210 significant shell pairs computed in 0.000099 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.498094 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 3.7794522509 ------------------ Nuclear repulsion energy = 0.2645886053 ------------------ 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 = 1.175 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9746372738 | -0.6542657498 | 1.000000 | | 2 | -0.9877713935 | -0.6455884811 | 0.023180 | | 3 | -0.9893534809 | -0.6417947626 | 0.008662 | | 4 | -0.9895609614 | -0.6403280312 | 0.003291 | | 5 | -0.9895904033 | -0.6397724576 | 0.001275 | | 6 | -0.9895948974 | -0.6395624549 | 0.000504 | | 7 | -0.9895956308 | -0.6394829736 | 0.000203 | | 8 | -0.9895957577 | -0.6394528393 | 0.000083 | | 9 | -0.9895957808 | -0.6394413957 | 0.000035 | | 10 | -0.9895957851 | -0.6394370438 | 0.000015 | | 11 | -0.9895957859 | -0.6394353868 | 0.000006 | | 12 | -0.9895957861 | -0.6394347552 | 0.000003 | | 13 | -0.9895957861 | -0.6394345142 | 0.000001 | | 14 | -0.9895957861 | -0.6394344222 | 0.000001 | | 15 | -0.9895957861 | -0.6394343871 | 0.000000 | | 16 | -0.9895957861 | -0.6394343736 | 0.000000 | | 17 | -0.9895957861 | -0.6394343685 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.5050889207 au One-electron a energy: -1.5050889207 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0444636555 au Kinetic a energy: 1.0444636555 au Kinetic b energy: 0.0000000000 au Potential energy: -2.5495525762 au Potential a energy: -2.5495525762 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.2509045292 au Two-electron aa energy: 0.2509045292 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8903388977 au Hartree aa energy: 0.8903388977 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6394343685 au Exchange a energy: -0.6394343685 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.2541843915 au Nuclear repulsion: 0.2645886053 au UHF energy: -0.9895957861 au ------------------------------------------------- UHF HOMO a energy: -12.112889 eV UHF LUMO a energy: 6.491503 eV UHF HOMOa-LUMOa gap: 18.604392 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.402481 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 -0.000001 0.000001 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.69242384 -0.75750908 0.09793880 -0.03846620 0.00000000 2 -0.00527711 0.00178722 0.16646050 -0.19173720 0.00000000 3 -0.00906402 -0.00663021 -1.87865536 1.88090074 0.00000000 4 -0.04298183 -0.05126077 1.24169007 -1.97559833 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.47452126 6 0.00000000 0.00000000 0.00000000 0.00000000 0.11531080 7 -0.00223127 -0.00002644 -0.08241967 -0.04655463 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -1.71039439 9 0.00000000 0.00000000 0.00000000 0.00000000 -0.41563354 10 0.01149632 0.00462489 0.29226666 0.17648936 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.95068657 12 0.00000000 0.00000000 0.00000000 0.00000000 0.23102112 13 0.00354815 0.00688855 -0.15199412 -0.07556515 0.00000000 14 0.00058015 -0.00050037 0.01862164 -0.01553292 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00061126 17 0.00058015 -0.00050037 0.01862164 -0.01553292 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00014854 19 0.00042736 -0.00041291 0.01422760 -0.01595766 0.00000000 20 -0.00023001 -0.00090388 0.19246937 -0.19461930 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00670711 23 -0.00023001 -0.00090388 0.19246937 -0.19461930 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00162986 25 0.00204915 0.00011232 0.21324789 -0.19371245 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 0.69255869 27 0.00000000 0.00000000 0.00000000 0.00000000 0.07526376 28 -0.00188843 -0.00040879 -0.05589111 -0.03258924 0.00000000 29 0.00000000 0.00000000 0.00000000 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0.00000000 -0.22455568 0.16818412 3.25430351 -3.40067087 59 -0.01476305 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 -0.29456283 0.38958190 3.20956958 -3.42037856 61 -0.34286846 0.00000000 0.00000000 0.00000000 0.00000000 62 1.64430364 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 1.48003365 1.82080299 -0.08100479 -0.19706607 64 -0.15333544 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.15288422 0.00000000 0.00000000 0.00000000 0.00000000 67 3.67677471 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 1.48003365 1.82080299 -0.08100479 -0.19706607 69 1.63946499 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 3.40845940 3.81936240 -0.07427563 -0.32481840 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.55813939 2 -0.44514047 3 0.23855835 4 0.25936500 5 0.41389985 6 0.41389985 7 0.45758189 8 0.56090115 9 0.56090115 10 0.81457774 11 1.11426845 12 1.17668032 13 1.62515717 14 1.80688353 15 1.80688353 16 1.85371982 17 1.85371982 18 1.91189684 19 1.91189684 20 1.99488294 21 2.03729795 22 2.03729795 23 2.09735867 24 2.09735867 25 2.14525296 26 2.32660629 27 2.32660629 28 2.91069174 29 3.03889864 30 3.10172704 31 4.32925989 32 4.39315229 33 4.39315229 34 4.49441030 35 4.49441030 36 4.76170336 37 5.99854666 38 5.99854666 39 6.02447783 40 6.04430122 41 6.04430122 42 6.05549033 43 6.05549033 44 6.05678882 45 6.05678882 46 6.06610958 47 6.06610958 48 6.13136436 49 6.13136436 50 6.34248007 51 8.02852133 52 8.02852133 53 8.10378696 54 8.10378696 55 8.13058219 56 8.14460090 57 8.14460090 58 8.30795171 59 8.30795171 60 8.84273988 61 9.60685199 62 9.67466329 63 9.68136257 64 9.68136257 65 9.73816631 66 9.73816631 67 9.78287012 68 9.94910078 69 22.30616505 70 23.08418790 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.01479090 2 0.10585367 3 0.32982799 4 0.37900961 5 0.48255195 6 0.48255195 7 0.55453166 8 0.62839172 9 0.62839172 10 0.87655440 11 1.22190962 12 1.26169317 13 1.67903859 14 1.87848485 15 1.87848485 16 1.92320167 17 1.92320167 18 1.95890742 19 1.95890742 20 2.06943867 21 2.08298043 22 2.08298043 23 2.14276405 24 2.14276405 25 2.20323557 26 2.37112819 27 2.37112819 28 2.95113937 29 3.11533169 30 3.17984417 31 4.38245522 32 4.44312903 33 4.44312903 34 4.54320375 35 4.54320375 36 4.80654621 37 6.03175747 38 6.03175747 39 6.05771377 40 6.07691466 41 6.07691466 42 6.08790437 43 6.08790437 44 6.08918565 45 6.08918565 46 6.09845044 47 6.09845044 48 6.16352821 49 6.16352821 50 6.37628242 51 8.07461605 52 8.07461605 53 8.14928486 54 8.14928486 55 8.17609527 56 8.18978062 57 8.18978062 58 8.35201112 59 8.35201112 60 8.88364595 61 9.66917314 62 9.72591443 63 9.72591443 64 9.73493821 65 9.78208728 66 9.78208728 67 9.82857793 68 9.99357628 69 22.31869997 70 23.09703208 Total CPU time for UHF = 1.436 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.169 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 | 0.699247 | 19.027477 | | 2 | 0.724711 | 19.720384 | | 3 | 0.825663 | 22.467448 | | 4 | 0.838345 | 22.812529 | | 5 | 0.881210 | 23.978941 | | 6 | 0.881210 | 23.978941 | | 7 | 0.945231 | 25.721044 | | 8 | 0.988392 | 26.895516 | | 9 | 0.988392 | 26.895516 | | 10 | 1.058330 | 28.798616 | | 11 | 1.067902 | 29.059087 | | 12 | 1.067902 | 29.059087 | | 13 | 1.148772 | 31.259678 | | 14 | 1.148772 | 31.259678 | | 15 | 1.298149 | 35.324444 | | 16 | 1.397413 | 38.025547 | | 17 | 1.599641 | 43.528462 | | 18 | 1.640609 | 44.643250 | | 19 | 1.731079 | 47.105059 | | 20 | 1.774683 | 48.291597 | ------------------------------------------------------------- *** 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| -15.187747 0.402481| 0.153775 -0.908393| 0.959373 0.979168| -15.040219 -0.486988| | 2| -12.112889 2.880425| -0.002344 -0.751532| 0.964884 0.982384| -12.115151 2.142132| | 3| 6.491503 8.975077| -0.154899 -0.853851| 0.994339 0.974016| 6.337481 8.143412| | 4| 7.057681 10.313377| -0.137513 -1.143742| 0.994715 0.964650| 6.920895 9.210065| | 5| 11.262789 13.130907| -0.340681 -0.629997| 0.988839 0.978018| 10.925910 12.514759| | 6| 11.262789 13.130907| -0.340681 -0.629997| 0.988839 0.978018| 10.925910 12.514759| | 7| 12.451437 15.089575| -0.446486 -0.834860| 0.985840 0.970434| 12.011274 14.279399| | 8| 15.262898 17.099410| -0.359945 -0.677785| 0.988301 0.970673| 14.907164 16.441502| | 9| 15.262898 17.099410| -0.359945 -0.677785| 0.988301 0.970673| 14.907164 16.441502| | 10| 22.165789 23.852260| -0.502919 -0.699293| 0.977822 0.763916| 21.674024 23.318059| | 11| 30.320789 33.249854| -0.572916 1.359735| 0.515573 0.069567| 30.025409 33.344447| | 12| 32.019102 34.332420| -1.218475 -1.062225| 0.318998 0.326715| 31.630411 33.985376| | 13| 44.222779 45.688967| -0.606627 -0.309987| 0.681995 0.602700| 43.809063 45.502138| | 14| 49.167805 51.116176| -0.774940 -0.939372| 0.939010 0.921136| 48.440129 50.250887| | 15| 49.167805 51.116176| -0.774940 -0.939372| 0.939010 0.921136| 48.440129 50.250887| | 16| 50.442286 52.332983| -1.587388 -1.912196| 0.250746 0.227782| 50.044254 51.897420| | 17| 50.442286 52.332983| -1.587388 -1.912196| 0.250746 0.227782| 50.044254 51.897420| | 18| 52.025363 53.304586| -0.800415 -0.731069| 0.690615 0.776735| 51.472585 52.736739| | 19| 52.025363 53.304586| -0.800415 -0.731069| 0.690615 0.776735| 51.472585 52.736739| | 20| 54.283530 56.312294| -1.534607 -1.827427| 0.645634 0.650771| 53.292736 55.123057| | 21| 55.437701 56.680784| -0.529984 -0.626664| 0.948520 0.943054| 54.935001 56.089807| | 22| 55.437701 56.680784| -0.529984 -0.626664| 0.948520 0.943054| 54.935001 56.089807| | 23| 57.072036 58.307580| -0.602263 -0.707220| 0.948938 0.943104| 56.500527 57.640598| | 24| 57.072036 58.307580| -0.602263 -0.707220| 0.948938 0.943104| 56.500527 57.640598| | 25| 58.375307 59.953093| -0.921349 -1.920050| 0.488722 0.161956| 57.925023 59.642129| | 26| 63.310182 64.521684| -0.806142 -1.038979| 0.848384 0.451166| 62.626264 64.052932| | 27| 63.310182 64.521684| -0.806142 -1.038979| 0.848384 0.451166| 62.626264 64.052932| | 28| 79.203956 80.304593| -3.320063 -1.931198| 0.166526 0.349101| 78.651079 79.630411| | 29| 82.692644 84.772493| 1.342961 1.132109| 0.401004 0.451903| 83.231177 85.284097| | 30| 84.402292 86.527967| 0.888940 -0.045406| 0.299594 0.350321| 84.668613 86.512060| | 31| 117.805162 119.252681| -1.733768 -1.013867| 0.151011 0.361272| 117.543345 118.886399| | 32| 119.543763 120.903699| -0.578079 -0.643465| 0.831376 0.731604| 119.063161 120.432937| | 33| 119.543763 120.903699| -0.578079 -0.643465| 0.831376 0.731604| 119.063161 120.432937| | 34| 122.299134 123.626871| -0.701439 -0.838862| 0.807594 0.786106| 121.732655 122.967437| | 35| 122.299134 123.626871| -0.701439 -0.838862| 0.807594 0.786106| 121.732655 122.967437| | 36| 129.572548 130.792784| -0.930021 -1.369416| 0.706094 0.343574| 128.915867 130.322289| | 37| 163.228769 164.132481| -0.642872 -0.672750| 0.947916 0.948880| 162.619380 163.494122| | 38| 163.228769 164.132481| -0.642872 -0.672750| 0.947916 0.948880| 162.619380 163.494122| | 39| 163.934392 164.838788| -0.449541 -0.541724| 0.918034 0.705289| 163.521698 164.456716| | 40| 164.473814 165.361271| -0.774745 -0.813547| 0.958584 0.956334| 163.731156 164.583248| | 41| 164.473814 165.361271| -0.774745 -0.813547| 0.958584 0.956334| 163.731156 164.583248| | 42| 164.778285 165.660316| -0.790357 -0.830664| 0.959601 0.957330| 164.019857 164.865096| | 43| 164.778285 165.660316| -0.790357 -0.830664| 0.959601 0.957330| 164.019857 164.865096| | 44| 164.813619 165.695181| -0.791057 -0.831371| 0.959489 0.957213| 164.054608 164.899382| | 45| 164.813619 165.695181| -0.791057 -0.831371| 0.959489 0.957213| 164.054608 164.899382| | 46| 165.067249 165.947289| -0.799976 -0.839270| 0.957009 0.954663| 164.301664 165.146069| | 47| 165.067249 165.947289| -0.799976 -0.839270| 0.957009 0.954663| 164.301664 165.146069| | 48| 166.842922 167.718145| -0.840670 -0.877406| 0.939942 0.942756| 166.052741 166.890966| | 49| 166.842922 167.718145| -0.840670 -0.877406| 0.939942 0.942756| 166.052741 166.890966| | 50| 172.587673 173.507482| -1.093175 -1.109321| 0.874389 0.883171| 171.631814 172.527763| | 51| 218.467193 219.721494| -1.826999 -1.888214| 0.766697 0.829384| 217.066438 218.155439| | 52| 218.467193 219.721494| -1.826999 -1.888214| 0.766697 0.829384| 217.066438 218.155439| | 53| 220.515275 221.753336| -2.208507 -2.324719| 0.838948 0.808661| 218.662453 219.873426| | 54| 220.515275 221.753336| -2.208507 -2.324719| 0.838948 0.808661| 218.662453 219.873426| | 55| 221.244411 222.482884| -0.446602 -1.254304| 0.221378 0.351009| 221.145543 222.042613| | 56| 221.625879 222.855282| -2.070639 -2.252050| 0.590549 0.684098| 220.403065 221.314659| | 57| 221.625879 222.855282| -2.070639 -2.252050| 0.590549 0.684098| 220.403065 221.314659| | 58| 226.070881 227.269799| -3.642036 -4.384082| 0.282558 0.134113| 225.041796 226.681838| | 59| 226.070881 227.269799| -3.642036 -4.384082| 0.282558 0.134113| 225.041796 226.681838| | 60| 240.623208 241.736319| 2.351003 3.918303| 0.064839 0.038049| 240.775646 241.885408| | 61| 261.415758 263.111603| -2.450867 -2.632435| 0.680095 0.591493| 259.748936 261.554537| | 62| 263.260997 264.655612| -2.372393 -1.760392| 0.417574 0.852010| 262.270347 263.155741| | 63| 263.443294 264.655612| -1.682720 -1.760392| 0.856146 0.852010| 262.002641 263.155741| | 64| 263.443294 264.901161| -1.682720 -2.612393| 0.856146 0.649537| 262.002641 263.204315| | 65| 264.989003 266.184153| -1.733231 -1.847215| 0.824147 0.821424| 263.560565 264.666806| | 66| 264.989003 266.184153| -1.733231 -1.847215| 0.824147 0.821424| 263.560565 264.666806| | 67| 266.205455 267.449228| -2.024201 -1.976486| 0.480829 0.812811| 265.232161 265.842718| | 68| 270.728822 271.939062| -1.867363 -1.768173| 0.435662 0.379498| 269.915282 271.268043| | 69| 606.981668 607.322760| -0.827755 -0.830550| 0.973646 0.973446| 606.175728 606.514265| | 70| 628.152748 628.502256| -2.256545 -2.231801| 0.469531 0.444209| 627.093230 627.510870| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -0.486988 eV UG0W0 HOMO-LUMO gap : -0.486988 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.018693 au RPA@UG0W0 correlation energy: -0.029097 au GM@UG0W0 total energy : -1.045214 au GM@UG0W0 correlation energy: -0.055618 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.006913 | -0.188121 | | 2 | 0.025015 | 0.680696 | | 3 | 0.290722 | 7.910956 | | 4 | 0.329417 | 8.963884 | | 5 | 0.430473 | 11.713768 | | 6 | 0.444612 | 12.098506 | | 7 | 0.545450 | 14.842459 | | 8 | 0.545450 | 14.842459 | | 9 | 0.600736 | 16.346846 | | 10 | 0.600736 | 16.346846 | | 11 | 0.606475 | 16.503022 | | 12 | 0.615009 | 16.735258 | | 13 | 0.640366 | 17.425254 | | 14 | 0.712380 | 19.384836 | | 15 | 0.797471 | 21.700292 | | 16 | 0.797471 | 21.700292 | | 17 | 0.861247 | 23.435731 | | 18 | 0.861247 | 23.435731 | | 19 | 0.999131 | 27.187750 | | 20 | 1.094862 | 29.792712 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -0.188121 eV f = 0.0000 = 0.0089 ------------------------------------------------------------- 1A -> 2B = -0.376792 1A -> 4B = -0.234498 2A -> 1B = 0.849669 2A -> 3B = 0.266520 ------------------------------------------------------------- Excitation n. 2: 0.680696 eV f = 0.0000 = 1.9963 ------------------------------------------------------------- 1A -> 1B = -0.670790 1A -> 3B = -0.240551 2A -> 2B = 0.610521 2A -> 4B = 0.329540 ------------------------------------------------------------- Excitation n. 3: 7.910956 eV f = 0.0000 = 0.1589 ------------------------------------------------------------- 1A -> 1B = 0.667621 1A -> 3B = 0.115530 1A -> 7B = 0.133568 2A -> 2B = 0.716508 ------------------------------------------------------------- Excitation n. 4: 8.963884 eV f = 0.0000 = 0.1996 ------------------------------------------------------------- 1A -> 2B = -0.780176 1A -> 4B = -0.287272 2A -> 1B = -0.494518 2A -> 3B = 0.159980 2A -> 7B = -0.184463 ------------------------------------------------------------- Excitation n. 5: 11.713768 eV f = 0.0000 = 0.9493 ------------------------------------------------------------- 1A -> 2B = 0.377623 1A -> 4B = -0.293629 2A -> 1B = -0.180986 2A -> 3B = 0.843760 2A -> 7B = 0.112496 ------------------------------------------------------------- Excitation n. 6: 12.098506 eV f = 0.0000 = 0.9775 ------------------------------------------------------------- 1A -> 1B = -0.296154 1A -> 3B = 0.484437 2A -> 2B = 0.292732 2A -> 4B = -0.755881 ------------------------------------------------------------- Excitation n. 7: 14.842459 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.308325 2A -> 5B = -0.929300 2A -> 6B = 0.176115 ------------------------------------------------------------- Excitation n. 8: 14.842459 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = 0.308325 2A -> 5B = -0.176115 2A -> 6B = -0.929300 ------------------------------------------------------------- Excitation n. 9: 16.346846 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.458240 1A -> 6B = -0.640494 2A -> 8B = -0.321838 2A -> 9B = 0.520588 ------------------------------------------------------------- Excitation n. 10: 16.346846 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.640494 1A -> 6B = -0.458240 2A -> 8B = 0.520588 2A -> 9B = 0.321838 ------------------------------------------------------------- Excitation n. 11: 16.503022 eV f = 0.0000 = 0.9423 ------------------------------------------------------------- 1A -> 1B = 0.125318 1A -> 3B = -0.807046 1A -> 7B = -0.196361 2A -> 2B = 0.119666 2A -> 4B = -0.525684 ------------------------------------------------------------- Excitation n. 12: 16.735258 eV f = 0.0000 = 0.9977 ------------------------------------------------------------- 1A -> 2B = -0.313617 1A -> 4B = 0.442302 1A -> 10B = -0.119346 2A -> 3B = 0.182635 2A -> 7B = 0.806138 ------------------------------------------------------------- Excitation n. 13: 17.425254 eV f = 0.0000 = 0.8594 ------------------------------------------------------------- 1A -> 4B = -0.745692 1A -> 10B = -0.154944 2A -> 3B = -0.386233 2A -> 7B = 0.510068 ------------------------------------------------------------- Excitation n. 14: 19.384836 eV f = 0.0000 = 0.9383 ------------------------------------------------------------- 1A -> 3B = 0.179096 1A -> 7B = -0.917377 2A -> 2B = 0.115665 2A -> 4B = 0.125184 2A -> 10B = 0.300555 ------------------------------------------------------------- Excitation n. 15: 21.700292 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.517944 1A -> 6B = 0.330232 2A -> 8B = 0.691481 2A -> 9B = 0.378015 ------------------------------------------------------------- Excitation n. 16: 21.700292 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.330232 1A -> 6B = 0.517944 2A -> 8B = -0.378015 2A -> 9B = 0.691481 ------------------------------------------------------------- Excitation n. 17: 23.435731 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.942215 2A -> 5B = 0.318152 ------------------------------------------------------------- Excitation n. 18: 23.435731 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = 0.942215 2A -> 6B = 0.318152 ------------------------------------------------------------- Excitation n. 19: 27.187750 eV f = 0.0000 = 0.9992 ------------------------------------------------------------- 1A -> 7B = -0.295947 1A -> 11B = -0.112466 2A -> 10B = -0.940807 ------------------------------------------------------------- Excitation n. 20: 29.792712 eV f = 0.0000 = 0.9990 ------------------------------------------------------------- 1A -> 4B = 0.108179 1A -> 10B = -0.956658 2A -> 7B = -0.174439 2A -> 11B = -0.184605 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 = -0.9895957861 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.473 seconds Total CPU time for QuAcK = 18.254 seconds