204 significant shell pairs computed in 0.000101 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 2.538458 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 1 Number of spin-down electron 1 Total number of electron 2 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 7.4644181956 ------------------ Nuclear repulsion energy = 0.1339689141 ------------------ 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 = 0.729 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.7745732793 | -0.3852943764 | 1.000000 | | 2 | -0.8711397231 | -0.4240378349 | 0.100369 | | 3 | -0.9758239248 | -0.5511312130 | 0.058538 | | 4 | -0.9973251167 | -0.5996726629 | 0.016377 | | 5 | -0.9996015237 | -0.6153277202 | 0.006289 | | 6 | -0.9998594667 | -0.6211866466 | 0.002523 | | 7 | -0.9998931233 | -0.6234780269 | 0.001005 | | 8 | -0.9998979305 | -0.6243813180 | 0.000399 | | 9 | -0.9998986483 | -0.6247375928 | 0.000158 | | 10 | -0.9998987577 | -0.6248780108 | 0.000062 | | 11 | -0.9998987744 | -0.6249333102 | 0.000025 | | 12 | -0.9998987770 | -0.6249550747 | 0.000010 | | 13 | -0.9998987774 | -0.6249636368 | 0.000004 | | 14 | -0.9998987775 | -0.6249670041 | 0.000001 | | 15 | -0.9998987775 | -0.6249683281 | 0.000001 | | 16 | -0.9998987775 | -0.6249688485 | 0.000000 | | 17 | -0.9998987775 | -0.6249690531 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.2678556054 au One-electron a energy: -0.6339278027 au One-electron b energy: -0.6339278027 au Kinetic energy: 0.9997966121 au Kinetic a energy: 0.4998983060 au Kinetic b energy: 0.4998983060 au Potential energy: -2.2676522175 au Potential a energy: -1.1338261087 au Potential b energy: -1.1338261087 au ------------------------------------------------- Two-electron energy: 0.1339879138 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.1339879138 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.7589569669 au Hartree aa energy: 0.3124845266 au Hartree ab energy: 0.1339879138 au Hartree bb energy: 0.3124845266 au Exchange energy: -0.6249690531 au Exchange a energy: -0.3124845266 au Exchange b energy: -0.3124845266 au ------------------------------------------------- Electronic energy: -1.1338676916 au Nuclear repulsion: 0.1339689141 au UHF energy: -0.9998987775 au ------------------------------------------------- UHF HOMO a energy: -13.604057 eV UHF LUMO a energy: 1.237147 eV UHF HOMOa-LUMOa gap: 14.841204 eV ------------------------------------------------- UHF HOMO b energy: -13.604057 eV UHF LUMO b energy: 1.237147 eV UHF HOMOb-LUMOb gap : 14.841204 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.235799 (exact) : 0.000000 : 0.999700 ------------------------------------------------- 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 0.00268094 0.72395602 0.11151350 0.01750409 0.00000000 2 -0.00016341 0.02150207 -0.03548922 -0.35173122 0.00000000 3 -0.00220705 -0.78801629 0.23557226 2.92546407 0.00000000 4 0.00077679 0.87440473 -0.06768578 -1.77434373 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.01931962 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00552878 7 -0.00015803 0.00138546 -0.07981945 0.01802812 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.07034217 9 0.00000000 0.00000000 0.00000000 0.00000000 -0.02013014 10 0.00066219 -0.00503064 0.29044553 -0.06568238 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.03337566 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00955126 13 -0.00002207 0.00223549 -0.13411936 0.03584555 0.00000000 14 0.00002964 0.00900967 -0.00233912 -0.02515171 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003976 17 0.00002964 0.00900967 -0.00233912 -0.02515171 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001138 19 0.00005923 0.00898547 -0.00133001 -0.02537883 0.00000000 20 0.00027930 0.08006598 -0.02520224 -0.32072043 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00016023 23 0.00027930 0.08006598 -0.02520224 -0.32072043 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00004585 25 0.00020730 0.08018259 -0.03002611 -0.31955357 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 0.02841292 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00363632 28 -0.00011094 0.00091017 -0.05240231 0.01168548 0.00000000 29 0.00000000 0.00000000 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0.00000000 0.00000000 0.00000000 0.00000000 57 -0.00000367 -0.00000046 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 0.17505666 2.88966448 -3.61760826 59 -0.00000046 0.00000367 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.17984266 2.87607350 -3.63074196 61 5.02526611 0.63287727 0.00000000 0.00000000 0.00000000 62 0.28303132 -2.24736732 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -2.09217432 0.05881131 0.06802668 64 2.24736732 0.28303132 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 2.24736785 0.28303139 0.00000000 0.00000000 0.00000000 67 0.63287727 -5.02526611 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -2.09217432 0.05881131 0.06802668 69 0.28303139 -2.24736785 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -4.67905978 0.13384202 0.15434602 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49993989 2 0.04546432 3 0.24131858 4 0.35191128 5 0.47832879 6 0.47832879 7 0.48586279 8 0.54471057 9 0.54471057 10 0.55810410 11 1.12604615 12 1.22008305 13 1.82324097 14 1.82547726 15 1.82547726 16 1.89450100 17 1.89450100 18 1.91470871 19 2.06814920 20 2.06814920 21 2.06815063 22 2.06815063 23 2.06960905 24 2.11293697 25 2.11293697 26 2.11293697 27 2.11293697 28 2.11419960 29 3.05726636 30 3.13279303 31 4.42364165 32 4.43068711 33 4.43068711 34 4.47910015 35 4.47910015 36 4.50320315 37 6.05502064 38 6.05502064 39 6.05502150 40 6.05502150 41 6.05502193 42 6.05502193 43 6.05506615 44 6.08672663 45 6.08672663 46 6.08672748 47 6.08672748 48 6.08672780 49 6.08672780 50 6.08677106 51 8.12086393 52 8.12086393 53 8.12086472 54 8.12086472 55 8.12149175 56 8.16501060 57 8.16501060 58 8.16501117 59 8.16501117 60 8.16562336 61 9.63737835 62 9.68511176 63 9.70015624 64 9.70015624 65 9.71414618 66 9.74326244 67 9.74326244 68 9.75615225 69 22.39649713 70 22.45163943 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49993989 2 0.04546432 3 0.24131858 4 0.35191128 5 0.47832879 6 0.47832879 7 0.48586279 8 0.54471057 9 0.54471057 10 0.55810410 11 1.12604615 12 1.22008305 13 1.82324097 14 1.82547726 15 1.82547726 16 1.89450100 17 1.89450100 18 1.91470871 19 2.06814920 20 2.06814920 21 2.06815063 22 2.06815063 23 2.06960905 24 2.11293697 25 2.11293697 26 2.11293697 27 2.11293697 28 2.11419960 29 3.05726636 30 3.13279303 31 4.42364165 32 4.43068711 33 4.43068711 34 4.47910015 35 4.47910015 36 4.50320315 37 6.05502064 38 6.05502064 39 6.05502150 40 6.05502150 41 6.05502193 42 6.05502193 43 6.05506615 44 6.08672663 45 6.08672663 46 6.08672748 47 6.08672748 48 6.08672780 49 6.08672780 50 6.08677106 51 8.12086393 52 8.12086393 53 8.12086472 54 8.12086472 55 8.12149175 56 8.16501060 57 8.16501060 58 8.16501117 59 8.16501117 60 8.16562336 61 9.63737835 62 9.68511176 63 9.70015624 64 9.70015624 65 9.71414618 66 9.74326244 67 9.74326244 68 9.75615225 69 22.39649713 70 22.45163943 Total CPU time for UHF = 1.481 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.815 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 | 0.546259 | 14.864462 | | 2 | 0.546278 | 14.864984 | | 3 | 0.784139 | 21.337521 | | 4 | 0.784280 | 21.341348 | | 5 | 0.856514 | 23.306924 | | 6 | 0.857007 | 23.320349 | | 7 | 1.029517 | 28.014586 | | 8 | 1.035099 | 28.166480 | | 9 | 1.039248 | 28.279377 | | 10 | 1.039248 | 28.279377 | | 11 | 1.043195 | 28.386779 | | 12 | 1.043195 | 28.386779 | | 13 | 1.045286 | 28.443675 | | 14 | 1.045286 | 28.443675 | | 15 | 1.045310 | 28.444340 | | 16 | 1.045310 | 28.444340 | | 17 | 1.072757 | 29.191192 | | 18 | 1.074390 | 29.235649 | | 19 | 1.702698 | 46.332785 | | 20 | 1.702710 | 46.333096 | ------------------------------------------------------------- *** 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| -13.604057 -13.604057| 0.011409 0.011409| 0.964499 0.964499| -13.593053 -13.593053| | 2| 1.237147 1.237147| -0.732384 -0.732384| 0.983045 0.983045| 0.517181 0.517181| | 3| 6.566613 6.566613| -0.195421 -0.195421| 0.993173 0.993173| 6.372526 6.372526| | 4| 9.575994 9.575994| -0.910193 -0.910193| 0.971678 0.971678| 8.691578 8.691578| | 5| 13.015989 13.015989| -0.282526 -0.282526| 0.990818 0.990818| 12.736057 12.736057| | 6| 13.015989 13.015989| -0.282526 -0.282526| 0.990818 0.990818| 12.736057 12.736057| | 7| 13.221000 13.221000| -0.353350 -0.353350| 0.987852 0.987852| 12.871943 12.871943| | 8| 14.822330 14.822330| -0.564981 -0.564981| 0.978781 0.978781| 14.269337 14.269337| | 9| 14.822330 14.822330| -0.564981 -0.564981| 0.978781 0.978781| 14.269337 14.269337| | 10| 15.186786 15.186786| -0.576292 -0.576292| 0.968249 0.968249| 14.628792 14.628792| | 11| 30.641277 30.641277| -0.550853 -0.550853| 0.627255 0.627255| 30.295751 30.295751| | 12| 33.200151 33.200151| -0.316231 -0.316231| 0.406930 0.406930| 33.071467 33.071467| | 13| 49.612914 49.612914| -0.843747 -0.843747| 0.941045 0.941045| 48.818910 48.818910| | 14| 49.673766 49.673766| -0.845371 -0.845371| 0.948119 0.948119| 48.872254 48.872254| | 15| 49.673766 49.673766| -0.845371 -0.845371| 0.948119 0.948119| 48.872254 48.872254| | 16| 51.551998 51.551998| -1.041032 -1.041032| 0.932777 0.932777| 50.580948 50.580948| | 17| 51.551998 51.551998| -1.041032 -1.041032| 0.932777 0.932777| 50.580948 50.580948| | 18| 52.101878 52.101878| -0.949737 -0.949737| 0.558870 0.558870| 51.571099 51.571099| | 19| 56.277206 56.277206| -0.555677 -0.555677| 0.955743 0.955743| 55.746121 55.746121| | 20| 56.277206 56.277206| -0.555677 -0.555677| 0.955743 0.955743| 55.746121 55.746121| | 21| 56.277245 56.277245| -0.555780 -0.555780| 0.953713 0.953713| 55.747190 55.747190| | 22| 56.277245 56.277245| -0.555780 -0.555780| 0.953713 0.953713| 55.747190 55.747190| | 23| 56.316931 56.316931| -0.553457 -0.553457| 0.918824 0.918824| 55.808401 55.808401| | 24| 57.495943 57.495943| -0.655556 -0.655556| 0.950985 0.950985| 56.872520 56.872520| | 25| 57.495943 57.495943| -0.655556 -0.655556| 0.950985 0.950985| 56.872520 56.872520| | 26| 57.495943 57.495943| -0.665723 -0.665723| 0.942220 0.942220| 56.868686 56.868686| | 27| 57.495943 57.495943| -0.665723 -0.665723| 0.942220 0.942220| 56.868686 56.868686| | 28| 57.530301 57.530301| -0.667344 -0.667344| 0.939742 0.939742| 56.903170 56.903170| | 29| 83.192455 83.192455| 0.445773 0.445773| 0.731088 0.731088| 83.518354 83.518354| | 30| 85.247641 85.247641| 0.271338 0.271338| 0.719352 0.719352| 85.442828 85.442828| | 31| 120.373421 120.373421| -0.705215 -0.705215| 0.792269 0.792269| 119.814701 119.814701| | 32| 120.565137 120.565137| -0.800896 -0.800896| 0.589941 0.589941| 120.092656 120.092656| | 33| 120.565137 120.565137| -0.800896 -0.800896| 0.589941 0.589941| 120.092656 120.092656| | 34| 121.882523 121.882523| -0.766587 -0.766587| 0.848246 0.848246| 121.232269 121.232269| | 35| 121.882523 121.882523| -0.766587 -0.766587| 0.848246 0.848246| 121.232269 121.232269| | 36| 122.538399 122.538399| -0.829389 -0.829389| 0.665536 0.665536| 121.986411 121.986411| | 37| 164.765504 164.765504| -0.761597 -0.761597| 0.959971 0.959971| 164.034393 164.034393| | 38| 164.765504 164.765504| -0.761597 -0.761597| 0.959971 0.959971| 164.034393 164.034393| | 39| 164.765527 164.765527| -0.761235 -0.761235| 0.959957 0.959957| 164.034775 164.034775| | 40| 164.765527 164.765527| -0.761235 -0.761235| 0.959957 0.959957| 164.034775 164.034775| | 41| 164.765539 164.765539| -0.760799 -0.760799| 0.959927 0.959927| 164.035228 164.035228| | 42| 164.765539 164.765539| -0.760799 -0.760799| 0.959927 0.959927| 164.035228 164.035228| | 43| 164.766742 164.766742| -0.760625 -0.760625| 0.959912 0.959912| 164.036609 164.036609| | 44| 165.628268 165.628268| -0.799987 -0.799987| 0.957854 0.957854| 164.861997 164.861997| | 45| 165.628268 165.628268| -0.799987 -0.799987| 0.957854 0.957854| 164.861997 164.861997| | 46| 165.628291 165.628291| -0.799624 -0.799624| 0.957839 0.957839| 164.862381 164.862381| | 47| 165.628291 165.628291| -0.799624 -0.799624| 0.957839 0.957839| 164.862381 164.862381| | 48| 165.628300 165.628300| -0.799358 -0.799358| 0.957455 0.957455| 164.862951 164.862951| | 49| 165.628300 165.628300| -0.799358 -0.799358| 0.957455 0.957455| 164.862951 164.862951| | 50| 165.629477 165.629477| -0.798664 -0.798664| 0.956221 0.956221| 164.865778 164.865778| | 51| 220.979963 220.979963| -2.227301 -2.227301| 0.868002 0.868002| 219.046662 219.046662| | 52| 220.979963 220.979963| -2.227301 -2.227301| 0.868002 0.868002| 219.046662 219.046662| | 53| 220.979985 220.979985| -2.212679 -2.212679| 0.849137 0.849137| 219.101118 219.101118| | 54| 220.979985 220.979985| -2.212679 -2.212679| 0.849137 0.849137| 219.101118 219.101118| | 55| 220.997047 220.997047| -2.221576 -2.221576| 0.860188 0.860188| 219.086074 219.086074| | 56| 222.181255 222.181255| -2.321263 -2.321263| 0.861565 0.861565| 220.181337 220.181337| | 57| 222.181255 222.181255| -2.321263 -2.321263| 0.861565 0.861565| 220.181337 220.181337| | 58| 222.181271 222.181271| -2.312757 -2.312757| 0.860413 0.860413| 220.191345 220.191345| | 59| 222.181271 222.181271| -2.312757 -2.312757| 0.860413 0.860413| 220.191345 220.191345| | 60| 222.197929 222.197929| -2.308985 -2.308985| 0.856556 0.856556| 220.220154 220.220154| | 61| 262.246422 262.246422| -2.743804 -2.743804| 0.891210 0.891210| 259.801117 259.801117| | 62| 263.545315 263.545315| -2.226611 -2.226611| 0.909581 0.909581| 261.520032 261.520032| | 63| 263.954696 263.954696| -1.703860 -1.703860| 0.928898 0.928898| 262.371984 262.371984| | 64| 263.954696 263.954696| -1.703860 -1.703860| 0.928898 0.928898| 262.371984 262.371984| | 65| 264.335382 264.335382| -2.350576 -2.350576| 0.905731 0.905731| 262.206391 262.206391| | 66| 265.127675 265.127675| -1.771916 -1.771916| 0.925956 0.925956| 263.486959 263.486959| | 67| 265.127675 265.127675| -1.771916 -1.771916| 0.925956 0.925956| 263.486959 263.486959| | 68| 265.478425 265.478425| -1.858013 -1.858013| 0.922190 0.922190| 263.764983 263.764983| | 69| 609.439729 609.439729| -0.955783 -0.955783| 0.966067 0.966067| 608.516378 608.516378| | 70| 610.940227 610.940227| -1.011760 -1.011760| 0.961956 0.961956| 609.966959 609.966959| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.593053 eV UG0W0 LUMO energy: 0.517181 eV UG0W0 HOMO-LUMO gap : 14.110234 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.028189 au RPA@UG0W0 correlation energy: -0.028290 au GM@UG0W0 total energy : -1.054027 au GM@UG0W0 correlation energy: -0.054128 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.379622 | 10.330040 | | 2 | 0.379673 | 10.331438 | | 3 | 0.478142 | 13.010913 | | 4 | 0.478548 | 13.021961 | | 5 | 0.587742 | 15.993279 | | 6 | 0.595480 | 16.203848 | | 7 | 0.606622 | 16.507024 | | 8 | 0.606622 | 16.507024 | | 9 | 0.610915 | 16.623856 | | 10 | 0.610915 | 16.623856 | | 11 | 0.714091 | 19.431407 | | 12 | 0.714607 | 19.445439 | | 13 | 0.889141 | 24.194764 | | 14 | 0.889286 | 24.198705 | | 15 | 0.892546 | 24.287412 | | 16 | 0.892546 | 24.287412 | | 17 | 0.892551 | 24.287548 | | 18 | 0.892551 | 24.287548 | | 19 | 1.246340 | 33.914634 | | 20 | 1.246342 | 33.914702 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -0.281983 0.079514 0.020126 3 0.000000 -0.000000 -0.109556 0.012003 0.003826 4 -0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 -0.000000 -1.258222 1.583123 0.620312 6 -0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 -0.000000 0.000000 0.000000 8 0.000000 -0.000000 -0.000000 0.000000 0.000000 9 -1.302929 -0.291675 0.000000 1.782698 0.726052 10 -0.291675 1.302929 -0.000000 1.782698 0.726052 11 0.000000 0.000000 0.371204 0.137793 0.065598 12 0.000000 -0.000000 0.000000 0.000000 0.000000 13 -0.000000 -0.000000 -0.000000 0.000000 0.000000 14 -0.000000 0.000000 -0.010470 0.000110 0.000065 15 0.011907 -0.005017 -0.000000 0.000167 0.000099 16 -0.005017 -0.011907 0.000000 0.000167 0.000099 17 0.000000 -0.000000 0.000000 0.000000 0.000000 18 -0.000000 -0.000000 -0.000000 0.000000 0.000000 19 0.000000 -0.000000 0.000000 0.000000 0.000000 20 -0.000000 -0.000000 0.009649 0.000093 0.000077 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 10.330040 eV f = 0.0000 = 0.2712 ------------------------------------------------------------- 1A -> 2A = 0.696985 1A -> 3A = -0.112379 1B -> 2B = -0.696985 1B -> 3B = 0.112379 ------------------------------------------------------------- Excitation n. 2: 10.331438 eV f = 0.0201 = 0.2783 ------------------------------------------------------------- 1A -> 2A = 0.697499 1A -> 3A = -0.106740 1B -> 2B = 0.697499 1B -> 3B = -0.106740 ------------------------------------------------------------- Excitation n. 3: 13.010913 eV f = 0.0038 = 0.9462 ------------------------------------------------------------- 1A -> 2A = 0.104081 1A -> 3A = 0.693281 1B -> 2B = 0.104081 1B -> 3B = 0.693281 ------------------------------------------------------------- Excitation n. 4: 13.021961 eV f = 0.0000 = 0.9455 ------------------------------------------------------------- 1A -> 2A = -0.110509 1A -> 3A = -0.692479 1B -> 2B = 0.110509 1B -> 3B = 0.692479 ------------------------------------------------------------- Excitation n. 5: 15.993279 eV f = 0.6203 = 0.9387 ------------------------------------------------------------- 1A -> 4A = -0.420242 1A -> 7A = -0.547604 1A -> 10A = 0.135906 1B -> 4B = 0.420242 1B -> 7B = 0.547604 1B -> 10B = -0.135906 ------------------------------------------------------------- Excitation n. 6: 16.203848 eV f = 0.0000 = 0.9386 ------------------------------------------------------------- 1A -> 4A = 0.430299 1A -> 7A = 0.540212 1A -> 10A = -0.137017 1B -> 4B = 0.430299 1B -> 7B = 0.540212 1B -> 10B = -0.137017 ------------------------------------------------------------- Excitation n. 7: 16.507024 eV f = 0.0000 = 1.0002 ------------------------------------------------------------- 1A -> 5A = -0.703889 1B -> 5B = 0.220488 1B -> 6B = -0.671235 ------------------------------------------------------------- Excitation n. 8: 16.507024 eV f = 0.0000 = 1.0002 ------------------------------------------------------------- 1A -> 6A = 0.703889 1B -> 5B = -0.671235 1B -> 6B = -0.220488 ------------------------------------------------------------- Excitation n. 9: 16.623856 eV f = 0.7261 = 0.9999 ------------------------------------------------------------- 1A -> 5A = -0.705275 1B -> 5B = -0.121289 1B -> 6B = 0.695994 ------------------------------------------------------------- Excitation n. 10: 16.623856 eV f = 0.7261 = 0.9999 ------------------------------------------------------------- 1A -> 6A = 0.705275 1B -> 5B = 0.695994 1B -> 6B = 0.121289 ------------------------------------------------------------- Excitation n. 11: 19.431407 eV f = 0.0656 = 0.8539 ------------------------------------------------------------- 1A -> 4A = -0.564343 1A -> 7A = 0.410715 1B -> 4B = 0.564343 1B -> 7B = -0.410715 ------------------------------------------------------------- Excitation n. 12: 19.445439 eV f = 0.0000 = 0.8584 ------------------------------------------------------------- 1A -> 4A = -0.556741 1A -> 7A = 0.419727 1A -> 10A = -0.104432 1B -> 4B = -0.556741 1B -> 7B = 0.419727 1B -> 10B = -0.104432 ------------------------------------------------------------- Excitation n. 13: 24.194764 eV f = 0.0000 = 0.9999 ------------------------------------------------------------- 1A -> 7A = 0.170612 1A -> 10A = 0.683835 1B -> 7B = 0.170612 1B -> 10B = 0.683835 ------------------------------------------------------------- Excitation n. 14: 24.198705 eV f = 0.0001 = 0.9962 ------------------------------------------------------------- 1A -> 7A = -0.166650 1A -> 10A = -0.684768 1B -> 7B = 0.166650 1B -> 10B = 0.684768 ------------------------------------------------------------- Excitation n. 15: 24.287412 eV f = 0.0001 = 1.0001 ------------------------------------------------------------- 1A -> 8A = 0.184049 1A -> 9A = -0.682582 1B -> 8B = -0.694906 1B -> 9B = 0.129989 ------------------------------------------------------------- Excitation n. 16: 24.287412 eV f = 0.0001 = 1.0001 ------------------------------------------------------------- 1A -> 8A = 0.682582 1A -> 9A = 0.184049 1B -> 8B = 0.129989 1B -> 9B = 0.694906 ------------------------------------------------------------- Excitation n. 17: 24.287548 eV f = 0.0000 = 0.9998 ------------------------------------------------------------- 1A -> 8A = 0.169987 1A -> 9A = -0.686262 1B -> 8B = 0.697473 1B -> 9B = -0.115682 ------------------------------------------------------------- Excitation n. 18: 24.287548 eV f = 0.0000 = 0.9998 ------------------------------------------------------------- 1A -> 8A = 0.686262 1A -> 9A = 0.169987 1B -> 8B = -0.115682 1B -> 9B = -0.697473 ------------------------------------------------------------- Excitation n. 19: 33.914634 eV f = 0.0000 = 0.9998 ------------------------------------------------------------- 1A -> 11A = -0.704504 1B -> 11B = -0.704505 ------------------------------------------------------------- Excitation n. 20: 33.914702 eV f = 0.0001 = 1.0002 ------------------------------------------------------------- 1A -> 11A = 0.704513 1B -> 11B = -0.704513 Thomas-Reiche-Kuhn sum rule = 2.162307 ------------------------------------------------------------------------------- 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 = -0.9998987775 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.512 seconds Total CPU time for QuAcK = 18.539 seconds