210 significant shell pairs computed in 0.000110 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.385109 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 1.6062672066 ------------------ Nuclear repulsion energy = 0.6225614243 ------------------ 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 = 1.164 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.7946649955 | -0.7441870455 | 1.000000 | | 2 | -0.8227145344 | -0.6782936155 | 0.015309 | | 3 | -0.8258347367 | -0.6568523793 | 0.004479 | | 4 | -0.8263754536 | -0.6493442544 | 0.002590 | | 5 | -0.8265035451 | -0.6464734136 | 0.001492 | | 6 | -0.8265385582 | -0.6452869444 | 0.000858 | | 7 | -0.8265487475 | -0.6447673143 | 0.000493 | | 8 | -0.8265518166 | -0.6445307472 | 0.000283 | | 9 | -0.8265527630 | -0.6444204148 | 0.000163 | | 10 | -0.8265530601 | -0.6443682070 | 0.000093 | | 11 | -0.8265531545 | -0.6443432929 | 0.000054 | | 12 | -0.8265531849 | -0.6443313452 | 0.000031 | | 13 | -0.8265531947 | -0.6443255993 | 0.000018 | | 14 | -0.8265531979 | -0.6443228316 | 0.000010 | | 15 | -0.8265531990 | -0.6443214972 | 0.000006 | | 16 | -0.8265531993 | -0.6443208535 | 0.000003 | | 17 | -0.8265531994 | -0.6443205429 | 0.000002 | | 18 | -0.8265531995 | -0.6443203930 | 0.000001 | | 19 | -0.8265531995 | -0.6443203206 | 0.000001 | | 20 | -0.8265531995 | -0.6443202857 | 0.000000 | | 21 | -0.8265531995 | -0.6443202688 | 0.000000 | | 22 | -0.8265531995 | -0.6443202607 | 0.000000 | | 23 | -0.8265531995 | -0.6443202568 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.8177100954 au One-electron a energy: -1.8177100954 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.1758129472 au Kinetic a energy: 1.1758129472 au Kinetic b energy: 0.0000000000 au Potential energy: -2.9935230425 au Potential a energy: -2.9935230425 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.3685954716 au Two-electron aa energy: 0.3685954716 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 1.0129157283 au Hartree aa energy: 1.0129157283 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6443202568 au Exchange a energy: -0.6443202568 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.4491146238 au Nuclear repulsion: 0.6225614243 au UHF energy: -0.8265531995 au ------------------------------------------------- UHF HOMO a energy: -6.624197 eV UHF LUMO a energy: 4.505834 eV UHF HOMOa-LUMOa gap: 11.130031 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: -2.584395 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 0.88035844 0.62346122 -0.01056132 -0.12619275 -0.00000041 2 -0.00167649 0.06693951 -0.14190432 0.70444429 0.00000103 3 -0.17674494 0.11027359 1.35266930 -1.64937280 -0.00000232 4 -0.20406829 0.95474301 -1.06495613 3.51191759 0.00000435 5 -0.00000001 -0.00000011 -0.00000000 0.00000038 -0.30562043 6 -0.00000001 -0.00000011 -0.00000000 0.00000040 -0.29775140 7 -0.00387507 -0.01390730 -0.00951500 -0.01018958 -0.00000001 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-0.00000000 -0.00000000 -0.00000000 67 -0.02151222 0.00000000 -0.00000000 -0.00000001 -0.00000000 68 -0.00000000 0.12055849 0.14021273 -0.41203327 0.84690786 69 1.10943388 -0.00000051 -0.00000000 -0.00000000 -0.00000000 70 0.00000000 -1.78543471 2.47410373 0.00430739 2.57172252 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.83708438 2 -0.24343477 3 0.16558634 4 0.31927324 5 0.36956485 6 0.36956485 7 0.64867576 8 0.68027221 9 0.68027221 10 0.97187698 11 1.01978088 12 1.19868976 13 1.57458361 14 1.57458361 15 1.81013250 16 1.81013250 17 1.90706077 18 2.06869696 19 2.06869696 20 2.33076565 21 2.33076565 22 2.41426657 23 2.41426657 24 2.48642520 25 2.81393059 26 3.13703708 27 3.13709802 28 3.13709802 29 3.32253005 30 4.16779263 31 4.16779263 32 4.27832139 33 4.67472851 34 4.67472851 35 4.79982974 36 5.59028872 37 5.59028872 38 5.81148235 39 5.81148235 40 6.45742153 41 6.45742153 42 7.01688836 43 7.01688836 44 7.21858506 45 7.44363156 46 7.44363156 47 7.62694726 48 7.62694726 49 7.74189715 50 7.88690940 51 7.88690940 52 8.24728851 53 8.24728851 54 8.46975121 55 8.46975121 56 8.53514780 57 9.23803091 58 9.39125755 59 9.53433182 60 9.63918961 61 9.63918961 62 9.64080158 63 9.64080158 64 11.40549812 65 11.43454890 66 11.43454890 67 11.49245133 68 14.43965637 69 23.73417192 70 25.70438867 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.09497475 2 0.16201392 3 0.23801108 4 0.44265531 5 0.44265531 6 0.49592689 7 0.74265183 8 0.74265183 9 0.74602052 10 1.04904621 11 1.06391092 12 1.30937450 13 1.65288560 14 1.65288560 15 1.85670001 16 1.85670001 17 2.00505992 18 2.13631493 19 2.13631493 20 2.38760332 21 2.38760332 22 2.45502715 23 2.45502715 24 2.55214380 25 2.88021040 26 3.17106504 27 3.17106504 28 3.20751299 29 3.37873140 30 4.22007546 31 4.22007546 32 4.33950992 33 4.72416266 34 4.72416266 35 4.85905544 36 5.62390980 37 5.62390980 38 5.85251526 39 5.85251526 40 6.48793299 41 6.48793299 42 7.06940782 43 7.06940782 44 7.25008586 45 7.47900940 46 7.47900940 47 7.65832294 48 7.65832294 49 7.79524571 50 7.93353339 51 7.93353339 52 8.28490511 53 8.28490511 54 8.51342903 55 8.51342903 56 8.57503577 57 9.29365774 58 9.45407630 59 9.59652797 60 9.68634322 61 9.68634322 62 9.68652902 63 9.68652902 64 11.41893870 65 11.47176164 66 11.47176164 67 11.53864290 68 14.47975638 69 23.74976410 70 25.72184016 Total CPU time for UHF = 1.816 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.348 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 | 0.429229 | 11.679904 | | 2 | 0.611259 | 16.633194 | | 3 | 0.633616 | 17.241571 | | 4 | 0.633616 | 17.241571 | | 5 | 0.955883 | 26.010903 | | 6 | 0.963661 | 26.222545 | | 7 | 0.963661 | 26.222545 | | 8 | 1.027809 | 27.968101 | | 9 | 1.192532 | 32.450448 | | 10 | 1.229107 | 33.445693 | | 11 | 1.259825 | 34.281584 | | 12 | 1.259825 | 34.281584 | | 13 | 1.293714 | 35.203764 | | 14 | 1.477634 | 40.208474 | | 15 | 1.516190 | 41.257642 | | 16 | 1.532507 | 41.701648 | | 17 | 1.532507 | 41.701648 | | 18 | 1.830944 | 49.822524 | | 19 | 1.830944 | 49.822524 | | 20 | 1.861643 | 50.657898 | ------------------------------------------------------------- *** 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| -22.778226 -2.584395| 1.005059 -1.907111| 0.908718 0.948981| -21.864911 -4.394208| | 2| -6.624197 4.408623| -0.142778 -0.570425| 0.965252 0.976330| -6.762014 3.851700| | 3| 4.505834 6.476611| -0.189809 -0.872701| 0.991396 0.957952| 4.317658 5.640606| | 4| 8.687867 12.045265| -0.298506 -0.943642| 0.983337 0.963996| 8.394335 11.135598| | 5| 10.056372 12.045265| -0.631588 -0.943642| 0.976705 0.963996| 9.439497 11.135598| | 6| 10.056372 13.494858| -0.631588 -1.662234| 0.976705 0.928201| 9.439497 11.951972| | 7| 17.651367 20.208586| -0.550845 -0.751166| 0.973579 0.934327| 17.115076 19.506750| | 8| 18.511150 20.208586| -0.601533 -0.751166| 0.941304 0.934327| 17.944924 19.506750| | 9| 18.511150 20.300252| -0.601533 -1.005796| 0.941304 0.924782| 17.944924 19.370111| | 10| 26.446120 28.546001| -0.855674 -1.141838| 0.932075 0.844906| 25.648567 27.581255| | 11| 27.749651 28.950491| -0.802632 -1.406313| 0.567864 0.411546| 27.293866 28.371728| | 12| 32.618010 35.629895| -0.896755 -1.437589| 0.861422 0.773450| 31.845525 34.517992| | 13| 42.846603 44.977308| -0.963483 -1.115228| 0.867931 0.838899| 42.010366 44.041745| | 14| 42.846603 44.977308| -0.963483 -1.115228| 0.867931 0.838899| 42.010366 44.041745| | 15| 49.256214 50.523381| -0.369609 -0.375046| 0.836236 0.805084| 48.947134 50.221437| | 16| 49.256214 50.523381| -0.369609 -0.375046| 0.836236 0.805084| 48.947134 50.221437| | 17| 51.893767 54.560459| -1.576862 -2.182644| 0.753423 0.430342| 50.705722 53.621175| | 18| 56.292112 58.132090| -1.454115 -1.569536| 0.822744 0.807706| 55.095747 56.864367| | 19| 56.292112 58.132090| -1.454115 -1.569536| 0.822744 0.807706| 55.095747 56.864367| | 20| 63.423364 64.969995| -1.118748 -1.192376| 0.912832 0.877633| 62.402134 63.923527| | 21| 63.423364 64.969995| -1.118748 -1.192376| 0.912832 0.877633| 62.402134 63.923527| | 22| 65.695540 66.804692| -1.017106 -1.045042| 0.914907 0.908165| 64.764982 65.855621| | 23| 65.695540 66.804692| -1.017106 -1.045042| 0.914907 0.908165| 64.764982 65.855621| | 24| 67.659076 69.447370| -2.636415 -1.214928| 0.192575 0.344256| 67.151369 69.029124| | 25| 76.570951 78.374517| -9.248667 -6.717992| 0.066073 0.134569| 75.959866 77.470481| | 26| 85.363127 86.289075| -1.450681 -1.508110| 0.281570 0.314233| 84.954659 85.815176| | 27| 85.364785 86.289075| -1.802102 -1.508110| 0.718949 0.314233| 84.069167 85.815176| | 28| 85.364785 87.280874| -1.802102 -0.790554| 0.718949 0.175385| 84.069167 87.142223| | 29| 90.410648 91.939964| -2.232223 -3.930495| 0.430003 0.121221| 89.450785 91.463505| | 30| 113.411414 114.834102| 0.475797 0.458685| 0.222414 0.090340| 113.517238 114.875540| | 31| 113.411414 114.834102| 0.475797 0.458685| 0.222414 0.090340| 113.517238 114.875540| | 32| 116.419055 118.084080| -1.711438 -1.742935| 0.528402 0.629072| 115.514728 116.987648| | 33| 127.205842 128.551014| -1.079659 -1.135976| 0.799751 0.680458| 126.342384 127.778030| | 34| 127.205842 128.551014| -1.079659 -1.135976| 0.799751 0.680458| 126.342384 127.778030| | 35| 130.610020 132.221633| -1.195657 -1.166700| 0.738350 0.692926| 129.727207 131.413196| | 36| 152.119504 153.034381| -0.726607 -0.740915| 0.907216 0.902035| 151.460315 152.366049| | 37| 152.119504 153.034381| -0.726607 -0.740915| 0.907216 0.902035| 151.460315 152.366049| | 38| 158.138489 159.255052| -1.135041 -1.163355| 0.847016 0.839822| 157.177092 158.278041| | 39| 158.138489 159.255052| -1.135041 -1.163355| 0.847016 0.839822| 157.177092 158.278041| | 40| 175.715390 176.545649| -1.583478 -1.589440| 0.517117 0.392888| 174.896547 175.921177| | 41| 175.715390 176.545649| -1.583478 -1.589440| 0.517117 0.392888| 174.896547 175.921177| | 42| 190.939258 192.368385| 0.024420 0.801410| 0.327448 0.168361| 190.947254 192.503311| | 43| 190.939258 192.368385| 0.024420 0.801410| 0.327448 0.168361| 190.947254 192.503311| | 44| 196.427705 197.284885| -1.108586 -1.068972| 0.883378 0.855826| 195.448405 196.370030| | 45| 202.551532 203.514212| -3.347291 -2.366091| 0.120807 0.250989| 202.147156 202.920349| | 46| 202.551532 203.514212| -3.347291 -2.366091| 0.120807 0.250989| 202.147156 202.920349| | 47| 207.539806 208.393582| -1.387067 -1.288697| 0.716826 0.766449| 206.545520 207.405861| | 48| 207.539806 208.393582| -1.387067 -1.288697| 0.716826 0.766449| 206.545520 207.405861| | 49| 210.667752 212.119440| -1.779182 -1.829584| 0.817540 0.810368| 209.213200 210.636803| | 50| 214.613736 215.882440| -2.660130 -2.815658| 0.605111 0.530242| 213.004064 214.389461| | 51| 214.613736 215.882440| -2.660130 -2.815658| 0.605111 0.530242| 213.004064 214.389461| | 52| 224.420151 225.443751| -3.783800 -4.005590| 0.345835 0.236220| 223.111582 224.497552| | 53| 224.420151 225.443751| -3.783800 -4.005590| 0.345835 0.236220| 223.111582 224.497552| | 54| 230.473670 231.662204| -2.760464 -2.860867| 0.669341 0.637114| 228.625978 229.839504| | 55| 230.473670 231.662204| -2.760464 -2.860867| 0.669341 0.637114| 228.625978 229.839504| | 56| 232.253201 233.338608| 0.319025 0.539221| 0.269610 0.223077| 232.339214 233.458896| | 57| 251.379625 252.893308| -2.303658 -2.390735| 0.893067 0.887003| 249.322304 250.772719| | 58| 255.549134 257.258520| -2.997281 -2.992544| 0.603147 0.601623| 253.741333 255.458136| | 59| 259.442384 261.134827| -3.140537 -3.127099| 0.791595 0.676032| 256.956351 259.020808| | 60| 262.295709 263.578824| -3.304674 -2.191996| 0.183100 0.812439| 261.690625 261.797961| | 61| 262.295709 263.578824| -3.304674 -2.191996| 0.183100 0.812439| 261.690625 261.797961| | 62| 262.339573 263.583880| -2.101300 -0.589776| 0.790199 0.107334| 260.679129 263.520577| | 63| 262.339573 263.583880| -2.101300 -0.589776| 0.790199 0.107334| 260.679129 263.520577| | 64| 310.359412 310.725149| -0.130134 -0.500651| 0.425958 0.828269| 310.303980 310.310475| | 65| 311.149924 312.162534| -1.781871 -1.724595| 0.711190 0.716500| 309.882674 310.926861| | 66| 311.149924 312.162534| -1.781871 -1.724595| 0.711190 0.716500| 309.882674 310.926861| | 67| 312.725529 313.982466| 0.966003 1.944293| 0.249932 0.187899| 312.966964 314.347797| | 68| 392.923063 394.014240| -1.002046 -0.622217| 0.550730 0.381934| 392.371206 393.776595| | 69| 645.839714 646.263999| -1.351991 -1.358548| 0.935504 0.945252| 644.574921 644.979828| | 70| 699.452042 699.926922| -2.933692 -2.964240| 0.584326 0.581189| 697.737809 698.204138| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -4.394208 eV UG0W0 HOMO-LUMO gap : -4.394208 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -0.857906 au RPA@UG0W0 correlation energy: -0.031353 au GM@UG0W0 total energy : -0.885650 au GM@UG0W0 correlation energy: -0.059097 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.315396 | -8.582368 | | 2 | 0.022585 | 0.614560 | | 3 | 0.144780 | 3.939673 | | 4 | 0.182205 | 4.958039 | | 5 | 0.319678 | 8.698869 | | 6 | 0.319678 | 8.698869 | | 7 | 0.370447 | 10.080376 | | 8 | 0.570705 | 15.529665 | | 9 | 0.624450 | 16.992161 | | 10 | 0.624450 | 16.992161 | | 11 | 0.660869 | 17.983164 | | 12 | 0.703652 | 19.147349 | | 13 | 0.821115 | 22.343676 | | 14 | 0.821115 | 22.343676 | | 15 | 0.877477 | 23.877358 | | 16 | 0.933943 | 25.413896 | | 17 | 0.960950 | 26.148778 | | 18 | 1.155021 | 31.429728 | | 19 | 1.169334 | 31.819198 | | 20 | 1.169334 | 31.819198 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -8.582368 eV f = 0.0000 = 0.0279 ------------------------------------------------------------- 2A -> 1B = 0.984816 2A -> 3B = 0.139936 ------------------------------------------------------------- Excitation n. 2: 0.614560 eV f = 0.0000 = 1.9954 ------------------------------------------------------------- 1A -> 1B = 0.672613 1A -> 3B = 0.155892 2A -> 2B = -0.638140 2A -> 6B = -0.330989 ------------------------------------------------------------- Excitation n. 3: 3.939673 eV f = 0.0000 = 0.1501 ------------------------------------------------------------- 1A -> 1B = 0.650832 1A -> 3B = 0.180971 2A -> 2B = 0.731382 ------------------------------------------------------------- Excitation n. 4: 4.958039 eV f = 0.0000 = 0.9803 ------------------------------------------------------------- 2A -> 1B = -0.144533 2A -> 3B = 0.983614 ------------------------------------------------------------- Excitation n. 5: 8.698869 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 4B = -0.996945 ------------------------------------------------------------- Excitation n. 6: 8.698869 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 5B = -0.996945 ------------------------------------------------------------- Excitation n. 7: 10.080376 eV f = 0.0000 = 0.8698 ------------------------------------------------------------- 1A -> 1B = 0.248855 2A -> 2B = -0.233376 2A -> 6B = 0.935655 ------------------------------------------------------------- Excitation n. 8: 15.529665 eV f = 0.0000 = 0.5251 ------------------------------------------------------------- 1A -> 2B = 0.613926 1A -> 6B = 0.312314 2A -> 9B = -0.717676 ------------------------------------------------------------- Excitation n. 9: 16.992161 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.253962 2A -> 7B = 0.965813 ------------------------------------------------------------- Excitation n. 10: 16.992161 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 4B = -0.253962 2A -> 8B = -0.965813 ------------------------------------------------------------- Excitation n. 11: 17.983164 eV f = 0.0000 = 0.4949 ------------------------------------------------------------- 1A -> 2B = 0.673758 1A -> 6B = 0.247383 2A -> 9B = 0.688475 ------------------------------------------------------------- Excitation n. 12: 19.147349 eV f = 0.0000 = 1.0008 ------------------------------------------------------------- 1A -> 1B = 0.241426 1A -> 3B = -0.952864 1A -> 10B = -0.124142 ------------------------------------------------------------- Excitation n. 13: 22.343676 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.962251 2A -> 7B = 0.255936 ------------------------------------------------------------- Excitation n. 14: 22.343676 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 4B = 0.962251 2A -> 8B = -0.255936 ------------------------------------------------------------- Excitation n. 15: 23.877358 eV f = 0.0000 = 0.9869 ------------------------------------------------------------- 1A -> 2B = 0.403441 1A -> 6B = -0.868516 1A -> 12B = -0.140642 2A -> 10B = 0.217885 ------------------------------------------------------------- Excitation n. 16: 25.413896 eV f = 0.0000 = 0.9888 ------------------------------------------------------------- 1A -> 6B = 0.227644 2A -> 10B = 0.968670 ------------------------------------------------------------- Excitation n. 17: 26.148778 eV f = 0.0000 = 0.9969 ------------------------------------------------------------- 1A -> 9B = -0.207712 2A -> 11B = -0.972890 ------------------------------------------------------------- Excitation n. 18: 31.429728 eV f = 0.0000 = 0.9907 ------------------------------------------------------------- 1A -> 3B = 0.124456 1A -> 9B = 0.366848 1A -> 10B = -0.151167 2A -> 11B = -0.148382 2A -> 12B = 0.893753 ------------------------------------------------------------- Excitation n. 19: 31.819198 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 7B = -0.995572 ------------------------------------------------------------- Excitation n. 20: 31.819198 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.995572 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 = -0.8265531995 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.484 seconds Total CPU time for QuAcK = 18.814 seconds