diff --git a/output/cbutadiene/cbutadiene_rectangular_dynamical_correction.out b/output/cbutadiene/cbutadiene_rectangular_dynamical_correction.out new file mode 100644 index 0000000..7187b36 --- /dev/null +++ b/output/cbutadiene/cbutadiene_rectangular_dynamical_correction.out @@ -0,0 +1,17491 @@ +2080 significant shell pairs computed in 0.005550 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 355.294476 seconds + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 8 + ---------------------- + + ---------------------- +Number of spin-up electron 15 +Number of spin-down electron 13 + Total number of electron 28 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 6.0000000000 + Atom coordinates: 1.4796555562 1.2689510932 -0.0000000000 + Atom n. 2 + Z = 6.0000000000 + Atom coordinates: -1.4796555562 1.2689510932 0.0000000000 + Atom n. 3 + Z = 6.0000000000 + Atom coordinates: -1.4796555562 -1.2689510932 0.0000000000 + Atom n. 4 + Z = 6.0000000000 + Atom coordinates: 1.4796555562 -1.2689510932 -0.0000000000 + Atom n. 5 + Z = 1.0000000000 + Atom coordinates: 2.9125192873 2.7063233843 -0.0000000000 + Atom n. 6 + Z = 1.0000000000 + Atom coordinates: -2.9125192873 2.7063233843 0.0000000000 + Atom n. 7 + Z = 1.0000000000 + Atom coordinates: -2.9125192873 -2.7063233843 0.0000000000 + Atom n. 8 + Z = 1.0000000000 + Atom coordinates: 2.9125192873 -2.7063233843 -0.0000000000 + + ------------------ + Nuclear repulsion energy = 98.8821559841 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 10 + ------------------ + s-type shell with K = 10 + Exponents Contraction + 8236.0000000000 0.0005310000 + 1235.0000000000 0.0041080000 + 280.8000000000 0.0210870000 + 79.2700000000 0.0818530000 + 25.5900000000 0.2348170000 + 8.9970000000 0.4344010000 + 3.3190000000 0.3461290000 + 0.9059000000 0.0393780000 + 0.3643000000 -0.0089830000 + 0.1285000000 0.0023850000 + s-type shell with K = 10 + Exponents Contraction + 8236.0000000000 -0.0001130000 + 1235.0000000000 -0.0008780000 + 280.8000000000 -0.0045400000 + 79.2700000000 -0.0181330000 + 25.5900000000 -0.0557600000 + 8.9970000000 -0.1268950000 + 3.3190000000 -0.1703520000 + 0.9059000000 0.1403820000 + 0.3643000000 0.5986840000 + 0.1285000000 0.3953890000 + s-type shell with K = 1 + Exponents Contraction + 0.9059000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1285000000 1.0000000000 + p-type shell with K = 5 + Exponents Contraction + 18.7100000000 0.0140310000 + 4.1330000000 0.0868660000 + 1.2000000000 0.2902160000 + 0.3827000000 0.5010080000 + 0.1209000000 0.3434060000 + p-type shell with K = 1 + Exponents Contraction + 0.3827000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1209000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.0970000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.3180000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.7610000000 1.0000000000 + ------------------ + Atom n. 2 + number of shells 10 + ------------------ + s-type shell with K = 10 + Exponents Contraction + 8236.0000000000 0.0005310000 + 1235.0000000000 0.0041080000 + 280.8000000000 0.0210870000 + 79.2700000000 0.0818530000 + 25.5900000000 0.2348170000 + 8.9970000000 0.4344010000 + 3.3190000000 0.3461290000 + 0.9059000000 0.0393780000 + 0.3643000000 -0.0089830000 + 0.1285000000 0.0023850000 + s-type shell with K = 10 + Exponents Contraction + 8236.0000000000 -0.0001130000 + 1235.0000000000 -0.0008780000 + 280.8000000000 -0.0045400000 + 79.2700000000 -0.0181330000 + 25.5900000000 -0.0557600000 + 8.9970000000 -0.1268950000 + 3.3190000000 -0.1703520000 + 0.9059000000 0.1403820000 + 0.3643000000 0.5986840000 + 0.1285000000 0.3953890000 + s-type shell with K = 1 + Exponents Contraction + 0.9059000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1285000000 1.0000000000 + p-type shell with K = 5 + Exponents Contraction + 18.7100000000 0.0140310000 + 4.1330000000 0.0868660000 + 1.2000000000 0.2902160000 + 0.3827000000 0.5010080000 + 0.1209000000 0.3434060000 + p-type shell with K = 1 + Exponents Contraction + 0.3827000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1209000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.0970000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.3180000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.7610000000 1.0000000000 + ------------------ + Atom n. 3 + number of shells 10 + ------------------ + s-type shell with K = 10 + Exponents Contraction + 8236.0000000000 0.0005310000 + 1235.0000000000 0.0041080000 + 280.8000000000 0.0210870000 + 79.2700000000 0.0818530000 + 25.5900000000 0.2348170000 + 8.9970000000 0.4344010000 + 3.3190000000 0.3461290000 + 0.9059000000 0.0393780000 + 0.3643000000 -0.0089830000 + 0.1285000000 0.0023850000 + s-type shell with K = 10 + Exponents Contraction + 8236.0000000000 -0.0001130000 + 1235.0000000000 -0.0008780000 + 280.8000000000 -0.0045400000 + 79.2700000000 -0.0181330000 + 25.5900000000 -0.0557600000 + 8.9970000000 -0.1268950000 + 3.3190000000 -0.1703520000 + 0.9059000000 0.1403820000 + 0.3643000000 0.5986840000 + 0.1285000000 0.3953890000 + s-type shell with K = 1 + Exponents Contraction + 0.9059000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1285000000 1.0000000000 + p-type shell with K = 5 + Exponents Contraction + 18.7100000000 0.0140310000 + 4.1330000000 0.0868660000 + 1.2000000000 0.2902160000 + 0.3827000000 0.5010080000 + 0.1209000000 0.3434060000 + p-type shell with K = 1 + Exponents Contraction + 0.3827000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1209000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.0970000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.3180000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.7610000000 1.0000000000 + ------------------ + Atom n. 4 + number of shells 10 + ------------------ + s-type shell with K = 10 + Exponents Contraction + 8236.0000000000 0.0005310000 + 1235.0000000000 0.0041080000 + 280.8000000000 0.0210870000 + 79.2700000000 0.0818530000 + 25.5900000000 0.2348170000 + 8.9970000000 0.4344010000 + 3.3190000000 0.3461290000 + 0.9059000000 0.0393780000 + 0.3643000000 -0.0089830000 + 0.1285000000 0.0023850000 + s-type shell with K = 10 + Exponents Contraction + 8236.0000000000 -0.0001130000 + 1235.0000000000 -0.0008780000 + 280.8000000000 -0.0045400000 + 79.2700000000 -0.0181330000 + 25.5900000000 -0.0557600000 + 8.9970000000 -0.1268950000 + 3.3190000000 -0.1703520000 + 0.9059000000 0.1403820000 + 0.3643000000 0.5986840000 + 0.1285000000 0.3953890000 + s-type shell with K = 1 + Exponents Contraction + 0.9059000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1285000000 1.0000000000 + p-type shell with K = 5 + Exponents Contraction + 18.7100000000 0.0140310000 + 4.1330000000 0.0868660000 + 1.2000000000 0.2902160000 + 0.3827000000 0.5010080000 + 0.1209000000 0.3434060000 + p-type shell with K = 1 + Exponents Contraction + 0.3827000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1209000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.0970000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.3180000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.7610000000 1.0000000000 + ------------------ + Atom n. 5 + number of shells 6 + ------------------ + s-type shell with K = 5 + Exponents Contraction + 33.8700000000 0.0060680000 + 5.0950000000 0.0453080000 + 1.1590000000 0.2028220000 + 0.3258000000 0.5039030000 + 0.1027000000 0.3834210000 + s-type shell with K = 1 + Exponents Contraction + 0.3258000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1027000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 1.4070000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.3880000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.0570000000 1.0000000000 + ------------------ + Atom n. 6 + number of shells 6 + ------------------ + s-type shell with K = 5 + Exponents Contraction + 33.8700000000 0.0060680000 + 5.0950000000 0.0453080000 + 1.1590000000 0.2028220000 + 0.3258000000 0.5039030000 + 0.1027000000 0.3834210000 + s-type shell with K = 1 + Exponents Contraction + 0.3258000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1027000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 1.4070000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.3880000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.0570000000 1.0000000000 + ------------------ + Atom n. 7 + number of shells 6 + ------------------ + s-type shell with K = 5 + Exponents Contraction + 33.8700000000 0.0060680000 + 5.0950000000 0.0453080000 + 1.1590000000 0.2028220000 + 0.3258000000 0.5039030000 + 0.1027000000 0.3834210000 + s-type shell with K = 1 + Exponents Contraction + 0.3258000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1027000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 1.4070000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.3880000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.0570000000 1.0000000000 + ------------------ + Atom n. 8 + number of shells 6 + ------------------ + s-type shell with K = 5 + Exponents Contraction + 33.8700000000 0.0060680000 + 5.0950000000 0.0453080000 + 1.1590000000 0.2028220000 + 0.3258000000 0.5039030000 + 0.1027000000 0.3834210000 + s-type shell with K = 1 + Exponents Contraction + 0.3258000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1027000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 1.4070000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.3880000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.0570000000 1.0000000000 + ------------------ + Number of shells 64 + ------------------ + + ------------------ + Number of basis functions 200 + ------------------ + + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 267.546 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -122.1107031933 | -29.2357074301 | 1.000000 | + | 2 | -126.1051995597 | -18.9714527624 | 0.546417 | + | 3 | -153.4623092547 | -22.3636163876 | 0.059030 | + | 4 | -153.6327628620 | -22.2496065000 | 0.026317 | + | 5 | -153.6551439113 | -22.2059186762 | 0.016742 | + | 6 | -153.6615108002 | -22.1653185491 | 0.011174 | + | 7 | -153.6649694306 | -22.1364074108 | 0.006646 | + | 8 | -153.6667296817 | -22.1068985705 | 0.001992 | + | 9 | -153.6668797072 | -22.1075890613 | 0.001238 | + | 10 | -153.6669411172 | -22.1094815117 | 0.000718 | + | 11 | -153.6669655018 | -22.1098401907 | 0.000576 | + | 12 | -153.6669825351 | -22.1143275651 | 0.000465 | + | 13 | -153.6669808990 | -22.1131690689 | 0.000418 | + | 14 | -153.6669839443 | -22.1129039547 | 0.000347 | + | 15 | -153.6669893819 | -22.1117526014 | 0.000142 | + | 16 | -153.6669878671 | -22.1106855894 | 0.000288 | + | 17 | -153.6669877479 | -22.1105933714 | 0.000294 | + | 18 | -153.6669889807 | -22.1112623809 | 0.000211 | + | 19 | -153.6669885114 | -22.1112861308 | 0.000215 | + | 20 | -153.6669867528 | -22.1108470139 | 0.000289 | + | 21 | -153.6669906090 | -22.1121914620 | 0.000099 | + | 22 | -153.6669888407 | -22.1137589647 | 0.000251 | + | 23 | -153.6669883522 | -22.1138854901 | 0.000266 | + | 24 | -153.6669906395 | -22.1121472154 | 0.000090 | + | 25 | -153.6669906846 | -22.1128389746 | 0.000163 | + | 26 | -153.6669907512 | -22.1125787636 | 0.000139 | + | 27 | -153.6669902848 | -22.1127149732 | 0.000172 | + | 28 | -153.6669895848 | -22.1128674015 | 0.000211 | + | 29 | -153.6669781390 | -22.1144440040 | 0.000558 | + | 30 | -153.6669843312 | -22.1137385482 | 0.000408 | + | 31 | -153.6669913031 | -22.1122193121 | 0.000069 | + | 32 | -153.6669913934 | -22.1117132462 | 0.000104 | + | 33 | -153.6669915077 | -22.1119193203 | 0.000078 | + | 34 | -153.6669914838 | -22.1118835214 | 0.000084 | + | 35 | -153.6669913965 | -22.1118279345 | 0.000093 | + | 36 | -153.6669914311 | -22.1118467510 | 0.000090 | + | 37 | -153.6669916950 | -22.1120537981 | 0.000054 | + | 38 | -153.6669918316 | -22.1124173188 | 0.000050 | + | 39 | -153.6669918355 | -22.1123672551 | 0.000045 | + | 40 | -153.6669918127 | -22.1123961474 | 0.000050 | + | 41 | -153.6669917906 | -22.1124084837 | 0.000055 | + | 42 | -153.6669917490 | -22.1124488350 | 0.000063 | + | 43 | -153.6669917491 | -22.1124415677 | 0.000062 | + | 44 | -153.6669918988 | -22.1122646246 | 0.000022 | + | 45 | -153.6669919189 | -22.1122004870 | 0.000020 | + | 46 | -153.6669919196 | -22.1121615694 | 0.000025 | + | 47 | -153.6669919154 | -22.1121533998 | 0.000026 | + | 48 | -153.6669919118 | -22.1121467561 | 0.000028 | + | 49 | -153.6669918882 | -22.1121049876 | 0.000035 | + | 50 | -153.6669918969 | -22.1121181666 | 0.000033 | + | 51 | -153.6669919492 | -22.1123274023 | 0.000016 | + | 52 | -153.6669919499 | -22.1123073259 | 0.000014 | + | 53 | -153.6669919495 | -22.1123090022 | 0.000015 | + | 54 | -153.6669919470 | -22.1123161967 | 0.000016 | + | 55 | -153.6669919453 | -22.1123235140 | 0.000018 | + | 56 | -153.6669919530 | -22.1122967143 | 0.000012 | + | 57 | -153.6669919589 | -22.1122387282 | 0.000008 | + | 58 | -153.6669919589 | -22.1122425143 | 0.000008 | + | 59 | -153.6669919585 | -22.1122404339 | 0.000008 | + | 60 | -153.6669919586 | -22.1122418184 | 0.000008 | + | 61 | -153.6669919604 | -22.1122628388 | 0.000004 | + | 62 | -153.6669919620 | -22.1122781779 | 0.000003 | + | 63 | -153.6669919559 | -22.1123263244 | 0.000012 | + | 64 | -153.6669919613 | -22.1122630427 | 0.000004 | + | 65 | -153.6669919620 | -22.1122698434 | 0.000002 | + | 66 | -153.6669919623 | -22.1122683722 | 0.000002 | + | 67 | -153.6669919626 | -22.1122713590 | 0.000002 | + | 68 | -153.6669919628 | -22.1122767329 | 0.000000 | + | 69 | -153.6669919627 | -22.1122699749 | 0.000001 | + | 70 | -153.6669919627 | -22.1122835084 | 0.000002 | + | 71 | -153.6669919628 | -22.1122802673 | 0.000001 | + | 72 | -153.6669919628 | -22.1122781292 | 0.000000 | + | 73 | -153.6669919628 | -22.1122784819 | 0.000000 | + | 74 | -153.6669919628 | -22.1122782238 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -401.8909585616 au + One-electron a energy: -210.7027256940 au + One-electron b energy: -191.1882328675 au + Kinetic energy: 153.5357501226 au + Kinetic a energy: 78.0377461888 au + Kinetic b energy: 75.4980039338 au + Potential energy: -555.4267086842 au + Potential a energy: -288.7404718829 au + Potential b energy: -266.6862368013 au + ------------------------------------------------- + Two-electron energy: 149.3418106147 au + Two-electron aa energy: 36.6042181785 au + Two-electron ab energy: 85.3702710071 au + Two-electron bb energy: 27.3673214291 au + Hartree energy: 171.4540888385 au + Hartree aa energy: 48.0908289638 au + Hartree ab energy: 85.3702710071 au + Hartree bb energy: 37.9929888676 au + Exchange energy: -22.1122782238 au + Exchange a energy: -11.4866107853 au + Exchange b energy: -10.6256674385 au + ------------------------------------------------- + Electronic energy: -252.5491479469 au + Nuclear repulsion: 98.8821559841 au + UHF energy: -153.6669919628 au + ------------------------------------------------- + UHF HOMO a energy: -6.524680 eV + UHF LUMO a energy: 4.376547 eV + UHF HOMOa-LUMOa gap: 10.901228 eV + ------------------------------------------------- + UHF HOMO b energy: -10.326628 eV + UHF LUMO b energy: 1.647334 eV + UHF HOMOb-LUMOb gap : 11.973961 eV + ------------------------------------------------- + S (exact) : 3.000000 + S : 3.011889 + (exact) : 2.000000 + : 2.017868 + ------------------------------------------------- + Dipole moment (Debye) + X Y Z Tot. + 0.000002 -0.000000 -0.000000 0.000002 + ------------------------------------------------- + + ----------------------------------------- + UHF spin-up orbital coefficients + ----------------------------------------- + 1 2 3 4 5 + 1 0.49873759 0.49883740 0.49957946 -0.49972505 -0.01590178 + 2 -0.00119861 -0.00111094 0.00070076 -0.00095975 0.42027669 + 3 0.00309620 0.00412978 0.00421941 -0.00519572 -0.00740937 + 4 -0.00182437 -0.00461394 -0.00623290 0.02441595 -0.09945409 + 5 -0.00083660 -0.00008355 -0.00054459 0.00011763 -0.08861844 + 6 -0.00099091 -0.00066660 0.00111589 -0.00116872 -0.15298306 + 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 + 8 0.00241658 0.00251973 0.00193846 -0.00172130 0.02454495 + 9 0.00255364 0.00238216 -0.00166823 0.00191455 0.04449268 + 10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 11 0.00038019 0.00138900 0.00078671 -0.00550822 0.02814076 + 12 0.00044248 0.00130567 0.00050590 -0.00517455 0.04929663 + 13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 14 0.00042662 0.00054181 0.00068343 -0.00063324 0.00282648 + 15 0.00021036 0.00023083 0.00018736 -0.00017542 0.00387228 + 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 17 0.00050551 0.00084399 0.00080219 -0.00088718 0.00835025 + 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 19 0.00040160 0.00071502 0.00072229 -0.00093817 -0.00395980 + 20 0.00195117 0.00416664 0.00463332 -0.00507303 0.00019718 + 21 0.00066873 0.00247083 0.00231208 -0.00163689 0.00440281 + 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 23 0.00200143 0.00462571 0.00544218 -0.00626900 0.00112330 + 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 25 0.00141138 0.00227623 0.00268275 -0.00416572 -0.00424962 + 26 -0.00040212 -0.00012224 -0.00007958 -0.00006371 -0.00847715 + 27 -0.00001472 0.00027164 0.00067106 -0.00062987 -0.00206425 + 28 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 29 -0.00002239 0.00031275 0.00011342 -0.00021889 -0.00174072 + 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 31 -0.00023511 -0.00013313 -0.00012639 0.00016587 -0.00138460 + 32 -0.00060576 -0.00015376 0.00026208 -0.00048037 -0.01132227 + 33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 34 -0.00026300 -0.00010990 0.00024999 -0.00023072 -0.00213184 + 35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 36 0.49866780 -0.49890716 0.49952180 0.49978269 -0.01590179 + 37 -0.00119844 0.00111109 0.00070067 0.00095984 0.42027772 + 38 0.00309563 -0.00413023 0.00421883 0.00519622 -0.00740939 + 39 -0.00182373 0.00461420 -0.00623012 -0.02441667 -0.09945433 + 40 0.00083659 -0.00008367 0.00054457 0.00011770 0.08861832 + 41 -0.00099083 0.00066675 0.00111574 0.00116883 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3.61354782 + 122 3.63247465 + 123 3.65178914 + 124 3.70298594 + 125 3.72672445 + 126 3.78248330 + 127 3.79919673 + 128 3.81141590 + 129 3.81789147 + 130 3.85979200 + 131 3.88136375 + 132 3.89606918 + 133 3.91722088 + 134 3.92313109 + 135 3.93606931 + 136 3.94537133 + 137 4.01246587 + 138 4.07739879 + 139 4.11126720 + 140 4.14006368 + 141 4.14435806 + 142 4.18031328 + 143 4.22805080 + 144 4.24093291 + 145 4.28173792 + 146 4.28997170 + 147 4.29775610 + 148 4.29789258 + 149 4.33214412 + 150 4.33895335 + 151 4.50270397 + 152 4.50650217 + 153 4.52077254 + 154 4.62973164 + 155 4.65531354 + 156 4.68486560 + 157 4.75868799 + 158 4.77674538 + 159 4.77715971 + 160 4.90684880 + 161 5.02545542 + 162 5.03621263 + 163 5.04298407 + 164 5.13396940 + 165 5.17023421 + 166 5.17837896 + 167 5.19892688 + 168 5.25287072 + 169 5.25689810 + 170 5.31974384 + 171 5.38150272 + 172 5.40919434 + 173 5.43758366 + 174 5.46229620 + 175 5.54461985 + 176 5.56478446 + 177 5.64116890 + 178 6.03714826 + 179 6.06051704 + 180 6.07406062 + 181 6.09931608 + 182 6.42615069 + 183 6.55773005 + 184 6.67719508 + 185 6.68837030 + 186 7.14954359 + 187 7.34266917 + 188 8.00897979 + 189 8.07138226 + 190 8.15571689 + 191 8.59958735 + 192 8.72742273 + 193 8.80401618 + 194 8.88147402 + 195 9.88467623 + 196 10.05936428 + 197 11.94238379 + 198 15.26151980 + 199 20.28665911 + 200 30.66469488 + + Total CPU time for UHF = 388.460 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 7202.000 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 | 0.401991 | 10.938732 | + | 2 | 0.409333 | 11.138514 | + | 3 | 0.418845 | 11.397365 | + | 4 | 0.420240 | 11.435309 | + | 5 | 0.422181 | 11.488135 | + | 6 | 0.504270 | 13.721875 | + | 7 | 0.504370 | 13.724600 | + | 8 | 0.505848 | 13.764834 | + | 9 | 0.511334 | 13.914093 | + | 10 | 0.511859 | 13.928386 | + | 11 | 0.513404 | 13.970421 | + | 12 | 0.520833 | 14.172577 | + | 13 | 0.522579 | 14.220101 | + | 14 | 0.544722 | 14.822644 | + | 15 | 0.544967 | 14.829300 | + | 16 | 0.553920 | 15.072936 | + | 17 | 0.559368 | 15.221188 | + | 18 | 0.561983 | 15.292346 | + | 19 | 0.563921 | 15.345079 | + | 20 | 0.577516 | 15.715001 | + ------------------------------------------------------------- + + *** 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| -306.145967 -305.854804| 11.778629 11.741920| 0.787583 0.778098| -296.869314 -296.718439| +| 2| -306.131440 -305.838458| 11.761821 11.716322| 0.804709 0.772975| -296.666599 -296.782037| +| 3| -306.105229 -305.814169| 11.735251 11.712978| 0.802740 0.809573| -296.684870 -296.331653| +| 4| -306.088138 -305.800053| 11.779708 11.695878| 0.731774 0.796092| -297.468049 -296.489061| +| 5| -32.249994 -30.945278| 4.437229 3.635391| 0.354489 0.529967| -30.677044 -29.018642| +| 6| -25.765019 -24.202628| 3.194795 2.301712| 0.654608 0.807630| -23.673682 -22.343696| +| 7| -23.176254 -21.844986| 2.196541 1.698537| 0.483335 0.876679| -22.114589 -20.355914| +| 8| -19.536658 -18.858901| 1.313866 1.015351| 0.882260 0.902415| -18.377486 -17.942632| +| 9| -19.190456 -18.790051| 1.120875 1.013664| 0.897126 0.901945| -18.184890 -17.875783| +| 10| -15.359253 -15.080431| 0.711545 0.678453| 0.920616 0.921159| -14.704193 -14.455468| +| 11| -15.323995 -14.467497| 1.721112 0.595557| 0.847541 0.919738| -13.865283 -13.919741| +| 12| -14.913874 -12.224124| 0.632198 0.202800| 0.919157 0.929417| -14.332785 -12.035638| +| 13| -12.541480 -10.326628| 0.245097 -1.057854| 0.928984 0.937719| -12.313788 -11.318598| +| 14| -9.314481 1.647334| 0.246838 -1.939382| 0.926864 0.939510| -9.085696 -0.174736| +| 15| -6.524680 3.531805| -0.249251 -1.901923| 0.936845 0.944141| -6.758191 1.736122| +| 16| 4.376547 4.466934| -0.627798 -0.633121| 0.978255 0.978383| 3.762401 3.847498| +| 17| 4.510401 4.717604| -0.986568 -0.648058| 0.945001 0.977565| 3.578093 4.084085| +| 18| 4.561020 4.942969| -0.666022 -0.588517| 0.976390 0.979690| 3.910723 4.366405| +| 19| 4.822768 4.994879| -0.586894 -0.549382| 0.979362 0.980769| 4.247986 4.456062| +| 20| 4.868239 7.425079| -0.550839 -1.235031| 0.980109 0.962813| 4.328357 6.235975| +| 21| 7.116084 8.122109| -1.213923 -2.195472| 0.962408 0.921345| 5.947795 6.099322| +| 22| 8.082590 8.435741| -1.114012 -1.142349| 0.965831 0.964498| 7.006643 7.333947| +| 23| 8.603543 8.757412| -0.831397 -0.839875| 0.974162 0.974228| 7.793628 7.939182| +| 24| 9.896572 10.019006| -1.029606 -1.033800| 0.966092 0.965745| 8.901878 9.020618| +| 25| 10.374262 11.248183| -1.222729 -1.512755| 0.960454 0.954706| 9.199887 9.803947| +| 26| 11.239754 11.433524| -1.413724 -1.333547| 0.954921 0.957732| 9.889758 10.156343| +| 27| 11.947219 12.667127| -1.477843 -1.745158| 0.948662 0.939058| 10.545245 11.028323| +| 28| 12.070629 13.521381| -1.176401 -2.030191| 0.958835 0.935632| 10.942655 11.621868| +| 29| 12.944811 13.774239| -1.306543 -1.758358| 0.953328 0.937256| 11.699246 12.126208| +| 30| 13.140481 13.931995| -1.564961 -1.526731| 0.947469 0.953685| 11.657729 12.475975| +| 31| 13.405049 14.108593| -1.183789 -1.327420| 0.957361 0.945728| 12.271736 12.853215| +| 32| 13.985189 14.697827| -1.580773 -2.377161| 0.954157 0.924609| 12.476884 12.499882| +| 33| 15.229292 15.673797| -1.662448 -1.782017| 0.935726 0.869336| 13.673696 14.124625| +| 34| 15.323927 16.104119| -1.660528 -1.469393| 0.899760 0.879642| 13.829850 14.811580| +| 35| 15.824942 16.697263| -1.383739 -2.025685| 0.875866 0.864569| 14.612972 14.945918| +| 36| 16.410928 16.778486| -1.088323 -1.145014| 0.887080 0.776704| 15.445499 15.889148| +| 37| 16.493346 17.025854| -1.957907 -2.171932| 0.880808 0.858510| 14.768805 15.161230| +| 38| 16.619378 17.259488| -1.974677 -6.944518| 0.843233 0.056197| 14.954264 16.869225| +| 39| 19.011710 19.544382| -1.883381 -2.319889| 0.922676 0.805950| 17.273960 17.674666| +| 40| 19.189753 19.692323| -2.197146 -2.806832| 0.880282 0.696481| 17.255645 17.737419| +| 41| 19.414082 20.165046| -2.710489 -2.196174| 0.826378 0.800738| 17.174193 18.406486| +| 42| 21.278708 22.422856| -1.834376 -1.465500| 0.894441 0.709623| 19.637967 21.382904| +| 43| 22.295229 22.862818| -1.480843 -2.311272| 0.844691 0.701305| 21.044374 21.241912| +| 44| 23.761365 23.962394| -1.735231 -1.647151| 0.814333 0.504884| 22.348310 23.130774| +| 45| 23.918809 24.668997| -1.949889 -2.066374| 0.656580 0.628379| 22.638550 23.370531| +| 46| 24.419651 25.163567| -1.899639 -1.882146| 0.634665 0.469219| 23.214017 24.280429| +| 47| 25.446741 25.871371| -1.927764 -1.813675| 0.736291 0.713995| 24.027345 24.576417| +| 48| 28.391377 28.931677| -3.018011 -3.424943| 0.541277 0.528917| 26.757796 27.120168| +| 49| 28.884481 29.155288| -1.999706 -2.248161| 0.393814 0.429738| 28.096968 28.189169| +| 50| 29.236566 29.662658| -2.063308 -2.318238| 0.331520 0.345248| 28.552538 28.862291| +| 51| 29.904057 30.086061| -2.079287 -1.684609| 0.427765 0.239012| 29.014611 29.683420| +| 52| 30.570691 30.812704| -1.748852 -1.654594| 0.349180 0.234168| 29.960027 30.425251| +| 53| 31.667435 32.082224| -3.345470 -2.312907| 0.230893 0.558827| 30.894988 30.789710| +| 54| 31.721932 32.285549| -2.323806 -3.028035| 0.597862 0.191709| 30.332616 31.705048| +| 55| 32.056754 32.624646| -2.969842 -4.047961| 0.176744 0.208165| 31.531854 31.782000| +| 56| 32.660673 33.107387| -2.361603 -2.583202| 0.442512 0.246369| 31.615635 32.470966| +| 57| 33.179304 34.107962| -2.738244 -3.295931| 0.394105 0.358621| 32.100150 32.925971| +| 58| 34.185364 34.330828| -2.911655 -2.955026| 0.332287 0.393806| 33.217858 33.167122| +| 59| 35.452852 35.703821| -3.060619 -2.919264| 0.365479 0.389471| 34.334260 34.566853| +| 60| 35.588430 36.165272| -2.824519 -3.135474| 0.323830 0.338925| 34.673768 35.102583| +| 61| 36.656240 36.786170| -2.259884 -2.258902| 0.267645 0.237117| 36.051394 36.250546| +| 62| 37.595975 37.693336| -3.060975 -3.252263| 0.345208 0.384123| 36.539304 36.444068| +| 63| 38.223085 38.646165| -3.330365 -3.226503| 0.353117 0.324777| 37.047077 37.598273| +| 64| 39.400702 40.093140| -2.726326 -3.256523| 0.164845 0.168329| 38.951281 39.544975| +| 65| 40.916797 41.137692| -2.654776 -3.122299| 0.306767 0.238607| 40.102399 40.392689| +| 66| 40.938199 41.226027| -2.650455 -2.785578| 0.124651 0.117669| 40.607816 40.898251| +| 67| 40.968889 41.569562| -3.208385 -3.471347| 0.243496 0.174761| 40.187661 40.962908| +| 68| 41.368902 41.632244| -2.415133 -2.616795| 0.317919 0.291944| 40.601086 40.868285| +| 69| 41.423654 41.789992| -3.070020 -2.934999| 0.171970 0.167545| 40.895703 41.298249| +| 70| 41.616188 42.005509| -3.168534 -2.163868| 0.182275 0.226198| 41.038642 41.516047| +| 71| 43.822254 44.220882| -3.117258 -3.160400| 0.308638 0.313280| 42.860150 43.230791| +| 72| 44.927291 45.773184| -3.060221 -2.880523| 0.241388 0.255794| 44.188590 45.036365| +| 73| 47.507084 47.662171| -2.740789 -2.933455| 0.203445 0.213813| 46.949483 47.034959| +| 74| 49.445249 49.636921| -4.073616 -4.274471| 0.147430 0.150339| 48.844677 48.994302| +| 75| 49.495280 49.784193| -3.522368 -3.505717| 0.162683 0.152037| 48.922251 49.251194| +| 76| 50.361322 50.524901| -4.227408 -2.413242| 0.113760 0.163619| 49.880411 50.130050| +| 77| 50.372254 51.499294| -2.919056 -4.206745| 0.137340 0.096048| 49.971352 51.095246| +| 78| 52.928741 53.374121| -2.831735 -3.190480| 0.085595 0.083646| 52.686358 53.107250| +| 79| 55.339023 56.515964| -3.048623 -4.533066| 0.100338 0.106657| 55.033131 56.032482| +| 80| 56.582616 56.766190| -2.388860 -2.340499| 0.075266 0.083247| 56.402817 56.571350| +| 81| 57.670446 58.833304| -5.255353 -6.209830| 0.095561 0.092453| 57.168241 58.259187| +| 82| 60.746697 61.343863| -4.002500 -4.075159| 0.080732 0.070153| 60.423566 61.057977| +| 83| 64.430742 64.541572| -3.140074 -2.958360| 0.102760 0.100597| 64.108068 64.243969| +| 84| 65.352755 65.619446| -2.768683 -3.772107| 0.086090 0.088118| 65.114400 65.287055| +| 85| 70.442190 70.785896| -5.055658 -4.484186| 0.068311 0.077878| 70.096834 70.436677| +| 86| 71.306964 71.547897| -2.788936 -2.910040| 0.096749 0.089950| 71.037138 71.286138| +| 87| 71.340710 71.820830| -3.025352 -1.821419| 0.107515 0.086886| 71.015439 71.662574| +| 88| 71.522486 72.048325| -2.173247 -2.539912| 0.103013 0.120721| 71.298613 71.741704| +| 89| 72.574614 73.398425| -1.417070 -0.152941| 0.092361 0.058658| 72.443732 73.389454| +| 90| 72.979167 73.983386| -1.677985 -2.491689| 0.079097 0.070576| 72.846443 73.807532| +| 91| 74.414498 74.895222| -3.674847 -3.780847| 0.092753 0.104911| 74.073644 74.498569| +| 92| 75.653760 76.014024| -3.365621 -3.001323| 0.078862 0.074449| 75.388341 75.790578| +| 93| 76.471907 76.913055| -2.366110 -2.919379| 0.084561 0.084549| 76.271825 76.666226| +| 94| 76.529086 77.142403| -2.373411 -3.066897| 0.115893 0.113536| 76.254024 76.794199| +| 95| 78.149816 78.324664| -2.699086 -2.340438| 0.111820 0.105886| 77.848004 78.076843| +| 96| 79.316175 80.112745| -2.468139 -2.501002| 0.108004 0.109511| 79.049607 79.838858| +| 97| 80.163319 80.781303| -2.463532 -3.216437| 0.129206 0.095607| 79.845015 80.473790| +| 98| 81.919665 82.371063| -2.624772 -2.580748| 0.095931 0.098455| 81.667869 82.116975| +| 99| 82.203958 82.458811| -3.267367 -3.969520| 0.082051 0.091269| 81.935868 82.096516| +|100| 82.325360 82.475672| -4.091265 -3.354688| 0.091601 0.094443| 81.950598 82.158845| +|101| 82.341240 82.707342| -2.430116 -3.139735| 0.088340 0.077881| 82.126563 82.462815| +|102| 87.068980 87.349513| -3.406602 -3.716162| 0.061372 0.072709| 86.859912 87.079313| +|103| 87.199657 87.652400| 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0.099670 0.112875| 93.352424 93.518617| +|115| 94.061552 94.619190| -2.893925 -3.415029| 0.174682 0.159454| 93.556037 94.074650| +|116| 94.437717 94.840656| -3.378120 -3.207016| 0.109702 0.099818| 94.067132 94.520538| +|117| 94.460684 95.205927| -2.959215 -3.511104| 0.144069 0.132376| 94.034352 94.741141| +|118| 95.071598 95.474289| -3.119577 -2.295064| 0.151663 0.125724| 94.598473 95.185743| +|119| 95.121311 95.631210| -2.142496 -2.597887| 0.131857 0.105986| 94.838807 95.355870| +|120| 97.028277 97.140242| -1.814443 -2.082609| 0.148936 0.164734| 96.758041 96.797165| +|121| 98.064765 98.329645| -3.155429 -2.544312| 0.070274 0.076545| 97.843019 98.134891| +|122| 98.248646 98.844670| -3.410645 -3.773094| 0.098123 0.100527| 97.913982 98.465371| +|123| 99.113087 99.370244| -3.211528 -3.000368| 0.103916 0.108129| 98.779359 99.045818| +|124| 100.587139 100.763380| -3.659116 -3.102102| 0.104251 0.128416| 100.205672 100.365020| +|125| 101.268557 101.409338| -1.956208 -2.185949| 0.102034 0.092625| 101.068958 101.206864| +|126| 102.784740 102.926613| -2.230823 -2.835117| 0.176256 0.243120| 102.391543 102.237341| +|127| 103.161651 103.381409| -2.540217 -2.868143| 0.074842 0.072353| 102.971537 103.173891| +|128| 103.267773 103.713909| -3.516489 -5.212176| 0.092621 0.069771| 102.942072 103.350249| +|129| 103.780558 103.890119| -3.190110 -3.158130| 0.122292 0.123202| 103.390433 103.501030| +|130| 104.353325 105.030290| -1.931938 -0.615716| 0.070999 0.051348| 104.216160 104.998674| +|131| 105.457634 105.617287| -2.575606 -3.733681| 0.096063 0.071610| 105.210213 105.349919| +|132| 105.726898 106.017442| -2.478323 -2.657890| 0.118175 0.110362| 105.434022 105.724113| +|133| 106.173531 106.593010| -2.975864 -3.361857| 0.060563 0.067659| 105.993304 106.365551| +|134| 106.287761 106.753835| -3.642540 -3.337653| 0.101205 0.113804| 105.919118 106.373996| +|135| 106.735421 107.105901| -2.824908 -3.474402| 0.133392 0.122233| 106.358600 106.681213| +|136| 107.184033 107.359022| 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116.679158 116.947900| -4.798237 -2.842089| 0.076321 0.086811| 116.312954 116.701177| +|148| 116.876729 116.951614| -2.738721 -4.920591| 0.093092 0.083595| 116.621775 116.540275| +|149| 117.657121 117.883646| -2.880266 -2.817837| 0.111706 0.104536| 117.335377 117.589081| +|150| 117.888644 118.068935| -4.352774 -3.160114| 0.076685 0.109206| 117.554852 117.723832| +|151| 122.169521 122.524816| -4.042451 -2.961092| 0.086766 0.071638| 121.818772 122.312690| +|152| 122.462122 122.628170| -3.908584 -4.174045| 0.049064 0.044783| 122.270351 122.441244| +|153| 122.628483 123.016487| -3.529389 -2.897508| 0.077684 0.080313| 122.354307 122.783780| +|154| 125.898700 125.981415| -4.653186 -4.885150| 0.060045 0.061404| 125.619302 125.681445| +|155| 126.632845 126.677534| -3.790025 -4.118042| 0.066632 0.074563| 126.380309 126.370479| +|156| 127.476524 127.481686| -3.052548 -3.271478| 0.113209 0.109344| 127.130949 127.123971| +|157| 129.397529 129.490496| -2.532785 -2.331592| 0.079051 0.080524| 129.197310 129.302748| +|158| 129.793184 129.981862| -3.228874 -3.503701| 0.044069 0.047365| 129.650890 129.815909| +|159| 129.958955 129.993137| -5.256510 -4.181308| 0.056861 0.084003| 129.660067 129.641893| +|160| 132.977770 133.522157| -3.516699 -3.351947| 0.070292 0.062467| 132.730574 133.312772| +|161| 136.602746 136.749607| -1.471068 -0.988487| 0.084719 0.068850| 136.478119 136.681550| +|162| 136.707989 137.042326| -4.552855 -3.053959| 0.054902 0.087096| 136.458030 136.776338| +|163| 136.751283 137.226586| -2.946632 -3.644630| 0.081723 0.055100| 136.510476 137.025766| +|164| 139.630365 139.702423| -2.908126 -3.648676| 0.073267 0.087272| 139.417294 139.383996| +|165| 140.493204 140.689239| -2.020577 -3.427620| 0.046873 0.051625| 140.398493 140.512287| +|166| 140.902253 140.910869| -3.599881 -4.190748| 0.072769 0.082313| 140.640293 140.565914| +|167| 141.327115 141.470006| -1.891470 -1.471118| 0.082674 0.080701| 141.170740 141.351286| +|168| 142.503342 142.937893| -1.601891 -1.614146| 0.070504 0.071298| 142.390402 142.822808| +|169| 142.937601 143.047483| -1.547984 -2.573108| 0.049061 0.045634| 142.861656 142.930063| +|170| 144.707859 144.757603| -1.566709 -1.972612| 0.082461 0.080182| 144.578667 144.599434| +|171| 146.386081 146.438148| -0.923064 -0.488924| 0.058090 0.053980| 146.332461 146.411756| +|172| 146.905497 147.191675| -1.380818 -5.246387| 0.054654 0.052887| 146.830029 146.914207| +|173| 147.661175 147.964188| 2.782107 1.547127| 0.034248 0.042257| 147.756458 148.029565| +|174| 148.397566 148.636651| -2.168884 -3.541042| 0.063686 0.065349| 148.259439 148.405246| +|175| 150.664219 150.876791| -3.236239 -3.087188| 0.048137 0.049294| 150.508435 150.724612| +|176| 151.319015 151.425498| -1.968441 -1.330118| 0.062335 0.061276| 151.196312 151.343994| +|177| 153.434084 153.504024| -0.945646 -0.279428| 0.064676 0.056292| 153.372924 153.488295| +|178| 164.201865 164.279172| -3.140039 -3.114621| 0.062143 0.058684| 164.006732 164.096393| +|179| 164.660938 164.915069| 1.380559 2.060982| 0.043587 0.038891| 164.721113 164.995221| +|180| 165.211009 165.283608| -3.166173 -3.011447| 0.049948 0.048757| 165.052864 165.136778| +|181| 165.869800 165.970844| -2.530649 -2.480082| 0.049496 0.050277| 165.744543 165.846152| +|182| 174.676237 174.864467| -3.289655 -2.978477| 0.058692 0.054944| 174.483160 174.700817| +|183| 178.352023 178.444924| -1.713812 -1.369254| 0.075487 0.075649| 178.222653 178.341342| +|184| 181.617601 181.695733| -0.238704 -0.320935| 0.052091 0.054341| 181.605167 181.678293| +|185| 181.818168 181.999826| -0.907545 -0.896381| 0.082700 0.089667| 181.743114 181.919450| +|186| 194.455813 194.548990| -2.318121 -2.246313| 0.081233 0.087491| 194.267505 194.352457| +|187| 199.723643 199.804205| 0.783987 0.420609| 0.051252 0.047611| 199.763824 199.824231| +|188| 217.812959 217.935441| -1.320472 -1.275381| 0.120807 0.114684| 217.653438 217.789175| +|189| 219.374628 219.633498| -2.138314 -2.713064| 0.098053 0.083975| 219.164961 219.405669| +|190| 221.824136 221.928361| -0.799132 -0.658448| 0.082383 0.077033| 221.758301 221.877638| +|191| 233.771696 234.006691| -0.090236 -0.411478| 0.076158 0.071962| 233.764823 233.977080| +|192| 237.371419 237.485269| -0.866809 -0.718443| 0.128846 0.115828| 237.259733 237.402053| +|193| 239.319308 239.569483| -3.260537 -3.077600| 0.125513 0.103771| 238.910067 239.250118| +|194| 241.422741 241.677218| -3.316394 -3.746808| 0.114965 0.104551| 241.041473 241.285487| +|195| 268.868842 268.975740| -0.200964 -0.395363| 0.089548 0.084284| 268.850846 268.942418| +|196| 273.637465 273.729245| 0.470821 0.495355| 0.089508 0.091557| 273.679608 273.774598| +|197| 324.825733 324.968815| -0.768940 -0.962460| 0.181982 0.142885| 324.685799 324.831294| +|198| 415.132595 415.287107| -0.239633 -0.165469| 0.197416 0.202912| 415.085288 415.253531| +|199| 551.906531 552.028112| -2.163491 -1.961332| 0.240647 0.258922| 551.385895 551.520279| +|200| 834.330913 834.428849| 1.986886 2.435751| 0.067215 0.053461| 834.464460 834.559068| + -------------------------------------------------------------------------------------------------------------------------------- + UG0W0 HOMO energy: -6.758191 eV + UG0W0 LUMO energy: -0.174736 eV + UG0W0 HOMO-LUMO gap : 6.583455 eV + -------------------------------------------------------------------------------------------------------------------------------- + RPA@UG0W0 total energy : -154.539994 au + RPA@UG0W0 correlation energy: -0.873002 au + GM@UG0W0 total energy : -155.210431 au + GM@UG0W0 correlation energy: -1.543439 au + -------------------------------------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + BSE@UGW calculation: spin-flip manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | -0.038253 | -1.040926 | + | 2 | 0.014615 | 0.397693 | + | 3 | 0.061130 | 1.663441 | + | 4 | 0.128583 | 3.498910 | + | 5 | 0.174839 | 4.757609 | + | 6 | 0.183205 | 4.985254 | + | 7 | 0.205460 | 5.590864 | + | 8 | 0.209279 | 5.694779 | + | 9 | 0.228375 | 6.214402 | + | 10 | 0.234206 | 6.373073 | + | 11 | 0.239921 | 6.528579 | + | 12 | 0.240808 | 6.552706 | + | 13 | 0.248069 | 6.750297 | + | 14 | 0.258015 | 7.020950 | + | 15 | 0.265152 | 7.215143 | + | 16 | 0.265957 | 7.237045 | + | 17 | 0.272495 | 7.414959 | + | 18 | 0.276030 | 7.511167 | + | 19 | 0.286263 | 7.789615 | + | 20 | 0.295862 | 8.050826 | + ------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: -1.040926 eV f = 0.0000 = 0.0418 + ------------------------------------------------------------- + 14A -> 15B = 0.156807 + 15A -> 14B = -0.979546 + + ------------------------------------------------------------- + Excitation n. 2: 0.397693 eV f = 0.0000 = 2.0265 + ------------------------------------------------------------- + 14A -> 14B = 0.714158 + 15A -> 15B = -0.689385 + + ------------------------------------------------------------- + Excitation n. 3: 1.663441 eV f = 0.0000 = 0.0381 + ------------------------------------------------------------- + 14A -> 14B = -0.692078 + 15A -> 15B = -0.716791 + + ------------------------------------------------------------- + Excitation n. 4: 3.498910 eV f = 0.0000 = 0.0450 + ------------------------------------------------------------- + 14A -> 15B = -0.976461 + 14A -> 32B = 0.101295 + 15A -> 14B = -0.168722 + + ------------------------------------------------------------- + Excitation n. 5: 4.757609 eV f = 0.0000 = 1.0346 + ------------------------------------------------------------- + 13A -> 14B = -0.975917 + 15A -> 17B = -0.107680 + 15A -> 20B = 0.119712 + + ------------------------------------------------------------- + Excitation n. 6: 4.985254 eV f = 0.0000 = 1.0200 + ------------------------------------------------------------- + 11A -> 14B = -0.751989 + 15A -> 21B = 0.640161 + 15A -> 38B = 0.110097 + + ------------------------------------------------------------- + Excitation n. 7: 5.590864 eV f = 0.0000 = 1.0227 + ------------------------------------------------------------- + 13A -> 14B = -0.157539 + 15A -> 17B = 0.850642 + 15A -> 20B = -0.471112 + 15A -> 33B = 0.106359 + + ------------------------------------------------------------- + Excitation n. 8: 5.694779 eV f = 0.0000 = 1.0214 + ------------------------------------------------------------- + 15A -> 16B = -0.985384 + + ------------------------------------------------------------- + Excitation n. 9: 6.214402 eV f = 0.0000 = 1.0233 + ------------------------------------------------------------- + 15A -> 18B = -0.970540 + 15A -> 23B = 0.173529 + + ------------------------------------------------------------- + Excitation n. 10: 6.373073 eV f = 0.0000 = 1.0359 + ------------------------------------------------------------- + 12A -> 14B = 0.936258 + 15A -> 19B = -0.303805 + + ------------------------------------------------------------- + Excitation n. 11: 6.528579 eV f = 0.0000 = 1.0247 + ------------------------------------------------------------- + 12A -> 14B = -0.315668 + 14A -> 16B = -0.193606 + 15A -> 19B = -0.908468 + 15A -> 29B = 0.150453 + + ------------------------------------------------------------- + Excitation n. 12: 6.552706 eV f = 0.0000 = 1.0354 + ------------------------------------------------------------- + 10A -> 14B = 0.514008 + 13A -> 15B = 0.842813 + + ------------------------------------------------------------- + Excitation n. 13: 6.750297 eV f = 0.0000 = 1.0191 + ------------------------------------------------------------- + 11A -> 14B = -0.646159 + 15A -> 21B = -0.757786 + + ------------------------------------------------------------- + Excitation n. 14: 7.020950 eV f = 0.0000 = 1.0219 + ------------------------------------------------------------- + 14A -> 18B = 0.141024 + 15A -> 17B = -0.485747 + 15A -> 20B = -0.841123 + 15A -> 27B = 0.106690 + 15A -> 35B = 0.112155 + + ------------------------------------------------------------- + Excitation n. 15: 7.215143 eV f = 0.0000 = 1.0193 + ------------------------------------------------------------- + 11A -> 15B = -0.742821 + 14A -> 21B = -0.646484 + 14A -> 38B = -0.114609 + + ------------------------------------------------------------- + Excitation n. 16: 7.237045 eV f = 0.0000 = 1.0305 + ------------------------------------------------------------- + 10A -> 14B = -0.844103 + 13A -> 15B = 0.515424 + + ------------------------------------------------------------- + Excitation n. 17: 7.414959 eV f = 0.0000 = 2.0093 + ------------------------------------------------------------- + 13A -> 17B = 0.990371 + 13A -> 33B = -0.109723 + + ------------------------------------------------------------- + Excitation n. 18: 7.511167 eV f = 0.0000 = 1.0217 + ------------------------------------------------------------- + 12A -> 15B = -0.123806 + 15A -> 22B = 0.980717 + + ------------------------------------------------------------- + Excitation n. 19: 7.789615 eV f = 0.0000 = 1.0227 + ------------------------------------------------------------- + 14A -> 17B = 0.822061 + 14A -> 20B = -0.532001 + 14A -> 33B = 0.101457 + 15A -> 23B = -0.119108 + + ------------------------------------------------------------- + Excitation n. 20: 8.050826 eV f = 0.0000 = 1.0223 + ------------------------------------------------------------- + 14A -> 16B = 0.966101 + 15A -> 19B = -0.212047 + +Thomas-Reiche-Kuhn sum rule = 0.000000 + + + *** dynamical TDA activated *** + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 6.583455 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 -1.040926 -1.408406 -0.367480 1.028861 + 2 0.397693 -0.005713 -0.403406 1.033112 + 3 1.663441 1.474682 -0.188759 1.017639 + 4 3.498910 3.212623 -0.286287 1.023575 + 5 4.757609 4.417208 -0.340401 1.029271 + 6 4.985254 4.464579 -0.520674 1.045128 + 7 5.590864 5.450847 -0.140018 1.012521 + 8 5.694779 5.630970 -0.063809 1.006044 + 9 6.214402 6.149694 -0.064708 1.006213 + 10 6.373073 5.999837 -0.373236 1.031680 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + 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 = -153.6669919628 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = ********* seconds + + Total CPU time for QuAcK = ********* seconds + diff --git a/output/cbutadiene/cbutadiene_square_sf_bse_dynamical_correction.out b/output/cbutadiene/cbutadiene_square_sf_bse_dynamical_correction.out new file mode 100644 index 0000000..5ab4e73 --- /dev/null +++ b/output/cbutadiene/cbutadiene_square_sf_bse_dynamical_correction.out @@ -0,0 +1,17477 @@ +2080 significant shell pairs computed in 0.005867 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 363.619479 seconds + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 8 + ---------------------- + + ---------------------- +Number of spin-up electron 15 +Number of spin-down electron 13 + Total number of electron 28 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 6.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 + Atom n. 2 + Z = 6.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 2.7193158945 + Atom n. 3 + Z = 6.0000000000 + Atom coordinates: 2.7193158945 0.0000000000 0.0000000000 + Atom n. 4 + Z = 6.0000000000 + Atom coordinates: 2.7193158945 0.0000000000 2.7193158945 + Atom n. 5 + Z = 1.0000000000 + Atom coordinates: 4.1531002388 0.0000000000 4.1531002388 + Atom n. 6 + Z = 1.0000000000 + Atom coordinates: -1.4337843443 0.0000000000 4.1531002388 + Atom n. 7 + Z = 1.0000000000 + Atom coordinates: -1.4337843443 0.0000000000 -1.4337843443 + Atom n. 8 + Z = 1.0000000000 + Atom coordinates: 4.1531002388 0.0000000000 -1.4337843443 + + ------------------ + Nuclear repulsion energy = 99.4931812786 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 10 + ------------------ + s-type shell with K = 10 + Exponents Contraction + 8236.0000000000 0.0005310000 + 1235.0000000000 0.0041080000 + 280.8000000000 0.0210870000 + 79.2700000000 0.0818530000 + 25.5900000000 0.2348170000 + 8.9970000000 0.4344010000 + 3.3190000000 0.3461290000 + 0.9059000000 0.0393780000 + 0.3643000000 -0.0089830000 + 0.1285000000 0.0023850000 + s-type shell with K = 10 + Exponents Contraction + 8236.0000000000 -0.0001130000 + 1235.0000000000 -0.0008780000 + 280.8000000000 -0.0045400000 + 79.2700000000 -0.0181330000 + 25.5900000000 -0.0557600000 + 8.9970000000 -0.1268950000 + 3.3190000000 -0.1703520000 + 0.9059000000 0.1403820000 + 0.3643000000 0.5986840000 + 0.1285000000 0.3953890000 + s-type shell with K = 1 + Exponents Contraction + 0.9059000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1285000000 1.0000000000 + p-type shell with K = 5 + Exponents Contraction + 18.7100000000 0.0140310000 + 4.1330000000 0.0868660000 + 1.2000000000 0.2902160000 + 0.3827000000 0.5010080000 + 0.1209000000 0.3434060000 + p-type shell with K = 1 + Exponents Contraction + 0.3827000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1209000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.0970000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.3180000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.7610000000 1.0000000000 + ------------------ + Atom n. 2 + number of shells 10 + ------------------ + s-type shell with K = 10 + Exponents Contraction + 8236.0000000000 0.0005310000 + 1235.0000000000 0.0041080000 + 280.8000000000 0.0210870000 + 79.2700000000 0.0818530000 + 25.5900000000 0.2348170000 + 8.9970000000 0.4344010000 + 3.3190000000 0.3461290000 + 0.9059000000 0.0393780000 + 0.3643000000 -0.0089830000 + 0.1285000000 0.0023850000 + s-type shell with K = 10 + Exponents Contraction + 8236.0000000000 -0.0001130000 + 1235.0000000000 -0.0008780000 + 280.8000000000 -0.0045400000 + 79.2700000000 -0.0181330000 + 25.5900000000 -0.0557600000 + 8.9970000000 -0.1268950000 + 3.3190000000 -0.1703520000 + 0.9059000000 0.1403820000 + 0.3643000000 0.5986840000 + 0.1285000000 0.3953890000 + s-type shell with K = 1 + Exponents Contraction + 0.9059000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1285000000 1.0000000000 + p-type shell with K = 5 + Exponents Contraction + 18.7100000000 0.0140310000 + 4.1330000000 0.0868660000 + 1.2000000000 0.2902160000 + 0.3827000000 0.5010080000 + 0.1209000000 0.3434060000 + p-type shell with K = 1 + Exponents Contraction + 0.3827000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1209000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.0970000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.3180000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.7610000000 1.0000000000 + ------------------ + Atom n. 3 + number of shells 10 + ------------------ + s-type shell with K = 10 + Exponents Contraction + 8236.0000000000 0.0005310000 + 1235.0000000000 0.0041080000 + 280.8000000000 0.0210870000 + 79.2700000000 0.0818530000 + 25.5900000000 0.2348170000 + 8.9970000000 0.4344010000 + 3.3190000000 0.3461290000 + 0.9059000000 0.0393780000 + 0.3643000000 -0.0089830000 + 0.1285000000 0.0023850000 + s-type shell with K = 10 + Exponents Contraction + 8236.0000000000 -0.0001130000 + 1235.0000000000 -0.0008780000 + 280.8000000000 -0.0045400000 + 79.2700000000 -0.0181330000 + 25.5900000000 -0.0557600000 + 8.9970000000 -0.1268950000 + 3.3190000000 -0.1703520000 + 0.9059000000 0.1403820000 + 0.3643000000 0.5986840000 + 0.1285000000 0.3953890000 + s-type shell with K = 1 + Exponents Contraction + 0.9059000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1285000000 1.0000000000 + p-type shell with K = 5 + Exponents Contraction + 18.7100000000 0.0140310000 + 4.1330000000 0.0868660000 + 1.2000000000 0.2902160000 + 0.3827000000 0.5010080000 + 0.1209000000 0.3434060000 + p-type shell with K = 1 + Exponents Contraction + 0.3827000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1209000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.0970000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.3180000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.7610000000 1.0000000000 + ------------------ + Atom n. 4 + number of shells 10 + ------------------ + s-type shell with K = 10 + Exponents Contraction + 8236.0000000000 0.0005310000 + 1235.0000000000 0.0041080000 + 280.8000000000 0.0210870000 + 79.2700000000 0.0818530000 + 25.5900000000 0.2348170000 + 8.9970000000 0.4344010000 + 3.3190000000 0.3461290000 + 0.9059000000 0.0393780000 + 0.3643000000 -0.0089830000 + 0.1285000000 0.0023850000 + s-type shell with K = 10 + Exponents Contraction + 8236.0000000000 -0.0001130000 + 1235.0000000000 -0.0008780000 + 280.8000000000 -0.0045400000 + 79.2700000000 -0.0181330000 + 25.5900000000 -0.0557600000 + 8.9970000000 -0.1268950000 + 3.3190000000 -0.1703520000 + 0.9059000000 0.1403820000 + 0.3643000000 0.5986840000 + 0.1285000000 0.3953890000 + s-type shell with K = 1 + Exponents Contraction + 0.9059000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1285000000 1.0000000000 + p-type shell with K = 5 + Exponents Contraction + 18.7100000000 0.0140310000 + 4.1330000000 0.0868660000 + 1.2000000000 0.2902160000 + 0.3827000000 0.5010080000 + 0.1209000000 0.3434060000 + p-type shell with K = 1 + Exponents Contraction + 0.3827000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1209000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.0970000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.3180000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.7610000000 1.0000000000 + ------------------ + Atom n. 5 + number of shells 6 + ------------------ + s-type shell with K = 5 + Exponents Contraction + 33.8700000000 0.0060680000 + 5.0950000000 0.0453080000 + 1.1590000000 0.2028220000 + 0.3258000000 0.5039030000 + 0.1027000000 0.3834210000 + s-type shell with K = 1 + Exponents Contraction + 0.3258000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1027000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 1.4070000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.3880000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.0570000000 1.0000000000 + ------------------ + Atom n. 6 + number of shells 6 + ------------------ + s-type shell with K = 5 + Exponents Contraction + 33.8700000000 0.0060680000 + 5.0950000000 0.0453080000 + 1.1590000000 0.2028220000 + 0.3258000000 0.5039030000 + 0.1027000000 0.3834210000 + s-type shell with K = 1 + Exponents Contraction + 0.3258000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1027000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 1.4070000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.3880000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.0570000000 1.0000000000 + ------------------ + Atom n. 7 + number of shells 6 + ------------------ + s-type shell with K = 5 + Exponents Contraction + 33.8700000000 0.0060680000 + 5.0950000000 0.0453080000 + 1.1590000000 0.2028220000 + 0.3258000000 0.5039030000 + 0.1027000000 0.3834210000 + s-type shell with K = 1 + Exponents Contraction + 0.3258000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1027000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 1.4070000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.3880000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.0570000000 1.0000000000 + ------------------ + Atom n. 8 + number of shells 6 + ------------------ + s-type shell with K = 5 + Exponents Contraction + 33.8700000000 0.0060680000 + 5.0950000000 0.0453080000 + 1.1590000000 0.2028220000 + 0.3258000000 0.5039030000 + 0.1027000000 0.3834210000 + s-type shell with K = 1 + Exponents Contraction + 0.3258000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1027000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 1.4070000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.3880000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.0570000000 1.0000000000 + ------------------ + Number of shells 64 + ------------------ + + ------------------ + Number of basis functions 200 + ------------------ + + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 300.928 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -121.2550100876 | -29.1886527977 | 1.000000 | + | 2 | -125.8811312065 | -18.9579785302 | 0.540701 | + | 3 | -153.5182902175 | -22.3599978885 | 0.060036 | + | 4 | -153.6803438076 | -22.2452072056 | 0.026338 | + | 5 | -153.6989029910 | -22.2059957738 | 0.012973 | + | 6 | -153.7029081441 | -22.1743216538 | 0.006621 | + | 7 | -153.7043754082 | -22.1562239088 | 0.004510 | + | 8 | -153.7052546103 | -22.1309824595 | 0.002123 | + | 9 | -153.7054417195 | -22.1295613291 | 0.000589 | + | 10 | -153.7054766043 | -22.1290448875 | 0.000235 | + | 11 | -153.7054791381 | -22.1296888472 | 0.000109 | + | 12 | -153.7054799855 | -22.1295129927 | 0.000070 | + | 13 | -153.7054803096 | -22.1296740433 | 0.000038 | + | 14 | -153.7054803879 | -22.1295693682 | 0.000047 | + | 15 | -153.7054799110 | -22.1302416566 | 0.000130 | + | 16 | -153.7054804170 | -22.1297774542 | 0.000039 | + | 17 | -153.7054804203 | -22.1297254664 | 0.000030 | + | 18 | -153.7054804260 | -22.1297457151 | 0.000032 | + | 19 | -153.7054804025 | -22.1297921830 | 0.000044 | + | 20 | -153.7054804183 | -22.1297618987 | 0.000037 | + | 21 | -153.7054804178 | -22.1297632457 | 0.000036 | + | 22 | -153.7054804512 | -22.1296989895 | 0.000016 | + | 23 | -153.7054804584 | -22.1296452980 | 0.000021 | + | 24 | -153.7054804596 | -22.1296491238 | 0.000020 | + | 25 | -153.7054804593 | -22.1296475338 | 0.000020 | + | 26 | -153.7054804606 | -22.1296512104 | 0.000019 | + | 27 | -153.7054804621 | -22.1296552016 | 0.000018 | + | 28 | -153.7054804710 | -22.1297455327 | 0.000016 | + | 29 | -153.7054804763 | -22.1296854654 | 0.000007 | + | 30 | -153.7054804774 | -22.1297013734 | 0.000003 | + | 31 | -153.7054804777 | -22.1296996017 | 0.000004 | + | 32 | -153.7054804779 | -22.1297010109 | 0.000003 | + | 33 | -153.7054804778 | -22.1296980101 | 0.000004 | + | 34 | -153.7054804782 | -22.1297069183 | 0.000001 | + | 35 | -153.7054804782 | -22.1297090916 | 0.000002 | + | 36 | -153.7054804782 | -22.1297094528 | 0.000002 | + | 37 | -153.7054804782 | -22.1297101186 | 0.000002 | + | 38 | -153.7054804783 | -22.1297068539 | 0.000001 | + | 39 | -153.7054804783 | -22.1297051240 | 0.000001 | + | 40 | -153.7054804783 | -22.1297063336 | 0.000001 | + | 41 | -153.7054804783 | -22.1297052548 | 0.000001 | + | 42 | -153.7054804783 | -22.1297057991 | 0.000001 | + | 43 | -153.7054804783 | -22.1297082779 | 0.000001 | + | 44 | -153.7054804783 | -22.1297089997 | 0.000001 | + | 45 | -153.7054804784 | -22.1297080549 | 0.000000 | + | 46 | -153.7054804784 | -22.1297070686 | 0.000001 | + | 47 | -153.7054804784 | -22.1297079355 | 0.000000 | + | 48 | -153.7054804784 | -22.1297075525 | 0.000001 | + | 49 | -153.7054804784 | -22.1297085245 | 0.000000 | + | 50 | -153.7054804784 | -22.1297085210 | 0.000000 | + | 51 | -153.7054804784 | -22.1297087681 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -403.2156173960 au + One-electron a energy: -211.4083272254 au + One-electron b energy: -191.8072901706 au + Kinetic energy: 153.5114468504 au + Kinetic a energy: 78.0259157278 au + Kinetic b energy: 75.4855311226 au + Potential energy: -556.7270642464 au + Potential a energy: -289.4342429533 au + Potential b energy: -267.2928212931 au + ------------------------------------------------- + Two-electron energy: 150.0169556390 au + Two-electron aa energy: 36.7925770028 au + Two-electron ab energy: 85.7148672555 au + Two-electron bb energy: 27.5095113807 au + Hartree energy: 172.1466644070 au + Hartree aa energy: 48.2879160332 au + Hartree ab energy: 85.7148672555 au + Hartree bb energy: 38.1438811184 au + Exchange energy: -22.1297087681 au + Exchange a energy: -11.4953390304 au + Exchange b energy: -10.6343697377 au + ------------------------------------------------- + Electronic energy: -253.1986617570 au + Nuclear repulsion: 99.4931812786 au + UHF energy: -153.7054804784 au + ------------------------------------------------- + UHF HOMO a energy: -7.864099 eV + UHF LUMO a energy: 4.380461 eV + UHF HOMOa-LUMOa gap: 12.244560 eV + ------------------------------------------------- + UHF HOMO b energy: -10.411570 eV + UHF LUMO b energy: 2.684550 eV + UHF HOMOb-LUMOb gap : 13.096120 eV + 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3.93304413 + 136 3.94192459 + 137 4.08350031 + 138 4.08350035 + 139 4.09014703 + 140 4.13773745 + 141 4.16870898 + 142 4.17891008 + 143 4.17891013 + 144 4.24645153 + 145 4.24645154 + 146 4.28562562 + 147 4.29488636 + 148 4.31674288 + 149 4.33671453 + 150 4.33671454 + 151 4.50543717 + 152 4.58129988 + 153 4.65246951 + 154 4.65922033 + 155 4.65922033 + 156 4.70596328 + 157 4.70596329 + 158 4.76858674 + 159 4.77764348 + 160 4.99972791 + 161 5.02231465 + 162 5.02231466 + 163 5.03377790 + 164 5.12844130 + 165 5.15818171 + 166 5.17353316 + 167 5.17353316 + 168 5.27578921 + 169 5.29915883 + 170 5.37494227 + 171 5.44793396 + 172 5.44793400 + 173 5.48394721 + 174 5.48593741 + 175 5.48593743 + 176 5.56405608 + 177 5.60721187 + 178 6.07012315 + 179 6.07012315 + 180 6.09113403 + 181 6.12112257 + 182 6.59990507 + 183 6.68947585 + 184 6.71073802 + 185 6.71073803 + 186 7.29632895 + 187 7.29632899 + 188 8.01646996 + 189 8.21112441 + 190 8.40013053 + 191 8.40013053 + 192 8.70001031 + 193 8.70001040 + 194 8.92989630 + 195 9.90570614 + 196 9.99559484 + 197 11.98386320 + 198 17.61667383 + 199 17.61667389 + 200 30.83622174 + + Total CPU time for UHF = 269.819 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 7214.819 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 | 0.451217 | 12.278249 | + | 2 | 0.451217 | 12.278252 | + | 3 | 0.463300 | 12.607030 | + | 4 | 0.463663 | 12.616905 | + | 5 | 0.465262 | 12.660431 | + | 6 | 0.465471 | 12.666123 | + | 7 | 0.470461 | 12.801893 | + | 8 | 0.470461 | 12.801896 | + | 9 | 0.471240 | 12.823095 | + | 10 | 0.471240 | 12.823099 | + | 11 | 0.546015 | 14.857834 | + | 12 | 0.546015 | 14.857836 | + | 13 | 0.547968 | 14.910973 | + | 14 | 0.562000 | 15.292792 | + | 15 | 0.562000 | 15.292792 | + | 16 | 0.567768 | 15.449761 | + | 17 | 0.587631 | 15.990250 | + | 18 | 0.588794 | 16.021903 | + | 19 | 0.589596 | 16.043737 | + | 20 | 0.589860 | 16.050911 | + ------------------------------------------------------------- + + *** 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| -306.032326 -305.741715| 11.753021 11.747316| 0.755632 0.705603| -297.151368 -297.452777| +| 2| -306.007303 -305.715565| 11.693328 11.671419| 0.797899 0.809351| -296.677214 -296.269288| +| 3| -306.007299 -305.715561| 11.693326 11.671418| 0.797898 0.809351| -296.677214 -296.269285| +| 4| -305.979729 -305.691873| 11.753364 11.710390| 0.778515 0.737977| -296.829557 -297.049875| +| 5| -32.372045 -31.089779| 4.694472 3.901193| 0.152140 0.590814| -31.657830 -28.784899| +| 6| -24.367210 -22.908624| 2.783025 1.946306| 0.518604 0.813506| -22.923922 -21.325293| +| 7| -24.367210 -22.908621| 2.783027 1.946305| 0.518601 0.813506| -22.923928 -21.325290| +| 8| -19.475289 -18.861511| 1.285671 0.998609| 0.883680 0.904079| -18.339167 -17.958689| +| 9| -19.204235 -18.732358| 1.110376 0.981066| 0.897270 0.905981| -18.207928 -17.843532| +| 10| -15.360491 -14.517381| 1.714923 0.630902| 0.848013 0.920275| -13.906215 -13.936778| +| 11| -14.974424 -13.741745| 0.670912 0.458512| 0.919829 0.926170| -14.357299 -13.317085| +| 12| -14.031760 -13.741745| 0.489965 0.458512| 0.925909 0.926170| -13.578097 -13.317085| +| 13| -14.031759 -10.411570| 0.489965 -1.021694| 0.925909 0.938420| -13.578096 -11.370347| +| 14| -7.864102 2.684550| -0.015121 -1.927724| 0.933195 0.942851| -7.878213 0.866994| +| 15| -7.864099 2.684554| -0.015122 -1.927724| 0.933195 0.942851| -7.878211 0.866998| +| 16| 4.380461 4.470589| -0.619147 -0.624528| 0.978900 0.979025| 3.774378 3.859161| +| 17| 4.609735 4.857328| -0.996634 -0.598381| 0.945951 0.979555| 3.666969 4.271181| +| 18| 4.729431 4.857328| -0.600367 -0.598381| 0.979048 0.979555| 4.141643 4.271181| +| 19| 4.729431 5.017465| -0.600367 -0.532694| 0.979048 0.981591| 4.141643 4.494578| +| 20| 4.897343 8.193787| -0.532761 -2.167839| 0.981012 0.923248| 4.374699 6.192333| +| 21| 8.052244 8.290012| -1.102692 -0.965412| 0.966523 0.970990| 6.986466 7.352606| +| 22| 8.084319 8.290012| -0.960743 -0.965412| 0.970612 0.970990| 7.151811 7.352607| +| 23| 8.084320 8.415032| -0.960743 -1.133893| 0.970612 0.965208| 7.151811 7.320590| +| 24| 9.965946 10.089731| -1.020308 -1.023322| 0.966474 0.966127| 8.979845 9.101072| +| 25| 10.384832 11.225818| -1.217489 -1.483146| 0.961253 0.956470| 9.214517 9.807233| +| 26| 11.586375 11.703052| -1.224139 -1.184434| 0.961026 0.962553| 10.409945 10.562972| +| 27| 12.503383 13.553056| -1.214906 -1.501894| 0.958068 0.946022| 11.339421 12.132230| +| 28| 12.503383 13.553056| -1.214906 -1.501894| 0.958068 0.946022| 11.339421 12.132231| +| 29| 12.802665 13.850271| -1.327960 -1.509658| 0.953439 0.956766| 11.536536 12.405881| +| 30| 12.802666 13.949755| -1.327960 -1.807907| 0.953439 0.935786| 11.536537 12.257940| +| 31| 13.265867 14.104383| -1.682721 -2.173118| 0.945081 0.933312| 11.675560 12.076186| +| 32| 13.907308 14.104385| -1.563069 -2.173118| 0.956511 0.933312| 12.412215 12.076188| +| 33| 15.260331 16.110043| -1.649503 -1.420304| 0.939130 0.935523| 13.711233 14.781315| +| 34| 15.830931 16.603463| -1.357832 -2.048697| 0.948387 0.905522| 14.543181 14.748323| +| 35| 16.176715 16.603463| -1.854022 -2.048698| 0.920657 0.905522| 14.469797 14.748323| +| 36| 16.176716 16.870647| -1.854022 -1.258120| 0.920657 0.936160| 14.469797 15.692845| +| 37| 16.473453 17.310888| -1.111867 -6.476835| 0.950167 0.075544| 15.416994 16.821599| +| 38| 17.560193 17.812740| -2.104541 -2.203847| 0.882759 0.892491| 15.702392 15.845826| +| 39| 17.560194 17.812741| -2.104541 -2.203847| 0.882759 0.892491| 15.702392 15.845828| +| 40| 19.559297 19.832354| -2.920115 -2.498568| 0.623069 0.351892| 17.739864 18.953128| +| 41| 19.731855 20.722536| -1.970414 -2.172625| 0.926787 0.835265| 17.905701 18.907818| +| 42| 20.666815 22.473217| -1.714844 -2.238906| 0.878488 0.819562| 19.160345 20.638296| +| 43| 23.045193 23.197709| -1.534562 -1.678590| 0.752176 0.675826| 21.890932 22.063275| +| 44| 23.045193 23.197709| -1.534562 -1.678590| 0.752176 0.675825| 21.890933 22.063277| +| 45| 24.252307 25.000729| -1.837931 -1.925498| 0.508293 0.663439| 23.318100 23.723279| +| 46| 24.252308 25.000729| -1.837932 -1.925498| 0.508294 0.663440| 23.318098 23.723277| +| 47| 25.464424 25.901063| -1.896136 -1.845072| 0.797630 0.816901| 23.952009 24.393823| +| 48| 28.453872 29.031099| -3.063533 -3.579891| 0.602684 0.618542| 26.607529 26.816787| +| 49| 29.161984 29.530185| -1.900362 -2.283169| 0.477156 0.526208| 28.255216 28.328762| +| 50| 29.537311 29.941236| -2.198294 -2.035584| 0.640219 0.696980| 28.129923 28.522474| +| 51| 29.874303 29.970805| -2.113539 -2.041725| 0.699257 0.480818| 28.396396 28.989107| +| 52| 31.658804 31.894135| -1.435031 -1.082045| 0.336930 0.182385| 31.175299 31.696786| +| 53| 31.658804 31.894135| -1.435033 -1.082041| 0.336931 0.182384| 31.175297 31.696789| +| 54| 31.878800 32.241363| -2.271023 -2.317078| 0.610265 0.465292| 30.492874 31.163246| +| 55| 32.587495 33.157745| -2.895184 -2.332163| 0.311529 0.436074| 31.685560 32.140748| +| 56| 32.587495 33.529815| -2.895187 -3.258767| 0.311529 0.336866| 31.685561 32.432047| +| 57| 32.714473 33.529816| -2.194681 -3.258768| 0.394699 0.336867| 31.848235 32.432045| +| 58| 34.670199 34.871029| -2.545285 -2.466286| 0.304319 0.238650| 33.895620 34.282449| +| 59| 34.670199 34.871030| -2.545287 -2.466286| 0.304320 0.238649| 33.895617 34.282453| +| 60| 36.756314 36.858613| -2.385047 -2.415439| 0.285082 0.264438| 36.076379 36.219880| +| 61| 36.810077 37.309484| -3.082189 -3.357130| 0.389597 0.388113| 35.609266 36.006539| +| 62| 36.810077 37.309485| -3.082189 -3.357131| 0.389597 0.388112| 35.609265 36.006543| +| 63| 37.562332 37.618592| -3.362816 -3.317776| 0.381755 0.379632| 36.278559 36.359057| +| 64| 39.690038 40.360110| -1.175079 -1.246211| 0.127730 0.159946| 39.539945 40.160784| +| 65| 40.775043 41.082930| -3.662337 -3.436625| 0.170755 0.185660| 40.149680 40.444886| +| 66| 40.975389 41.153496| -3.497739 -3.224253| 0.241094 0.228751| 40.132104 40.415945| +| 67| 41.291237 41.766518| -2.388968 -3.274694| 0.482975 0.198487| 40.137424 41.116535| +| 68| 41.291237 41.766519| -2.388969 -3.274696| 0.482976 0.198487| 40.137424 41.116535| +| 69| 41.603634 41.977058| -3.005406 -2.622284| 0.198548 0.356396| 41.006917 41.042485| +| 70| 41.603635 41.977059| -3.005405 -2.622284| 0.198547 0.356396| 41.006919 41.042486| +| 71| 43.843318 44.261171| -3.093569 -3.301733| 0.376636 0.330270| 42.678169 43.170708| +| 72| 44.797428 45.664252| -2.716767 -2.925769| 0.282647 0.209520| 44.029541 45.051244| +| 73| 48.971095 49.135910| -3.175672 -3.375139| 0.241882 0.150800| 48.202957 48.626939| +| 74| 49.058498 49.169017| -2.278521 -2.491451| 0.227150 0.271894| 48.540933 48.491607| +| 75| 49.728748 49.927275| -4.330568 -4.302693| 0.129027 0.126620| 49.169989 49.382466| +| 76| 50.602225 51.736496| -3.073325 -4.264598| 0.074975 0.152945| 50.371801 51.084249| +| 77| 51.532234 51.878295| -4.907182 -1.329130| 0.072933 0.073840| 51.174340 51.780152| +| 78| 51.532234 51.878295| -4.907190 -1.329138| 0.072932 0.073840| 51.174341 51.780151| +| 79| 56.583979 56.959118| -3.744889 -3.075183| 0.161055 0.133315| 55.980846 56.549151| +| 80| 56.583980 57.761604| -3.744891 -4.585129| 0.161055 0.149067| 55.980847 57.078110| +| 81| 56.796486 57.761606| -2.348577 -4.585133| 0.111367 0.149067| 56.534931 57.078113| +| 82| 61.052573 61.734941| -4.731138 -4.871251| 0.095714 0.090647| 60.599739 61.293379| +| 83| 65.169017 65.364194| -3.453215 -4.240817| 0.112983 0.079026| 64.778863 65.029058| +| 84| 65.169017 65.364194| -3.453213 -4.240818| 0.112983 0.079026| 64.778864 65.029058| +| 85| 71.499425 71.741805| -3.165431 -3.368374| 0.075178 0.080445| 71.261454 71.470836| +| 86| 71.971332 72.239197| -1.981275 -1.778034| 0.135073 0.120677| 71.703717 72.024630| +| 87| 72.454201 73.300602| -3.471478 -2.499196| 0.140254 0.116239| 71.967314 73.010099| +| 88| 72.482322 73.304382| -2.438162 -1.403006| 0.076281 0.099799| 72.296337 73.164364| +| 89| 73.032664 73.466227| -4.199471 -3.137514| 0.082081 0.088895| 72.687967 73.187316| +| 90| 73.032665 73.466228| -4.199474 -3.137512| 0.082081 0.088895| 72.687967 73.187317| +| 91| 73.340466 74.340340| -2.455831 -2.508319| 0.085750 0.089879| 73.129878 74.114896| +| 92| 74.877140 75.359955| -1.946032 -1.683320| 0.107461 0.099975| 74.668017 75.191666| +| 93| 76.161095 76.471008| -4.730973 -3.027438| 0.068295 0.061581| 75.837994 76.284575| +| 94| 77.439682 77.704377| -2.531221 -2.340433| 0.124254 0.101439| 77.125167 77.466966| +| 95| 77.439682 77.704378| -2.531219 -2.340437| 0.124254 0.101439| 77.125168 77.466966| +| 96| 79.665476 80.373496| -2.785963 -2.545697| 0.107273 0.102874| 79.366618 80.111611| +| 97| 79.665476 80.373496| -2.785960 -2.545690| 0.107273 0.102874| 79.366619 80.111610| +| 98| 82.667417 83.009350| -3.566337 -3.556410| 0.086845 0.084920| 82.357699 82.707338| +| 99| 82.667417 83.009351| -3.566338 -3.556408| 0.086845 0.084920| 82.357700 82.707339| +|100| 83.067899 83.560837| -0.679463 -1.974485| 0.087950 0.108618| 83.008140 83.346373| +|101| 84.517772 84.590215| -4.298101 -3.803315| 0.106782 0.161307| 84.058810 83.976715| +|102| 86.472070 86.590162| -1.684177 -5.193763| 0.054926 0.053855| 86.379565 86.310453| +|103| 87.214440 87.766854| -3.149513 -3.618344| 0.062843 0.096065| 87.016515 87.419258| +|104| 87.299756 87.766855| -3.178010 -3.618343| 0.102308 0.096065| 86.974622 87.419259| +|105| 87.299756 87.770727| -3.178011 -5.099825| 0.102308 0.052088| 86.974622 87.505089| +|106| 87.918879 88.550913| -2.361689 -3.460083| 0.135413 0.187033| 87.599076 87.903763| +|107| 89.833252 90.443894| -2.414739 -2.214464| 0.091266 0.117227| 89.612867 90.184298| +|108| 89.833253 90.443894| -2.414737 -2.214458| 0.091266 0.117227| 89.612868 90.184301| +|109| 90.356058 90.988454| -2.606515 -2.430837| 0.214539 0.181749| 89.796858 90.546653| +|110| 91.795838 92.279624| -2.026758 -3.120550| 0.150834 0.152902| 91.490134 91.802487| +|111| 92.164152 92.747655| -2.385028 -2.744418| 0.162815 0.201043| 91.775833 92.195910| +|112| 92.164152 92.747657| -2.385028 -2.744422| 0.162815 0.201043| 91.775833 92.195912| +|113| 93.080286 93.732081| -3.552548 -3.901670| 0.123872 0.127232| 92.640227 93.235665| +|114| 93.689835 94.258950| -3.188634 -2.956390| 0.097949 0.082587| 93.377510 94.014791| +|115| 93.689835 94.260484| -3.188635 -3.928124| 0.097950 0.079876| 93.377510 93.946722| +|116| 94.098221 94.260485| -2.340106 -3.928128| 0.077622 0.079876| 93.916579 93.946723| +|117| 94.156142 95.002877| -4.527015 -4.778506| 0.093061 0.084441| 93.734852 94.599374| +|118| 94.770845 95.238237| -2.871305 -2.526018| 0.167697 0.147293| 94.289335 94.866173| +|119| 94.770845 95.238239| -2.871303 -2.526014| 0.167697 0.147293| 94.289335 94.866175| +|120| 96.521763 96.640894| -2.117133 -2.417714| 0.147631 0.157238| 96.209207 96.260737| +|121| 98.237935 98.508218| -2.272563 -1.457094| 0.062579 0.095092| 98.095719 98.369661| +|122| 98.512049 99.136557| -1.229251 -2.700844| 0.094046 0.119284| 98.396444 98.814391| +|123| 100.203926 100.348455| -3.229246 -3.285582| 0.119661 0.116740| 99.817512 99.964897| +|124| 100.203926 100.348455| -3.229245 -3.285575| 0.119660 0.116740| 99.817514 99.964898| +|125| 103.530363 103.638381| -2.170387 -2.750639| 0.236641 0.252364| 103.016762 102.944219| +|126| 103.617988 103.850724| -2.697811 -2.654701| 0.141972 0.138082| 103.234975 103.484159| +|127| 103.617988 103.850724| -2.697811 -2.654702| 0.141972 0.138082| 103.234975 103.484159| +|128| 104.447311 104.577658| -2.926614 -4.006187| 0.094953 0.083799| 104.169419 104.241945| +|129| 104.497763 105.127392| -4.290174 -3.578647| 0.091551 0.078755| 104.104994 104.845557| +|130| 105.528075 105.734979| -3.531023 -3.344116| 0.111185 0.127772| 105.135478 105.307695| +|131| 105.528075 106.056558| -3.531021 -3.568854| 0.111185 0.082708| 105.135477 105.761386| +|132| 105.607988 106.056558| -3.439439 -3.568857| 0.112120 0.082708| 105.222359 105.761385| +|133| 106.471608 106.587166| -3.405426 -3.056962| 0.119134 0.101888| 106.065907 106.275697| +|134| 106.471608 106.587167| -3.405425 -3.056960| 0.119134 0.101888| 106.065907 106.275698| +|135| 106.661409 107.023582| -6.576094 -5.299924| 0.054592 0.094254| 106.302404 106.524041| +|136| 106.843732 107.265232| -4.837622 -5.215360| 0.089396 0.065711| 106.411267 106.922528| +|137| 110.931209 111.117703| -2.369231 -3.569615| 0.119238 0.091765| 110.648707 110.790138| +|138| 111.051648 111.117704| -2.826251 -3.569596| 0.078517 0.091766| 110.829739 110.790138| +|139| 111.051648 111.298570| -2.826251 -3.146491| 0.078517 0.109737| 110.829739 110.953283| +|140| 112.583281 112.593571| -4.079970 -4.561140| 0.090888 0.099045| 112.212460 112.141815| +|141| 113.322945 113.436349| -3.261629 -2.776560| 0.135732 0.153559| 112.880236 113.009982| +|142| 113.322945 113.713935| -3.261627 -2.922062| 0.135732 0.151889| 112.880238 113.270107| +|143| 113.412537 113.713937| -2.175013 -2.922059| 0.135699 0.151889| 113.117390 113.270109| +|144| 115.362814 115.551832| -4.127706 -3.864781| 0.067122 0.069023| 115.085752 115.285074| +|145| 115.362814 115.551832| -4.127693 -3.864774| 0.067122 0.069023| 115.085753 115.285074| +|146| 116.502308 116.617813| -3.388966 -3.305981| 0.190000 0.175030| 115.858405 116.039166| +|147| 116.619184 116.869811| -3.904605 -2.914137| 0.126363 0.175944| 116.125788 116.357086| +|148| 117.391676 117.464557| -4.484502 -4.653613| 0.080498 0.101375| 117.030683 116.992798| +|149| 117.804887 118.008013| -3.826733 -3.341360| 0.093694 0.106095| 117.446344 117.653511| +|150| 117.804887 118.008013| -3.826728 -3.341362| 0.093694 0.106095| 117.446345 117.653510| +|151| 122.440590 122.599190| -2.749247 -4.618944| 0.041502 0.030219| 122.326491 122.459609| +|152| 124.187939 124.663519| -3.033984 -3.898758| 0.086477 0.088194| 123.925570 124.319672| +|153| 126.510733 126.600144| -2.821840 -2.075763| 0.058639 0.067642| 126.345262 126.459734| +|154| 126.768897 126.783843| -3.074262 -2.964089| 0.112459 0.106348| 126.423170 126.468619| +|155| 126.768897 126.783843| -3.074262 -2.964090| 0.112459 0.106348| 126.423170 126.468619| +|156| 127.598262 128.055783| -4.235547 -4.529419| 0.081950 0.064919| 127.251158 127.761737| +|157| 127.598262 128.055784| -4.235551 -4.529427| 0.081950 0.064919| 127.251158 127.761738| +|158| 129.731010 129.759855| -4.692218 -4.446592| 0.054937 0.075595| 129.473233 129.423715| +|159| 129.929694 130.006301| -0.480747 -2.945650| 0.059431 0.070064| 129.901123 129.799918| +|160| 135.571685 136.049526| -1.797648 -2.955858| 0.039660 0.043774| 135.500390 135.920137| +|161| 136.438305 136.664143| 0.566614 -0.128874| 0.039271 0.051172| 136.460556 136.657548| +|162| 136.438305 136.664143| 0.566617 -0.128890| 0.039271 0.051172| 136.460557 136.657547| +|163| 136.680262 136.976074| -2.583221 -2.250761| 0.078137 0.077288| 136.478415 136.802116| +|164| 139.303115 139.551996| 0.888057 -2.415472| 0.065000 0.051974| 139.360839 139.426455| +|165| 140.246522 140.361274| -1.585831 -3.475692| 0.040211 0.053252| 140.182754 140.176187| +|166| 140.775327 140.779008| -3.458806 -2.736959| 0.138439 0.135507| 140.296492 140.408130| +|167| 140.775328 140.779008| -3.458806 -2.736958| 0.138439 0.135507| 140.296493 140.408130| +|168| 143.481439 143.561537| -3.098564 -3.391880| 0.060198 0.072884| 143.294912 143.314322| +|169| 143.917496 144.197457| -2.736679 -2.371941| 0.086163 0.105769| 143.681695 143.946579| +|170| 145.944720 146.259629| -2.340557 -2.784800| 0.070521 0.080157| 145.779661 146.036407| +|171| 147.978784 148.245834| -2.421200 -2.971789| 0.083121 0.069011| 147.777531 148.040748| +|172| 147.978785 148.245835| -2.421188 -2.971794| 0.083121 0.069011| 147.777534 148.040749| +|173| 148.926148 149.225804| -0.052546 -0.300621| 0.092090 0.090547| 148.921310 149.198584| +|174| 149.191439 149.279961| -1.051629 -1.894246| 0.036720 0.038194| 149.152823 149.207612| +|175| 149.191440 149.279961| -1.051626 -1.894237| 0.036720 0.038194| 149.152824 149.207612| +|176| 151.258744 151.405678| -7.100018 -9.108461| 0.030377 0.021141| 151.043067 151.213120| +|177| 152.527862 152.580007| -2.400116 -1.889565| 0.074539 0.073294| 152.348960 152.441514| +|178| 165.078741 165.176464| -2.508798 -2.555537| 0.059573 0.057414| 164.929285 165.029741| +|179| 165.078741 165.176464| -2.508799 -2.555537| 0.059573 0.057414| 164.929285 165.029741| +|180| 165.489923 165.748199| -2.169794 -1.100268| 0.058469 0.074655| 165.363058 165.666059| +|181| 166.493586 166.564229| -1.912461 -1.522008| 0.049690 0.045097| 166.398555 166.495591| +|182| 179.500186 179.592565| -1.410960 -1.725769| 0.069084 0.077173| 179.402711 179.459383| +|183| 181.963541 182.029910| -1.865419 -2.600773| 0.060687 0.069770| 181.850334 181.848455| +|184| 182.430111 182.608483| -0.992802 -1.221024| 0.090888 0.092024| 182.339877 182.496120| +|185| 182.430111 182.608483| -0.992802 -1.221025| 0.090888 0.092024| 182.339877 182.496120| +|186| 198.457785 198.543224| -2.344232 -2.665997| 0.071386 0.074895| 198.290440 198.343553| +|187| 198.457786 198.543225| -2.344237 -2.666002| 0.071386 0.074896| 198.290441 198.343553| +|188| 217.881455 218.139259| -1.936903 -2.256577| 0.089643 0.084559| 217.707825 217.948444| +|189| 223.331101 223.436076| -0.577128 -0.662602| 0.040418 0.043267| 223.307775 223.407407| +|190| 228.467067 228.579194| -0.295745 -0.787157| 0.100969 0.134983| 228.437206 228.472942| +|191| 228.467067 228.579195| -0.295743 -0.787157| 0.100969 0.134983| 228.437206 228.472942| +|192| 236.491646 236.739339| -2.403228 -2.390926| 0.058841 0.070071| 236.350237 236.571804| +|193| 236.491648 236.739342| -2.403228 -2.390917| 0.058841 0.070071| 236.350240 236.571807| +|194| 242.729813 242.994855| -2.718289 -3.002661| 0.102693 0.103862| 242.450663 242.682993| +|195| 269.442635 269.547993| -0.070266 -0.564285| 0.094798 0.087258| 269.435974 269.498755| +|196| 271.908599 271.993990| -2.031589 -1.847680| 0.121184 0.116176| 271.662402 271.779335| +|197| 325.956737 326.097528| -0.301762 -0.249669| 0.395340 0.395100| 325.837438 325.998884| +|198| 479.236127 479.374112| -1.622935 -1.767208| 0.228440 0.251738| 478.865385 478.929239| +|199| 479.236129 479.374114| -1.622936 -1.767205| 0.228440 0.251740| 478.865386 478.929237| +|200| 838.999311 839.096333| 1.762553 1.962762| 0.335863 0.309057| 839.591288 839.702938| + -------------------------------------------------------------------------------------------------------------------------------- + UG0W0 HOMO energy: -7.878211 eV + UG0W0 LUMO energy: 0.866994 eV + UG0W0 HOMO-LUMO gap : 8.745205 eV + -------------------------------------------------------------------------------------------------------------------------------- + RPA@UG0W0 total energy : -154.576337 au + RPA@UG0W0 correlation energy: -0.870857 au + GM@UG0W0 total energy : -155.247024 au + GM@UG0W0 correlation energy: -1.541544 au + -------------------------------------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + BSE@UGW calculation: spin-flip manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.014834 | 0.403663 | + | 2 | 0.018210 | 0.495510 | + | 3 | 0.061920 | 1.684942 | + | 4 | 0.072604 | 1.975644 | + | 5 | 0.226373 | 6.159935 | + | 6 | 0.226373 | 6.159937 | + | 7 | 0.246035 | 6.694956 | + | 8 | 0.246796 | 6.715669 | + | 9 | 0.246796 | 6.715670 | + | 10 | 0.251975 | 6.856580 | + | 11 | 0.255937 | 6.964399 | + | 12 | 0.257726 | 7.013094 | + | 13 | 0.268304 | 7.300933 | + | 14 | 0.268340 | 7.301912 | + | 15 | 0.269590 | 7.335917 | + | 16 | 0.276960 | 7.536453 | + | 17 | 0.277275 | 7.545034 | + | 18 | 0.277275 | 7.545038 | + | 19 | 0.277380 | 7.547894 | + | 20 | 0.287927 | 7.834886 | + ------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 0.403663 eV f = 0.0000 = 2.0262 + ------------------------------------------------------------- + 14A -> 15B = -0.701759 + 15A -> 14B = 0.701802 + + ------------------------------------------------------------- + Excitation n. 2: 0.495510 eV f = 0.0000 = 0.0498 + ------------------------------------------------------------- + 14A -> 15B = 0.697449 + 15A -> 14B = 0.697405 + + ------------------------------------------------------------- + Excitation n. 3: 1.684942 eV f = 0.0000 = 0.0370 + ------------------------------------------------------------- + 14A -> 14B = 0.704449 + 15A -> 15B = -0.704442 + + ------------------------------------------------------------- + Excitation n. 4: 1.975644 eV f = 0.0000 = 0.0340 + ------------------------------------------------------------- + 14A -> 14B = -0.705205 + 15A -> 15B = -0.705212 + + ------------------------------------------------------------- + Excitation n. 5: 6.159935 eV f = 0.0000 = 1.0193 + ------------------------------------------------------------- + 10A -> 14B = 0.735872 + 15A -> 20B = -0.656268 + 15A -> 37B = 0.116205 + + ------------------------------------------------------------- + Excitation n. 6: 6.159937 eV f = 0.0000 = 1.0193 + ------------------------------------------------------------- + 10A -> 15B = -0.735872 + 14A -> 20B = 0.656269 + 14A -> 37B = -0.116205 + + ------------------------------------------------------------- + Excitation n. 7: 6.694956 eV f = 0.0000 = 1.0362 + ------------------------------------------------------------- + 12A -> 14B = 0.699313 + 13A -> 15B = 0.699300 + + ------------------------------------------------------------- + Excitation n. 8: 6.715669 eV f = 0.0000 = 1.0241 + ------------------------------------------------------------- + 15A -> 16B = 0.945214 + 15A -> 19B = -0.275844 + + ------------------------------------------------------------- + Excitation n. 9: 6.715670 eV f = 0.0000 = 1.0241 + ------------------------------------------------------------- + 14A -> 16B = -0.945214 + 14A -> 19B = -0.275844 + + ------------------------------------------------------------- + Excitation n. 10: 6.856580 eV f = 0.0000 = 1.0398 + ------------------------------------------------------------- + 12A -> 14B = -0.697645 + 13A -> 15B = 0.697658 + + ------------------------------------------------------------- + Excitation n. 11: 6.964399 eV f = 0.0000 = 1.0273 + ------------------------------------------------------------- + 14A -> 18B = 0.686724 + 14A -> 22B = 0.128173 + 15A -> 17B = -0.686743 + 15A -> 21B = -0.128176 + + ------------------------------------------------------------- + Excitation n. 12: 7.013094 eV f = 0.0000 = 1.0254 + ------------------------------------------------------------- + 14A -> 18B = 0.687925 + 14A -> 22B = 0.106998 + 15A -> 17B = 0.687905 + 15A -> 21B = 0.106994 + + ------------------------------------------------------------- + Excitation n. 13: 7.300933 eV f = 0.0000 = 1.0205 + ------------------------------------------------------------- + 12A -> 15B = -0.237386 + 13A -> 14B = -0.238141 + 14A -> 17B = -0.621843 + 14A -> 21B = -0.223932 + 15A -> 18B = 0.623031 + 15A -> 22B = 0.224357 + + ------------------------------------------------------------- + Excitation n. 14: 7.301912 eV f = 0.0000 = 1.0267 + ------------------------------------------------------------- + 12A -> 15B = 0.358282 + 13A -> 14B = -0.357823 + 14A -> 17B = 0.565916 + 14A -> 21B = 0.202362 + 15A -> 18B = 0.564594 + 15A -> 22B = 0.201885 + + ------------------------------------------------------------- + Excitation n. 15: 7.335917 eV f = 0.0000 = 1.0282 + ------------------------------------------------------------- + 12A -> 15B = 0.657844 + 13A -> 14B = 0.657834 + 14A -> 17B = -0.222633 + 15A -> 18B = 0.222675 + + ------------------------------------------------------------- + Excitation n. 16: 7.536453 eV f = 0.0000 = 2.0093 + ------------------------------------------------------------- + 13A -> 17B = -0.991949 + 13A -> 33B = 0.111280 + + ------------------------------------------------------------- + Excitation n. 17: 7.545034 eV f = 0.0000 = 1.0351 + ------------------------------------------------------------- + 11A -> 14B = 0.978815 + 11A -> 31B = 0.104023 + 14A -> 23B = 0.100644 + + ------------------------------------------------------------- + Excitation n. 18: 7.545038 eV f = 0.0000 = 1.0351 + ------------------------------------------------------------- + 11A -> 15B = -0.978815 + 11A -> 32B = 0.104023 + 15A -> 23B = 0.100645 + + ------------------------------------------------------------- + Excitation n. 19: 7.547894 eV f = 0.0000 = 1.0330 + ------------------------------------------------------------- + 12A -> 15B = 0.597725 + 13A -> 14B = -0.597710 + 14A -> 17B = -0.357697 + 15A -> 18B = -0.357695 + + ------------------------------------------------------------- + Excitation n. 20: 7.834886 eV f = 0.0000 = 1.0200 + ------------------------------------------------------------- + 15A -> 16B = -0.292087 + 15A -> 19B = -0.933889 + 15A -> 30B = 0.147120 + +Thomas-Reiche-Kuhn sum rule = 0.000000 + + + *** dynamical TDA activated *** + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 8.745205 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 0.403663 0.001236 -0.402427 1.032839 + 2 0.495510 -0.011722 -0.507232 1.036325 + 3 1.684942 1.495059 -0.189883 1.017928 + 4 1.975644 1.829309 -0.146335 1.016036 + 5 6.159935 5.601724 -0.558210 1.047453 + 6 6.159937 5.601726 -0.558211 1.047453 + 7 6.694956 6.306469 -0.388487 1.031602 + 8 6.715669 6.624691 -0.090978 1.008565 + 9 6.715670 6.624693 -0.090978 1.008565 + 10 6.856580 6.475670 -0.380911 1.031108 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + 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 = -153.7054804784 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = ********* seconds + + Total CPU time for QuAcK = ********* seconds +