210 significant shell pairs computed in 0.000122 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.467328 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 2.6456165756 ------------------ Nuclear repulsion energy = 0.3779837219 ------------------ 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 = 1.171 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9324179212 | -0.7002344161 | 1.000000 | | 2 | -0.9499034981 | -0.6711201644 | 0.023272 | | 3 | -0.9518850606 | -0.6606335568 | 0.007883 | | 4 | -0.9521560916 | -0.6568887982 | 0.003147 | | 5 | -0.9522014967 | -0.6555430869 | 0.001404 | | 6 | -0.9522105276 | -0.6550542300 | 0.000639 | | 7 | -0.9522125367 | -0.6548745673 | 0.000296 | | 8 | -0.9522130118 | -0.6548077986 | 0.000140 | | 9 | -0.9522131276 | -0.6547827295 | 0.000067 | | 10 | -0.9522131562 | -0.6547732297 | 0.000032 | | 11 | -0.9522131634 | -0.6547696003 | 0.000016 | | 12 | -0.9522131651 | -0.6547682038 | 0.000008 | | 13 | -0.9522131656 | -0.6547676631 | 0.000004 | | 14 | -0.9522131657 | -0.6547674526 | 0.000002 | | 15 | -0.9522131657 | -0.6547673703 | 0.000001 | | 16 | -0.9522131657 | -0.6547673380 | 0.000000 | | 17 | -0.9522131657 | -0.6547673253 | 0.000000 | | 18 | -0.9522131657 | -0.6547673203 | 0.000000 | | 19 | -0.9522131657 | -0.6547673183 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.6469472617 au One-electron a energy: -1.6469472617 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.1158168754 au Kinetic a energy: 1.1158168754 au Kinetic b energy: 0.0000000000 au Potential energy: -2.7627641371 au Potential a energy: -2.7627641371 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.3167503740 au Two-electron aa energy: 0.3167503740 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.9715176923 au Hartree aa energy: 0.9715176923 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6547673183 au Exchange a energy: -0.6547673183 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.3301968877 au Nuclear repulsion: 0.3779837219 au UHF energy: -0.9522131657 au ------------------------------------------------- UHF HOMO a energy: -10.152472 eV UHF LUMO a energy: 5.851671 eV UHF HOMOa-LUMOa gap: 16.004143 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: -0.241251 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 0.72179195 -0.76062978 -0.09601727 -0.04043710 0.00000000 2 -0.00263403 -0.00381124 -0.17372471 0.18158309 0.00000000 3 -0.04208615 -0.03879016 1.70996291 -1.83305890 0.00000000 4 -0.09844998 -0.20476896 -1.15943516 2.44905752 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.45278505 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.03314509 7 -0.00496138 0.00115753 0.04469525 0.11686832 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 1.62734751 9 0.00000000 0.00000000 0.00000000 0.00000000 0.11912624 10 0.02945771 0.00954730 -0.15613020 -0.43289797 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.89054586 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.06519036 13 -0.00130463 0.01562745 0.07969512 0.18731338 0.00000000 14 0.00044476 -0.00055190 -0.01649157 0.01396865 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00187043 17 0.00044476 -0.00055190 -0.01649157 0.01396865 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00013692 19 0.00103925 0.00002033 -0.01424799 0.01461165 0.00000000 20 0.00113002 -0.00196775 -0.18642015 0.18439900 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00756204 23 0.00113002 -0.00196775 -0.18642015 0.18439900 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00055356 25 0.00504869 -0.00001627 -0.18442214 0.17267152 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 -0.65788359 27 0.00000000 0.00000000 0.00000000 0.00000000 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0.00000000 57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 58 0.48796998 0.44078056 -0.03463766 -3.26590939 3.49874008 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 60 1.94312243 0.75413866 -1.63973078 -3.26798462 3.83573811 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63 1.78392371 0.73852780 0.27526402 -0.12206785 0.50412804 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 1.78392371 0.73852780 0.27526402 -0.12206785 0.50412804 69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 70 2.99260076 1.22200986 2.11875685 -0.03764200 1.13791357 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.64035004 2 -0.37309647 3 0.21504493 4 0.27225934 5 0.39208547 6 0.39208547 7 0.56195683 8 0.62448272 9 0.62448272 10 0.93411189 11 1.10499974 12 1.17699913 13 1.64863217 14 1.68521477 15 1.68521477 16 1.91311276 17 1.91311276 18 1.93084475 19 1.93084475 20 1.98525045 21 1.98525045 22 2.22203311 23 2.22203311 24 2.30303643 25 2.64185499 26 2.78339671 27 2.78339671 28 3.03398678 29 3.07806218 30 3.81332076 31 4.39659774 32 4.39659774 33 4.43868174 34 4.50917856 35 4.50917856 36 4.90837709 37 5.62973473 38 5.62973473 39 5.73455403 40 5.73455403 41 5.99101965 42 5.99101965 43 6.09333153 44 6.09333153 45 6.11608297 46 6.43524652 47 6.43524652 48 7.36913820 49 7.36913820 50 8.06287330 51 8.06287330 52 8.21065546 53 8.21065546 54 8.23395233 55 8.23395233 56 8.44586802 57 8.59992010 58 8.59992010 59 8.99739855 60 9.18301229 61 9.57028485 62 9.66520756 63 9.66520756 64 9.75011317 65 9.75011317 66 9.81785321 67 9.90208847 68 10.53690618 69 22.56035143 70 23.78987329 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.00886582 2 0.13649071 3 0.29626692 4 0.42398089 5 0.46555761 6 0.46555761 7 0.65822310 8 0.68952930 9 0.68952930 10 0.99486243 11 1.19282655 12 1.26400219 13 1.74353045 14 1.75071550 15 1.75071550 16 1.96015809 17 1.96015809 18 2.00489845 19 2.00489845 20 2.04583521 21 2.04583521 22 2.26768259 23 2.26768259 24 2.37807338 25 2.69208385 26 2.82586066 27 2.82586066 28 3.11803704 29 3.14662427 30 3.86524220 31 4.44910490 32 4.44910490 33 4.48405291 34 4.55845500 35 4.55845500 36 4.95134135 37 5.66636493 38 5.66636493 39 5.77019972 40 5.77019972 41 6.02430592 42 6.02430592 43 6.12625979 44 6.12625979 45 6.15993636 46 6.46795763 47 6.46795763 48 7.40348972 49 7.40348972 50 8.10991618 51 8.10991618 52 8.25667843 53 8.25667843 54 8.28071094 55 8.28071094 56 8.48964680 57 8.64159615 58 8.64159615 59 9.04274811 60 9.22039205 61 9.61938030 62 9.71135230 63 9.71135230 64 9.79552901 65 9.79552901 66 9.87538162 67 9.96087060 68 10.57829741 69 22.57391923 70 23.80382231 Total CPU time for UHF = 1.542 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.972 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 | 0.601002 | 16.354096 | | 2 | 0.675263 | 18.374849 | | 3 | 0.786881 | 21.412124 | | 4 | 0.786881 | 21.412124 | | 5 | 0.882642 | 24.017923 | | 6 | 0.932450 | 25.373247 | | 7 | 0.990683 | 26.957860 | | 8 | 1.014735 | 27.612347 | | 9 | 1.014735 | 27.612347 | | 10 | 1.102155 | 29.991170 | | 11 | 1.102155 | 29.991170 | | 12 | 1.233906 | 33.576305 | | 13 | 1.288215 | 35.054117 | | 14 | 1.288215 | 35.054117 | | 15 | 1.350010 | 36.735634 | | 16 | 1.503416 | 40.910024 | | 17 | 1.580269 | 43.001305 | | 18 | 1.598428 | 43.495445 | | 19 | 1.793928 | 48.815278 | | 20 | 1.849364 | 50.323767 | ------------------------------------------------------------- *** 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| -17.424812 -0.241251| 0.385261 -1.180175| 0.947373 0.972583| -17.059826 -1.389069| | 2| -10.152472 3.714101| -0.032198 -0.606128| 0.965082 0.985309| -10.183546 3.116878| | 3| 5.851671 8.061834| -0.166237 -0.885098| 0.993963 0.971289| 5.686437 7.202147| | 4| 7.408554 11.537108| -0.155909 -1.383849| 0.993441 0.952282| 7.253667 10.219293| | 5| 10.669189 12.668468| -0.434966 -0.750170| 0.985693 0.974624| 10.240446 11.937334| | 6| 10.669189 12.668468| -0.434966 -0.750170| 0.985693 0.974624| 10.240446 11.937334| | 7| 15.291624 17.911163| -0.481261 -0.926333| 0.984839 0.799743| 14.817659 17.170335| | 8| 16.993040 18.763048| -0.392439 -0.796025| 0.986320 0.918231| 16.605970 18.032113| | 9| 16.993040 18.763048| -0.392439 -0.796025| 0.986320 0.918231| 16.605970 18.032113| | 10| 25.418479 27.071586| -0.821639 -0.682123| 0.600476 0.670157| 24.925105 26.614456| | 11| 30.068574 32.458464| 0.091439 0.151893| 0.185381 0.203695| 30.085525 32.489404| | 12| 32.027778 34.395251| -1.881261 -1.368800| 0.126507 0.212783| 31.789785 34.103993| | 13| 44.861566 47.443880| -0.780326 -0.903407| 0.853681 0.610503| 44.195417 46.892347| | 14| 45.857030 47.639395| -0.731240 -1.681966| 0.541529 0.276543| 45.461042 47.174260| | 15| 45.857030 47.639395| -0.731240 -1.681966| 0.541529 0.276543| 45.461042 47.174260| | 16| 52.058450 53.338618| 0.109567 -1.760457| 0.555537 0.302036| 52.119319 52.806898| | 17| 52.058450 53.338618| 0.109567 -1.760457| 0.555537 0.302036| 52.119319 52.806898| | 18| 52.540962 54.556066| -1.111225 -1.464326| 0.728683 0.619961| 51.731230 53.648240| | 19| 52.540962 54.556066| -1.111225 -1.464326| 0.728683 0.619961| 51.731230 53.648240| | 20| 54.021416 55.670012| -0.552815 -0.679025| 0.895267 0.866770| 53.526499 55.081453| | 21| 54.021416 55.670012| -0.552815 -0.679025| 0.895267 0.866770| 53.526499 55.081453| | 22| 60.464601 61.706786| -0.799937 -1.185536| 0.938418 0.684902| 59.713925 60.894810| | 23| 60.464601 61.706786| -0.799937 -1.185536| 0.938418 0.684902| 59.713925 60.894810| | 24| 62.668813 64.710673| -1.046258 -1.464704| 0.516672 0.664261| 62.128241 63.737727| | 25| 71.888536 73.255333| -1.325291 -1.267479| 0.802312 0.723641| 70.825239 72.338133| | 26| 75.740082 76.895585| -1.882198 -1.442651| 0.701694 0.493823| 74.419355 76.183171| | 27| 75.740082 76.895585| -1.882198 -1.442651| 0.701694 0.493823| 74.419355 76.183171| | 28| 82.558985 84.846109| 2.050068 3.527857| 0.085886 0.042012| 82.735057 84.994322| | 29| 83.758338 85.624008| 2.662459 2.915996| 0.256293 0.216593| 84.440706 86.255592| | 30| 103.765743 105.178597| -0.489294 -0.640938| 0.401694 0.303092| 103.569197 104.984334| | 31| 119.637518 121.066311| -0.405310 -0.301918| 0.605560 0.281578| 119.392079 120.981298| | 32| 119.637518 121.066311| -0.405310 -0.301918| 0.605560 0.281578| 119.392079 120.981298| | 33| 120.782682 122.017295| 0.294045 1.084418| 0.541785 0.257663| 120.941992 122.296710| | 34| 122.700998 124.041879| -0.840606 -0.916341| 0.892201 0.890726| 121.951009 123.225670| | 35| 122.700998 124.041879| -0.840606 -0.916341| 0.892201 0.890726| 121.951009 123.225670| | 36| 133.563744 134.732861| -0.872174 -0.741696| 0.787652 0.432016| 132.876774 134.412437| | 37| 153.192885 154.189644| -0.917529 -0.822333| 0.738123 0.800742| 152.515636 153.531167| | 38| 153.192885 154.189644| -0.917529 -0.822333| 0.738123 0.800742| 152.515636 153.531167| | 39| 156.045163 157.015132| -0.498699 -0.513015| 0.932203 0.917797| 155.580275 156.544289| | 40| 156.045163 157.015132| -0.498699 -0.513015| 0.932203 0.917797| 155.580275 156.544289| | 41| 163.023948 163.929714| -0.816815 -0.855936| 0.955827 0.953523| 162.243214 163.113560| | 42| 163.023948 163.929714| -0.816815 -0.855936| 0.955827 0.953523| 162.243214 163.113560| | 43| 165.807996 166.704020| -0.906567 -0.955438| 0.952044 0.948035| 164.944905 165.798231| | 44| 165.807996 166.704020| -0.906567 -0.955438| 0.952044 0.948035| 164.944905 165.798231| | 45| 166.427095 167.620406| -0.803117 -0.708680| 0.596485 0.718929| 165.948048 167.110915| | 46| 175.111977 176.002092| -2.554293 -1.880169| 0.165775 0.309570| 174.688540 175.420047| | 47| 175.111977 176.002092| -2.554293 -1.880169| 0.165775 0.309570| 174.688540 175.420047| | 48| 200.524464 201.459217| -1.058233 -1.299798| 0.474367 0.584733| 200.022473 200.699182| | 49| 200.524464 201.459217| -1.058233 -1.299798| 0.474367 0.584733| 200.022473 200.699182| | 50| 219.401958 220.682060| -3.037454 -1.037004| 0.186251 0.215172| 218.836229 220.458926| | 51| 219.401958 220.682060| -3.037454 -1.037004| 0.186251 0.215172| 218.836229 220.458926| | 52| 223.423315 224.675664| -2.312505 -2.644945| 0.650650 0.386909| 221.918683 223.652312| | 53| 223.423315 224.675664| -2.312505 -2.644945| 0.650650 0.386909| 221.918683 223.652312| | 54| 224.057255 225.329622| -1.974028 -2.121026| 0.659594 0.644285| 222.755198 223.963076| | 55| 224.057255 225.329622| -1.974028 -2.121026| 0.659594 0.644285| 222.755198 223.963076| | 56| 229.823775 231.015056| -1.892307 -2.373501| 0.432573 0.250394| 229.005213 230.420745| | 57| 234.015746 235.149809| -2.858898 -0.613577| 0.193493 0.108335| 233.462569 235.083337| | 58| 234.015746 235.149809| -2.858898 -0.613577| 0.193493 0.108335| 233.462569 235.083337| | 59| 244.831685 246.065710| -2.493160 -2.572716| 0.758036 0.745789| 242.941780 244.147007| | 60| 249.882492 250.899647| -2.147740 -1.769756| 0.272094 0.590953| 249.298106 249.853805| | 61| 260.420715 261.756671| -2.267355 -2.228153| 0.422925 0.484676| 259.461795 260.676738| | 62| 263.003694 264.259356| -1.760224 -1.751503| 0.740302 0.690436| 261.700596 263.050055| | 63| 263.003694 264.259356| -1.760224 -1.751503| 0.740302 0.690436| 261.700596 263.050055| | 64| 265.314093 266.549921| -1.874986 -1.962060| 0.860021 0.851051| 263.701565 264.880108| | 65| 265.314093 266.549921| -1.874986 -1.962060| 0.860021 0.851051| 263.701565 264.880108| | 66| 267.157394 268.722821| -2.755495 -3.056384| 0.646954 0.586912| 265.374716 266.928991| | 67| 269.449552 271.049095| -2.870456 -3.210409| 0.583005 0.507443| 267.776061 269.419996| | 68| 286.723822 287.850134| -6.280600 -5.216041| 0.073086 0.075210| 286.264797 287.457833| | 69| 613.898432 614.267630| -0.929092 -0.931870| 0.968164 0.967953| 612.998918 613.365623| | 70| 647.355425 647.734998| -0.836166 -0.836167| 0.840344 0.839785| 646.652759 647.032797| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -1.389069 eV UG0W0 HOMO-LUMO gap : -1.389069 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -0.982610 au RPA@UG0W0 correlation energy: -0.030397 au GM@UG0W0 total energy : -1.010143 au GM@UG0W0 correlation energy: -0.057930 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.101226 | -2.754505 | | 2 | 0.025862 | 0.703736 | | 3 | 0.241863 | 6.581422 | | 4 | 0.333178 | 9.066242 | | 5 | 0.408993 | 11.129269 | | 6 | 0.420723 | 11.448464 | | 7 | 0.456594 | 12.424557 | | 8 | 0.456594 | 12.424557 | | 9 | 0.601599 | 16.370354 | | 10 | 0.621698 | 16.917257 | | 11 | 0.621698 | 16.917257 | | 12 | 0.654637 | 17.813579 | | 13 | 0.690208 | 18.781512 | | 14 | 0.769994 | 20.952604 | | 15 | 0.769994 | 20.952604 | | 16 | 0.872929 | 23.753609 | | 17 | 0.955321 | 25.995619 | | 18 | 0.955321 | 25.995619 | | 19 | 1.047066 | 28.492120 | | 20 | 1.183657 | 32.208951 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -2.754505 eV f = 0.0000 = 0.0175 ------------------------------------------------------------- 1A -> 2B = -0.177098 1A -> 4B = 0.161069 2A -> 1B = 0.936854 2A -> 3B = -0.244236 ------------------------------------------------------------- Excitation n. 2: 0.703736 eV f = 0.0000 = 1.9963 ------------------------------------------------------------- 1A -> 1B = -0.678458 1A -> 3B = 0.223129 2A -> 2B = 0.585510 2A -> 4B = -0.371878 ------------------------------------------------------------- Excitation n. 3: 6.581422 eV f = 0.0000 = 0.1689 ------------------------------------------------------------- 1A -> 1B = 0.624475 1A -> 3B = -0.186121 2A -> 2B = 0.747738 ------------------------------------------------------------- Excitation n. 4: 9.066242 eV f = 0.0000 = 0.9342 ------------------------------------------------------------- 1A -> 2B = -0.139185 1A -> 4B = 0.228902 2A -> 1B = -0.309590 2A -> 3B = -0.905334 ------------------------------------------------------------- Excitation n. 5: 11.129269 eV f = 0.0000 = 0.1753 ------------------------------------------------------------- 1A -> 2B = -0.864819 1A -> 4B = 0.304898 2A -> 1B = -0.155904 2A -> 3B = 0.264464 2A -> 7B = -0.250502 ------------------------------------------------------------- Excitation n. 6: 11.448464 eV f = 0.0000 = 0.8938 ------------------------------------------------------------- 1A -> 1B = -0.318029 1A -> 3B = -0.238659 2A -> 2B = 0.288978 2A -> 4B = 0.861780 ------------------------------------------------------------- Excitation n. 7: 12.424557 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.150553 2A -> 5B = -0.972236 2A -> 6B = 0.170150 ------------------------------------------------------------- Excitation n. 8: 12.424557 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = -0.150553 2A -> 5B = 0.170150 2A -> 6B = 0.972236 ------------------------------------------------------------- Excitation n. 9: 16.370354 eV f = 0.0000 = 0.9764 ------------------------------------------------------------- 1A -> 1B = -0.217294 1A -> 3B = -0.910723 1A -> 7B = 0.105935 2A -> 4B = -0.306878 ------------------------------------------------------------- Excitation n. 10: 16.917257 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.721112 2A -> 8B = -0.678946 2A -> 9B = -0.112709 ------------------------------------------------------------- Excitation n. 11: 16.917257 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.721112 2A -> 8B = -0.112709 2A -> 9B = 0.678946 ------------------------------------------------------------- Excitation n. 12: 17.813579 eV f = 0.0000 = 0.9749 ------------------------------------------------------------- 1A -> 2B = 0.347611 1A -> 4B = 0.235901 2A -> 7B = -0.900140 ------------------------------------------------------------- Excitation n. 13: 18.781512 eV f = 0.0000 = 0.9113 ------------------------------------------------------------- 1A -> 2B = 0.283271 1A -> 4B = 0.862950 1A -> 10B = -0.112907 2A -> 3B = 0.206153 2A -> 7B = 0.328873 ------------------------------------------------------------- Excitation n. 14: 20.952604 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.687653 2A -> 8B = 0.716469 ------------------------------------------------------------- Excitation n. 15: 20.952604 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.687653 2A -> 9B = -0.716469 ------------------------------------------------------------- Excitation n. 16: 23.753609 eV f = 0.0000 = 0.9754 ------------------------------------------------------------- 1A -> 3B = 0.119036 1A -> 7B = 0.887102 2A -> 10B = -0.429929 ------------------------------------------------------------- Excitation n. 17: 25.995619 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.979612 1A -> 9B = -0.107812 2A -> 5B = -0.152514 ------------------------------------------------------------- Excitation n. 18: 25.995619 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.107812 1A -> 9B = 0.979612 2A -> 6B = 0.152514 ------------------------------------------------------------- Excitation n. 19: 28.492120 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 7B = 0.426354 2A -> 10B = 0.890088 ------------------------------------------------------------- Excitation n. 20: 32.208951 eV f = 0.0000 = 0.9959 ------------------------------------------------------------- 1A -> 4B = 0.123596 1A -> 10B = 0.250339 1A -> 12B = -0.242868 2A -> 11B = -0.922567 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 = -0.9522131657 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.537 seconds Total CPU time for QuAcK = 18.224 seconds