210 significant shell pairs computed in 0.000146 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.495296 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 4.9132879262 ------------------ Nuclear repulsion energy = 0.2035296964 ------------------ 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 = 1.156 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9866711580 | -0.6316757810 | 1.000000 | | 2 | -0.9965607619 | -0.6307760810 | 0.021398 | | 3 | -0.9977528013 | -0.6300874100 | 0.008459 | | 4 | -0.9979127236 | -0.6298047046 | 0.003311 | | 5 | -0.9979352165 | -0.6296952784 | 0.001291 | | 6 | -0.9979384552 | -0.6296529379 | 0.000503 | | 7 | -0.9979389287 | -0.6296364784 | 0.000197 | | 8 | -0.9979389988 | -0.6296300618 | 0.000077 | | 9 | -0.9979390094 | -0.6296275574 | 0.000030 | | 10 | -0.9979390110 | -0.6296265796 | 0.000012 | | 11 | -0.9979390112 | -0.6296261978 | 0.000005 | | 12 | -0.9979390112 | -0.6296260488 | 0.000002 | | 13 | -0.9979390112 | -0.6296259907 | 0.000001 | | 14 | -0.9979390112 | -0.6296259680 | 0.000000 | | 15 | -0.9979390112 | -0.6296259592 | 0.000000 | | 16 | -0.9979390112 | -0.6296259557 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.4021749140 au One-electron a energy: -1.4021749140 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0124371089 au Kinetic a energy: 1.0124371089 au Kinetic b energy: 0.0000000000 au Potential energy: -2.4146120229 au Potential a energy: -2.4146120229 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.2007062063 au Two-electron aa energy: 0.2007062063 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8303321620 au Hartree aa energy: 0.8303321620 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6296259557 au Exchange a energy: -0.6296259557 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.2014687077 au Nuclear repulsion: 0.2035296964 au UHF energy: -0.9979390112 au ------------------------------------------------- UHF HOMO a energy: -12.980262 eV UHF LUMO a energy: 6.635147 eV UHF HOMOa-LUMOa gap: 19.615409 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.646002 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 -0.69509953 0.73891989 -0.03818579 -0.08404814 -0.13247841 2 0.00442023 -0.00273357 -0.18343616 -0.17908565 -0.04637950 3 0.00430257 -0.00240626 1.88405429 1.92025363 0.19647851 4 0.01641329 0.01354522 -1.29457152 -1.73344482 -0.05296046 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00013997 0.00025189 0.04031690 0.01367720 0.40599759 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00065399 -0.00232622 -0.15234895 -0.03977896 -1.46383089 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 -0.00319886 -0.00295373 0.10151951 0.02180657 0.91081756 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0.00000000 0.00000000 0.00000000 0.00000000 42 0.00000000 -1.07036785 -1.00724056 -0.08765579 0.05026308 43 -1.19721779 0.00000000 0.00000000 0.00000000 0.00000000 44 -6.40202112 0.00000000 0.00000000 0.00000000 0.00000000 45 0.00000000 6.63927236 6.34422105 0.32447609 -0.18746628 46 0.09212401 0.00000000 0.00000000 0.00000000 0.00000000 47 0.49262535 0.00000000 0.00000000 0.00000000 0.00000000 48 0.00000000 -0.61142548 -0.46407603 -0.00781657 -0.00614109 49 0.00000000 -0.11048943 0.15084185 -3.53182897 -3.50467452 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00331114 0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 -0.11048943 0.15084185 -3.53182897 -3.50467452 53 0.01770604 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 -0.18649214 0.19448528 -3.49165051 -3.55207305 55 0.00000000 0.18335264 -0.21339294 -3.24487594 -3.36411199 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.00293280 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 0.18335264 -0.21339294 -3.24487594 -3.36411199 59 -0.01568291 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 0.26088511 -0.26460213 -3.32334499 -3.27643703 61 0.66806568 0.00000000 0.00000000 0.00000000 0.00000000 62 1.59763697 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 -1.62389285 -1.58533587 -0.08323978 0.05642351 64 0.29876805 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.29988195 0.00000000 0.00000000 0.00000000 0.00000000 67 3.57242486 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 -1.62389285 -1.58533587 -0.08323978 0.05642351 69 1.60359343 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 -3.65881816 -3.51370902 -0.14894252 0.08493197 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.52374666 2 -0.47701583 3 0.24383715 4 0.25880838 5 0.39912172 6 0.44251877 7 0.44251877 8 0.51603082 9 0.51603082 10 0.69820438 11 1.07577875 12 1.17167516 13 1.79044910 14 1.79044910 15 1.83719168 16 1.85287163 17 1.85287163 18 1.86679218 19 2.04277012 20 2.05200081 21 2.05200081 22 2.06648877 23 2.06648877 24 2.07056257 25 2.07056257 26 2.10859670 27 2.10859670 28 2.39727410 29 3.06784014 30 3.09308374 31 4.41538312 32 4.41538312 33 4.45819914 34 4.45819914 35 4.51753805 36 4.54402793 37 6.05589719 38 6.05589719 39 6.05597848 40 6.05597848 41 6.05611507 42 6.05611507 43 6.05611762 44 6.05611762 45 6.05625015 46 6.05625015 47 6.05734418 48 6.05734418 49 6.06268616 50 6.07961733 51 8.08217638 52 8.10750841 53 8.10750841 54 8.12123542 55 8.12123542 56 8.12376404 57 8.12376404 58 8.14234692 59 8.14234692 60 8.27875852 61 9.63952928 62 9.65713162 63 9.69569680 64 9.69569680 65 9.71400066 66 9.71400066 67 9.75754524 68 9.76352965 69 22.52993596 70 22.58583407 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.02374015 2 0.08385992 3 0.35168243 4 0.36377306 5 0.48042160 6 0.50819071 7 0.50819071 8 0.58393581 9 0.58393581 10 0.76388881 11 1.17643220 12 1.26428970 13 1.86115619 14 1.86115619 15 1.89974960 16 1.91995873 17 1.91995873 18 1.93475485 19 2.09261493 20 2.09782786 21 2.09782786 22 2.11155455 23 2.11155455 24 2.11556904 25 2.11556904 26 2.15409902 27 2.15409902 28 2.44400954 29 3.14444628 30 3.16699642 31 4.46432704 32 4.46432704 33 4.50630526 34 4.50630526 35 4.56484559 36 4.59087212 37 6.08782369 38 6.08782369 39 6.08789107 40 6.08789107 41 6.08803953 42 6.08803953 43 6.08804175 44 6.08804175 45 6.08821529 46 6.08821529 47 6.08922734 48 6.08922734 49 6.09468074 50 6.11138393 51 8.12708481 52 8.15216780 53 8.15216780 54 8.16575107 55 8.16575107 56 8.16825202 57 8.16825202 58 8.18668371 59 8.18668371 60 8.32225788 61 9.69998270 62 9.71796951 63 9.73919090 64 9.73919090 65 9.75727144 66 9.75727144 67 9.80165951 68 9.80826214 69 22.54213552 70 22.59807805 Total CPU time for UHF = 1.290 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.512 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 | 0.739136 | 20.112925 | | 2 | 0.748077 | 20.356218 | | 3 | 0.802703 | 21.842665 | | 4 | 0.808787 | 22.008217 | | 5 | 0.904989 | 24.625994 | | 6 | 0.940752 | 25.599168 | | 7 | 0.940752 | 25.599168 | | 8 | 0.961530 | 26.164566 | | 9 | 0.977772 | 26.606525 | | 10 | 0.977772 | 26.606525 | | 11 | 1.052557 | 28.641531 | | 12 | 1.052557 | 28.641531 | | 13 | 1.075487 | 29.265484 | | 14 | 1.075487 | 29.265484 | | 15 | 1.214537 | 33.049228 | | 16 | 1.251916 | 34.066361 | | 17 | 1.586002 | 43.157308 | | 18 | 1.617784 | 44.022143 | | 19 | 1.708725 | 46.496770 | | 20 | 1.741031 | 47.375855 | ------------------------------------------------------------- *** 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| -14.251873 0.646002| 0.065428 -0.786819| 0.963201 0.981789| -14.188852 -0.126488| | 2| -12.980262 2.281945| 0.009187 -0.822144| 0.964311 0.980715| -12.971403 1.475656| | 3| 6.635147 9.569766| -0.162389 -0.898448| 0.993875 0.972460| 6.473753 8.696062| | 4| 7.042535 9.898769| -0.135827 -1.000906| 0.994888 0.969108| 6.907402 8.928783| | 5| 10.860655 13.072938| -0.348225 -0.724507| 0.988262 0.973900| 10.516517 12.367340| | 6| 12.041549 13.828574| -0.291227 -0.565046| 0.990460 0.979545| 11.753100 13.275085| | 7| 12.041549 13.828574| -0.291227 -0.565046| 0.990460 0.979545| 11.753100 13.275085| | 8| 14.041914 15.889703| -0.329054 -0.632457| 0.989294 0.975187| 13.716382 15.272939| | 9| 14.041914 15.889703| -0.329054 -0.632457| 0.989294 0.975187| 13.716382 15.272939| | 10| 18.999109 20.786473| -0.443738 -0.826613| 0.984055 0.938902| 18.562446 20.010365| | 11| 29.273431 32.012351| 0.602654 3.950124| 0.197396 0.044591| 29.392392 32.188490| | 12| 31.882905 34.403075| -0.635607 -0.525128| 0.767843 0.329387| 31.394859 34.230104| | 13| 48.720602 50.644639| -0.699340 -0.894948| 0.812482 0.849150| 48.152401 49.884694| | 14| 48.720602 50.644639| -0.699340 -0.894948| 0.812482 0.849150| 48.152401 49.884694| | 15| 49.992532 51.694820| -0.846653 -1.024292| 0.831855 0.793655| 49.288239 50.881885| | 16| 50.419205 52.244738| -0.882605 -1.069179| 0.931212 0.914999| 49.597313 51.266441| | 17| 50.419205 52.244738| -0.882605 -1.069179| 0.931212 0.914999| 49.597313 51.266441| | 18| 50.798003 52.647361| -0.841984 -0.899930| 0.678807 0.699860| 50.226458 52.017536| | 19| 55.586606 56.942953| -0.288924 -0.597776| 0.518086 0.459354| 55.436919 56.668362| | 20| 55.837786 57.084804| -0.558098 -0.617398| 0.820234 0.907124| 55.380015 56.524747| | 21| 55.837786 57.084804| -0.558098 -0.617398| 0.820234 0.907124| 55.380015 56.524747| | 22| 56.232024 57.458326| -0.572308 -0.672579| 0.954601 0.949743| 55.685698 56.819549| | 23| 56.232024 57.458326| -0.572308 -0.672579| 0.954601 0.949743| 55.685698 56.819549| | 24| 56.342877 57.567566| -0.568037 -0.667853| 0.953684 0.948718| 55.801150 56.933961| | 25| 56.342877 57.567566| -0.568037 -0.667853| 0.953684 0.948718| 55.801150 56.933961| | 26| 57.377839 58.616020| -0.605544 -0.707105| 0.922309 0.923206| 56.819340 57.963217| | 27| 57.377839 58.616020| -0.605544 -0.707105| 0.922309 0.923206| 56.819340 57.963217| | 28| 65.233151 66.504887| -1.371923 -1.556732| 0.196172 0.439611| 64.964018 65.820530| | 29| 83.480182 85.564742| -1.982107 -4.002125| 0.153928 0.052943| 83.175080 85.352855| | 30| 84.167096 86.178362| -0.077515 -0.314225| 0.437833 0.443136| 84.133157 86.039117| | 31| 120.148695 121.480526| -0.611480 -0.708990| 0.701171 0.731300| 119.719943 120.962042| | 32| 120.148695 121.480526| -0.611480 -0.708990| 0.701171 0.731300| 119.719943 120.962042| | 33| 121.313778 122.622812| -0.697786 -0.845528| 0.719423 0.610350| 120.811774 122.106744| | 34| 121.313778 122.622812| -0.697786 -0.845528| 0.719423 0.610350| 120.811774 122.106744| | 35| 122.928472 124.215775| -0.535138 -0.553754| 0.869482 0.824617| 122.463179 123.759141| | 36| 123.649298 124.923993| -0.578841 -0.624100| 0.912288 0.891163| 123.121228 124.367819| | 37| 164.789356 165.658120| -0.771613 -0.810292| 0.959619 0.957443| 164.048902 164.882312| | 38| 164.789356 165.658120| -0.771613 -0.810292| 0.959619 0.957443| 164.048902 164.882312| | 39| 164.791568 165.659954| -0.771957 -0.810604| 0.959612 0.957442| 164.050789 164.883847| | 40| 164.791568 165.659954| -0.771957 -0.810604| 0.959612 0.957442| 164.050789 164.883847| | 41| 164.795285 165.663994| -0.772593 -0.811545| 0.960016 0.957857| 164.053583 164.886650| | 42| 164.795285 165.663994| -0.772593 -0.811545| 0.960016 0.957857| 164.053583 164.886650| | 43| 164.795354 165.664054| -0.772582 -0.811532| 0.960015 0.957856| 164.053664 164.886723| | 44| 164.795354 165.664054| -0.772582 -0.811532| 0.960015 0.957856| 164.053664 164.886723| | 45| 164.798961 165.668777| -0.760833 -0.806738| 0.903772 0.904680| 164.111341 164.938937| | 46| 164.798961 165.668777| -0.760833 -0.806738| 0.903772 0.904680| 164.111341 164.938937| | 47| 164.828731 165.696316| -0.760462 -0.797383| 0.957154 0.954782| 164.100852 164.934988| | 48| 164.828731 165.696316| -0.760462 -0.797383| 0.957154 0.954782| 164.100852 164.934988| | 49| 164.974093 165.844710| -0.746395 -0.785583| 0.942408 0.938112| 164.270685 165.107746| | 50| 165.434814 166.299227| -0.769447 -0.797085| 0.945975 0.929456| 164.706936 165.558372| | 51| 219.927221 221.149242| -1.924471 -2.006791| 0.873191 0.872048| 218.246790 219.399223| | 52| 220.616541 221.831785| -2.099447 -2.199015| 0.835439 0.856375| 218.862582 219.948605| | 53| 220.616541 221.831785| -2.099447 -2.199015| 0.835439 0.856375| 218.862582 219.948605| | 54| 220.990072 222.201405| -2.214462 -2.310118| 0.867660 0.860828| 219.068673 220.212790| | 55| 220.990072 222.201405| -2.214462 -2.310118| 0.867660 0.860828| 219.068673 220.212790| | 56| 221.058879 222.269459| -2.223735 -2.319826| 0.866517 0.859597| 219.131976 220.275342| | 57| 221.058879 222.269459| -2.223735 -2.319826| 0.866517 0.859597| 219.131976 220.275342| | 58| 221.564545 222.771011| -2.221242 -2.315232| 0.857316 0.845927| 219.660238 220.812493| | 59| 221.564545 222.771011| -2.221242 -2.315232| 0.857316 0.845927| 219.660238 220.812493| | 60| 225.276494 226.460172| -2.840139 -2.996650| 0.718358 0.687618| 223.236259 224.399621| | 61| 262.304952 263.949974| -2.840040 -2.434101| 0.514137 0.536341| 260.844783 262.644465| | 62| 262.783936 264.439420| -2.921248 -2.348629| 0.478429 0.298508| 261.386325 263.738336| | 63| 263.833348 265.016883| -1.689836 -1.758018| 0.906253 0.901145| 262.301929 263.432654| | 64| 263.833348 265.016883| -1.689836 -1.758018| 0.906253 0.901145| 262.301929 263.432654| | 65| 264.331422 265.508880| -1.707968 -1.758135| 0.862904 0.843737| 262.857609 264.025477| | 66| 264.331422 265.508880| -1.707968 -1.758135| 0.862904 0.843737| 262.857609 264.025477| | 67| 265.516330 266.716741| -1.778598 -1.892162| 0.894687 0.900029| 263.925042 265.013740| | 68| 265.679174 266.896407| -1.813113 -1.932019| 0.873454 0.872514| 264.095504 265.210693| | 69| 613.070784 613.402751| -0.981697 -0.985641| 0.965851 0.965589| 612.122612 612.451027| | 70| 614.591849 614.925025| -1.039122 -1.043570| 0.961820 0.961511| 613.592401 613.921621| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -0.126488 eV UG0W0 HOMO-LUMO gap : -0.126488 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.026447 au RPA@UG0W0 correlation energy: -0.028508 au GM@UG0W0 total energy : -1.052508 au GM@UG0W0 correlation energy: -0.054569 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.018394 | 0.500519 | | 2 | 0.024364 | 0.662969 | | 3 | 0.322817 | 8.784293 | | 4 | 0.330466 | 8.992442 | | 5 | 0.455168 | 12.385753 | | 6 | 0.456595 | 12.424577 | | 7 | 0.586028 | 15.946627 | | 8 | 0.586028 | 15.946627 | | 9 | 0.587082 | 15.975326 | | 10 | 0.597851 | 16.268365 | | 11 | 0.597851 | 16.268365 | | 12 | 0.618305 | 16.824938 | | 13 | 0.645198 | 17.556719 | | 14 | 0.648484 | 17.646138 | | 15 | 0.831167 | 22.617209 | | 16 | 0.831167 | 22.617209 | | 17 | 0.845122 | 22.996947 | | 18 | 0.845122 | 22.996947 | | 19 | 0.929997 | 25.306510 | | 20 | 0.967772 | 26.334427 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.500519 eV f = 0.0000 = 0.0047 ------------------------------------------------------------- 1A -> 2B = 0.531970 1A -> 4B = -0.260005 2A -> 1B = -0.749127 2A -> 3B = -0.275896 ------------------------------------------------------------- Excitation n. 2: 0.662969 eV f = 0.0000 = 1.9965 ------------------------------------------------------------- 1A -> 1B = 0.658748 1A -> 3B = 0.257534 2A -> 2B = -0.634074 2A -> 4B = 0.293475 ------------------------------------------------------------- Excitation n. 3: 8.784293 eV f = 0.0000 = 0.1947 ------------------------------------------------------------- 1A -> 1B = 0.707253 1A -> 5B = 0.159596 2A -> 2B = 0.681204 ------------------------------------------------------------- Excitation n. 4: 8.992442 eV f = 0.0000 = 0.2205 ------------------------------------------------------------- 1A -> 2B = -0.721719 1A -> 4B = 0.181478 2A -> 1B = -0.634341 2A -> 3B = 0.101134 2A -> 5B = -0.176212 ------------------------------------------------------------- Excitation n. 5: 12.385753 eV f = 0.0000 = 1.0023 ------------------------------------------------------------- 1A -> 1B = 0.241547 1A -> 3B = -0.581685 2A -> 2B = -0.319809 2A -> 4B = -0.692195 ------------------------------------------------------------- Excitation n. 6: 12.424577 eV f = 0.0000 = 0.9740 ------------------------------------------------------------- 1A -> 2B = 0.381064 1A -> 4B = 0.515665 2A -> 1B = -0.183846 2A -> 3B = 0.728413 ------------------------------------------------------------- Excitation n. 7: 15.946627 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = 0.524588 2A -> 7B = 0.848273 ------------------------------------------------------------- Excitation n. 8: 15.946627 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.524588 2A -> 6B = 0.848273 ------------------------------------------------------------- Excitation n. 9: 15.975326 eV f = 0.0000 = 0.9378 ------------------------------------------------------------- 1A -> 2B = -0.196479 1A -> 10B = -0.276430 2A -> 5B = 0.935037 ------------------------------------------------------------- Excitation n. 10: 16.268365 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.726120 1A -> 7B = -0.169198 2A -> 8B = 0.650102 2A -> 9B = -0.127120 ------------------------------------------------------------- Excitation n. 11: 16.268365 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.169198 1A -> 7B = 0.726120 2A -> 8B = 0.127120 2A -> 9B = 0.650102 ------------------------------------------------------------- Excitation n. 12: 16.824938 eV f = 0.0000 = 0.9562 ------------------------------------------------------------- 1A -> 5B = 0.920599 2A -> 2B = -0.170835 2A -> 10B = -0.337549 ------------------------------------------------------------- Excitation n. 13: 17.556719 eV f = 0.0000 = 0.8673 ------------------------------------------------------------- 1A -> 3B = -0.764527 2A -> 4B = 0.638793 ------------------------------------------------------------- Excitation n. 14: 17.646138 eV f = 0.0000 = 0.8811 ------------------------------------------------------------- 1A -> 2B = 0.108039 1A -> 4B = 0.781951 2A -> 3B = -0.608530 ------------------------------------------------------------- Excitation n. 15: 22.617209 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.600061 1A -> 7B = 0.286374 2A -> 8B = -0.661823 2A -> 9B = -0.345481 ------------------------------------------------------------- Excitation n. 16: 22.617209 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.286374 1A -> 7B = -0.600061 2A -> 8B = -0.345481 2A -> 9B = 0.661823 ------------------------------------------------------------- Excitation n. 17: 22.996947 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.687831 1A -> 9B = 0.497494 2A -> 6B = 0.438242 2A -> 7B = -0.293650 ------------------------------------------------------------- Excitation n. 18: 22.996947 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.497494 1A -> 9B = -0.687831 2A -> 6B = 0.293650 2A -> 7B = 0.438242 ------------------------------------------------------------- Excitation n. 19: 25.306510 eV f = 0.0000 = 0.9956 ------------------------------------------------------------- 1A -> 5B = 0.340102 2A -> 10B = 0.930784 ------------------------------------------------------------- Excitation n. 20: 26.334427 eV f = 0.0000 = 0.9958 ------------------------------------------------------------- 1A -> 10B = 0.950097 2A -> 5B = 0.275930 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 = -0.9979390112 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.523 seconds Total CPU time for QuAcK = 18.482 seconds