210 significant shell pairs computed in 0.000099 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.605523 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 2.7401028819 ------------------ Nuclear repulsion energy = 0.3649498005 ------------------ 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 = 1.169 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9384297627 | -0.6957876712 | 1.000000 | | 2 | -0.9554479226 | -0.6689889598 | 0.023737 | | 3 | -0.9573933696 | -0.6592343401 | 0.008048 | | 4 | -0.9576576527 | -0.6557309899 | 0.003033 | | 5 | -0.9577008897 | -0.6544681288 | 0.001346 | | 6 | -0.9577092041 | -0.6540089239 | 0.000606 | | 7 | -0.9577109893 | -0.6538403180 | 0.000278 | | 8 | -0.9577113975 | -0.6537778257 | 0.000129 | | 9 | -0.9577114940 | -0.6537544608 | 0.000061 | | 10 | -0.9577115172 | -0.6537456559 | 0.000029 | | 11 | -0.9577115228 | -0.6537423144 | 0.000014 | | 12 | -0.9577115241 | -0.6537410383 | 0.000007 | | 13 | -0.9577115245 | -0.6537405483 | 0.000003 | | 14 | -0.9577115245 | -0.6537403593 | 0.000002 | | 15 | -0.9577115246 | -0.6537402861 | 0.000001 | | 16 | -0.9577115246 | -0.6537402577 | 0.000000 | | 17 | -0.9577115246 | -0.6537402466 | 0.000000 | | 18 | -0.9577115246 | -0.6537402422 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.6335280846 au One-electron a energy: -1.6335280846 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.1087070954 au Kinetic a energy: 1.1087070954 au Kinetic b energy: 0.0000000000 au Potential energy: -2.7422351800 au Potential a energy: -2.7422351800 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.3108667596 au Two-electron aa energy: 0.3108667596 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.9646070018 au Hartree aa energy: 0.9646070018 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6537402422 au Exchange a energy: -0.6537402422 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.3226613250 au Nuclear repulsion: 0.3649498005 au UHF energy: -0.9577115246 au ------------------------------------------------- UHF HOMO a energy: -10.381776 eV UHF LUMO a energy: 5.926373 eV UHF HOMOa-LUMOa gap: 16.308149 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: -0.151689 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 0.000003 0.000003 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.71640289 0.76305934 -0.09740173 0.02985085 0.00000000 2 0.00300364 0.00289323 -0.17347667 -0.18276219 0.00000000 3 0.03698055 0.03434943 1.72966464 1.83891583 0.00000000 4 0.09215700 0.18081090 -1.16732303 -2.39264328 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.05454203 6 0.00000000 0.00000000 0.00000000 0.00000000 0.45315741 7 0.00477283 -0.00099006 0.04830478 -0.11212175 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.19609027 9 0.00000000 0.00000000 0.00000000 0.00000000 -1.62919797 10 -0.02761711 -0.00884230 -0.17149781 0.41428231 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.10759735 12 0.00000000 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3.46863480 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 60 1.70831842 0.66953328 -1.50636673 -3.25724217 3.86120757 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63 1.92024640 0.98141577 0.35218133 -0.11498852 0.51051027 64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 68 1.92024640 0.98141577 0.35218133 -0.11498852 0.51051027 69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 70 3.37013151 1.85145426 2.09092056 -0.07610027 1.03960832 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.63027132 2 -0.38152324 3 0.21779019 4 0.27028408 5 0.39364889 6 0.39364889 7 0.55233807 8 0.61875191 9 0.61875191 10 0.92468912 11 1.11099796 12 1.17652243 13 1.63104101 14 1.69548085 15 1.69548085 16 1.92093322 17 1.92093322 18 1.92590233 19 1.92590233 20 1.96228064 21 1.96228064 22 2.20673358 23 2.20673358 24 2.27869575 25 2.58613035 26 2.73957149 27 2.73957149 28 3.03084953 29 3.07605468 30 3.73385932 31 4.39469870 32 4.39469870 33 4.48157939 34 4.50750778 35 4.50750778 36 4.87161547 37 5.63792719 38 5.63792719 39 5.78325212 40 5.78325212 41 5.99740377 42 6.00634855 43 6.00634855 44 6.08324066 45 6.08324066 46 6.36072140 47 6.36072140 48 7.16918023 49 7.16918023 50 8.06454291 51 8.06454291 52 8.20309932 53 8.20309932 54 8.20591513 55 8.20591513 56 8.25827725 57 8.59829903 58 8.59829903 59 8.90841277 60 9.18913502 61 9.55711335 62 9.67950934 63 9.67950934 64 9.74187911 65 9.74187911 66 9.85253271 67 9.88974658 68 10.38712664 69 22.54529481 70 23.64891508 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.00557446 2 0.13376098 3 0.29988254 4 0.41861378 5 0.46678513 6 0.46678513 7 0.64876011 8 0.68404239 9 0.68404239 10 0.98582106 11 1.20059980 12 1.26254186 13 1.72315171 14 1.75971829 15 1.75971829 16 1.97279623 17 1.97279623 18 1.99477673 19 1.99477673 20 2.02309132 21 2.02309132 22 2.25243537 23 2.25243537 24 2.35417600 25 2.63706313 26 2.78232941 27 2.78232941 28 3.11377683 29 3.14396563 30 3.78659209 31 4.44741596 32 4.44741596 33 4.52764068 34 4.55662369 35 4.55662369 36 4.91437616 37 5.67399166 38 5.67399166 39 5.81850357 40 5.81850357 41 6.03956284 42 6.03956284 43 6.03964250 44 6.11616707 45 6.11616707 46 6.39343054 47 6.39343054 48 7.20325135 49 7.20325135 50 8.11149437 51 8.11149437 52 8.24985573 53 8.24985573 54 8.25190168 55 8.25190168 56 8.30027226 57 8.64033217 58 8.64033217 59 8.95317238 60 9.22924822 61 9.60906295 62 9.72544933 63 9.72544933 64 9.78719416 65 9.78719416 66 9.90765917 67 9.94666454 68 10.42998520 69 22.55883994 70 23.66265450 Total CPU time for UHF = 1.518 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.163 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 | 0.612242 | 16.659949 | | 2 | 0.680622 | 18.520657 | | 3 | 0.796918 | 21.685233 | | 4 | 0.796918 | 21.685233 | | 5 | 0.875410 | 23.821106 | | 6 | 0.920555 | 25.049571 | | 7 | 0.987896 | 26.882012 | | 8 | 1.013982 | 27.591850 | | 9 | 1.013982 | 27.591850 | | 10 | 1.096376 | 29.833924 | | 11 | 1.096376 | 29.833924 | | 12 | 1.215998 | 33.089002 | | 13 | 1.273017 | 34.640566 | | 14 | 1.273017 | 34.640566 | | 15 | 1.348114 | 36.684051 | | 16 | 1.518181 | 41.311808 | | 17 | 1.580652 | 43.011742 | | 18 | 1.587651 | 43.202171 | | 19 | 1.789697 | 48.700138 | | 20 | 1.839066 | 50.043523 | ------------------------------------------------------------- *** 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| -17.150556 -0.151689| 0.354692 -1.145173| 0.949026 0.973519| -16.813945 -1.266537| | 2| -10.381776 3.639822| -0.028511 -0.618933| 0.965138 0.985119| -10.409293 3.030099| | 3| 5.926373 8.160220| -0.164620 -0.881741| 0.994039 0.971791| 5.762734 7.303352| | 4| 7.354804 11.391061| -0.152300 -1.359714| 0.993674 0.954162| 7.203468 10.093673| | 5| 10.711732 12.701870| -0.424439 -0.737993| 0.986079 0.975034| 10.293202 11.982302| | 6| 10.711732 12.701870| -0.424439 -0.737993| 0.986079 0.975034| 10.293202 11.982302| | 7| 15.029885 17.653662| -0.479362 -0.879006| 0.985007 0.941151| 14.557710 16.826384| | 8| 16.837097 18.613741| -0.388286 -0.767053| 0.986672 0.936162| 16.453987 17.895656| | 9| 16.837097 18.613741| -0.388286 -0.767053| 0.986672 0.936162| 16.453987 17.895656| | 10| 25.162073 26.825557| -0.682984 -0.510637| 0.833933 0.382550| 24.592510 26.630213| | 11| 30.231794 32.669985| -0.479195 -0.557413| 0.466628 0.408088| 30.008189 32.442511| | 12| 32.014806 34.355514| -1.410601 -2.817557| 0.266213 0.206704| 31.639286 33.773114| | 13| 44.382887 46.889346| -0.699819 -0.753782| 0.821434 0.562310| 43.808031 46.465487| | 14| 46.136384 47.884374| -0.975742 -0.659963| 0.634567 0.368348| 45.517210 47.641278| | 15| 46.136384 47.884374| -0.975742 -0.659963| 0.634567 0.368348| 45.517210 47.641278| | 16| 52.271255 53.682520| -0.811964 0.669869| 0.373215 0.251150| 51.968218 53.850757| | 17| 52.271255 53.682520| -0.811964 0.669869| 0.373215 0.251150| 51.968218 53.850757| | 18| 52.406472 54.280640| 0.112494 -1.577858| 0.563918 0.277298| 52.469909 53.843103| | 19| 52.406472 54.280640| 0.112494 -1.577858| 0.563918 0.277298| 52.469909 53.843103| | 20| 53.396376 55.051119| -0.530155 -0.643414| 0.896753 0.890137| 52.920958 54.478392| | 21| 53.396376 55.051119| -0.530155 -0.643414| 0.896753 0.890137| 52.920958 54.478392| | 22| 60.048279 61.291888| -0.772065 -0.982919| 0.940394 0.880987| 59.322234 60.425950| | 23| 60.048279 61.291888| -0.772065 -0.982919| 0.940394 0.880987| 59.322234 60.425950| | 24| 62.006470 64.060392| -0.365713 -1.156189| 0.175360 0.414285| 61.942338 63.581401| | 25| 70.372191 71.758143| -1.060086 -0.866329| 0.823747 0.629863| 69.498949 71.212475| | 26| 74.547537 75.711040| -1.639943 -1.443281| 0.750914 0.592019| 73.316081 74.856590| | 27| 74.547537 75.711040| -1.639943 -1.443281| 0.750914 0.592019| 73.316081 74.856590| | 28| 82.473617 84.730183| 0.239620 -1.487610| 0.163166 0.041518| 82.512714 84.668421| | 29| 83.703711 85.551663| 1.924417 2.061119| 0.343675 0.307544| 84.365085 86.185547| | 30| 101.603487 103.038419| 0.074845 0.495469| 0.494803 0.310280| 101.640521 103.192153| | 31| 119.585843 121.020352| -0.522372 -0.554289| 0.763997 0.696198| 119.186752 120.634457| | 32| 119.585843 121.020352| -0.522372 -0.554289| 0.763997 0.696198| 119.186752 120.634457| | 33| 121.949987 123.203378| -0.317756 -0.151785| 0.761751 0.602080| 121.707936 123.111991| | 34| 122.655534 123.992046| -0.791700 -0.971428| 0.703627 0.789478| 122.098473 123.225125| | 35| 122.655534 123.992046| -0.791700 -0.971428| 0.703627 0.789478| 122.098473 123.225125| | 36| 132.563409 133.726987| -0.641673 -1.021968| 0.391349 0.665327| 132.312291 133.047044| | 37| 153.415813 154.397177| -1.378530 -0.968780| 0.436293 0.635207| 152.814371 153.781802| | 38| 153.415813 154.397177| -1.378530 -0.968780| 0.436293 0.635207| 152.814371 153.781802| | 39| 157.370306 158.329547| -0.555535 -0.599170| 0.907422 0.930900| 156.866202 157.771780| | 40| 157.370306 158.329547| -0.555535 -0.599170| 0.907422 0.930900| 156.866202 157.771780| | 41| 163.197669 164.344876| -0.617294 -0.858452| 0.786801 0.954390| 162.711981 163.525577| | 42| 163.441069 164.344876| -0.818517 -0.858452| 0.956719 0.954390| 162.657979 163.525577| | 43| 163.441069 164.347044| -0.818517 -0.551286| 0.956719 0.855967| 162.657979 163.875160| | 44| 165.533410 166.429383| -0.885882 -0.932299| 0.953544 0.950150| 164.688683 165.543559| | 45| 165.533410 166.429383| -0.885882 -0.932299| 0.953544 0.950150| 164.688683 165.543559| | 46| 173.084045 173.974107| -0.153419 -2.486729| 0.189171 0.198098| 173.055023 173.481490| | 47| 173.084045 173.974107| -0.153419 -2.486729| 0.189171 0.198098| 173.055023 173.481490| | 48| 195.083331 196.010453| 0.455983 0.851557| 0.139899 0.114283| 195.147123 196.107772| | 49| 195.083331 196.010453| 0.455983 0.851557| 0.139899 0.114283| 195.147123 196.107772| | 50| 219.447390 220.725005| -2.375980 -2.882983| 0.474317 0.366826| 218.320423 219.667450| | 51| 219.447390 220.725005| -2.375980 -2.882983| 0.474317 0.366826| 218.320423 219.667450| | 52| 223.217702 224.490009| -0.548028 -0.948242| 0.308958 0.385219| 223.048384 224.124728| | 53| 223.217702 224.490009| -0.548028 -0.948242| 0.308958 0.385219| 223.048384 224.124728| | 54| 223.294324 224.545682| -2.220431 -2.435458| 0.676645 0.553574| 221.791880 223.197475| | 55| 223.294324 224.545682| -2.220431 -2.435458| 0.676645 0.553574| 221.791880 223.197475| | 56| 224.719170 225.861913| -2.182734 0.850146| 0.093469 0.262553| 224.515152 226.085121| | 57| 233.971634 235.115414| -0.301203 -1.007189| 0.160207 0.113944| 233.923379 235.000651| | 58| 233.971634 235.115414| -0.301203 -1.007189| 0.160207 0.113944| 233.923379 235.000651| | 59| 242.410259 243.628230| -1.788189 -2.075782| 0.680094 0.432128| 241.194122 242.731227| | 60| 250.049100 251.140636| -2.848635 -2.332834| 0.184995 0.512618| 249.522118 249.944783| | 61| 260.062301 261.475921| -1.928984 -1.882400| 0.777090 0.670744| 258.563306 260.213313| | 62| 263.392865 264.642956| -1.738286 -1.817883| 0.883292 0.878534| 261.857451 263.045883| | 63| 263.392865 264.642956| -1.738286 -1.817883| 0.883292 0.878534| 261.857451 263.045883| | 64| 265.090033 266.323118| -1.914664 -1.996998| 0.850261 0.835109| 263.462068 264.655408| | 65| 265.090033 266.323118| -1.914664 -1.996998| 0.850261 0.835109| 263.462068 264.655408| | 66| 268.101071 269.601138| -1.721166 -2.566805| 0.224017 0.269591| 267.715501 268.909149| | 67| 269.113712 270.662528| -2.294045 -2.513230| 0.736899 0.775206| 267.423231 268.714256| | 68| 282.648113 283.814353| -3.348599 -3.218813| 0.443070 0.464694| 281.164450 282.318589| | 69| 613.488720 613.857302| -0.924924 -0.927770| 0.968677 0.968465| 612.592767 612.958789| | 70| 643.519757 643.893626| -0.018654 -0.012227| 0.694677 0.692125| 643.506799 643.885163| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -1.266537 eV UG0W0 HOMO-LUMO gap : -1.266537 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -0.987970 au RPA@UG0W0 correlation energy: -0.030258 au GM@UG0W0 total energy : -1.015413 au GM@UG0W0 correlation energy: -0.057702 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.088911 | -2.419383 | | 2 | 0.025777 | 0.701429 | | 3 | 0.247402 | 6.732155 | | 4 | 0.341132 | 9.282670 | | 5 | 0.401281 | 10.919421 | | 6 | 0.423678 | 11.528866 | | 7 | 0.466339 | 12.689719 | | 8 | 0.466339 | 12.689719 | | 9 | 0.599320 | 16.308327 | | 10 | 0.619306 | 16.852180 | | 11 | 0.619306 | 16.852180 | | 12 | 0.649597 | 17.676430 | | 13 | 0.681950 | 18.556806 | | 14 | 0.771856 | 21.003283 | | 15 | 0.771856 | 21.003283 | | 16 | 0.856154 | 23.297137 | | 17 | 0.943744 | 25.680595 | | 18 | 0.943744 | 25.680595 | | 19 | 1.051803 | 28.621018 | | 20 | 1.185095 | 32.248071 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -2.419383 eV f = 0.0000 = 0.0167 ------------------------------------------------------------- 1A -> 2B = 0.192179 1A -> 4B = 0.168740 2A -> 1B = -0.931218 2A -> 3B = 0.248408 ------------------------------------------------------------- Excitation n. 2: 0.701429 eV f = 0.0000 = 1.9963 ------------------------------------------------------------- 1A -> 1B = -0.677913 1A -> 3B = 0.225921 2A -> 2B = 0.586370 2A -> 4B = 0.369501 ------------------------------------------------------------- Excitation n. 3: 6.732155 eV f = 0.0000 = 0.1663 ------------------------------------------------------------- 1A -> 1B = 0.627343 1A -> 3B = -0.182050 2A -> 2B = 0.745589 ------------------------------------------------------------- Excitation n. 4: 9.282670 eV f = 0.0000 = 0.8864 ------------------------------------------------------------- 1A -> 2B = 0.216825 1A -> 4B = 0.267085 2A -> 1B = 0.334260 2A -> 3B = 0.869473 ------------------------------------------------------------- Excitation n. 5: 10.919421 eV f = 0.0000 = 0.2258 ------------------------------------------------------------- 1A -> 2B = 0.849966 1A -> 4B = 0.266705 2A -> 1B = 0.138190 2A -> 3B = -0.353041 2A -> 7B = -0.247270 ------------------------------------------------------------- Excitation n. 6: 11.528866 eV f = 0.0000 = 0.9026 ------------------------------------------------------------- 1A -> 1B = -0.318976 1A -> 3B = -0.264009 2A -> 2B = 0.290416 2A -> 4B = -0.853043 ------------------------------------------------------------- Excitation n. 7: 12.689719 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.131506 2A -> 5B = -0.726287 2A -> 6B = 0.665800 ------------------------------------------------------------- Excitation n. 8: 12.689719 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = -0.131506 2A -> 5B = -0.665800 2A -> 6B = -0.726287 ------------------------------------------------------------- Excitation n. 9: 16.308327 eV f = 0.0000 = 0.9726 ------------------------------------------------------------- 1A -> 1B = 0.209375 1A -> 3B = 0.903612 1A -> 7B = 0.111134 2A -> 4B = -0.330632 ------------------------------------------------------------- Excitation n. 10: 16.852180 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.738365 2A -> 8B = 0.659087 2A -> 9B = -0.115799 ------------------------------------------------------------- Excitation n. 11: 16.852180 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.738365 2A -> 8B = 0.115799 2A -> 9B = 0.659087 ------------------------------------------------------------- Excitation n. 12: 17.676430 eV f = 0.0000 = 0.9802 ------------------------------------------------------------- 1A -> 2B = -0.355330 1A -> 4B = 0.279674 2A -> 7B = -0.884199 ------------------------------------------------------------- Excitation n. 13: 18.556806 eV f = 0.0000 = 0.9042 ------------------------------------------------------------- 1A -> 2B = -0.258956 1A -> 4B = 0.850105 1A -> 10B = -0.116667 2A -> 3B = -0.221167 2A -> 7B = 0.370319 ------------------------------------------------------------- Excitation n. 14: 21.003283 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.659705 1A -> 6B = 0.118154 2A -> 8B = -0.739494 ------------------------------------------------------------- Excitation n. 15: 21.003283 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.118154 1A -> 6B = 0.659705 2A -> 9B = -0.739494 ------------------------------------------------------------- Excitation n. 16: 23.297137 eV f = 0.0000 = 0.9731 ------------------------------------------------------------- 1A -> 3B = -0.121026 1A -> 7B = 0.908183 2A -> 10B = -0.380678 ------------------------------------------------------------- Excitation n. 17: 25.680595 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.918595 1A -> 9B = 0.352305 2A -> 5B = -0.159175 ------------------------------------------------------------- Excitation n. 18: 25.680595 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.352305 1A -> 9B = 0.918595 2A -> 6B = -0.159175 ------------------------------------------------------------- Excitation n. 19: 28.621018 eV f = 0.0000 = 1.0001 ------------------------------------------------------------- 1A -> 7B = -0.376079 2A -> 10B = -0.910757 ------------------------------------------------------------- Excitation n. 20: 32.248071 eV f = 0.0000 = 0.9962 ------------------------------------------------------------- 1A -> 4B = -0.129550 1A -> 10B = -0.290301 1A -> 12B = 0.261475 2A -> 11B = -0.904435 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 = -0.9577115246 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.564 seconds Total CPU time for QuAcK = 18.416 seconds