210 significant shell pairs computed in 0.000101 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.640920 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 2.8345891882 ------------------ Nuclear repulsion energy = 0.3527848071 ------------------ 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 = 1.195 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9438097931 | -0.6913999077 | 1.000000 | | 2 | -0.9603913396 | -0.6667817440 | 0.024108 | | 3 | -0.9623023842 | -0.6577215213 | 0.008292 | | 4 | -0.9625604766 | -0.6544479641 | 0.002987 | | 5 | -0.9626018115 | -0.6532635954 | 0.001287 | | 6 | -0.9626095165 | -0.6528321079 | 0.000575 | | 7 | -0.9626111165 | -0.6526736248 | 0.000260 | | 8 | -0.9626114709 | -0.6526149482 | 0.000120 | | 9 | -0.9626115522 | -0.6525930622 | 0.000056 | | 10 | -0.9626115712 | -0.6525848435 | 0.000026 | | 11 | -0.9626115756 | -0.6525817385 | 0.000012 | | 12 | -0.9626115767 | -0.6525805591 | 0.000006 | | 13 | -0.9626115770 | -0.6525801090 | 0.000003 | | 14 | -0.9626115770 | -0.6525799365 | 0.000001 | | 15 | -0.9626115770 | -0.6525798701 | 0.000001 | | 16 | -0.9626115770 | -0.6525798445 | 0.000000 | | 17 | -0.9626115770 | -0.6525798346 | 0.000000 | | 18 | -0.9626115770 | -0.6525798308 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.6204037624 au One-electron a energy: -1.6204037624 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.1016691967 au Kinetic a energy: 1.1016691967 au Kinetic b energy: 0.0000000000 au Potential energy: -2.7220729591 au Potential a energy: -2.7220729591 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.3050073783 au Two-electron aa energy: 0.3050073783 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.9575872090 au Hartree aa energy: 0.9575872090 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6525798308 au Exchange a energy: -0.6525798308 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.3153963841 au Nuclear repulsion: 0.3527848071 au UHF energy: -0.9626115770 au ------------------------------------------------- UHF HOMO a energy: -10.596716 eV UHF LUMO a energy: 5.995916 eV UHF HOMOa-LUMOa gap: 16.592633 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: -0.071913 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 0.71173724 -0.76470497 0.09785575 -0.02031000 0.00000000 2 -0.00332085 -0.00207630 0.17328646 0.18411545 0.00000000 3 -0.03247421 -0.03029298 -1.74815703 -1.84391803 0.00000000 4 -0.08621518 -0.15998627 1.17529320 2.34058053 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.30109135 6 0.00000000 0.00000000 0.00000000 0.00000000 0.34654668 7 -0.00456039 0.00087108 -0.05140161 0.10668975 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 1.08265954 9 0.00000000 0.00000000 0.00000000 0.00000000 -1.24610710 10 0.02578368 0.00807712 0.18434501 -0.39369337 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.59544976 12 0.00000000 0.00000000 0.00000000 0.00000000 0.68534395 13 0.00005786 0.01398954 -0.09422674 0.16259391 0.00000000 14 0.00045489 -0.00055673 0.01678569 0.01430686 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00078803 17 0.00045489 -0.00055673 0.01678569 0.01430686 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00090700 19 0.00089584 -0.00011806 0.01508149 0.01623476 0.00000000 20 0.00079563 -0.00164598 0.18680824 0.18822621 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00485002 23 0.00079563 -0.00164598 0.18680824 0.18822621 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00558222 25 0.00446592 0.00040114 0.19222699 0.17216945 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 -0.43815858 27 0.00000000 0.00000000 0.00000000 0.00000000 0.22553284 28 -0.00382032 -0.00051194 -0.02951634 0.07064094 0.00000000 29 0.00000000 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0.57851334 -1.45008977 -3.25175413 3.85248437 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63 2.03634683 1.18200228 0.30370211 -0.11240332 0.50266058 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 2.03634683 1.18200228 0.30370211 -0.11240332 0.50266058 69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 70 3.74129335 2.38702713 1.83150669 -0.13044979 0.93980995 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.62096686 2 -0.38942215 3 0.22034587 4 0.26852214 5 0.39523023 6 0.39523023 7 0.54293550 8 0.61303854 9 0.61303854 10 0.91503490 11 1.11575673 12 1.17627586 13 1.61707626 14 1.70612251 15 1.70612251 16 1.91160192 17 1.91160192 18 1.93879523 19 1.93879523 20 1.94148329 21 1.94148329 22 2.19226537 23 2.19226537 24 2.25287267 25 2.53140511 26 2.69619770 27 2.69619770 28 3.02770419 29 3.07475115 30 3.65484888 31 4.39003454 32 4.39003454 33 4.50631246 34 4.50631246 35 4.53091367 36 4.83949073 37 5.66156324 38 5.66156324 39 5.82982763 40 5.82982763 41 5.90603780 42 6.01856969 43 6.01856969 44 6.07551674 45 6.07551674 46 6.29731443 47 6.29731443 48 6.98913370 49 6.98913370 50 8.04389507 51 8.06635543 52 8.06635543 53 8.17274634 54 8.17274634 55 8.20038711 56 8.20038711 57 8.58650359 58 8.58650359 59 8.80530641 60 9.20448477 61 9.56397898 62 9.69137785 63 9.69137785 64 9.73567126 65 9.73567126 66 9.87442057 67 9.89376051 68 10.26002737 69 22.56021005 70 23.53979272 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.00264274 2 0.13103356 3 0.30327567 4 0.41355082 5 0.46800333 6 0.46800333 7 0.63959102 8 0.67857047 9 0.67857047 10 0.97644634 11 1.20726066 12 1.26150191 13 1.70610192 14 1.76911196 15 1.76911196 16 1.98517719 17 1.98517719 18 1.98554294 19 1.98554294 20 2.00254937 21 2.00254937 22 2.23799389 23 2.23799389 24 2.32868045 25 2.58284755 26 2.73920005 27 2.73920005 28 3.10965225 29 3.14194394 30 3.70843525 31 4.44281289 32 4.44281289 33 4.55529548 34 4.55529548 35 4.57832503 36 4.88201482 37 5.69722889 38 5.69722889 39 5.86470373 40 5.86470373 41 5.94633822 42 6.05170895 43 6.05170895 44 6.10842588 45 6.10842588 46 6.33001129 47 6.33001129 48 7.02293615 49 7.02293615 50 8.08456526 51 8.11320478 52 8.11320478 53 8.21947547 54 8.21947547 55 8.24632567 56 8.24632567 57 8.62886744 58 8.62886744 59 8.84982070 60 9.24660818 61 9.61890791 62 9.73712457 63 9.73712457 64 9.78087077 65 9.78087077 66 9.92673989 67 9.94811974 68 10.30506642 69 22.57369325 70 23.55337647 Total CPU time for UHF = 1.490 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.112 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 | 0.622813 | 16.947604 | | 2 | 0.685741 | 18.659958 | | 3 | 0.806445 | 21.944479 | | 4 | 0.806445 | 21.944479 | | 5 | 0.868756 | 23.640045 | | 6 | 0.909520 | 24.749306 | | 7 | 0.985065 | 26.804975 | | 8 | 1.012555 | 27.553037 | | 9 | 1.012555 | 27.553037 | | 10 | 1.091545 | 29.702441 | | 11 | 1.091545 | 29.702441 | | 12 | 1.198814 | 32.621383 | | 13 | 1.258592 | 34.248031 | | 14 | 1.258592 | 34.248031 | | 15 | 1.345683 | 36.617906 | | 16 | 1.528860 | 41.602386 | | 17 | 1.565682 | 42.604369 | | 18 | 1.594735 | 43.394948 | | 19 | 1.785134 | 48.575973 | | 20 | 1.829923 | 49.794733 | ------------------------------------------------------------- *** 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| -16.897369 -0.071913| 0.327016 -1.113410| 0.950510 0.974347| -16.586537 -1.156760| | 2| -10.596716 3.565605| -0.025165 -0.632030| 0.965176 0.984900| -10.621005 2.943118| | 3| 5.995916 8.252551| -0.163124 -0.878241| 0.994105 0.972224| 5.833754 7.398704| | 4| 7.306859 11.253291| -0.149279 -1.336327| 0.993869 0.955758| 7.158496 9.976086| | 5| 10.754762 12.735019| -0.414613 -0.726331| 0.986428 0.975406| 10.345776 12.026551| | 6| 10.754762 12.735019| -0.414613 -0.726331| 0.986428 0.975406| 10.345776 12.026551| | 7| 14.774028 17.404158| -0.477917 -0.864203| 0.985127 0.958725| 14.303218 16.575625| | 8| 16.681628 18.464843| -0.384696 -0.747258| 0.986956 0.946698| 16.301950 17.757415| | 9| 16.681628 18.464843| -0.384696 -0.747258| 0.986956 0.946698| 16.301950 17.757415| | 10| 24.899368 26.570458| -0.623240 -1.080293| 0.908109 0.394845| 24.333398 26.143911| | 11| 30.361287 32.851236| -0.678549 -0.803860| 0.623412 0.529943| 29.938272 32.425236| | 12| 32.008096 34.327215| -1.116454 -3.211917| 0.444070 0.179782| 31.512312 33.749771| | 13| 44.002886 46.425398| -0.617148 -0.558996| 0.774605 0.480709| 43.524840 46.156683| | 14| 46.425958 48.139989| -1.195479 -1.112525| 0.525728 0.491785| 45.797461 47.592866| | 15| 46.425958 48.139989| -1.195479 -1.112525| 0.525728 0.491785| 45.797461 47.592866| | 16| 52.017338 54.019423| -1.559928 -1.791250| 0.478491 0.541928| 51.270926 53.048694| | 17| 52.017338 54.019423| -1.559928 -1.791250| 0.478491 0.541928| 51.270926 53.048694| | 18| 52.757305 54.029375| -0.202280 -0.180436| 0.797680 0.704354| 52.595951 53.902285| | 19| 52.757305 54.029375| -0.202280 -0.180436| 0.797680 0.704354| 52.595951 53.902285| | 20| 52.830451 54.492144| -0.493893 -0.612198| 0.903140 0.892081| 52.384397 53.946014| | 21| 52.830451 54.492144| -0.493893 -0.612198| 0.903140 0.892081| 52.384397 53.946014| | 22| 59.654579 60.898916| -0.747084 -0.913079| 0.941869 0.914434| 58.950923 60.063965| | 23| 59.654579 60.898916| -0.747084 -0.913079| 0.941869 0.914434| 58.950923 60.063965| | 24| 61.303788 63.366623| -2.101957 -0.731790| 0.211811 0.186943| 60.858571 63.229820| | 25| 68.883042 70.282862| -0.759140 -0.309192| 0.705669 0.141118| 68.347340 70.239229| | 26| 73.367276 74.537430| -1.347117 -1.395020| 0.523743 0.404170| 72.661734 73.973605| | 27| 73.367276 74.537430| -1.347117 -1.395020| 0.523743 0.404170| 72.661734 73.973605| | 28| 82.388027 84.617948| -3.674215 3.257516| 0.042022 0.105002| 82.233628 84.959993| | 29| 83.668241 85.496649| 1.443470 1.527061| 0.411866 0.376075| 84.262757 86.070939| | 30| 99.453504 100.911663| 0.755708 1.313193| 0.147726 0.259654| 99.565142 101.252639| | 31| 119.458924 120.895097| -0.574994 -0.548476| 0.825594 0.658557| 118.984213 120.533894| | 32| 119.458924 120.895097| -0.574994 -0.548476| 0.825594 0.658557| 118.984213 120.533894| | 33| 122.623008 123.955904| -0.791990 -0.838420| 0.871143 0.802701| 121.933072 123.282903| | 34| 122.623008 123.955904| -0.791990 -0.838420| 0.871143 0.802701| 121.933072 123.282903| | 35| 123.292441 124.582570| -0.613703 -0.600004| 0.716293 0.687657| 122.852850 124.169973| | 36| 131.689250 132.846390| -1.068598 -1.095676| 0.652518 0.809533| 130.991971 131.959404| | 37| 154.058983 155.029494| 1.789188 0.542430| 0.138685 0.103470| 154.307116 155.085620| | 38| 154.058983 155.029494| 1.789188 0.542430| 0.138685 0.103470| 154.307116 155.085620| | 39| 158.637690 159.586717| -0.633205 -0.656006| 0.939560 0.936103| 158.042756 158.972628| | 40| 158.637690 159.586717| -0.633205 -0.656006| 0.939560 0.936103| 158.042756 158.972628| | 41| 160.711474 161.808105| -0.411408 -0.354716| 0.838864 0.790756| 160.366359 161.527611| | 42| 163.773623 164.675388| -0.818693 -0.859185| 0.957313 0.954959| 162.989877 163.854902| | 43| 163.773623 164.675388| -0.818693 -0.859185| 0.957313 0.954959| 162.989877 163.854902| | 44| 165.323231 166.218735| -0.868738 -0.913562| 0.954747 0.951709| 164.493806 165.349290| | 45| 165.323231 166.218735| -0.868738 -0.913562| 0.954747 0.951709| 164.493806 165.349290| | 46| 171.358654 172.248381| -0.485337 -0.959619| 0.468601 0.633118| 171.131224 171.640829| | 47| 171.358654 172.248381| -0.485337 -0.959619| 0.468601 0.633118| 171.131224 171.640829| | 48| 190.184015 191.103827| -0.877529 -0.847103| 0.840087 0.833688| 189.446815 190.397607| | 49| 190.184015 191.103827| -0.877529 -0.847103| 0.840087 0.833688| 189.446815 190.397607| | 50| 218.885534 219.992226| -0.895951 -1.051653| 0.440782 0.398399| 218.490615 219.573249| | 51| 219.496711 220.771547| -2.289141 -2.510619| 0.557678 0.604033| 218.220108 219.255051| | 52| 219.496711 220.771547| -2.289141 -2.510619| 0.557678 0.604033| 218.220108 219.255051| | 53| 222.391756 223.663320| -2.996642 -3.481941| 0.376474 0.360579| 221.263597 222.407804| | 54| 222.391756 223.663320| -2.996642 -3.481941| 0.376474 0.360579| 221.263597 222.407804| | 55| 223.143899 224.393951| -1.991525 -2.154169| 0.749734 0.732529| 221.650785 222.815960| | 56| 223.143899 224.393951| -1.991525 -2.154169| 0.749734 0.732529| 221.650785 222.815960| | 57| 233.650664 234.803443| -1.103548 -1.781167| 0.170816 0.161597| 233.462160 234.515612| | 58| 233.650664 234.803443| -1.103548 -1.781167| 0.170816 0.161597| 233.462160 234.515612| | 59| 239.604592 240.815887| -2.010225 -2.042377| 0.811833 0.791532| 237.972624 239.199280| | 60| 250.466788 251.613025| -1.144229 -2.779211| 0.224266 0.364442| 250.210176 250.600165| | 61| 260.249124 261.743816| -2.896826 -1.949571| 0.322312 0.182246| 259.315441 261.388515| | 62| 263.715824 264.960655| -1.718367 -1.803943| 0.870163 0.865221| 262.220565 263.399847| | 63| 263.715824 264.960655| -1.718367 -1.803943| 0.870163 0.865221| 262.220565 263.399847| | 64| 264.921109 266.151050| -2.093270 -2.191082| 0.432421 0.417050| 264.015935 265.237259| | 65| 264.921109 266.151050| -2.093270 -2.191082| 0.432421 0.417050| 264.015935 265.237259| | 66| 268.696670 270.120351| -2.150282 -2.451445| 0.563736 0.359177| 267.484477 269.239848| | 67| 269.222936 270.702127| -1.350232 -1.964583| 0.349056 0.532125| 268.751629 269.656722| | 68| 279.189565 280.415140| -2.907988 -2.670395| 0.432708 0.354961| 277.931254 279.467254| | 69| 613.894584 614.261481| -0.924213 -0.927134| 0.969071 0.968857| 612.998956 613.363221| | 70| 640.550386 640.920019| -14.696883 -14.815182| 0.014760 0.014560| 640.333462 640.704309| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -1.156760 eV UG0W0 HOMO-LUMO gap : -1.156760 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -0.992768 au RPA@UG0W0 correlation energy: -0.030156 au GM@UG0W0 total energy : -1.020087 au GM@UG0W0 correlation energy: -0.057475 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.077570 | -2.110791 | | 2 | 0.025713 | 0.699677 | | 3 | 0.252571 | 6.872804 | | 4 | 0.347040 | 9.443444 | | 5 | 0.396094 | 10.778265 | | 6 | 0.426407 | 11.603120 | | 7 | 0.475546 | 12.940256 | | 8 | 0.475546 | 12.940256 | | 9 | 0.597756 | 16.265763 | | 10 | 0.616793 | 16.783804 | | 11 | 0.616793 | 16.783804 | | 12 | 0.646603 | 17.594959 | | 13 | 0.675042 | 18.368840 | | 14 | 0.773882 | 21.058397 | | 15 | 0.773882 | 21.058397 | | 16 | 0.839560 | 22.845587 | | 17 | 0.932843 | 25.383946 | | 18 | 0.932843 | 25.383946 | | 19 | 1.042085 | 28.356574 | | 20 | 1.185006 | 32.245658 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -2.110791 eV f = 0.0000 = 0.0158 ------------------------------------------------------------- 1A -> 2B = -0.207789 1A -> 4B = -0.176204 2A -> 1B = 0.925311 2A -> 3B = -0.251968 ------------------------------------------------------------- Excitation n. 2: 0.699677 eV f = 0.0000 = 1.9963 ------------------------------------------------------------- 1A -> 1B = -0.677403 1A -> 3B = 0.228323 2A -> 2B = 0.587656 2A -> 4B = 0.366661 ------------------------------------------------------------- Excitation n. 3: 6.872804 eV f = 0.0000 = 0.1639 ------------------------------------------------------------- 1A -> 1B = 0.630452 1A -> 3B = -0.177459 1A -> 7B = 0.101627 2A -> 2B = 0.743357 ------------------------------------------------------------- Excitation n. 4: 9.443444 eV f = 0.0000 = 0.7966 ------------------------------------------------------------- 1A -> 2B = 0.326960 1A -> 4B = 0.309387 2A -> 1B = 0.362529 2A -> 3B = 0.805895 ------------------------------------------------------------- Excitation n. 5: 10.778265 eV f = 0.0000 = 0.3175 ------------------------------------------------------------- 1A -> 2B = 0.815630 1A -> 4B = 0.210476 2A -> 1B = 0.102598 2A -> 3B = -0.470952 2A -> 7B = 0.238404 ------------------------------------------------------------- Excitation n. 6: 11.603120 eV f = 0.0000 = 0.9112 ------------------------------------------------------------- 1A -> 1B = -0.319380 1A -> 3B = -0.288979 2A -> 2B = 0.291189 2A -> 4B = -0.844035 ------------------------------------------------------------- Excitation n. 7: 12.940256 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.127508 1A -> 9B = -0.116952 2A -> 5B = -0.836707 2A -> 6B = -0.516472 ------------------------------------------------------------- Excitation n. 8: 12.940256 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.116952 1A -> 9B = 0.127508 2A -> 5B = -0.516472 2A -> 6B = 0.836707 ------------------------------------------------------------- Excitation n. 9: 16.265763 eV f = 0.0000 = 0.9687 ------------------------------------------------------------- 1A -> 1B = -0.201073 1A -> 3B = -0.896026 1A -> 7B = 0.115890 2A -> 2B = -0.101132 2A -> 4B = 0.353958 ------------------------------------------------------------- Excitation n. 10: 16.783804 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.729247 1A -> 6B = 0.188816 2A -> 8B = 0.652018 ------------------------------------------------------------- Excitation n. 11: 16.783804 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.188816 1A -> 6B = 0.729247 2A -> 9B = 0.652018 ------------------------------------------------------------- Excitation n. 12: 17.594959 eV f = 0.0000 = 0.9875 ------------------------------------------------------------- 1A -> 2B = 0.365941 1A -> 4B = -0.346329 2A -> 7B = -0.854843 ------------------------------------------------------------- Excitation n. 13: 18.368840 eV f = 0.0000 = 0.8960 ------------------------------------------------------------- 1A -> 2B = 0.224586 1A -> 4B = -0.825143 1A -> 10B = -0.126446 2A -> 3B = 0.234534 2A -> 7B = 0.434288 ------------------------------------------------------------- Excitation n. 14: 21.058397 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.400643 1A -> 6B = 0.517618 2A -> 8B = -0.565779 2A -> 9B = -0.499116 ------------------------------------------------------------- Excitation n. 15: 21.058397 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.517618 1A -> 6B = -0.400643 2A -> 8B = -0.499116 2A -> 9B = 0.565779 ------------------------------------------------------------- Excitation n. 16: 22.845587 eV f = 0.0000 = 0.9709 ------------------------------------------------------------- 1A -> 3B = 0.124224 1A -> 7B = 0.910137 2A -> 10B = -0.373544 ------------------------------------------------------------- Excitation n. 17: 25.383946 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.964884 1A -> 9B = -0.181642 2A -> 5B = -0.163383 ------------------------------------------------------------- Excitation n. 18: 25.383946 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.181642 1A -> 9B = 0.964884 2A -> 6B = -0.163383 ------------------------------------------------------------- Excitation n. 19: 28.356574 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 7B = 0.368478 1A -> 11B = 0.101212 2A -> 10B = 0.913883 ------------------------------------------------------------- Excitation n. 20: 32.245658 eV f = 0.0000 = 0.9966 ------------------------------------------------------------- 1A -> 4B = -0.138429 1A -> 10B = 0.406643 1A -> 12B = 0.262054 2A -> 11B = 0.856291 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 = -0.9626115770 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.473 seconds Total CPU time for QuAcK = 18.271 seconds