0.149655 | 4.072312 | | 5 | 0.291485 | 7.931704 | | 6 | 0.291485 | 7.931704 | | 7 | 0.361261 | 9.830423 | | 8 | 0.583416 | 15.875550 | | 9 | 0.610253 | 16.605828 | | 10 | 0.610253 | 16.605828 | | 11 | 0.695745 | 18.932185 | | 12 | 0.749838 | 20.404122 | | 13 | 0.858712 | 23.366733 | | 14 | 0.858712 | 23.366733 | | 15 | 0.890783 | 24.239429 | | 16 | 0.946619 | 25.758808 | | 17 | 0.950575 | 25.866471 | | 18 | 1.156614 | 31.473076 | | 19 | 1.228044 | 33.416772 | | 20 | 1.228044 | 33.416772 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -10.061347 eV f = 0.0000 = 0.0302 ------------------------------------------------------------- 2A -> 1B = -0.990430 2A -> 3B = -0.111029 ------------------------------------------------------------- Excitation n. 2: 0.549838 eV f = 0.0000 = 1.9928 ------------------------------------------------------------- 1A -> 1B = 0.661358 1A -> 3B = 0.137446 2A -> 2B = -0.669586 2A -> 6B = -0.299372 ------------------------------------------------------------- Excitation n. 3: 3.271241 eV f = 0.0000 = 0.1253 ------------------------------------------------------------- 1A -> 1B = 0.676935 1A -> 3B = 0.170633 2A -> 2B = 0.709842 ------------------------------------------------------------- Excitation n. 4: 4.072312 eV f = 0.0000 = 0.9790 ------------------------------------------------------------- 2A -> 1B = 0.113654 2A -> 3B = -0.988776 ------------------------------------------------------------- Excitation n. 5: 7.931704 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 4B = -0.998080 ------------------------------------------------------------- Excitation n. 6: 7.931704 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 5B = -0.998080 ------------------------------------------------------------- Excitation n. 7: 9.830423 eV f = 0.0000 = 0.8932 ------------------------------------------------------------- 1A -> 1B = 0.217300 2A -> 2B = -0.213101 2A -> 6B = 0.949172 ------------------------------------------------------------- Excitation n. 8: 15.875550 eV f = 0.0000 = 0.8517 ------------------------------------------------------------- 1A -> 2B = -0.335244 1A -> 6B = -0.188105 2A -> 9B = -0.919217 ------------------------------------------------------------- Excitation n. 9: 16.605828 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.171974 2A -> 7B = 0.984093 ------------------------------------------------------------- Excitation n. 10: 16.605828 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 4B = 0.171974 2A -> 8B = -0.984093 ------------------------------------------------------------- Excitation n. 11: 18.932185 eV f = 0.0000 = 0.1583 ------------------------------------------------------------- 1A -> 2B = 0.849163 1A -> 6B = 0.347475 2A -> 9B = -0.383083 ------------------------------------------------------------- Excitation n. 12: 20.404122 eV f = 0.0000 = 1.0011 ------------------------------------------------------------- 1A -> 1B = -0.229036 1A -> 3B = 0.957577 1A -> 10B = -0.128711 ------------------------------------------------------------- Excitation n. 13: 23.366733 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 4B = -0.980321 2A -> 8B = -0.173404 ------------------------------------------------------------- Excitation n. 14: 23.366733 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.980321 2A -> 7B = 0.173404 ------------------------------------------------------------- Excitation n. 15: 24.239429 eV f = 0.0000 = 0.9934 ------------------------------------------------------------- 1A -> 2B = 0.112187 1A -> 6B = -0.123828 2A -> 10B = -0.979785 ------------------------------------------------------------- Excitation n. 16: 25.758808 eV f = 0.0000 = 0.9906 ------------------------------------------------------------- 1A -> 2B = 0.389663 1A -> 6B = -0.891692 1A -> 12B = 0.129882 2A -> 10B = 0.169947 ------------------------------------------------------------- Excitation n. 17: 25.866471 eV f = 0.0000 = 0.9989 ------------------------------------------------------------- 1A -> 9B = -0.127138 2A -> 11B = -0.989052 ------------------------------------------------------------- Excitation n. 18: 31.473076 eV f = 0.0000 = 0.9928 ------------------------------------------------------------- 1A -> 3B = 0.108723 1A -> 9B = -0.119706 1A -> 10B = 0.118090 2A -> 12B = -0.973339 ------------------------------------------------------------- Excitation n. 19: 33.416772 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 7B = -0.996243 ------------------------------------------------------------- Excitation n. 20: 33.416772 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.996243 Thomas-Reiche-Kuhn sum rule = 0.000000 ------------------------------------------------------------------------------- Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000 Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000 Tr@BSE@UG0W0 correlation energy = 0.0000000000 Tr@BSE@UG0W0 total energy = -0.7810819369 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.515 seconds Total CPU time for QuAcK = 18.322 seconds