210 significant shell pairs computed in 0.000099 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.600586 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 1 Number of spin-down electron 1 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 1.7007535129 ------------------ Nuclear repulsion energy = 0.5879746785 ------------------ 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 = 1.179 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -1.0633204887 | -0.7176225032 | 1.000000 | | 2 | -1.1151135657 | -0.6301429123 | 0.024946 | | 3 | -1.1176862751 | -0.6128668022 | 0.010861 | | 4 | -1.1182648772 | -0.6089469474 | 0.007680 | | 5 | -1.1185872904 | -0.6078083370 | 0.006071 | | 6 | -1.1187907736 | -0.6073577720 | 0.004869 | | 7 | -1.1189209075 | -0.6071292432 | 0.003902 | | 8 | -1.1190043471 | -0.6069963501 | 0.003127 | | 9 | -1.1190579062 | -0.6069142648 | 0.002506 | | 10 | -1.1190923078 | -0.6068623146 | 0.002009 | | 11 | -1.1191144135 | -0.6068291202 | 0.001611 | | 12 | -1.1191286219 | -0.6068078297 | 0.001291 | | 13 | -1.1191377559 | -0.6067941537 | 0.001035 | | 14 | -1.1191436284 | -0.6067853634 | 0.000830 | | 15 | -1.1191474042 | -0.6067797119 | 0.000666 | | 16 | -1.1191498321 | -0.6067760780 | 0.000534 | | 17 | -1.1191513933 | -0.6067737414 | 0.000428 | | 18 | -1.1191523972 | -0.6067722388 | 0.000343 | | 19 | -1.1191530428 | -0.6067712726 | 0.000275 | | 20 | -1.1191534579 | -0.6067706513 | 0.000221 | | 21 | -1.1191537248 | -0.6067702518 | 0.000177 | | 22 | -1.1191538965 | -0.6067699948 | 0.000142 | | 23 | -1.1191540069 | -0.6067698296 | 0.000114 | | 24 | -1.1191540779 | -0.6067697234 | 0.000091 | | 25 | -1.1191541235 | -0.6067696550 | 0.000073 | | 26 | -1.1191541529 | -0.6067696111 | 0.000059 | | 27 | -1.1191541717 | -0.6067695829 | 0.000047 | | 28 | -1.1191541839 | -0.6067695647 | 0.000038 | | 29 | -1.1191541917 | -0.6067695530 | 0.000030 | | 30 | -1.1191541967 | -0.6067695455 | 0.000024 | | 31 | -1.1191541999 | -0.6067695407 | 0.000019 | | 32 | -1.1191542020 | -0.6067695376 | 0.000016 | | 33 | -1.1191542033 | -0.6067695356 | 0.000013 | | 34 | -1.1191542042 | -0.6067695343 | 0.000010 | | 35 | -1.1191542048 | -0.6067695335 | 0.000008 | | 36 | -1.1191542051 | -0.6067695329 | 0.000006 | | 37 | -1.1191542053 | -0.6067695326 | 0.000005 | | 38 | -1.1191542055 | -0.6067695324 | 0.000004 | | 39 | -1.1191542056 | -0.6067695322 | 0.000003 | | 40 | -1.1191542056 | -0.6067695321 | 0.000003 | | 41 | -1.1191542057 | -0.6067695321 | 0.000002 | | 42 | -1.1191542057 | -0.6067695320 | 0.000002 | | 43 | -1.1191542057 | -0.6067695320 | 0.000001 | | 44 | -1.1191542057 | -0.6067695320 | 0.000001 | | 45 | -1.1191542057 | -0.6067695320 | 0.000001 | | 46 | -1.1191542057 | -0.6067695320 | 0.000001 | | 47 | -1.1191542057 | -0.6067695320 | 0.000001 | | 48 | -1.1191542058 | -0.6067695320 | 0.000000 | | 49 | -1.1191542058 | -0.6067695320 | 0.000000 | | 50 | -1.1191542058 | -0.6067695320 | 0.000000 | | 51 | -1.1191542058 | -0.6067695320 | 0.000000 | | 52 | -1.1191542058 | -0.6067695320 | 0.000000 | | 53 | -1.1191542058 | -0.6067695320 | 0.000000 | | 54 | -1.1191542058 | -0.6067695320 | 0.000000 | | 55 | -1.1191542058 | -0.6067695320 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.3138984162 au One-electron a energy: -1.1569492081 au One-electron b energy: -1.1569492081 au Kinetic energy: 0.9865344446 au Kinetic a energy: 0.4932672223 au Kinetic b energy: 0.4932672223 au Potential energy: -3.3004328609 au Potential a energy: -1.6502164304 au Potential b energy: -1.6502164304 au ------------------------------------------------- Two-electron energy: 0.6067695320 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.6067695320 au Two-electron bb energy: -0.0000000000 au Hartree energy: 1.2135390639 au Hartree aa energy: 0.3033847660 au Hartree ab energy: 0.6067695320 au Hartree bb energy: 0.3033847660 au Exchange energy: -0.6067695320 au Exchange a energy: -0.3033847660 au Exchange b energy: -0.3033847660 au ------------------------------------------------- Electronic energy: -1.7071288843 au Nuclear repulsion: 0.5879746785 au UHF energy: -1.1191542058 au ------------------------------------------------- UHF HOMO a energy: -14.971152 eV UHF LUMO a energy: 3.376353 eV UHF HOMOa-LUMOa gap: 18.347505 eV ------------------------------------------------- UHF HOMO b energy: -14.971152 eV UHF LUMO b energy: 3.376353 eV UHF HOMOb-LUMOb gap : 18.347505 eV ------------------------------------------------- S (exact) : 1.000000 S : 1.000000 (exact) : 0.000000 : 0.000000 ------------------------------------------------- Dipole moment (Debye) X Y Z Tot. -0.000000 0.000000 -0.000000 0.000000 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.76173398 0.44486186 -0.06706307 0.16562902 0.00000000 2 0.03309632 0.19094969 -0.19171871 -0.66469246 0.00000000 3 0.10821904 -0.58788415 1.62267316 1.81179794 0.00000000 4 0.10673764 2.14929710 -1.11370991 -2.85948477 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.45964075 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.12208116 7 -0.00459438 0.00084272 -0.01086057 -0.04302077 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -1.64269230 9 0.00000000 0.00000000 0.00000000 0.00000000 0.43630113 10 -0.00798823 0.05812462 0.07213885 -0.11949178 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.81966751 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.21770471 13 -0.02106410 0.13363558 -0.01932049 -0.72454285 0.00000000 14 -0.00112818 0.00551939 -0.01399814 -0.01269077 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00218129 17 -0.00112818 0.00551939 -0.01399814 -0.01269077 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00057935 19 -0.00258893 0.01430173 -0.01463149 -0.04151952 0.00000000 20 0.00030092 0.08148749 -0.19769657 -0.24694093 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00045048 23 0.00030092 0.08148749 -0.19769657 -0.24694093 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00011965 25 -0.00365034 0.17385550 -0.18056831 -0.54309202 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 0.66975046 27 0.00000000 0.00000000 0.00000000 0.00000000 -0.07955329 28 -0.00051361 0.00170701 -0.00844645 -0.02196094 0.00000000 29 0.00000000 0.00000000 0.00000000 0.00000000 0.29952151 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.29948654 32 0.00000000 0.00000000 0.00000000 0.00000000 -0.17788656 33 -0.00051361 0.00170701 -0.00844645 -0.02196094 0.00000000 34 0.00000000 0.00000000 0.00000000 0.00000000 -0.07954400 35 -0.00180343 0.02574353 -0.02769186 -0.11899707 0.00000000 36 -0.76173509 -0.44486119 -0.06706308 -0.16562884 0.00000000 37 0.03309622 -0.19094966 -0.19171906 0.66469210 0.00000000 38 0.10821873 0.58788296 1.62267451 -1.81179636 0.00000000 39 0.10673744 -2.14929627 -1.11371324 2.85948403 0.00000000 40 0.00000000 0.00000000 0.00000000 0.00000000 0.45964090 41 0.00000000 0.00000000 0.00000000 0.00000000 -0.12208120 42 0.00459436 0.00084266 0.01086059 -0.04302086 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 -1.64269279 44 0.00000000 0.00000000 0.00000000 0.00000000 0.43630126 45 0.00798825 0.05812479 -0.07213876 -0.11949153 0.00000000 46 0.00000000 0.00000000 0.00000000 0.00000000 0.81966803 47 0.00000000 0.00000000 0.00000000 0.00000000 -0.21770485 48 0.02106410 0.13363539 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-0.97271791 -4.48543455 11 -0.16090423 0.00000000 0.00000000 0.00000000 0.00000000 12 -0.27213006 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00000000 0.47702505 1.99111793 -0.01035734 2.47962278 14 0.00000000 0.14792147 0.31520003 3.56494779 -3.84511893 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 -0.52995436 0.00000000 0.00000000 0.00000000 0.00000000 17 0.00000000 0.14792147 0.31520003 3.56494779 -3.84511893 18 -0.89628786 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00000000 0.15688487 2.69102592 3.58844578 -2.98984602 20 0.00000000 0.08950239 0.66057817 3.18251201 -3.99490269 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 -0.47030616 0.00000000 0.00000000 0.00000000 0.00000000 23 0.00000000 0.08950239 0.66057817 3.18251201 -3.99490269 24 -0.79540756 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00000000 1.43188359 4.21874348 2.88648610 -2.91422367 26 -0.07766023 0.00000000 0.00000000 0.00000000 0.00000000 27 -0.05873848 0.00000000 0.00000000 0.00000000 0.00000000 28 0.00000000 0.01178968 -0.99316052 0.31953442 1.06613308 29 -0.03473071 0.00000000 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 -0.80123686 0.00000000 0.00000000 0.00000000 0.00000000 32 -0.13134324 0.00000000 0.00000000 0.00000000 0.00000000 33 0.00000000 0.01178968 -0.99316052 0.31953442 1.06613308 34 -1.35509570 0.00000000 0.00000000 0.00000000 0.00000000 35 0.00000000 1.93095481 0.15652673 0.09276036 3.17688082 36 0.00000000 -0.04830476 -2.27992048 55.33622931 60.27138944 37 0.00000000 -1.63282922 -3.36022270 -26.62806656 -29.39140103 38 0.00000000 -0.48279769 -0.41093758 -31.93693716 -40.19623383 39 0.00000000 0.11334001 0.20271927 -15.76174410 -16.63577998 40 -0.00372383 0.00000000 0.00000000 0.00000000 0.00000000 41 -0.00629794 0.00000000 0.00000000 0.00000000 0.00000000 42 0.00000000 0.91559347 -0.81708152 -0.56688030 1.80219843 43 0.03409113 0.00000000 0.00000000 0.00000000 0.00000000 44 0.05765679 0.00000000 0.00000000 0.00000000 0.00000000 45 0.00000000 1.13179164 8.79490456 0.97271797 -4.48543454 46 0.16090423 0.00000000 0.00000000 0.00000000 0.00000000 47 0.27213006 0.00000000 0.00000000 0.00000000 0.00000000 48 0.00000000 -0.47702507 1.99111793 0.01035732 2.47962278 49 0.00000000 0.14792147 -0.31520003 3.56494776 3.84511896 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -0.52995436 0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 0.14792147 -0.31520003 3.56494776 3.84511896 53 -0.89628787 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 0.15688487 -2.69102593 3.58844576 2.98984605 55 0.00000000 0.08950237 -0.66057817 3.18251197 3.99490271 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.47030616 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 0.08950237 -0.66057817 3.18251197 3.99490271 59 -0.79540755 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 1.43188350 -4.21874347 2.88648607 2.91422369 61 0.07766025 0.00000000 0.00000000 0.00000000 0.00000000 62 0.05873850 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 -0.01178980 -0.99316052 -0.31953443 1.06613308 64 0.03473072 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.80123687 0.00000000 0.00000000 0.00000000 0.00000000 67 0.13134327 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 -0.01178980 -0.99316052 -0.31953443 1.06613308 69 1.35509572 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 -1.93095506 0.15652673 -0.09276039 3.17688082 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.55017968 2 0.12407869 3 0.21905289 4 0.43811222 5 0.45014441 6 0.45014441 7 0.71953022 8 0.74140450 9 0.74140450 10 1.05018674 11 1.08240888 12 1.29650221 13 1.70509498 14 1.70509498 15 1.92297657 16 1.92297657 17 1.97777343 18 2.14652276 19 2.14652276 20 2.37725018 21 2.37725018 22 2.48515288 23 2.48515288 24 2.52061690 25 2.95138546 26 3.19163341 27 3.19163341 28 3.25006721 29 3.40213359 30 4.33245574 31 4.33245574 32 4.34877596 33 4.74760792 34 4.74760792 35 4.80779334 36 5.76188670 37 5.76188670 38 5.86863094 39 5.86863094 40 6.52035535 41 6.52035535 42 6.91300787 43 6.95821362 44 6.95821362 45 7.67350266 46 7.67350266 47 7.69607644 48 7.69607644 49 7.92475906 50 8.06428455 51 8.06428455 52 8.38663876 53 8.38663876 54 8.48338555 55 8.48338555 56 8.72019681 57 9.26278354 58 9.54984367 59 9.60403293 60 9.76477619 61 9.76477619 62 9.79944299 63 9.79944299 64 10.86553557 65 11.09804068 66 11.09804068 67 11.32331339 68 14.11358372 69 23.20203931 70 26.10051593 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.55017968 2 0.12407869 3 0.21905289 4 0.43811222 5 0.45014441 6 0.45014441 7 0.71953022 8 0.74140450 9 0.74140450 10 1.05018674 11 1.08240888 12 1.29650221 13 1.70509498 14 1.70509498 15 1.92297657 16 1.92297657 17 1.97777343 18 2.14652276 19 2.14652276 20 2.37725018 21 2.37725018 22 2.48515288 23 2.48515288 24 2.52061690 25 2.95138546 26 3.19163341 27 3.19163341 28 3.25006721 29 3.40213359 30 4.33245574 31 4.33245574 32 4.34877596 33 4.74760792 34 4.74760792 35 4.80779334 36 5.76188670 37 5.76188670 38 5.86863094 39 5.86863094 40 6.52035535 41 6.52035535 42 6.91300787 43 6.95821362 44 6.95821362 45 7.67350266 46 7.67350266 47 7.69607644 48 7.69607644 49 7.92475906 50 8.06428455 51 8.06428455 52 8.38663876 53 8.38663876 54 8.48338555 55 8.48338555 56 8.72019681 57 9.26278354 58 9.54984367 59 9.60403293 60 9.76477619 61 9.76477619 62 9.79944299 63 9.79944299 64 10.86553557 65 11.09804068 66 11.09804068 67 11.32331339 68 14.11358372 69 23.20203931 70 26.10051593 Total CPU time for UHF = 4.666 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.783 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 | 0.674258 | 18.347505 | | 2 | 0.727233 | 19.789017 | | 3 | 0.769233 | 20.931884 | | 4 | 0.827227 | 22.509981 | | 5 | 0.988292 | 26.892792 | | 6 | 1.000324 | 27.220205 | | 7 | 1.000324 | 27.220205 | | 8 | 1.102175 | 29.991715 | | 9 | 1.102175 | 29.991715 | | 10 | 1.130943 | 30.774516 | | 11 | 1.269710 | 34.550566 | | 12 | 1.291584 | 35.145796 | | 13 | 1.291584 | 35.145796 | | 14 | 1.320164 | 35.923495 | | 15 | 1.326193 | 36.087557 | | 16 | 1.326193 | 36.087557 | | 17 | 1.600366 | 43.548188 | | 18 | 1.627497 | 44.286449 | | 19 | 1.632589 | 44.424997 | | 20 | 1.736918 | 47.263942 | ------------------------------------------------------------- *** Quasiparticle energies obtained by linearization *** -------------------------------------------------------------------------------------------------------------------------------- Unrestricted one-shot G0W0 calculation (eV) -------------------------------------------------------------------------------------------------------------------------------- | | e_HF | Sig_c | Z | e_QP | | #| up dw | up dw | up dw | up dw | -------------------------------------------------------------------------------------------------------------------------------- | 1| -14.971152 -14.971152| -0.516349 -0.516349| 0.953053 0.953053| -15.463260 -15.463260| | 2| 3.376353 3.376353| -0.309073 -0.309073| 0.988190 0.988190| 3.070931 3.070931| | 3| 5.960733 5.960733| -0.270235 -0.270235| 0.992104 0.992104| 5.692632 5.692632| | 4| 11.921641 11.921641| -0.780909 -0.780909| 0.971988 0.971988| 11.162607 11.162607| | 5| 12.249053 12.249053| -0.610395 -0.610395| 0.983349 0.983349| 11.648822 11.648822| | 6| 12.249053 12.249053| -0.610395 -0.610395| 0.983349 0.983349| 11.648822 11.648822| | 7| 19.579414 19.579414| -1.042688 -1.042688| 0.901220 0.901220| 18.639724 18.639724| | 8| 20.174644 20.174644| -0.733097 -0.733097| 0.968695 0.968695| 19.464497 19.464497| | 9| 20.174644 20.174644| -0.733097 -0.733097| 0.968695 0.968695| 19.464497 19.464497| | 10| 28.577037 28.577037| -0.686466 -0.686466| 0.948581 0.948581| 27.925868 27.925868| | 11| 29.453846 29.453846| -0.675143 -0.675143| 0.600560 0.600560| 29.048382 29.048382| | 12| 35.279622 35.279622| -0.442132 -0.442132| 0.263610 0.263610| 35.163072 35.163072| | 13| 46.397998 46.397998| -1.515336 -1.515336| 0.820078 0.820078| 45.155304 45.155304| | 14| 46.397998 46.397998| -1.515336 -1.515336| 0.820078 0.820078| 45.155304 45.155304| | 15| 52.326858 52.326858| -0.856094 -0.856094| 0.888073 0.888073| 51.566584 51.566584| | 16| 52.326858 52.326858| -0.856094 -0.856094| 0.888073 0.888073| 51.566584 51.566584| | 17| 53.817956 53.817956| -1.657476 -1.657476| 0.527604 0.527604| 52.943466 52.943466| | 18| 58.409859 58.409859| -2.043065 -2.043065| 0.373122 0.373122| 57.647547 57.647547| | 19| 58.409859 58.409859| -2.043065 -2.043065| 0.373122 0.373122| 57.647547 57.647547| | 20| 64.688272 64.688272| -0.958306 -0.958306| 0.558459 0.558459| 64.153098 64.153098| | 21| 64.688272 64.688272| -0.958306 -0.958306| 0.558459 0.558459| 64.153098 64.153098| | 22| 67.624454 67.624454| -1.700287 -1.700287| 0.853088 0.853088| 66.173961 66.173961| | 23| 67.624454 67.624454| -1.700287 -1.700287| 0.853088 0.853088| 66.173961 66.173961| | 24| 68.589480 68.589480| -2.161566 -2.161566| 0.764292 0.764292| 66.937413 66.937413| | 25| 80.311289 80.311289| 0.634473 0.634473| 0.577793 0.577793| 80.677883 80.677883| | 26| 86.848769 86.848769| -1.197674 -1.197674| 0.632208 0.632208| 86.091590 86.091590| | 27| 86.848769 86.848769| -1.197674 -1.197674| 0.632208 0.632208| 86.091590 86.091590| | 28| 88.438833 88.438833| 12.771488 12.771488| 0.022154 0.022154| 88.721775 88.721775| | 29| 92.576770 92.576770| -2.065376 -2.065376| 0.344277 0.344277| 91.865708 91.865708| | 30| 117.892126 117.892126| 0.434997 0.434997| 0.192492 0.192492| 117.975859 117.975859| | 31| 117.892126 117.892126| 0.434997 0.434997| 0.192492 0.192492| 117.975859 117.975859| | 32| 118.336221 118.336221| -2.463425 -2.463425| 0.234215 0.234215| 117.759251 117.759251| | 33| 129.188992 129.188992| -1.961147 -1.961147| 0.514603 0.514603| 128.179780 128.179780| | 34| 129.188992 129.188992| -1.961147 -1.961147| 0.514603 0.514603| 128.179780 128.179780| | 35| 130.826720 130.826720| -1.307930 -1.307930| 0.798806 0.798806| 129.781938 129.781938| | 36| 156.788923 156.788923| -0.826928 -0.826928| 0.938710 0.938710| 156.012677 156.012677| | 37| 156.788923 156.788923| -0.826928 -0.826928| 0.938710 0.938710| 156.012677 156.012677| | 38| 159.693582 159.693582| -1.893656 -1.893656| 0.658750 0.658750| 158.446136 158.446136| | 39| 159.693582 159.693582| -1.893656 -1.893656| 0.658750 0.658750| 158.446136 158.446136| | 40| 177.427907 177.427907| 0.601852 0.601852| 0.237338 0.237338| 177.570749 177.570749| | 41| 177.427907 177.427907| 0.601852 0.601852| 0.237338 0.237338| 177.570749 177.570749| | 42| 188.112526 188.112526| -0.514432 -0.514432| 0.943934 0.943934| 187.626936 187.626936| | 43| 189.342637 189.342637| 5.472580 5.472580| 0.022181 0.022181| 189.464024 189.464024| | 44| 189.342637 189.342637| 5.472580 5.472580| 0.022181 0.022181| 189.464024 189.464024| | 45| 208.806643 208.806643| -0.987860 -0.987860| 0.807761 0.807761| 208.008688 208.008688| | 46| 208.806643 208.806643| -0.987860 -0.987860| 0.807761 0.807761| 208.008688 208.008688| | 47| 209.420907 209.420907| -2.405644 -2.405644| 0.435404 0.435404| 208.373480 208.373480| | 48| 209.420907 209.420907| -2.405644 -2.405644| 0.435404 0.435404| 208.373480 208.373480| | 49| 215.643678 215.643678| -5.891523 -5.891523| 0.025926 0.025926| 215.490936 215.490936| | 50| 219.440360 219.440360| -2.051700 -2.051700| 0.105363 0.105363| 219.224186 219.224186| | 51| 219.440360 219.440360| -2.051700 -2.051700| 0.105363 0.105363| 219.224186 219.224186| | 52| 228.212065 228.212065| -11.572714 -11.572714| 0.039205 0.039205| 227.758352 227.758352| | 53| 228.212065 228.212065| -11.572714 -11.572714| 0.039205 0.039205| 227.758352 227.758352| | 54| 230.844679 230.844679| -4.690722 -4.690722| 0.357186 0.357186| 229.169218 229.169218| | 55| 230.844679 230.844679| -4.690722 -4.690722| 0.357186 0.357186| 229.169218 229.169218| | 56| 237.288642 237.288642| -1.655558 -1.655558| 0.381366 0.381366| 236.657267 236.657267| | 57| 252.053178 252.053178| -1.805513 -1.805513| 0.872786 0.872786| 250.477351 250.477351| | 58| 259.864483 259.864483| -3.654758 -3.654758| 0.142524 0.142524| 259.343592 259.343592| | 59| 261.339047 261.339047| -3.824914 -3.824914| 0.743331 0.743331| 258.495871 258.495871| | 60| 265.713094 265.713094| 1.127591 1.127591| 0.079123 0.079123| 265.802313 265.802313| | 61| 265.713094 265.713094| 1.127591 1.127591| 0.079123 0.079123| 265.802313 265.802313| | 62| 266.656426 266.656426| -2.737536 -2.737536| 0.469588 0.469588| 265.370912 265.370912| | 63| 266.656426 266.656426| -2.737536 -2.737536| 0.469588 0.469588| 265.370912 265.370912| | 64| 295.666283 295.666283| -1.860875 -1.860875| 0.082435 0.082435| 295.512881 295.512881| | 65| 301.993069 301.993069| 0.177307 0.177307| 0.265327 0.265327| 302.040113 302.040113| | 66| 301.993069 301.993069| 0.177307 0.177307| 0.265327 0.265327| 302.040113 302.040113| | 67| 308.123052 308.123052| 3.519623 3.519623| 0.188065 0.188065| 308.784971 308.784971| | 68| 384.050175 384.050175| -2.662861 -2.662861| 0.105489 0.105489| 383.769272 383.769272| | 69| 631.359648 631.359648| -1.114507 -1.114507| 0.957026 0.957026| 630.293036 630.293036| | 70| 710.231214 710.231214| -0.928619 -0.928619| 0.836753 0.836753| 709.454189 709.454189| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -15.463260 eV UG0W0 LUMO energy: 3.070931 eV UG0W0 HOMO-LUMO gap : 18.534190 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.176783 au RPA@UG0W0 correlation energy: -0.057629 au GM@UG0W0 total energy : -1.226167 au GM@UG0W0 correlation energy: -0.107013 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.318405 | 8.664235 | | 2 | 0.457315 | 12.444179 | | 3 | 0.482354 | 13.125508 | | 4 | 0.564652 | 15.364959 | | 5 | 0.586751 | 15.966304 | | 6 | 0.586751 | 15.966304 | | 7 | 0.635213 | 17.285029 | | 8 | 0.708187 | 19.270758 | | 9 | 0.708187 | 19.270758 | | 10 | 0.757928 | 20.624284 | | 11 | 0.890381 | 24.228512 | | 12 | 0.923644 | 25.133646 | | 13 | 0.923644 | 25.133646 | | 14 | 0.945651 | 25.732479 | | 15 | 0.962730 | 26.197223 | | 16 | 0.962730 | 26.197223 | | 17 | 1.230936 | 33.495488 | | 18 | 1.256722 | 34.197155 | | 19 | 1.286684 | 35.012462 | | 20 | 1.337536 | 36.396206 | ------------------------------------------------------------- --------------------------------------------------------------- Transition dipole moment (au) --------------------------------------------------------------- # X Y Z dip. str. osc. str. --------------------------------------------------------------- 1 -0.000000 -0.000000 0.000000 0.000000 0.000000 2 -0.000000 0.000000 -1.382976 1.912623 0.583114 3 0.000000 0.000000 0.000001 0.000000 0.000000 4 -0.000000 0.000000 -0.000000 0.000000 0.000000 5 0.000000 -0.000000 -0.000000 0.000000 0.000000 6 -0.000000 -0.000000 0.000000 0.000000 0.000000 7 -0.000000 0.000000 0.000000 0.000000 0.000000 8 0.230914 -1.238167 -0.000000 1.586379 0.748969 9 1.238167 0.230914 -0.000000 1.586379 0.748969 10 -0.000000 0.000000 -0.753133 0.567210 0.286603 11 -0.000000 -0.000000 -0.000001 0.000000 0.000000 12 -0.000000 0.000000 0.000000 0.000000 0.000000 13 -0.000000 -0.000000 0.000000 0.000000 0.000000 14 -0.000000 0.000000 0.000000 0.000000 0.000000 15 -0.000000 0.000000 0.000000 0.000000 0.000000 16 -0.000000 0.000000 0.000000 0.000000 0.000000 17 -0.000000 -0.000000 -0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 19 -0.000000 -0.000000 0.029310 0.000859 0.000737 20 0.000000 0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 8.664235 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = -0.646941 1A -> 4A = -0.281147 1B -> 2B = -0.646941 1B -> 4B = 0.281147 ------------------------------------------------------------- Excitation n. 2: 12.444179 eV f = 0.5831 = 0.0000 ------------------------------------------------------------- 1A -> 2A = -0.706477 1B -> 2B = 0.706477 ------------------------------------------------------------- Excitation n. 3: 13.125508 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 3A = -0.700920 1B -> 3B = -0.700920 ------------------------------------------------------------- Excitation n. 4: 15.364959 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 3A = 0.706991 1B -> 3B = -0.706991 ------------------------------------------------------------- Excitation n. 5: 15.966304 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 5A = -0.539874 1A -> 6A = -0.453723 1B -> 5B = 0.413664 1B -> 6B = 0.571148 ------------------------------------------------------------- Excitation n. 6: 15.966304 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 5A = 0.453723 1A -> 6A = -0.539874 1B -> 5B = -0.571148 1B -> 6B = 0.413664 ------------------------------------------------------------- Excitation n. 7: 17.285029 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = -0.285300 1A -> 4A = 0.640458 1B -> 2B = -0.285300 1B -> 4B = -0.640458 ------------------------------------------------------------- Excitation n. 8: 19.270758 eV f = 0.7490 = 0.0000 ------------------------------------------------------------- 1A -> 5A = -0.303722 1A -> 6A = -0.638528 1B -> 5B = -0.139731 1B -> 6B = -0.693138 ------------------------------------------------------------- Excitation n. 9: 19.270758 eV f = 0.7490 = 0.0000 ------------------------------------------------------------- 1A -> 5A = -0.638528 1A -> 6A = 0.303722 1B -> 5B = -0.693138 1B -> 6B = 0.139731 ------------------------------------------------------------- Excitation n. 10: 20.624284 eV f = 0.2866 = 0.0000 ------------------------------------------------------------- 1A -> 4A = -0.706969 1B -> 4B = -0.706969 ------------------------------------------------------------- Excitation n. 11: 24.228512 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 7A = -0.703202 1B -> 7B = 0.703202 ------------------------------------------------------------- Excitation n. 12: 25.133646 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 8A = 0.706063 1B -> 8B = -0.705140 ------------------------------------------------------------- Excitation n. 13: 25.133646 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 9A = -0.706063 1B -> 9B = 0.705140 ------------------------------------------------------------- Excitation n. 14: 25.732479 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 7A = 0.704731 1B -> 7B = 0.704731 ------------------------------------------------------------- Excitation n. 15: 26.197223 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = -0.681056 1A -> 9A = -0.189345 1B -> 8B = -0.692290 1B -> 9B = -0.142906 ------------------------------------------------------------- Excitation n. 16: 26.197223 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = -0.189345 1A -> 9A = 0.681056 1B -> 8B = -0.142906 1B -> 9B = 0.692290 ------------------------------------------------------------- Excitation n. 17: 33.495488 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 11A = 0.701667 1B -> 11B = 0.701667 ------------------------------------------------------------- Excitation n. 18: 34.197155 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 10A = 0.700810 1B -> 10B = 0.700810 ------------------------------------------------------------- Excitation n. 19: 35.012462 eV f = 0.0007 = 0.0000 ------------------------------------------------------------- 1A -> 10A = 0.705501 1B -> 10B = -0.705501 ------------------------------------------------------------- Excitation n. 20: 36.396206 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 11A = -0.704840 1B -> 11B = 0.704840 Thomas-Reiche-Kuhn sum rule = 2.368392 ------------------------------------------------------------------------------- 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 = -1.1191542058 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.536 seconds Total CPU time for QuAcK = 22.165 seconds