210 significant shell pairs computed in 0.000115 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 2.950164 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 6.4250688266 ------------------ Nuclear repulsion energy = 0.1556403561 ------------------ 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 = 0.895 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9924961612 | -0.6226038812 | 1.000000 | | 2 | -0.9988996623 | -0.6251568972 | 0.013590 | | 3 | -0.9996017014 | -0.6255154651 | 0.005546 | | 4 | -0.9996969609 | -0.6256225496 | 0.002225 | | 5 | -0.9997109467 | -0.6256637731 | 0.000885 | | 6 | -0.9997130554 | -0.6256802895 | 0.000351 | | 7 | -0.9997133765 | -0.6256869085 | 0.000139 | | 8 | -0.9997134257 | -0.6256895501 | 0.000055 | | 9 | -0.9997134332 | -0.6256906008 | 0.000022 | | 10 | -0.9997134344 | -0.6256910178 | 0.000009 | | 11 | -0.9997134345 | -0.6256911830 | 0.000003 | | 12 | -0.9997134346 | -0.6256912484 | 0.000001 | | 13 | -0.9997134346 | -0.6256912743 | 0.000001 | | 14 | -0.9997134346 | -0.6256912845 | 0.000000 | | 15 | -0.9997134346 | -0.6256912886 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3107030297 au One-electron a energy: -1.3107030297 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0015478670 au Kinetic a energy: 1.0015478670 au Kinetic b energy: 0.0000000000 au Potential energy: -2.3122508967 au Potential a energy: -2.3122508967 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.1553492391 au Two-electron aa energy: 0.1553492391 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.7810405276 au Hartree aa energy: 0.7810405276 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6256912886 au Exchange a energy: -0.6256912886 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.1553537907 au Nuclear repulsion: 0.1556403561 au UHF energy: -0.9997134346 au ------------------------------------------------- UHF HOMO a energy: -13.421025 eV UHF LUMO a energy: 6.178381 eV UHF HOMOa-LUMOa gap: 19.599406 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.832686 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 -0.70621342 0.72404614 -0.00454826 -0.08485398 0.06978690 2 0.00348063 -0.00345237 0.14456484 -0.19168963 0.03199550 3 0.00620795 -0.00463080 -1.65122440 1.95684652 -0.45526715 4 0.00434471 0.00064366 1.25170797 -1.57734578 0.28953928 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00032311 -0.00028508 0.04181568 0.05682625 -0.56360404 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00084978 0.00069578 -0.14897307 -0.20239205 2.03827391 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 -0.00092092 -0.00100149 0.09458674 0.13100721 -1.07178446 14 -0.00050500 0.00051239 0.01575513 -0.01720662 0.00445131 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 -0.00050500 0.00051239 0.01575513 -0.01720662 0.00445131 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 -0.00050658 0.00050790 0.01580428 -0.01690458 0.00721047 20 -0.00066271 0.00068222 0.17523929 -0.20490950 0.05699432 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 -0.00066271 0.00068222 0.17523929 -0.20490950 0.05699432 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 -0.00076093 0.00058737 0.17629581 -0.20448764 0.04552018 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28 -0.00018601 -0.00015783 0.02699294 0.03669794 -0.36813986 29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 33 -0.00018601 -0.00015783 0.02699294 0.03669794 -0.36813986 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35 -0.00043829 -0.00037332 0.06020099 0.08175243 -0.82411029 36 -0.70621250 -0.72404724 -0.00454811 0.08485403 0.06978688 37 0.00348061 0.00345236 0.14456480 0.19168966 0.03199563 38 0.00620792 0.00463070 -1.65122398 -1.95684677 -0.45526824 39 0.00434488 -0.00064341 1.25170764 1.57734595 0.28954010 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42 0.00032307 -0.00028514 -0.04181571 0.05682606 0.56360381 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 45 -0.00084966 0.00069600 0.14897317 -0.20239134 -2.03827309 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 48 0.00092079 -0.00100166 -0.09458679 0.13100684 1.07178390 49 -0.00050500 -0.00051239 0.01575513 0.01720663 0.00445132 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52 -0.00050500 -0.00051239 0.01575513 0.01720663 0.00445132 53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 54 -0.00050658 -0.00050790 0.01580427 0.01690458 0.00721048 55 -0.00066271 -0.00068222 0.17523925 0.20490953 0.05699444 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 58 -0.00066271 -0.00068222 0.17523925 0.20490953 0.05699444 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 60 -0.00076093 -0.00058736 0.17629577 0.20448767 0.04552029 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00018599 -0.00015787 -0.02699296 0.03669781 0.36813971 64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 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-2.49561928 -5.92126790 0.00000000 0.00000000 0.00000000 44 5.92126790 -2.49561928 0.00000000 0.00000000 0.00000000 45 0.00000000 0.00000000 6.82537708 0.07031002 0.16956601 46 0.18607052 0.44148296 0.00000000 0.00000000 0.00000000 47 -0.44148296 0.18607052 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -0.55782300 0.01559876 -0.06296621 49 0.00000000 0.00000000 -0.02323141 3.49711501 3.52637089 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00056124 0.00133164 0.00000000 0.00000000 0.00000000 52 0.00000000 0.00000000 -0.02323141 3.49711501 3.52637089 53 -0.00133164 0.00056124 0.00000000 0.00000000 0.00000000 54 0.00000000 0.00000000 -0.04787319 3.50050683 3.51923602 55 0.00000000 0.00000000 0.05293624 3.25210311 3.30473500 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.00045297 -0.00107474 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 0.05293624 3.25210311 3.30473500 59 0.00107474 -0.00045297 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.07387118 3.24322358 3.31988513 61 1.39819416 3.31744600 0.00000000 0.00000000 0.00000000 62 -1.48360695 0.62529144 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -1.68703149 -0.01729998 -0.03085677 64 0.62529144 1.48360695 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.62537857 1.48381369 0.00000000 0.00000000 0.00000000 67 -3.31744600 1.39819416 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -1.68703149 -0.01729998 -0.03085677 69 -1.48381369 0.62537857 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -3.77624576 -0.03823323 -0.07041642 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.50679096 2 -0.49321359 3 0.22705132 4 0.26215642 5 0.43237904 6 0.47106703 7 0.47106703 8 0.48565912 9 0.48565912 10 0.56599417 11 1.12528080 12 1.13087513 13 1.75597872 14 1.81413863 15 1.81413863 16 1.83725077 17 1.83725077 18 1.93470078 19 2.06797597 20 2.06797597 21 2.06825453 22 2.06825453 23 2.06828133 24 2.06828133 25 2.06865145 26 2.06865145 27 2.07020608 28 2.09053776 29 3.03976242 30 3.07641165 31 4.37177966 32 4.41966863 33 4.41966863 34 4.44267533 35 4.44267533 36 4.55078484 37 6.05521890 38 6.05521890 39 6.05522209 40 6.05522209 41 6.05523104 42 6.05523104 43 6.05523144 44 6.05523144 45 6.05524728 46 6.05524728 47 6.05524744 48 6.05524744 49 6.05530991 50 6.05547913 51 8.12100515 52 8.12100515 53 8.12116361 54 8.12116361 55 8.12117645 56 8.12117645 57 8.12132130 58 8.12132130 59 8.12153089 60 8.12613740 61 9.62841441 62 9.65203439 63 9.67420265 64 9.69493362 65 9.69493362 66 9.70625931 67 9.70625931 68 9.75866290 69 22.25808119 70 22.61046511 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.03060065 2 0.06635567 3 0.35219764 4 0.36120431 5 0.49641449 6 0.53706414 7 0.53706414 8 0.55240513 9 0.55240513 10 0.63579983 11 1.21897258 12 1.22688023 13 1.82732711 14 1.88343609 15 1.88343609 16 1.90589307 17 1.90589307 18 1.99864475 19 2.11284437 20 2.11284437 21 2.11308305 22 2.11308305 23 2.11310706 24 2.11310706 25 2.11344223 26 2.11344223 27 2.11525443 28 2.13684923 29 3.11598989 30 3.15176077 31 4.42109226 32 4.46811403 33 4.46811403 34 4.49073383 35 4.49073383 36 4.59712825 37 6.08695676 38 6.08695676 39 6.08695697 40 6.08695697 41 6.08696803 42 6.08696803 43 6.08696820 44 6.08696820 45 6.08698596 46 6.08698596 47 6.08698613 48 6.08698613 49 6.08704905 50 6.08720915 51 8.16520758 52 8.16520758 53 8.16536087 54 8.16536087 55 8.16537303 56 8.16537303 57 8.16551289 58 8.16551289 59 8.16574169 60 8.17028469 61 9.68906843 62 9.71380141 63 9.71908811 64 9.73809468 65 9.73809468 66 9.74929468 67 9.74929468 68 9.80119384 69 22.27008597 70 22.62254828 Total CPU time for UHF = 1.192 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.134 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 | 0.738743 | 20.102234 | | 2 | 0.746473 | 20.312570 | | 3 | 0.790350 | 21.506517 | | 4 | 0.797802 | 21.709288 | | 5 | 0.948107 | 25.799311 | | 6 | 0.966016 | 26.286625 | | 7 | 0.975225 | 26.537234 | | 8 | 0.975225 | 26.537234 | | 9 | 0.978398 | 26.623552 | | 10 | 0.978398 | 26.623552 | | 11 | 1.042004 | 28.354363 | | 12 | 1.042004 | 28.354363 | | 13 | 1.045093 | 28.438425 | | 14 | 1.045093 | 28.438425 | | 15 | 1.102256 | 29.993912 | | 16 | 1.108564 | 30.165558 | | 17 | 1.627094 | 44.275475 | | 18 | 1.628152 | 44.304278 | | 19 | 1.705133 | 46.399043 | | 20 | 1.706100 | 46.425349 | ------------------------------------------------------------- *** 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| -13.790484 0.832686| 0.022491 -0.706261| 0.964589 0.983728| -13.768789 0.137917| | 2| -13.421025 1.805630| 0.009489 -0.827522| 0.964317 0.980724| -13.411875 0.994059| | 3| 6.178381 9.583786| -0.165768 -1.064674| 0.993618 0.967429| 6.013671 8.553790| | 4| 7.133640 9.828870| -0.135042 -0.910490| 0.994951 0.971654| 6.999279 8.944189| | 5| 11.765633 13.508126| -0.258492 -0.532889| 0.991433 0.979728| 11.509356 12.986040| | 6| 12.818387 14.614260| -0.281802 -0.561283| 0.990859 0.979100| 12.539161 14.064707| | 7| 12.818387 14.614260| -0.281802 -0.561283| 0.990859 0.979100| 12.539161 14.064707| | 8| 13.215458 15.031709| -0.293181 -0.580210| 0.990486 0.978102| 12.925066 14.464205| | 9| 13.215458 15.031709| -0.293181 -0.580210| 0.990486 0.978102| 12.925066 14.464205| | 10| 15.401486 17.300995| -0.359697 -0.706934| 0.988030 0.966515| 15.046095 16.617733| | 11| 30.620450 33.169933| -0.530258 -0.326435| 0.810339 0.581907| 30.190762 32.979978| | 12| 30.772680 33.385111| -0.582610 -0.559314| 0.808883 0.486532| 30.301417 33.112988| | 13| 47.782615 49.724103| -0.687701 -0.821777| 0.931551 0.911222| 47.141986 48.975282| | 14| 49.365227 51.250907| -0.826651 -1.014352| 0.949075 0.933163| 48.580672 50.304351| | 15| 49.365227 51.250907| -0.826651 -1.014352| 0.949075 0.933163| 48.580672 50.304351| | 16| 49.994140 51.861992| -0.865348 -1.064844| 0.946729 0.931111| 49.174890 50.870505| | 17| 49.994140 51.861992| -0.865348 -1.064844| 0.946729 0.931111| 49.174890 50.870505| | 18| 52.645890 54.385894| -0.946583 -1.182427| 0.766199 0.836736| 51.920619 53.396514| | 19| 56.272492 57.493424| -0.551580 -0.647462| 0.949804 0.947190| 55.748600 56.880154| | 20| 56.272492 57.493424| -0.551580 -0.647462| 0.949804 0.947190| 55.748600 56.880154| | 21| 56.280073 57.499918| -0.560060 -0.660114| 0.955696 0.950932| 55.744825 56.872194| | 22| 56.280073 57.499918| -0.560060 -0.660114| 0.955696 0.950932| 55.744825 56.872194| | 23| 56.280802 57.500572| -0.558639 -0.658568| 0.955600 0.950824| 55.746966 56.874390| | 24| 56.280802 57.500572| -0.558639 -0.658568| 0.955600 0.950824| 55.746966 56.874390| | 25| 56.290873 57.509692| -0.539316 -0.635780| 0.951363 0.947135| 55.777788 56.907523| | 26| 56.290873 57.509692| -0.539316 -0.635780| 0.951363 0.947135| 55.777788 56.907523| | 27| 56.333177 57.559005| -0.579984 -0.666641| 0.846867 0.921519| 55.842007 56.944683| | 28| 56.886430 58.146629| -0.702803 -0.809870| 0.697116 0.896589| 56.396495 57.420509| | 29| 82.716149 84.790404| -1.445988 1.709794| 0.090426 0.144670| 82.585394 85.037760| | 30| 83.713425 85.763779| 0.693125 0.358294| 0.536490 0.612264| 84.085280 85.983149| | 31| 118.962184 120.304048| -0.531783 -0.535874| 0.803115 0.807218| 118.535101 119.871481| | 32| 120.265309 121.583576| -0.681208 -0.732018| 0.783693 0.885893| 119.731452 120.935085| | 33| 120.265309 121.583576| -0.681208 -0.732018| 0.783693 0.885893| 119.731452 120.935085| | 34| 120.891353 122.199092| -0.690626 -0.800703| 0.790189 0.769555| 120.345628 121.582907| | 35| 120.891353 122.199092| -0.690626 -0.800703| 0.790189 0.769555| 120.345628 121.582907| | 36| 123.833163 125.094232| -0.818494 -0.878275| 0.830265 0.889139| 123.153596 124.313323| | 37| 164.770899 165.634530| -0.762323 -0.800723| 0.959753 0.957734| 164.039257 164.867651| | 38| 164.770899 165.634530| -0.762323 -0.800723| 0.959753 0.957734| 164.039257 164.867651| | 39| 164.770986 165.634536| -0.762394 -0.800752| 0.959787 0.957748| 164.039250 164.867617| | 40| 164.770986 165.634536| -0.762394 -0.800752| 0.959787 0.957748| 164.039250 164.867617| | 41| 164.771229 165.634837| -0.763110 -0.801544| 0.960012 0.957886| 164.038635 164.867048| | 42| 164.771229 165.634837| -0.763110 -0.801544| 0.960012 0.957886| 164.038635 164.867048| | 43| 164.771240 165.634841| -0.763119 -0.801544| 0.960012 0.957886| 164.038637 164.867053| | 44| 164.771240 165.634841| -0.763119 -0.801544| 0.960012 0.957886| 164.038637 164.867053| | 45| 164.771671 165.635325| -0.763606 -0.802081| 0.960072 0.957949| 164.038554 164.866971| | 46| 164.771671 165.635325| -0.763606 -0.802081| 0.960072 0.957949| 164.038554 164.866971| | 47| 164.771676 165.635329| -0.763606 -0.802081| 0.960072 0.957949| 164.038558 164.866976| | 48| 164.771676 165.635329| -0.763606 -0.802081| 0.960072 0.957949| 164.038558 164.866976| | 49| 164.773375 165.637041| -0.761703 -0.800241| 0.959806 0.957625| 164.042289 164.870711| | 50| 164.777980 165.641398| -0.762580 -0.800827| 0.959009 0.957336| 164.046659 164.874737| | 51| 220.983806 222.186615| -2.226224 -2.321646| 0.863454 0.856091| 219.061564 220.199075| | 52| 220.983806 222.186615| -2.226224 -2.321646| 0.863454 0.856091| 219.061564 220.199075| | 53| 220.988118 222.190787| -2.236245 -2.331559| 0.865281 0.858376| 219.053138 220.189432| | 54| 220.988118 222.190787| -2.236245 -2.331559| 0.865281 0.858376| 219.053138 220.189432| | 55| 220.988467 222.191118| -2.236247 -2.331559| 0.865274 0.858369| 219.053501 220.189779| | 56| 220.988467 222.191118| -2.236247 -2.331559| 0.865274 0.858369| 219.053501 220.189779| | 57| 220.992409 222.194923| -2.227370 -2.322917| 0.863502 0.856247| 219.069070 220.205934| | 58| 220.992409 222.194923| -2.227370 -2.322917| 0.863502 0.856247| 219.069070 220.205934| | 59| 220.998112 222.201149| -2.219934 -2.321591| 0.850797 0.849363| 219.109400 220.229277| | 60| 221.123462 222.324771| -2.238284 -2.335022| 0.859621 0.853072| 219.199384 220.332828| | 61| 262.002501 263.652981| -2.954839 -2.568222| 0.432741 0.575706| 260.723822 262.174441| | 62| 262.645234 264.326000| -2.742006 -2.910166| 0.822785 0.855683| 260.389152 261.835821| | 63| 263.248463 264.469858| -1.683426 -1.842382| 0.928338 0.916114| 261.685675 262.782026| | 64| 263.812581 264.987053| -1.693355 -1.760987| 0.929862 0.926724| 262.237995 263.355105| | 65| 263.812581 264.987053| -1.693355 -1.760987| 0.929862 0.926724| 262.237995 263.355105| | 66| 264.120769 265.291821| -1.714845 -1.783145| 0.928760 0.925442| 262.528089 263.641624| | 67| 264.120769 265.291821| -1.714845 -1.783145| 0.928760 0.925442| 262.528089 263.641624| | 68| 265.546743 266.704069| -1.792877 -1.866509| 0.914566 0.915758| 263.907038 264.994800| | 69| 605.673239 605.999906| -0.849289 -0.852376| 0.972457 0.972243| 604.847342 605.171189| | 70| 615.262094 615.590894| -1.287205 -1.294797| 0.933269 0.932305| 614.060787 614.383748| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: 0.137917 eV UG0W0 HOMO-LUMO gap : 0.137917 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.028029 au RPA@UG0W0 correlation energy: -0.028316 au GM@UG0W0 total energy : -1.053902 au GM@UG0W0 correlation energy: -0.054189 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.023510 | 0.639752 | | 2 | 0.023980 | 0.652527 | | 3 | 0.358050 | 9.743043 | | 4 | 0.358173 | 9.746383 | | 5 | 0.458354 | 12.472459 | | 6 | 0.459260 | 12.497113 | | 7 | 0.578400 | 15.739062 | | 8 | 0.582638 | 15.854384 | | 9 | 0.597980 | 16.271852 | | 10 | 0.597980 | 16.271852 | | 11 | 0.598614 | 16.289119 | | 12 | 0.598614 | 16.289119 | | 13 | 0.701364 | 19.085085 | | 14 | 0.701514 | 19.089166 | | 15 | 0.872274 | 23.735792 | | 16 | 0.872274 | 23.735792 | | 17 | 0.873026 | 23.756242 | | 18 | 0.873026 | 23.756242 | | 19 | 0.883507 | 24.041452 | | 20 | 0.889370 | 24.200978 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.639752 eV f = 0.0000 = 0.0032 ------------------------------------------------------------- 1A -> 2B = -0.619253 1A -> 4B = 0.261089 2A -> 1B = -0.669087 2A -> 3B = 0.303721 ------------------------------------------------------------- Excitation n. 2: 0.652527 eV f = 0.0000 = 1.9969 ------------------------------------------------------------- 1A -> 1B = -0.640994 1A -> 3B = 0.294558 2A -> 2B = -0.648838 2A -> 4B = 0.269704 ------------------------------------------------------------- Excitation n. 3: 9.743043 eV f = 0.0000 = 0.2634 ------------------------------------------------------------- 1A -> 1B = 0.748604 1A -> 3B = 0.138509 2A -> 2B = -0.630466 2A -> 4B = 0.106847 ------------------------------------------------------------- Excitation n. 4: 9.746383 eV f = 0.0000 = 0.2811 ------------------------------------------------------------- 1A -> 2B = 0.639030 1A -> 4B = -0.135643 2A -> 1B = -0.728645 2A -> 3B = -0.179492 ------------------------------------------------------------- Excitation n. 5: 12.472459 eV f = 0.0000 = 0.9665 ------------------------------------------------------------- 1A -> 1B = 0.152888 1A -> 3B = 0.630282 1A -> 5B = -0.122757 2A -> 2B = 0.413016 2A -> 4B = 0.612736 ------------------------------------------------------------- Excitation n. 6: 12.497113 eV f = 0.0000 = 0.9350 ------------------------------------------------------------- 1A -> 2B = -0.445409 1A -> 4B = -0.557869 2A -> 1B = -0.129186 2A -> 3B = -0.664205 2A -> 5B = 0.120405 ------------------------------------------------------------- Excitation n. 7: 15.739062 eV f = 0.0000 = 0.9100 ------------------------------------------------------------- 1A -> 4B = -0.402166 1A -> 10B = -0.440672 2A -> 3B = 0.401561 2A -> 5B = 0.685175 ------------------------------------------------------------- Excitation n. 8: 15.854384 eV f = 0.0000 = 0.8992 ------------------------------------------------------------- 1A -> 3B = 0.443893 1A -> 5B = 0.649845 2A -> 4B = -0.390289 2A -> 10B = -0.461742 ------------------------------------------------------------- Excitation n. 9: 16.271852 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.668982 2A -> 6B = 0.356633 2A -> 7B = 0.647901 ------------------------------------------------------------- Excitation n. 10: 16.271852 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = -0.668982 2A -> 6B = -0.647901 2A -> 7B = 0.356633 ------------------------------------------------------------- Excitation n. 11: 16.289119 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.376126 1A -> 7B = -0.595336 2A -> 8B = -0.705386 ------------------------------------------------------------- Excitation n. 12: 16.289119 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.595336 1A -> 7B = 0.376126 2A -> 9B = -0.705386 ------------------------------------------------------------- Excitation n. 13: 19.085085 eV f = 0.0000 = 0.8911 ------------------------------------------------------------- 1A -> 3B = -0.526311 1A -> 5B = 0.510936 2A -> 4B = 0.612359 2A -> 10B = -0.286552 ------------------------------------------------------------- Excitation n. 14: 19.089166 eV f = 0.0000 = 0.8895 ------------------------------------------------------------- 1A -> 4B = -0.654122 1A -> 10B = 0.248804 2A -> 3B = 0.499760 2A -> 5B = -0.505479 ------------------------------------------------------------- Excitation n. 15: 23.735792 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.707841 2A -> 8B = 0.368606 2A -> 9B = 0.602053 ------------------------------------------------------------- Excitation n. 16: 23.735792 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 7B = -0.707841 2A -> 8B = 0.602053 2A -> 9B = -0.368606 ------------------------------------------------------------- Excitation n. 17: 23.756242 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.600562 1A -> 9B = -0.434442 2A -> 6B = 0.610618 2A -> 7B = 0.278606 ------------------------------------------------------------- Excitation n. 18: 23.756242 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.434442 1A -> 9B = 0.600562 2A -> 6B = -0.278606 2A -> 7B = 0.610618 ------------------------------------------------------------- Excitation n. 19: 24.041452 eV f = 0.0000 = 0.9954 ------------------------------------------------------------- 1A -> 3B = -0.105095 1A -> 5B = -0.537412 2A -> 10B = -0.832923 ------------------------------------------------------------- Excitation n. 20: 24.200978 eV f = 0.0000 = 0.9947 ------------------------------------------------------------- 1A -> 10B = 0.855876 2A -> 3B = 0.108391 2A -> 5B = 0.499276 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 = -0.9997134346 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.531 seconds Total CPU time for QuAcK = 17.753 seconds