206 significant shell pairs computed in 0.000116 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 2.852239 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 7.1809592767 ------------------ Nuclear repulsion energy = 0.1392571607 ------------------ 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 = 0.788 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9934854781 | -0.6218485982 | 1.000000 | | 2 | -0.9991834018 | -0.6247298844 | 0.010560 | | 3 | -0.9997529386 | -0.6250827624 | 0.004292 | | 4 | -0.9998286532 | -0.6251812926 | 0.001716 | | 5 | -0.9998397721 | -0.6252181913 | 0.000680 | | 6 | -0.9998414536 | -0.6252328039 | 0.000269 | | 7 | -0.9998417102 | -0.6252386306 | 0.000106 | | 8 | -0.9998417495 | -0.6252409508 | 0.000042 | | 9 | -0.9998417556 | -0.6252418728 | 0.000016 | | 10 | -0.9998417565 | -0.6252422386 | 0.000006 | | 11 | -0.9998417566 | -0.6252423836 | 0.000003 | | 12 | -0.9998417567 | -0.6252424409 | 0.000001 | | 13 | -0.9998417567 | -0.6252424637 | 0.000000 | | 14 | -0.9998417567 | -0.6252424726 | 0.000000 | | 15 | -0.9998417567 | -0.6252424762 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.2782750571 au One-electron a energy: -1.2782750571 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0004279921 au Kinetic a energy: 1.0004279921 au Kinetic b energy: 0.0000000000 au Potential energy: -2.2787030492 au Potential a energy: -2.2787030492 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.1391761397 au Two-electron aa energy: 0.1391761397 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.7644186159 au Hartree aa energy: 0.7644186159 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6252424762 au Exchange a energy: -0.6252424762 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.1390989174 au Nuclear repulsion: 0.1392571607 au UHF energy: -0.9998417567 au ------------------------------------------------- UHF HOMO a energy: -13.507247 eV UHF LUMO a energy: 5.949538 eV UHF HOMOa-LUMOa gap: 19.456786 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.903845 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 -0.70995324 -0.71989036 0.00524707 0.09115324 0.04494592 2 0.00350400 0.00348095 0.14896833 0.18649721 -0.01234591 3 0.00642426 0.00444718 -1.65841443 -1.96444921 0.19880132 4 0.00268281 0.00112178 1.27608909 1.52923219 -0.23881600 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00003700 0.00006830 0.06094432 -0.08345663 0.54393451 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00002233 -0.00008801 -0.21974283 0.30090888 -1.96494069 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 -0.00043534 0.00051715 0.11368120 -0.16136576 1.06666550 14 -0.00051621 -0.00050346 0.01580448 0.01757008 -0.00127485 15 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44 0.00000000 0.00000000 0.00000000 0.66204699 -6.33979413 45 1.81424712 -1.51135488 6.00749660 0.00000000 0.00000000 46 0.00000000 0.00000000 0.00000000 0.46768997 0.04883956 47 0.00000000 0.00000000 0.00000000 -0.04883956 0.46768997 48 -0.11325134 0.09065248 -0.44028271 0.00000000 0.00000000 49 -0.40076303 -0.40045763 0.13209871 0.00000000 0.00000000 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00000000 0.00000000 0.00000000 -0.00022786 -0.00002379 52 -0.40076303 -0.40045763 0.13209871 0.00000000 0.00000000 53 0.00000000 0.00000000 0.00000000 0.00002379 -0.00022786 54 -0.38925949 -0.41284941 0.13071389 0.00000000 0.00000000 55 0.65164633 0.65606177 -0.21638564 0.00000000 0.00000000 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00000000 0.00000000 0.00000000 0.00018096 0.00001890 58 0.65164633 0.65606177 -0.21638564 0.00000000 0.00000000 59 0.00000000 0.00000000 0.00000000 -0.00001890 0.00018096 60 0.64135482 0.66726349 -0.21478767 0.00000000 0.00000000 61 0.00000000 0.00000000 0.00000000 3.55781199 0.37153236 62 0.00000000 0.00000000 0.00000000 -0.16615432 1.59110189 63 -0.46346627 0.38712261 -1.51040000 0.00000000 0.00000000 64 0.00000000 0.00000000 0.00000000 1.59110189 0.16615432 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 1.59107631 0.16615165 67 0.00000000 0.00000000 0.00000000 -0.37153236 3.55781199 68 -0.46346627 0.38712261 -1.51040000 0.00000000 0.00000000 69 0.00000000 0.00000000 0.00000000 -0.16615165 1.59107631 70 -1.03451480 0.86361006 -3.37774165 0.00000000 0.00000000 66 67 68 69 70 1 0.00000000 0.00000000 -2.58074126 54.12520942 54.23535083 2 0.00000000 0.00000000 0.51527282 -26.24370364 -26.27013381 3 0.00000000 0.00000000 1.82205605 -31.86882887 -32.03438929 4 0.00000000 0.00000000 0.62162317 -15.26552643 -15.18106914 5 0.91331903 0.30673501 0.00000000 0.00000000 0.00000000 6 0.30673501 -0.91331903 0.00000000 0.00000000 0.00000000 7 0.00000000 0.00000000 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0.00000000 0.00000000 0.00000000 25 0.00000000 0.00000000 -0.19274237 3.25939373 3.29651638 26 3.40110678 1.14224984 0.00000000 0.00000000 0.00000000 27 0.51082966 -1.52102119 0.00000000 0.00000000 0.00000000 28 0.00000000 0.00000000 -1.59450655 -0.04179461 0.07149291 29 1.52102119 0.51082966 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 1.52104512 0.51083769 0.00000000 0.00000000 0.00000000 32 1.14224984 -3.40110678 0.00000000 0.00000000 0.00000000 33 0.00000000 0.00000000 -1.59450655 -0.04179461 0.07149291 34 0.51083769 -1.52104512 0.00000000 0.00000000 0.00000000 35 0.00000000 0.00000000 -3.56678237 -0.09577750 0.16269244 36 0.00000000 0.00000000 2.58074767 54.12507144 -54.23548852 37 0.00000000 0.00000000 -0.51527439 -26.24363681 26.27020057 38 0.00000000 0.00000000 -1.82205997 -31.86874737 32.03447036 39 0.00000000 0.00000000 -0.62162501 -15.26548781 15.18110798 40 -0.91337830 -0.30675491 0.00000000 0.00000000 0.00000000 41 -0.30675491 0.91337830 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -0.99535781 0.05923012 0.09844426 43 6.06552060 2.03708392 0.00000000 0.00000000 0.00000000 44 2.03708392 -6.06552060 0.00000000 0.00000000 0.00000000 45 0.00000000 0.00000000 6.40623943 -0.21925137 -0.36629269 46 -0.44958471 -0.15099145 0.00000000 0.00000000 0.00000000 47 -0.15099145 0.44958471 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -0.50018492 0.05662056 0.08431339 49 0.00000000 0.00000000 -0.11437911 3.50541176 -3.51616107 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -0.00021586 -0.00007250 0.00000000 0.00000000 0.00000000 52 0.00000000 0.00000000 -0.11437911 3.50541176 -3.51616107 53 -0.00007250 0.00021586 0.00000000 0.00000000 0.00000000 54 0.00000000 0.00000000 -0.12387832 3.51328227 -3.50633902 55 0.00000000 0.00000000 0.18451768 3.27312950 -3.27958599 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00017179 0.00005770 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 0.18451768 3.27312950 -3.27958599 59 0.00005770 -0.00017179 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.19274272 3.25938534 -3.29652467 61 -3.40132849 -1.14232430 0.00000000 0.00000000 0.00000000 62 -0.51086296 1.52112034 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -1.59451381 0.04179478 0.07149280 64 -1.52112034 -0.51086296 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -1.52114427 -0.51087099 0.00000000 0.00000000 0.00000000 67 -1.14232430 3.40132849 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -1.59451381 0.04179478 0.07149280 69 -0.51087099 1.52114427 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -3.56679859 0.09577790 0.16269220 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.50354058 2 -0.49638219 3 0.21864150 4 0.26478918 5 0.46120396 6 0.47610298 7 0.47610298 8 0.48063799 9 0.48063799 10 0.51893259 11 1.12526837 12 1.12861063 13 1.79205671 14 1.82186001 15 1.82186001 16 1.82931942 17 1.82931942 18 1.88264933 19 2.06816787 20 2.06816787 21 2.06820056 22 2.06820056 23 2.06820186 24 2.06820186 25 2.06822200 26 2.06822200 27 2.06935206 28 2.07151173 29 3.05657324 30 3.05993610 31 4.39607910 32 4.42704906 33 4.42704906 34 4.43470424 35 4.43470424 36 4.48915526 37 6.05510482 38 6.05510482 39 6.05510556 40 6.05510556 41 6.05510813 42 6.05510813 43 6.05510830 44 6.05510830 45 6.05511224 46 6.05511224 47 6.05511240 48 6.05511240 49 6.05515130 50 6.05518630 51 8.12097205 52 8.12097205 53 8.12098441 54 8.12098441 55 8.12098505 56 8.12098505 57 8.12098943 58 8.12098943 59 8.12161233 60 8.12225425 61 9.63727459 62 9.63864664 63 9.68462054 64 9.69843187 65 9.69843187 66 9.70219221 67 9.70219221 68 9.73267330 69 22.39009836 70 22.46353033 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.03321570 2 0.06087621 3 0.34117246 4 0.36498806 5 0.52758385 6 0.54234172 7 0.54234172 8 0.54708290 9 0.54708290 10 0.58827151 11 1.22017745 12 1.22367201 13 1.86187605 14 1.89087241 15 1.89087241 16 1.89813625 17 1.89813625 18 1.94996586 19 2.11298140 20 2.11298140 21 2.11300365 22 2.11300365 23 2.11300466 24 2.11300466 25 2.11301283 26 2.11301283 27 2.11421562 28 2.11635549 29 3.13221936 30 3.13562645 31 4.44488350 32 4.47533090 33 4.47533090 34 4.48285461 35 4.48285461 36 4.53643630 37 6.08682258 38 6.08682258 39 6.08682275 40 6.08682275 41 6.08682582 42 6.08682582 43 6.08682599 44 6.08682599 45 6.08683049 46 6.08683049 47 6.08683066 48 6.08683066 49 6.08686931 50 6.08690203 51 8.16513837 52 8.16513837 53 8.16514956 54 8.16514956 55 8.16515008 56 8.16515008 57 8.16515323 58 8.16515323 59 8.16577910 60 8.16640700 61 9.69815187 62 9.69962144 63 9.72895677 64 9.74151914 65 9.74151914 66 9.74523721 67 9.74523721 68 9.77636293 69 22.40210897 70 22.47556238 Total CPU time for UHF = 1.346 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.951 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 | 0.732317 | 19.927356 | | 2 | 0.737353 | 20.064387 | | 3 | 0.792475 | 21.564356 | | 4 | 0.797144 | 21.691391 | | 5 | 0.976793 | 26.579901 | | 6 | 0.977798 | 26.607237 | | 7 | 0.977798 | 26.607237 | | 8 | 0.978321 | 26.621474 | | 9 | 0.978321 | 26.621474 | | 10 | 0.983927 | 26.774013 | | 11 | 1.040239 | 28.306353 | | 12 | 1.040239 | 28.306353 | | 13 | 1.044181 | 28.413615 | | 14 | 1.044181 | 28.413615 | | 15 | 1.063537 | 28.940306 | | 16 | 1.064773 | 28.973943 | | 17 | 1.627145 | 44.276858 | | 18 | 1.627353 | 44.282530 | | 19 | 1.703704 | 46.360147 | | 20 | 1.703930 | 46.366296 | ------------------------------------------------------------- *** 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| -13.702037 0.903845| 0.014586 -0.686197| 0.964741 0.984248| -13.687966 0.228457| | 2| -13.507247 1.656526| 0.008278 -0.815916| 0.964443 0.981079| -13.499264 0.856049| | 3| 5.949538 9.283775| -0.147886 -1.049782| 0.994254 0.968208| 5.802502 8.267368| | 4| 7.205281 9.931831| -0.136954 -0.906688| 0.994886 0.971556| 7.069027 9.050932| | 5| 12.549999 14.356288| -0.271453 -0.565736| 0.991107 0.978169| 12.280960 13.802902| | 6| 12.955422 14.757870| -0.280965 -0.562675| 0.990907 0.978937| 12.677012 14.207046| | 7| 12.955422 14.757870| -0.280965 -0.562675| 0.990907 0.978937| 12.677012 14.207046| | 8| 13.078826 14.886884| -0.284832 -0.568642| 0.990778 0.978647| 12.796621 14.330384| | 9| 13.078826 14.886884| -0.284832 -0.568642| 0.990778 0.978647| 12.796621 14.330384| | 10| 14.120875 16.007683| -0.319833 -0.650487| 0.989546 0.972399| 13.804386 15.375150| | 11| 30.620112 33.202720| -0.540400 -0.435802| 0.816479 0.616060| 30.178887 32.934239| | 12| 30.711060 33.297811| -0.557853 -0.473015| 0.831267 0.642388| 30.247335 32.993952| | 13| 48.764347 50.664228| -0.793086 -0.957513| 0.943610 0.928635| 48.015983 49.775048| | 14| 49.575336 51.453259| -0.839305 -1.030399| 0.948979 0.933185| 48.778853 50.491706| | 15| 49.575336 51.453259| -0.839305 -1.030399| 0.948979 0.933185| 48.778853 50.491706| | 16| 49.778317 51.650918| -0.850133 -1.045004| 0.947918 0.932172| 48.972460 50.676795| | 17| 49.778317 51.650918| -0.850133 -1.045004| 0.947918 0.932172| 48.972460 50.676795| | 18| 51.229498 53.061274| -0.940081 -1.339780| 0.819080 0.562718| 50.459496 52.307355| | 19| 56.277714 57.497152| -0.570920 -0.661284| 0.940502 0.944856| 55.740763 56.872334| | 20| 56.277714 57.497152| -0.570920 -0.661284| 0.940502 0.944856| 55.740763 56.872334| | 21| 56.278604 57.497758| -0.555674 -0.655618| 0.955825 0.951063| 55.747476 56.874224| | 22| 56.278604 57.497758| -0.555674 -0.655618| 0.955825 0.951063| 55.747476 56.874224| | 23| 56.278639 57.497786| -0.555334 -0.655253| 0.955804 0.951039| 55.747848 56.874614| | 24| 56.278639 57.497786| -0.555334 -0.655253| 0.955804 0.951039| 55.747848 56.874614| | 25| 56.279187 57.498008| -0.565361 -0.656904| 0.941711 0.945076| 55.746781 56.877184| | 26| 56.279187 57.498008| -0.565361 -0.656904| 0.941711 0.945076| 55.746781 56.877184| | 27| 56.309938 57.530737| -0.582843 -0.662383| 0.917289 0.940020| 55.775302 56.908084| | 28| 56.368705 57.588966| -0.573113 -0.658564| 0.926616 0.940804| 55.837650 56.969386| | 29| 83.173594 85.232030| 0.451560 0.294354| 0.719087 0.716682| 83.498306 85.442988| | 30| 83.265102 85.324742| 0.473790 0.304422| 0.715535 0.709964| 83.604116 85.540871| | 31| 119.623405 120.951441| -0.623523 -0.657793| 0.861784 0.890524| 119.086063 120.365660| | 32| 120.466141 121.779957| -0.714154 -0.733707| 0.756293 0.857161| 119.926031 121.151052| | 33| 120.466141 121.779957| -0.714154 -0.733707| 0.756293 0.857161| 119.926031 121.151052| | 34| 120.674449 121.984687| -0.702067 -0.749967| 0.782383 0.821533| 120.125164 121.368565| | 35| 120.674449 121.984687| -0.702067 -0.749967| 0.782383 0.821533| 120.125164 121.368565| | 36| 122.156137 123.442719| -0.741626 -0.795140| 0.805318 0.794768| 121.558893 122.810767| | 37| 164.767795 165.630879| -0.759912 -0.798276| 0.959899 0.957886| 164.038356 164.866222| | 38| 164.767795 165.630879| -0.759912 -0.798276| 0.959899 0.957886| 164.038356 164.866222| | 39| 164.767815 165.630884| -0.759954 -0.798276| 0.959852 0.957886| 164.038372 164.866227| | 40| 164.767815 165.630884| -0.759954 -0.798276| 0.959852 0.957886| 164.038372 164.866227| | 41| 164.767885 165.630967| -0.760280 -0.798684| 0.960101 0.957979| 164.037940 164.865845| | 42| 164.767885 165.630967| -0.760280 -0.798684| 0.960101 0.957979| 164.037940 164.865845| | 43| 164.767889 165.630972| -0.760280 -0.798683| 0.960101 0.957979| 164.037944 164.865850| | 44| 164.767889 165.630972| -0.760280 -0.798683| 0.960101 0.957979| 164.037944 164.865850| | 45| 164.767997 165.631094| -0.760525 -0.798947| 0.960124 0.958004| 164.037799 164.865700| | 46| 164.767997 165.631094| -0.760525 -0.798947| 0.960124 0.958004| 164.037799 164.865700| | 47| 164.768001 165.631099| -0.760524 -0.798947| 0.960124 0.958004| 164.037803 164.865705| | 48| 164.768001 165.631099| -0.760524 -0.798947| 0.960124 0.958004| 164.037803 164.865705| | 49| 164.769059 165.632150| -0.759466 -0.798011| 0.959621 0.957806| 164.040260 164.867810| | 50| 164.770012 165.633041| -0.759558 -0.798096| 0.959634 0.957832| 164.041114 164.868599| | 51| 220.982905 222.184732| -2.220177 -2.313856| 0.867138 0.860215| 219.057706 220.194319| | 52| 220.982905 222.184732| -2.220177 -2.313856| 0.867138 0.860215| 219.057706 220.194319| | 53| 220.983242 222.185036| -2.227250 -2.321416| 0.867683 0.861171| 219.050694 220.185902| | 54| 220.983242 222.185036| -2.227250 -2.321416| 0.867683 0.861171| 219.050694 220.185902| | 55| 220.983259 222.185051| -2.227239 -2.321405| 0.867683 0.861170| 219.050721 220.185926| | 56| 220.983259 222.185051| -2.227239 -2.321405| 0.867683 0.861170| 219.050721 220.185926| | 57| 220.983378 222.185136| -2.220150 -2.313825| 0.867149 0.860236| 219.058178 220.194702| | 58| 220.983378 222.185136| -2.220150 -2.313825| 0.867149 0.860236| 219.058178 220.194702| | 59| 221.000328 222.202167| -2.215620 -2.310532| 0.859920 0.838278| 219.095071 220.265300| | 60| 221.017796 222.219253| -2.219434 -2.312489| 0.863003 0.853239| 219.102419 220.246148| | 61| 262.243599 263.900154| -2.713855 -2.782186| 0.891738 0.890880| 259.823552 261.421560| | 62| 262.280934 263.940143| -2.717795 -2.831400| 0.890697 0.888217| 259.860202 261.425247| | 63| 263.531948 264.738398| -1.715200 -1.857627| 0.928619 0.922451| 261.939181 263.024829| | 64| 263.907773 265.080238| -1.699314 -1.767089| 0.929017 0.925818| 262.329082 263.444235| | 65| 263.907773 265.080238| -1.699314 -1.767089| 0.929017 0.925818| 262.329082 263.444235| | 66| 264.010097 265.181412| -1.706474 -1.774480| 0.928509 0.925287| 262.425621 263.539507| | 67| 264.010097 265.181412| -1.706474 -1.774480| 0.928509 0.925287| 262.425621 263.539507| | 68| 264.839530 266.028385| -1.809837 -1.910328| 0.918437 0.914711| 263.177310 264.280988| | 69| 609.265610 609.592435| -0.945126 -0.948900| 0.966897 0.966642| 608.351770 608.675188| | 70| 611.263795 611.591204| -1.021705 -1.026105| 0.961296 0.960982| 610.281634 610.605136| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: 0.228457 eV UG0W0 HOMO-LUMO gap : 0.228457 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.028126 au RPA@UG0W0 correlation energy: -0.028284 au GM@UG0W0 total energy : -1.053980 au GM@UG0W0 correlation energy: -0.054139 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.024085 | 0.655398 | | 2 | 0.024191 | 0.658270 | | 3 | 0.373324 | 10.158664 | | 4 | 0.373585 | 10.165779 | | 5 | 0.455414 | 12.392458 | | 6 | 0.455637 | 12.398507 | | 7 | 0.583656 | 15.882100 | | 8 | 0.584740 | 15.911592 | | 9 | 0.598552 | 16.287416 | | 10 | 0.598552 | 16.287416 | | 11 | 0.598653 | 16.290186 | | 12 | 0.598653 | 16.290186 | | 13 | 0.708783 | 19.286970 | | 14 | 0.709852 | 19.316061 | | 15 | 0.884228 | 24.061063 | | 16 | 0.885307 | 24.090421 | | 17 | 0.887684 | 24.155113 | | 18 | 0.887684 | 24.155113 | | 19 | 0.887805 | 24.158396 | | 20 | 0.887805 | 24.158396 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.655398 eV f = 0.0000 = 0.0031 ------------------------------------------------------------- 1A -> 2B = -0.636051 1A -> 4B = 0.260756 2A -> 1B = 0.649753 2A -> 3B = 0.309683 ------------------------------------------------------------- Excitation n. 2: 0.658270 eV f = 0.0000 = 1.9969 ------------------------------------------------------------- 1A -> 1B = -0.634618 1A -> 3B = -0.304089 2A -> 2B = 0.651821 2A -> 4B = -0.265377 ------------------------------------------------------------- Excitation n. 3: 10.158664 eV f = 0.0000 = 0.2973 ------------------------------------------------------------- 1A -> 2B = 0.615863 1A -> 4B = -0.136354 2A -> 1B = 0.749639 2A -> 3B = -0.185036 ------------------------------------------------------------- Excitation n. 4: 10.165779 eV f = 0.0000 = 0.2852 ------------------------------------------------------------- 1A -> 1B = -0.760080 1A -> 3B = 0.161157 2A -> 2B = -0.612668 2A -> 4B = 0.120341 ------------------------------------------------------------- Excitation n. 5: 12.392458 eV f = 0.0000 = 0.9392 ------------------------------------------------------------- 1A -> 1B = 0.126319 1A -> 3B = -0.653730 1A -> 5B = -0.102399 2A -> 2B = -0.441355 2A -> 4B = -0.575371 ------------------------------------------------------------- Excitation n. 6: 12.398507 eV f = 0.0000 = 0.9167 ------------------------------------------------------------- 1A -> 2B = -0.460199 1A -> 4B = -0.545945 2A -> 1B = 0.112241 2A -> 3B = -0.668738 ------------------------------------------------------------- Excitation n. 7: 15.882100 eV f = 0.0000 = 0.9348 ------------------------------------------------------------- 1A -> 4B = 0.410176 1A -> 10B = -0.527711 2A -> 3B = -0.358985 2A -> 5B = 0.644394 ------------------------------------------------------------- Excitation n. 8: 15.911592 eV f = 0.0000 = 0.9296 ------------------------------------------------------------- 1A -> 3B = 0.378059 1A -> 5B = -0.625448 2A -> 4B = -0.403265 2A -> 10B = 0.541509 ------------------------------------------------------------- Excitation n. 9: 16.287416 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.631907 1A -> 9B = -0.278425 2A -> 6B = -0.717943 ------------------------------------------------------------- Excitation n. 10: 16.287416 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.278425 1A -> 9B = -0.631907 2A -> 7B = -0.717943 ------------------------------------------------------------- Excitation n. 11: 16.290186 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.581501 1A -> 7B = -0.390692 2A -> 8B = 0.688873 2A -> 9B = -0.170992 ------------------------------------------------------------- Excitation n. 12: 16.290186 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.390692 1A -> 7B = -0.581501 2A -> 8B = -0.170992 2A -> 9B = -0.688873 ------------------------------------------------------------- Excitation n. 13: 19.286970 eV f = 0.0000 = 0.8640 ------------------------------------------------------------- 1A -> 3B = -0.540592 1A -> 5B = -0.416702 2A -> 4B = 0.634064 2A -> 10B = 0.359129 ------------------------------------------------------------- Excitation n. 14: 19.316061 eV f = 0.0000 = 0.8644 ------------------------------------------------------------- 1A -> 4B = -0.654537 1A -> 10B = -0.341748 2A -> 3B = 0.523574 2A -> 5B = 0.421239 ------------------------------------------------------------- Excitation n. 15: 24.061063 eV f = 0.0000 = 0.9978 ------------------------------------------------------------- 1A -> 5B = 0.643718 2A -> 10B = 0.751022 ------------------------------------------------------------- Excitation n. 16: 24.090421 eV f = 0.0000 = 0.9974 ------------------------------------------------------------- 1A -> 10B = -0.768422 2A -> 5B = -0.622619 ------------------------------------------------------------- Excitation n. 17: 24.155113 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.660561 1A -> 7B = -0.264992 2A -> 8B = -0.702031 ------------------------------------------------------------- Excitation n. 18: 24.155113 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.264992 1A -> 7B = 0.660561 2A -> 9B = -0.702031 ------------------------------------------------------------- Excitation n. 19: 24.158396 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.615435 1A -> 9B = 0.376322 2A -> 6B = -0.678635 2A -> 7B = -0.137935 ------------------------------------------------------------- Excitation n. 20: 24.158396 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.376322 1A -> 9B = 0.615435 2A -> 6B = 0.137935 2A -> 7B = -0.678635 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 = -0.9998417567 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.488 seconds Total CPU time for QuAcK = 17.574 seconds