210 significant shell pairs computed in 0.000103 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.564014 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 3.3070207196 ------------------ Nuclear repulsion energy = 0.3023869775 ------------------ 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 = 1.249 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9633340226 | -0.6710198682 | 1.000000 | | 2 | -0.9780474579 | -0.6555556530 | 0.024686 | | 3 | -0.9797968738 | -0.6494769681 | 0.008943 | | 4 | -0.9800288041 | -0.6472088140 | 0.003334 | | 5 | -0.9800632333 | -0.6463695415 | 0.001284 | | 6 | -0.9800689250 | -0.6460585394 | 0.000511 | | 7 | -0.9800699549 | -0.6459428866 | 0.000210 | | 8 | -0.9800701541 | -0.6458997171 | 0.000089 | | 9 | -0.9800701944 | -0.6458835467 | 0.000039 | | 10 | -0.9800702027 | -0.6458774704 | 0.000017 | | 11 | -0.9800702045 | -0.6458751806 | 0.000008 | | 12 | -0.9800702049 | -0.6458743156 | 0.000004 | | 13 | -0.9800702049 | -0.6458739880 | 0.000002 | | 14 | -0.9800702050 | -0.6458738638 | 0.000001 | | 15 | -0.9800702050 | -0.6458738166 | 0.000000 | | 16 | -0.9800702050 | -0.6458737986 | 0.000000 | | 17 | -0.9800702050 | -0.6458737917 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.5591585624 au One-electron a energy: -1.5591585624 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0694363856 au Kinetic a energy: 1.0694363856 au Kinetic b energy: 0.0000000000 au Potential energy: -2.6285949480 au Potential a energy: -2.6285949480 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.2767013799 au Two-electron aa energy: 0.2767013799 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.9225751716 au Hartree aa energy: 0.9225751716 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6458737917 au Exchange a energy: -0.6458737917 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.2824571825 au Nuclear repulsion: 0.3023869775 au UHF energy: -0.9800702050 au ------------------------------------------------- UHF HOMO a energy: -11.481494 eV UHF LUMO a energy: 6.277669 eV UHF HOMOa-LUMOa gap: 17.759163 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.220195 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 -0.000002 0.000002 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.69719710 -0.76459557 0.09152252 -0.01326973 0.00000000 2 -0.00446013 0.00067586 0.17548157 -0.19061093 0.00000000 3 -0.01696382 -0.01528251 -1.82612376 1.86178471 0.00000000 4 -0.06128643 -0.08915482 1.21471800 -2.13054162 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.07070431 6 0.00000000 0.00000000 0.00000000 0.00000000 0.46913519 7 -0.00354244 0.00033505 -0.06836544 -0.07742129 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.25438280 9 0.00000000 0.00000000 0.00000000 0.00000000 -1.68787345 10 0.01821465 0.00573411 0.24440493 0.28774706 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.14076047 12 0.00000000 0.00000000 0.00000000 0.00000000 0.93396986 13 0.00237681 0.00995323 -0.12915219 -0.11851224 0.00000000 14 0.00050431 -0.00054212 0.01698358 -0.01479114 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00010606 17 0.00050431 -0.00054212 0.01698358 -0.01479114 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00070372 19 0.00053468 -0.00038037 0.01484412 -0.01681341 0.00000000 20 0.00015922 -0.00114991 0.18887026 -0.19318087 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00037268 23 0.00015922 -0.00114991 0.18887026 -0.19318087 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00247276 25 0.00314325 0.00032978 0.21004698 -0.18253797 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 0.10320717 27 0.00000000 0.00000000 0.00000000 0.00000000 0.30625064 28 -0.00292505 -0.00046207 -0.04328520 -0.05267093 0.00000000 29 0.00000000 0.00000000 0.00000000 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0.00308323 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 -0.06909929 -1.07804981 3.23032835 -3.61710115 61 2.40380948 0.00000000 0.00000000 0.00000000 0.00000000 62 1.28664637 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 -1.64232239 -1.42275795 0.04260704 -0.34962863 64 1.07501628 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 1.04864724 0.00000000 0.00000000 0.00000000 0.00000000 67 2.87702874 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 -1.64232239 -1.42275795 0.04260704 -0.34962863 69 1.25508626 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 -3.76266029 -2.48949220 0.21425893 -0.51590219 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.58381868 2 -0.42193713 3 0.23070007 4 0.26235843 5 0.40381641 6 0.40381641 7 0.49843482 8 0.58557383 9 0.58557383 10 0.86333337 11 1.12318553 12 1.17644213 13 1.58455510 14 1.77493343 15 1.77493343 16 1.87236577 17 1.87236577 18 1.87515833 19 1.87515833 20 1.99781284 21 1.99781284 22 2.10803181 23 2.13346372 24 2.13346372 25 2.30934048 26 2.49340696 27 2.49340696 28 3.01628044 29 3.06802209 30 3.27910218 31 4.37122671 32 4.37122671 33 4.50679007 34 4.50679007 35 4.55848731 36 4.71142325 37 5.85776406 38 5.85776406 39 5.92072039 40 5.99117062 41 5.99117062 42 6.04872670 43 6.04872670 44 6.05895842 45 6.05895842 46 6.11576656 47 6.11576656 48 6.37114314 49 6.37114314 50 7.00292654 51 8.05371505 52 8.05371505 53 8.08300133 54 8.08300133 55 8.16923631 56 8.16923631 57 8.38126701 58 8.45164952 59 8.45164952 60 9.16884508 61 9.61975695 62 9.69736276 63 9.69736276 64 9.72121009 65 9.73300219 66 9.73300219 67 9.96258222 68 9.97136452 69 22.71675387 70 23.18553577 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.00809201 2 0.11780302 3 0.31752746 4 0.39286283 5 0.47454528 6 0.47454528 7 0.59642973 8 0.65223357 9 0.65223357 10 0.92481640 11 1.22415306 12 1.26028583 13 1.65546890 14 1.83515230 15 1.83515230 16 1.93237203 17 1.93237203 18 1.94687130 19 1.94687130 20 2.04394305 21 2.04394305 22 2.17909572 23 2.17909572 24 2.18387885 25 2.36347565 26 2.53720513 27 2.53720513 28 3.09482214 29 3.12666823 30 3.34079139 31 4.42281910 32 4.42281910 33 4.55554632 34 4.55554632 35 4.61291698 36 4.75379659 37 5.89226911 38 5.89226911 39 5.95404017 40 6.02458051 41 6.02458051 42 6.08148069 43 6.08148069 44 6.09164431 45 6.09164431 46 6.14832077 47 6.14832077 48 6.40385494 49 6.40385494 50 7.03984146 51 8.10022827 52 8.10022827 53 8.12920135 54 8.12920135 55 8.21482027 56 8.21482027 57 8.42599012 58 8.49517955 59 8.49517955 60 9.21133514 61 9.68399578 62 9.74244482 63 9.74244482 64 9.77015195 65 9.77751876 66 9.77751876 67 10.00651479 68 10.02375516 69 22.72962815 70 23.19874747 Total CPU time for UHF = 1.368 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.021 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 | 0.666735 | 18.142780 | | 2 | 0.707861 | 19.261879 | | 3 | 0.842489 | 22.925306 | | 4 | 0.847763 | 23.068812 | | 5 | 0.847763 | 23.068812 | | 6 | 0.866223 | 23.571129 | | 7 | 0.968003 | 26.340698 | | 8 | 1.000303 | 27.219629 | | 9 | 1.000303 | 27.219629 | | 10 | 1.076656 | 29.297304 | | 11 | 1.076656 | 29.297304 | | 12 | 1.122454 | 30.543527 | | 13 | 1.196700 | 32.563862 | | 14 | 1.196700 | 32.563862 | | 15 | 1.324390 | 36.038481 | | 16 | 1.469180 | 39.978432 | | 17 | 1.584154 | 43.107027 | | 18 | 1.623976 | 44.190629 | | 19 | 1.757857 | 47.833715 | | 20 | 1.796390 | 48.882251 | ------------------------------------------------------------- *** 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| -15.886515 0.220195| 0.221877 -0.990979| 0.956010 0.977330| -15.674398 -0.748319| | 2| -11.481494 3.205583| -0.011879 -0.696830| 0.965139 0.983617| -11.492959 2.520170| | 3| 6.277669 8.640362| -0.157052 -0.861147| 0.994315 0.973622| 6.121509 7.801931| | 4| 7.139136 10.690342| -0.140450 -1.230566| 0.994468 0.961282| 6.999463 9.507421| | 5| 10.988404 12.913035| -0.373549 -0.674383| 0.987803 0.976882| 10.619411 12.254242| | 6| 10.988404 12.913035| -0.373549 -0.674383| 0.987803 0.976882| 10.619411 12.254242| | 7| 13.563102 16.229680| -0.469712 -0.848661| 0.985412 0.969227| 13.100242 15.407135| | 8| 15.934276 17.748180| -0.371355 -0.700086| 0.987817 0.965578| 15.567444 17.072191| | 9| 15.934276 17.748180| -0.371355 -0.700086| 0.987817 0.965578| 15.567444 17.072191| | 10| 23.492498 25.165536| -0.550908 -0.842970| 0.952664 0.824301| 22.967668 24.470675| | 11| 30.563435 33.310902| -1.453701 -1.602196| 0.242095 0.538714| 30.211501 32.447776| | 12| 32.012621 34.294124| -0.950144 -0.458631| 0.622756 0.281683| 31.420913 34.164935| | 13| 43.117940 45.047603| -0.498756 0.183247| 0.531869 0.233304| 42.852668 45.090356| | 14| 48.298399 49.937038| -0.459560 -0.387068| 0.774354 0.654813| 47.942537 49.683580| | 15| 48.298399 49.937038| -0.459560 -0.387068| 0.774354 0.654813| 47.942537 49.683580| | 16| 50.949668 52.582521| -0.339949 -0.494627| 0.885455 0.879376| 50.648658 52.147558| | 17| 50.949668 52.582521| -0.339949 -0.494627| 0.885455 0.879376| 50.648658 52.147558| | 18| 51.025657 52.977066| -0.955748 -1.222198| 0.425910 0.387531| 50.618594 52.503427| | 19| 51.025657 52.977066| -0.955748 -1.222198| 0.425910 0.387531| 50.618594 52.503427| | 20| 54.363256 55.618523| -0.462631 -0.551136| 0.934669 0.926972| 53.930849 55.107635| | 21| 54.363256 55.618523| -0.462631 -0.551136| 0.934669 0.926972| 53.930849 55.107635| | 22| 57.362467 59.296215| 0.109366 -0.769793| 0.278348 0.938503| 57.392909 58.573761| | 23| 58.054505 59.296215| -0.653859 -0.769793| 0.946171 0.938503| 57.435842 58.573761| | 24| 58.054505 59.426370| -0.653859 -1.482416| 0.946171 0.064865| 57.435842 59.330213| | 25| 62.840355 64.313448| -0.840897 -0.486475| 0.645383 0.345806| 62.297655 64.145222| | 26| 67.849059 69.040868| -1.219749 -1.100664| 0.804599 0.489051| 66.867650 68.502587| | 27| 67.849059 69.040868| -1.219749 -1.100664| 0.804599 0.489051| 66.867650 68.502587| | 28| 82.077172 84.214400| 0.452811 0.560038| 0.385447 0.330558| 82.251706 84.399525| | 29| 83.485133 85.080976| -0.477501 -2.005428| 0.204165 0.068134| 83.387644 84.944338| | 30| 89.228915 90.907564| 12.918464 7.872975| 0.018744 0.029685| 89.471055 91.141277| | 31| 118.947137 120.351038| -0.618608 -0.657513| 0.828086 0.802556| 118.434877 119.823347| | 32| 118.947137 120.351038| -0.618608 -0.657513| 0.828086 0.802556| 118.434877 119.823347| | 33| 122.636004 123.962729| -0.807778 -0.849092| 0.772202 0.801862| 122.012237 123.281874| | 34| 122.636004 123.962729| -0.807778 -0.849092| 0.772202 0.801862| 122.012237 123.281874| | 35| 124.042758 125.523865| -0.351749 -0.339801| 0.583158 0.432908| 123.837633 125.376762| | 36| 128.204357 129.357394| -0.680528 -0.894563| 0.823922 0.463555| 127.643655 128.942715| | 37| 159.397879 160.336809| -0.249157 -0.205684| 0.870524 0.814867| 159.180982 160.169204| | 38| 159.397879 160.336809| -0.249157 -0.205684| 0.870524 0.814867| 159.180982 160.169204| | 39| 161.111008 162.017685| -0.328478 -0.011154| 0.687936 0.683413| 160.885036 162.010063| | 40| 163.028057 163.937186| -0.834831 -0.817714| 0.833474 0.903835| 162.332247 163.198107| | 41| 163.028057 163.937186| -0.834831 -0.817714| 0.833474 0.903835| 162.332247 163.198107| | 42| 164.594237 165.485519| -0.807204 -0.848260| 0.958847 0.956494| 163.820252 164.674163| | 43| 164.594237 165.485519| -0.807204 -0.848260| 0.958847 0.956494| 163.820252 164.674163| | 44| 164.872657 165.762085| -0.815908 -0.857424| 0.958193 0.955767| 164.090859 164.942587| | 45| 164.872657 165.762085| -0.815908 -0.857424| 0.958193 0.955767| 164.090859 164.942587| | 46| 166.418485 167.304330| -0.831402 -0.870783| 0.946863 0.942555| 165.631261 166.483569| | 47| 166.418485 167.304330| -0.831402 -0.870783| 0.946863 0.942555| 165.631261 166.483569| | 48| 173.367635 174.257769| -1.417586 -1.344017| 0.736721 0.824085| 172.323270 173.150184| | 49| 173.367635 174.257769| -1.417586 -1.344017| 0.736721 0.824085| 172.323270 173.150184| | 50| 190.559337 191.563843| 0.027382 0.045404| 0.554126 0.490951| 190.574511 191.586134| | 51| 219.152749 220.418438| -2.784204 -4.138734| 0.249212 0.084754| 218.458893 220.067665| | 52| 219.152749 220.418438| -2.784204 -4.138734| 0.249212 0.084754| 218.458893 220.067665| | 53| 219.949669 221.206836| -2.198458 -2.311511| 0.838654 0.818642| 218.105924 219.314536| | 54| 219.949669 221.206836| -2.198458 -2.311511| 0.838654 0.818642| 218.105924 219.314536| | 55| 222.296243 223.536645| -2.377231 -2.508421| 0.803966 0.786508| 220.385030 221.563753| | 56| 222.296243 223.536645| -2.377231 -2.508421| 0.803966 0.786508| 220.385030 221.563753| | 57| 228.065892 229.282870| -1.596938 -1.724606| 0.542838 0.582455| 227.199013 228.278365| | 58| 229.981098 231.165610| -2.810238 -3.685800| 0.333757 0.240260| 229.043162 230.280061| | 59| 229.981098 231.165610| -2.810238 -3.685800| 0.333757 0.240260| 229.043162 230.280061| | 60| 249.496983 250.653196| -3.906260 -3.638714| 0.317433 0.396902| 248.257007 249.208983| | 61| 261.766920 263.514947| -3.328290 -2.631674| 0.276673 0.457289| 260.846073 262.311511| | 62| 263.878681 265.105427| -1.686408 -1.762604| 0.911698 0.907389| 262.341187 263.506059| | 63| 263.878681 265.105427| -1.686408 -1.762604| 0.911698 0.907389| 262.341187 263.506059| | 64| 264.527600 265.859376| -2.010140 -2.057339| 0.901576 0.898300| 262.715307 264.011268| | 65| 264.848480 266.059837| -2.003079 -2.103798| 0.524149 0.483453| 263.798567 265.042749| | 66| 264.848480 266.059837| -2.003079 -2.103798| 0.524149 0.483453| 263.798567 265.042749| | 67| 271.095670 272.291137| -1.938834 -2.021947| 0.891938 0.885120| 269.366351 270.501471| | 68| 271.334649 272.760271| -0.957126 -1.957166| 0.124062 0.285516| 271.215906 272.201468| | 69| 618.154359 618.504686| -0.940835 -0.944198| 0.969636 0.969424| 617.242092 617.589357| | 70| 630.910564 631.270072| -1.493085 -1.488987| 0.913745 0.906366| 629.546265 629.920505| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -0.748319 eV UG0W0 HOMO-LUMO gap : -0.748319 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.009608 au RPA@UG0W0 correlation energy: -0.029538 au GM@UG0W0 total energy : -1.036505 au GM@UG0W0 correlation energy: -0.056435 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.033763 | -0.918735 | | 2 | 0.025357 | 0.690009 | | 3 | 0.274026 | 7.456631 | | 4 | 0.342315 | 9.314858 | | 5 | 0.407356 | 11.084713 | | 6 | 0.437185 | 11.896400 | | 7 | 0.515326 | 14.022730 | | 8 | 0.515326 | 14.022730 | | 9 | 0.597765 | 16.266004 | | 10 | 0.606675 | 16.508480 | | 11 | 0.606675 | 16.508480 | | 12 | 0.629132 | 17.119557 | | 13 | 0.653341 | 17.778309 | | 14 | 0.769478 | 20.938557 | | 15 | 0.785264 | 21.368118 | | 16 | 0.785264 | 21.368118 | | 17 | 0.889168 | 24.195506 | | 18 | 0.889168 | 24.195506 | | 19 | 1.014854 | 27.615590 | | 20 | 1.145997 | 31.184162 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -0.918735 eV f = 0.0000 = 0.0120 ------------------------------------------------------------- 1A -> 2B = 0.291623 1A -> 4B = 0.209622 2A -> 1B = -0.890971 2A -> 3B = -0.262856 ------------------------------------------------------------- Excitation n. 2: 0.690009 eV f = 0.0000 = 1.9963 ------------------------------------------------------------- 1A -> 1B = 0.674389 1A -> 3B = 0.236153 2A -> 2B = -0.598128 2A -> 4B = -0.348773 ------------------------------------------------------------- Excitation n. 3: 7.456631 eV f = 0.0000 = 0.1564 ------------------------------------------------------------- 1A -> 1B = 0.648775 1A -> 3B = 0.149305 1A -> 7B = 0.117914 2A -> 2B = 0.730431 ------------------------------------------------------------- Excitation n. 4: 9.314858 eV f = 0.0000 = 0.2639 ------------------------------------------------------------- 1A -> 2B = 0.746051 1A -> 4B = 0.349846 2A -> 1B = 0.433945 2A -> 3B = -0.309163 2A -> 7B = 0.170389 ------------------------------------------------------------- Excitation n. 5: 11.084713 eV f = 0.0000 = 0.8652 ------------------------------------------------------------- 1A -> 2B = 0.464445 1A -> 4B = -0.131570 2A -> 1B = -0.129560 2A -> 3B = 0.847816 2A -> 7B = 0.148688 ------------------------------------------------------------- Excitation n. 6: 11.896400 eV f = 0.0000 = 0.9505 ------------------------------------------------------------- 1A -> 1B = 0.312756 1A -> 3B = -0.401699 2A -> 2B = -0.291871 2A -> 4B = 0.797377 ------------------------------------------------------------- Excitation n. 7: 14.022730 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.159530 1A -> 9B = 0.177789 2A -> 5B = 0.278518 2A -> 6B = -0.928395 ------------------------------------------------------------- Excitation n. 8: 14.022730 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.177789 1A -> 9B = -0.159530 2A -> 5B = -0.928395 2A -> 6B = -0.278518 ------------------------------------------------------------- Excitation n. 9: 16.266004 eV f = 0.0000 = 0.9515 ------------------------------------------------------------- 1A -> 1B = 0.159579 1A -> 3B = -0.852983 1A -> 7B = -0.145316 2A -> 2B = 0.114411 2A -> 4B = -0.456018 ------------------------------------------------------------- Excitation n. 10: 16.508480 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.516002 1A -> 6B = -0.593925 2A -> 8B = 0.604391 2A -> 9B = -0.102062 ------------------------------------------------------------- Excitation n. 11: 16.508480 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.593925 1A -> 6B = 0.516002 2A -> 8B = -0.102062 2A -> 9B = -0.604391 ------------------------------------------------------------- Excitation n. 12: 17.119557 eV f = 0.0000 = 0.9999 ------------------------------------------------------------- 1A -> 2B = -0.367201 1A -> 4B = 0.557315 2A -> 3B = 0.164667 2A -> 7B = 0.716243 ------------------------------------------------------------- Excitation n. 13: 17.778309 eV f = 0.0000 = 0.8732 ------------------------------------------------------------- 1A -> 4B = 0.692048 1A -> 10B = 0.160628 2A -> 3B = 0.283210 2A -> 7B = -0.635398 ------------------------------------------------------------- Excitation n. 14: 20.938557 eV f = 0.0000 = 0.9574 ------------------------------------------------------------- 1A -> 3B = -0.142778 1A -> 7B = 0.920498 2A -> 2B = -0.100036 2A -> 10B = -0.328675 ------------------------------------------------------------- Excitation n. 15: 21.368118 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.614134 2A -> 8B = 0.438764 2A -> 9B = -0.653875 ------------------------------------------------------------- Excitation n. 16: 21.368118 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.614134 2A -> 8B = 0.653875 2A -> 9B = 0.438764 ------------------------------------------------------------- Excitation n. 17: 24.195506 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.931361 1A -> 9B = -0.264155 2A -> 6B = -0.232713 ------------------------------------------------------------- Excitation n. 18: 24.195506 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.264155 1A -> 9B = -0.931361 2A -> 5B = 0.232713 ------------------------------------------------------------- Excitation n. 19: 27.615590 eV f = 0.0000 = 0.9997 ------------------------------------------------------------- 1A -> 7B = -0.322117 1A -> 11B = -0.114664 2A -> 10B = -0.930765 ------------------------------------------------------------- Excitation n. 20: 31.184162 eV f = 0.0000 = 0.9990 ------------------------------------------------------------- 1A -> 4B = 0.131322 1A -> 10B = -0.898877 1A -> 12B = 0.111151 2A -> 7B = -0.130885 2A -> 11B = -0.369469 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 = -0.9800702050 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.527 seconds Total CPU time for QuAcK = 18.166 seconds