****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 7 Number of spin-down electron 7 Total number of electron 14 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 6.0000000000 Atom coordinates: 0.0000000000 0.0000000000 -1.2494205500 Atom n. 2 Z = 8.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.8926669200 ------------------ Nuclear repulsion energy = 22.4080485378 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 14 ------------------ s-type shell with K = 8 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 0.3643000000 -0.0089830000 s-type shell with K = 8 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 0.3643000000 0.5986840000 s-type shell with K = 1 Exponents Contraction 0.9059000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1285000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0440200000 1.0000000000 p-type shell with K = 3 Exponents Contraction 18.7100000000 0.0140310000 4.1330000000 0.0868660000 1.2000000000 0.2902160000 p-type shell with K = 1 Exponents Contraction 0.3827000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1209000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.0356900000 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 d-type shell with K = 1 Exponents Contraction 0.1000000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 0.7610000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 0.2680000000 1.0000000000 ------------------ Atom n. 2 number of shells 14 ------------------ s-type shell with K = 8 Exponents Contraction 15330.0000000000 0.0005080000 2299.0000000000 0.0039290000 522.4000000000 0.0202430000 147.3000000000 0.0791810000 47.5500000000 0.2306870000 16.7600000000 0.4331180000 6.2070000000 0.3502600000 0.6882000000 -0.0081540000 s-type shell with K = 8 Exponents Contraction 15330.0000000000 -0.0001150000 2299.0000000000 -0.0008950000 522.4000000000 -0.0046360000 147.3000000000 -0.0187240000 47.5500000000 -0.0584630000 16.7600000000 -0.1364630000 6.2070000000 -0.1757400000 0.6882000000 0.6034180000 s-type shell with K = 1 Exponents Contraction 1.7520000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2384000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0737600000 1.0000000000 p-type shell with K = 3 Exponents Contraction 34.4600000000 0.0159280000 7.7490000000 0.0997400000 2.2800000000 0.3104920000 p-type shell with K = 1 Exponents Contraction 0.7156000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2140000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.0597400000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.3140000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6450000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.2140000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.4280000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 0.5000000000 1.0000000000 ------------------ Number of shells 28 ------------------ ------------------ Number of basis functions 110 ------------------ Nuclear Coordinates (Angstrom) ------------------------------ ----------------------------------------------------------------------- Center Atomic Element Coordinates (Angstroms) Number X Y Z ----------------------------------------------------------------------- 1 6 C 0.000000 0.000000 -0.661165 2 8 O 0.000000 0.000000 0.472379 ----------------------------------------------------------------------- Nuclear repulsion : 22.4080469146 Atomic Basis set ---------------- ----------------------------------------------------------------------- # Angular Coordinates (Bohr) Exponents Coefficients Momentum X Y Z ----------------------------------------------------------------------- 1-5 S 0.0000 0.0000 -1.2494 8.23600000e+03 5.31000000e-04 1.23500000e+03 4.10800000e-03 2.80800000e+02 2.10870000e-02 7.92700000e+01 8.18530000e-02 2.55900000e+01 2.34817000e-01 8.99700000e+00 4.34401000e-01 3.31900000e+00 3.46129000e-01 3.64300000e-01 -8.98300000e-03 8.23600000e+03 -1.13000000e-04 1.23500000e+03 -8.78000000e-04 2.80800000e+02 -4.54000000e-03 7.92700000e+01 -1.81330000e-02 2.55900000e+01 -5.57600000e-02 8.99700000e+00 -1.26895000e-01 3.31900000e+00 -1.70352000e-01 3.64300000e-01 5.98684000e-01 9.05900000e-01 1.00000000e+00 1.28500000e-01 1.00000000e+00 4.40200000e-02 1.00000000e+00 ----------------------------------------------------------------------- 6-17 P 0.0000 0.0000 -1.2494 1.87100000e+01 1.40310000e-02 4.13300000e+00 8.68660000e-02 1.20000000e+00 2.90216000e-01 3.82700000e-01 1.00000000e+00 1.20900000e-01 1.00000000e+00 3.56900000e-02 1.00000000e+00 ----------------------------------------------------------------------- 18-35 D 0.0000 0.0000 -1.2494 1.09700000e+00 1.00000000e+00 3.18000000e-01 1.00000000e+00 1.00000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 36-55 F 0.0000 0.0000 -1.2494 7.61000000e-01 1.00000000e+00 2.68000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 56-60 S 0.0000 0.0000 0.8927 1.53300000e+04 5.08000000e-04 2.29900000e+03 3.92900000e-03 5.22400000e+02 2.02430000e-02 1.47300000e+02 7.91810000e-02 4.75500000e+01 2.30687000e-01 1.67600000e+01 4.33118000e-01 6.20700000e+00 3.50260000e-01 6.88200000e-01 -8.15400000e-03 1.53300000e+04 -1.15000000e-04 2.29900000e+03 -8.95000000e-04 5.22400000e+02 -4.63600000e-03 1.47300000e+02 -1.87240000e-02 4.75500000e+01 -5.84630000e-02 1.67600000e+01 -1.36463000e-01 6.20700000e+00 -1.75740000e-01 6.88200000e-01 6.03418000e-01 1.75200000e+00 1.00000000e+00 2.38400000e-01 1.00000000e+00 7.37600000e-02 1.00000000e+00 ----------------------------------------------------------------------- 61-72 P 0.0000 0.0000 0.8927 3.44600000e+01 1.59280000e-02 7.74900000e+00 9.97400000e-02 2.28000000e+00 3.10492000e-01 7.15600000e-01 1.00000000e+00 2.14000000e-01 1.00000000e+00 5.97400000e-02 1.00000000e+00 ----------------------------------------------------------------------- 73-90 D 0.0000 0.0000 0.8927 2.31400000e+00 1.00000000e+00 6.45000000e-01 1.00000000e+00 2.14000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 91-110F 0.0000 0.0000 0.8927 1.42800000e+00 1.00000000e+00 5.00000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 406 significant shell pairs computed in 0.184545 seconds 1 2 3 4 5 8 11 14 17 23 29 35 45 55 56 57 58 59 60 63 66 69 72 78 84 90 100 Computed ERIs in 19.540755 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 8.446 seconds ************************************************ | Restricted Hartree-Fock calculation | ************************************************ ---------------------------------------------------- | RHF calculation | ---------------------------------------------------- | # | HF energy | Conv | HL Gap | ---------------------------------------------------- | 1 | -80.1399572897 | 1.898186 | 0.037656 | | 2 | -126.4273536492 | 1.830646 | 0.342277 | | 3 | -112.7018307338 | 0.540321 | 0.431998 | | 4 | -113.2802087321 | 0.346677 | 0.592284 | | 5 | -113.7191147273 | 0.335222 | 0.605141 | | 6 | -113.1518021983 | 0.070167 | 0.619057 | | 7 | -112.7230446650 | 0.017414 | 0.621181 | | 8 | -112.7890424551 | 0.002119 | 0.621749 | | 9 | -112.7805058255 | 0.000503 | 0.621726 | | 10 | -112.7818171919 | 0.000083 | 0.621713 | | 11 | -112.7816972011 | 0.000020 | 0.621720 | | 12 | -112.7816877069 | 0.000003 | 0.621715 | | 13 | -112.7817018724 | 0.000001 | 0.621716 | | 14 | -112.7817009054 | 0.000000 | 0.621715 | | 15 | -112.7817012348 | 0.000000 | 0.621715 | ---------------------------------------------------- ----------------------------------------- Summary ----------------------------------------- One-electron energy = -198.0106467747 Kinetic energy = 112.5960727564 Potential energy = -310.6067195311 ----------------------------------------- Two-electron energy = 62.8208970021 Coulomb energy = 76.1442101978 Exchange energy = -13.3233131957 ----------------------------------------- Electronic energy = -135.1897497726 Nuclear repulsion = 22.4080485378 Hartree-Fock energy = -112.7817012348 ----------------------------------------- HF HOMO energy (eV) = -15.113876 HF LUMO energy (eV) = 1.803863 HF HOMO-LUMO gap (eV) = 16.917739 ----------------------------------------- --------------------------------------- MO coefficients --------------------------------------- 1 2 3 4 5 1 -0.00050769 0.99899118 -0.01631367 0.00618769 0.00000000 2 -0.00191403 -0.00228644 0.42506625 -0.55850176 0.00000000 3 -0.00039288 0.04781624 0.07618326 -0.09401358 0.00000000 4 -0.00304224 -0.00551354 0.02786203 -0.07559707 0.00000000 5 -0.00192227 -0.00201238 -0.00147939 -0.01200815 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.45330663 7 0.00000000 0.00000000 0.00000000 0.00000000 0.00339220 8 -0.00105774 0.01383591 0.34004313 -0.19412246 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 -0.17108700 10 0.00000000 0.00000000 0.00000000 0.00000000 0.00128028 11 0.00036556 -0.00647289 0.15066909 -0.08726649 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.07028933 13 0.00000000 0.00000000 0.00000000 0.00000000 0.00052599 14 -0.00143149 -0.00451303 -0.05169300 0.05655704 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00282492 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002114 17 -0.00054498 -0.00021450 -0.00351442 -0.00067874 0.00000000 18 0.00013790 0.00144782 -0.00807401 0.00303222 0.00000000 19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20 0.00000000 0.00000000 0.00000000 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0.00000000 -3.01808639 -0.12924548 5.10792845 -3.93829642 85 0.00000000 0.98928491 3.85588817 3.66177337 1.57693230 86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 87 0.04880560 0.00000000 0.00000000 0.00000000 0.00000000 88 0.00000000 0.98928491 3.85588817 3.66177337 1.57693230 89 -0.65858921 0.00000000 0.00000000 0.00000000 0.00000000 90 0.00000000 -3.13654003 3.96476412 2.93938721 -4.66108269 91 0.61888035 0.00000000 0.00000000 0.00000000 0.00000000 92 -3.73479383 0.00000000 0.00000000 0.00000000 0.00000000 93 0.00000000 -1.06676452 3.80477888 1.02621187 -0.43479646 94 0.27677171 0.00000000 0.00000000 0.00000000 0.00000000 95 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 96 0.27060145 0.00000000 0.00000000 0.00000000 0.00000000 97 -8.35125289 0.00000000 0.00000000 0.00000000 0.00000000 98 0.00000000 -1.06676452 3.80477888 1.02621187 -0.43479646 99 -3.65153154 0.00000000 0.00000000 0.00000000 0.00000000 100 0.00000000 -3.38563515 8.18867369 2.17794130 -0.04417801 101 0.37494882 0.00000000 0.00000000 0.00000000 0.00000000 102 -2.26272580 0.00000000 0.00000000 0.00000000 0.00000000 103 0.00000000 -1.41725098 3.23288330 0.74195763 1.62542165 104 0.16768221 0.00000000 0.00000000 0.00000000 0.00000000 105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 106 0.14766949 0.00000000 0.00000000 0.00000000 0.00000000 107 -5.05960870 0.00000000 0.00000000 0.00000000 0.00000000 108 0.00000000 -1.41725098 3.23288330 0.74195763 1.62542165 109 -1.99267156 0.00000000 0.00000000 0.00000000 0.00000000 110 0.00000000 -0.64135301 7.18800240 1.98692338 4.20024237 --------------------------------------- MO energies --------------------------------------- 1 1 -20.66613651 2 -11.36367163 3 -1.51894988 4 -0.80423113 5 -0.63800627 6 -0.63800627 7 -0.55542472 8 0.06629074 9 0.06864544 10 0.06864544 11 0.07485824 12 0.14762750 13 0.14762750 14 0.15840722 15 0.19616653 16 0.19616653 17 0.26278903 18 0.29508015 19 0.29615398 20 0.29615398 21 0.36713947 22 0.39080815 23 0.39080815 24 0.44936267 25 0.44936267 26 0.49955734 27 0.69776148 28 0.72514139 29 0.72514139 30 0.73183239 31 0.73183239 32 0.73983874 33 0.86205487 34 0.94542417 35 0.94542417 36 1.03931372 37 1.04755747 38 1.04755747 39 1.07235798 40 1.07235798 41 1.13826485 42 1.13826485 43 1.20692856 44 1.22846544 45 1.22846544 46 1.27239476 47 1.27563051 48 1.27563051 49 1.58683285 50 1.58683285 51 1.59424830 52 1.68596048 53 2.07794982 54 2.07794982 55 2.11731856 56 2.14291485 57 2.14291485 58 2.17892456 59 2.17892456 60 2.34611825 61 2.48796256 62 2.48796256 63 2.58086985 64 2.58086985 65 2.62685798 66 2.89296646 67 2.96552513 68 2.96552513 69 3.08667603 70 3.08667603 71 3.39438622 72 3.39438622 73 3.41958706 74 3.41958706 75 3.64611163 76 3.64611163 77 3.66062272 78 3.74015133 79 3.74015133 80 3.85221485 81 4.11634868 82 4.48135911 83 4.60918351 84 4.60918351 85 5.56512609 86 5.67102790 87 5.67102790 88 6.23973957 89 6.46713609 90 6.46713609 91 6.74637750 92 6.74637750 93 7.02675375 94 7.02675375 95 7.06222050 96 7.06222050 97 7.40950238 98 7.40950238 99 7.70030047 100 7.70030047 101 7.70899623 102 7.77222526 103 8.61830918 104 9.95483370 105 13.94355048 106 13.94355048 107 14.51671462 108 16.02128704 109 17.72343070 110 27.34969943 Total CPU time for RHF = 3.708 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 63.165 seconds ************************************************ | One-shot G0W0 calculation | ************************************************ *** Quasiparticle energies obtained by linearization *** ------------------------------------------------------------------------------- One-shot G0W0 calculation ------------------------------------------------------------------------------- | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | ------------------------------------------------------------------------------- | 1 | -562.354218 | 17.564112 | 0.760850 | -548.990567 | | 2 | -309.221255 | 9.414301 | 0.425773 | -305.212904 | | 3 | -41.332731 | 4.628187 | 0.228646 | -40.274513 | | 4 | -21.884244 | 1.709012 | 0.910482 | -20.328219 | | 5 | -17.361035 | 0.289724 | 0.929492 | -17.091739 | | 6 | -17.361035 | 0.289724 | 0.929492 | -17.091739 | | 7 | -15.113876 | 0.338238 | 0.932850 | -14.798351 | | 8 | 1.803863 | -0.146473 | 0.995083 | 1.658110 | | 9 | 1.867938 | -0.203679 | 0.991742 | 1.665941 | | 10 | 1.867938 | -0.203679 | 0.991742 | 1.665941 | | 11 | 2.036996 | -0.093129 | 0.997080 | 1.944139 | | 12 | 4.017149 | -0.950462 | 0.967309 | 3.097759 | | 13 | 4.017149 | -0.950462 | 0.967309 | 3.097759 | | 14 | 4.310480 | -0.126256 | 0.996339 | 4.184686 | | 15 | 5.337963 | -0.293271 | 0.989510 | 5.047768 | | 16 | 5.337963 | -0.293271 | 0.989510 | 5.047768 | | 17 | 7.150854 | -0.382789 | 0.989444 | 6.772106 | | 18 | 8.029540 | -0.390411 | 0.987339 | 7.644072 | | 19 | 8.058760 | -0.359901 | 0.989115 | 7.702777 | | 20 | 8.058760 | -0.359901 | 0.989115 | 7.702777 | | 21 | 9.990374 | -0.295176 | 0.990434 | 9.698022 | | 22 | 10.634431 | -0.633466 | 0.979480 | 10.013964 | | 23 | 10.634431 | -0.633466 | 0.979480 | 10.013964 | | 24 | 12.227781 | -0.756103 | 0.977980 | 11.488328 | | 25 | 12.227781 | -0.756103 | 0.977980 | 11.488328 | | 26 | 13.593648 | -0.530649 | 0.985427 | 13.070732 | | 27 | 18.987057 | -1.233317 | 0.906207 | 17.869416 | | 28 | 19.732102 | -0.789304 | 0.968096 | 18.967980 | | 29 | 19.732102 | -0.789304 | 0.968096 | 18.967980 | | 30 | 19.914174 | -0.933593 | 0.953921 | 19.023600 | | 31 | 19.914174 | -0.933593 | 0.953921 | 19.023600 | | 32 | 20.132038 | -0.866955 | 0.939989 | 19.317109 | | 33 | 23.457708 | -1.404869 | 0.775851 | 22.367739 | | 34 | 25.726302 | -1.580985 | 0.749737 | 24.540979 | | 35 | 25.726302 | -1.580985 | 0.749737 | 24.540979 | | 36 | 28.281167 | -1.096296 | 0.765752 | 27.441676 | | 37 | 28.505491 | -1.932048 | 0.386765 | 27.758243 | | 38 | 28.505491 | -1.932048 | 0.386765 | 27.758243 | | 39 | 29.180347 | -2.741934 | 0.111159 | 28.875556 | | 40 | 29.180347 | -2.741934 | 0.111159 | 28.875556 | | 41 | 30.973764 | -2.034276 | 0.719445 | 29.510215 | | 42 | 30.973764 | -2.034276 | 0.719445 | 29.510215 | | 43 | 32.842199 | -2.390253 | 0.513154 | 31.615632 | | 44 | 33.428247 | -1.157702 | 0.368721 | 33.001378 | | 45 | 33.428247 | -1.157702 | 0.368721 | 33.001378 | | 46 | 34.623625 | -1.241120 | 0.718497 | 33.731884 | | 47 | 34.711674 | -0.891507 | 0.744399 | 34.048037 | | 48 | 34.711674 | -0.891507 | 0.744399 | 34.048037 | | 49 | 43.179921 | -1.636337 | 0.296379 | 42.694946 | | 50 | 43.179921 | -1.636337 | 0.296379 | 42.694946 | | 51 | 43.381706 | -1.688276 | 0.446379 | 42.628096 | | 52 | 45.877321 | -1.449272 | 0.446793 | 45.229797 | | 53 | 56.543895 | -1.888622 | 0.148086 | 56.264216 | | 54 | 56.543895 | -1.888622 | 0.148086 | 56.264216 | | 55 | 57.615173 | -3.321615 | 0.172716 | 57.041477 | | 56 | 58.311683 | 3.949488 | 0.059640 | 58.547232 | | 57 | 58.311683 | 3.949488 | 0.059640 | 58.547232 | | 58 | 59.291557 | -2.378574 | 0.297529 | 58.583863 | | 59 | 59.291557 | -2.378574 | 0.297529 | 58.583863 | | 60 | 63.841129 | -0.853718 | 0.108197 | 63.748760 | | 61 | 67.700910 | -2.069437 | 0.146660 | 67.397407 | | 62 | 67.700910 | -2.069437 | 0.146660 | 67.397407 | | 63 | 70.229046 | -0.513297 | 0.139522 | 70.157429 | | 64 | 70.229046 | -0.513297 | 0.139522 | 70.157429 | | 65 | 71.480447 | -1.685721 | 0.145671 | 71.234886 | | 66 | 78.721627 | -1.850014 | 0.116047 | 78.506939 | | 67 | 80.696049 | -3.560232 | 0.142621 | 80.188284 | | 68 | 80.696049 | -3.560232 | 0.142621 | 80.188284 | | 69 | 83.992733 | -2.394921 | 0.256279 | 83.378965 | | 70 | 83.992733 | -2.394921 | 0.256279 | 83.378965 | | 71 | 92.365954 | -2.515785 | 0.171878 | 91.933546 | | 72 | 92.365954 | -2.515785 | 0.171878 | 91.933546 | | 73 | 93.051703 | -1.100864 | 0.509899 | 92.490374 | | 74 | 93.051703 | -1.100864 | 0.509899 | 92.490374 | | 75 | 99.215751 | -0.925341 | 0.075135 | 99.146226 | | 76 | 99.215751 | -0.925341 | 0.075135 | 99.146226 | | 77 | 99.610618 | -2.868742 | 0.249315 | 98.895398 | | 78 | 101.774702 | -0.070227 | 0.061641 | 101.770373 | | 79 | 101.774702 | -0.070227 | 0.061641 | 101.770373 | | 80 | 104.824105 | -4.272830 | 0.113712 | 104.338232 | | 81 | 112.011553 | -1.070804 | 0.214513 | 111.781852 | | 82 | 121.943993 | -1.787091 | 0.130035 | 121.711609 | | 83 | 125.422272 | -0.729227 | 0.084174 | 125.360890 | | 84 | 125.422272 | -0.729227 | 0.084174 | 125.360890 | | 85 | 151.434794 | -3.317963 | 0.090176 | 151.135594 | | 86 | 154.316529 | -3.562291 | 0.097032 | 153.970873 | | 87 | 154.316529 | -3.562291 | 0.097032 | 153.970873 | | 88 | 169.791962 | -4.057211 | 0.243318 | 168.804768 | | 89 | 175.979737 | -3.265450 | 0.270961 | 175.094927 | | 90 | 175.979737 | -3.265450 | 0.270961 | 175.094927 | | 91 | 183.578282 | -3.754016 | 0.287795 | 182.497894 | | 92 | 183.578282 | -3.754016 | 0.287795 | 182.497894 | | 93 | 191.207709 | -4.995045 | 0.470371 | 188.858185 | | 94 | 191.207709 | -4.995045 | 0.470371 | 188.858185 | | 95 | 192.172808 | -5.257701 | 0.075083 | 191.778043 | | 96 | 192.172808 | -5.257701 | 0.075083 | 191.778043 | | 97 | 201.622829 | -1.567145 | 0.176142 | 201.346790 | | 98 | 201.622829 | -1.567145 | 0.176142 | 201.346790 | | 99 | 209.535848 | -6.536111 | 0.136809 | 208.641650 | | 100 | 209.535848 | -6.536111 | 0.136809 | 208.641650 | | 101 | 209.772472 | -4.840290 | 0.055148 | 209.505542 | | 102 | 211.493022 | -3.057029 | 0.169938 | 210.973518 | | 103 | 234.516138 | -4.840234 | 0.197140 | 233.561935 | | 104 | 270.884823 | -3.578736 | 0.158678 | 270.316956 | | 105 | 379.423334 | -1.959355 | 0.345066 | 378.747227 | | 106 | 379.423334 | -1.959355 | 0.345066 | 378.747227 | | 107 | 395.019925 | 0.499711 | 0.148061 | 395.093913 | | 108 | 435.961426 | -2.554204 | 0.520864 | 434.631032 | | 109 | 482.279114 | -6.613898 | 0.066224 | 481.841113 | | 110 | 744.223229 | -4.722977 | 0.812507 | 740.385775 | ------------------------------------------------------------------------------- G0W0 HOMO energy (eV): -14.798351 G0W0 LUMO energy (eV): 1.658110 G0W0 HOMO-LUMO gap (eV): 16.456462 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@RPA@G0W0 correlation energy (singlet) = -0.4847371158 Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 Tr@RPA@G0W0 correlation energy = -0.4847371158 Tr@RPA@G0W0 total energy = -113.2664383506 ------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.350495 | 9.537447 | | 2 | 0.350495 | 9.537447 | | 3 | 0.376664 | 10.249550 | | 4 | 0.393732 | 10.713997 | | 5 | 0.393732 | 10.713997 | | 6 | 0.436696 | 11.883097 | | 7 | 0.454455 | 12.366358 | | 8 | 0.454455 | 12.366358 | | 9 | 0.455308 | 12.389555 | | 10 | 0.504335 | 13.723665 | | 11 | 0.504335 | 13.723665 | | 12 | 0.515881 | 14.037843 | | 13 | 0.534005 | 14.531023 | | 14 | 0.534005 | 14.531023 | | 15 | 0.536172 | 14.589976 | | 16 | 0.537102 | 14.615277 | | 17 | 0.539734 | 14.686916 | | 18 | 0.539734 | 14.686916 | | 19 | 0.544420 | 14.814415 | | 20 | 0.548720 | 14.931445 | | 21 | 0.548720 | 14.931445 | | 22 | 0.558553 | 15.198990 | | 23 | 0.558553 | 15.198990 | | 24 | 0.591381 | 16.092292 | | 25 | 0.591381 | 16.092292 | | 26 | 0.604487 | 16.448930 | | 27 | 0.604575 | 16.451331 | | 28 | 0.604575 | 16.451331 | | 29 | 0.625223 | 17.013173 | | 30 | 0.625469 | 17.019874 | | 31 | 0.625469 | 17.019874 | | 32 | 0.625767 | 17.027994 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 9.537447 eV -------------------------------- 4 -> 13 = 0.080438 7 -> 9 = -0.336192 7 -> 10 = 0.194207 7 -> 12 = 0.275681 7 -> 13 = 0.477000 7 -> 15 = 0.139895 7 -> 16 = 0.082109 -------------------------------- Excitation n. 2: 9.537447 eV -------------------------------- 4 -> 12 = 0.080438 7 -> 9 = 0.194207 7 -> 10 = 0.336192 7 -> 12 = 0.477000 7 -> 13 = -0.275681 7 -> 15 = -0.082109 7 -> 16 = 0.139895 -------------------------------- Excitation n. 3: 10.249550 eV -------------------------------- 5 -> 10 = -0.238143 5 -> 12 = -0.407011 5 -> 16 = -0.131022 5 -> 23 = -0.086643 6 -> 9 = -0.238143 6 -> 13 = 0.407011 6 -> 15 = 0.131022 6 -> 22 = 0.086643 -------------------------------- Excitation n. 4: 10.713997 eV -------------------------------- 5 -> 9 = -0.077012 5 -> 10 = 0.230599 5 -> 12 = 0.387883 5 -> 13 = 0.129449 5 -> 16 = 0.116304 5 -> 23 = 0.074316 6 -> 9 = -0.230599 6 -> 10 = -0.077012 6 -> 12 = -0.129449 6 -> 13 = 0.387883 6 -> 15 = 0.116304 6 -> 22 = 0.074316 -------------------------------- Excitation n. 5: 10.713997 eV -------------------------------- 5 -> 9 = -0.230599 5 -> 10 = -0.077012 5 -> 12 = -0.129449 5 -> 13 = 0.387883 5 -> 15 = 0.116304 5 -> 22 = 0.074316 6 -> 9 = 0.077012 6 -> 10 = -0.230599 6 -> 12 = -0.387883 6 -> 13 = -0.129449 6 -> 16 = -0.116304 6 -> 23 = -0.074316 -------------------------------- Excitation n. 6: 11.883097 eV -------------------------------- 5 -> 13 = -0.078543 6 -> 12 = -0.078543 7 -> 8 = -0.665492 7 -> 11 = -0.143495 7 -> 17 = 0.071903 7 -> 18 = 0.110045 -------------------------------- Excitation n. 7: 12.366358 eV -------------------------------- 7 -> 9 = 0.474674 7 -> 10 = -0.321527 7 -> 12 = 0.216209 7 -> 13 = 0.319046 7 -> 22 = 0.072625 7 -> 25 = 0.074956 -------------------------------- Excitation n. 8: 12.366358 eV -------------------------------- 7 -> 9 = 0.321527 7 -> 10 = 0.474674 7 -> 12 = -0.319046 7 -> 13 = 0.216209 7 -> 23 = -0.072625 7 -> 24 = 0.074956 -------------------------------- Excitation n. 9: 12.389555 eV -------------------------------- 7 -> 8 = -0.128903 7 -> 11 = 0.659113 7 -> 14 = -0.105390 7 -> 17 = 0.170582 -------------------------------- Excitation n. 10: 13.723665 eV -------------------------------- 5 -> 8 = 0.649437 5 -> 11 = -0.148708 5 -> 17 = -0.176443 5 -> 18 = -0.091048 6 -> 8 = -0.097962 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 16.456462 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 9.537447 9.193670 -0.343777 1.029303 2 9.537447 9.193670 -0.343777 1.029303 3 10.249550 9.903298 -0.346252 1.022734 4 10.713997 10.392667 -0.321330 1.023099 5 10.713997 10.392667 -0.321330 1.023099 6 11.883097 11.850824 -0.032273 1.004608 7 12.366358 12.316779 -0.049579 1.004454 8 12.366358 12.316779 -0.049579 1.004454 9 12.389555 12.366480 -0.023075 1.002536 10 13.723665 13.678489 -0.045176 1.004932 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: triplet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.297809 | 8.103801 | | 2 | 0.297809 | 8.103801 | | 3 | 0.353176 | 9.610407 | | 4 | 0.374772 | 10.198052 | | 5 | 0.374772 | 10.198052 | | 6 | 0.396570 | 10.791217 | | 7 | 0.421781 | 11.477247 | | 8 | 0.450023 | 12.245738 | | 9 | 0.454389 | 12.364551 | | 10 | 0.454389 | 12.364551 | | 11 | 0.495916 | 13.494564 | | 12 | 0.495916 | 13.494564 | | 13 | 0.503317 | 13.695952 | | 14 | 0.503317 | 13.695952 | | 15 | 0.523774 | 14.252612 | | 16 | 0.528040 | 14.368702 | | 17 | 0.532152 | 14.480580 | | 18 | 0.532152 | 14.480580 | | 19 | 0.536597 | 14.601559 | | 20 | 0.541981 | 14.748066 | | 21 | 0.541981 | 14.748066 | | 22 | 0.549161 | 14.943423 | | 23 | 0.549161 | 14.943423 | | 24 | 0.590394 | 16.065449 | | 25 | 0.591045 | 16.083151 | | 26 | 0.591045 | 16.083151 | | 27 | 0.608243 | 16.551131 | | 28 | 0.608243 | 16.551131 | | 29 | 0.617111 | 16.792432 | | 30 | 0.621573 | 16.913853 | | 31 | 0.631206 | 17.175979 | | 32 | 0.634615 | 17.268763 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 8.103801 eV -------------------------------- 7 -> 9 = 0.121758 7 -> 10 = 0.345020 7 -> 12 = 0.534073 7 -> 13 = -0.188602 7 -> 16 = 0.178446 7 -> 23 = 0.073172 -------------------------------- Excitation n. 2: 8.103801 eV -------------------------------- 7 -> 9 = -0.345020 7 -> 10 = 0.121758 7 -> 12 = 0.188602 7 -> 13 = 0.534073 7 -> 15 = 0.178446 7 -> 22 = 0.073172 -------------------------------- Excitation n. 3: 9.610407 eV -------------------------------- 5 -> 9 = 0.219780 5 -> 13 = -0.419615 5 -> 15 = -0.117368 5 -> 22 = -0.084179 6 -> 10 = -0.219780 6 -> 12 = -0.419615 6 -> 16 = -0.117368 6 -> 23 = -0.084179 -------------------------------- Excitation n. 4: 10.198052 eV -------------------------------- 5 -> 9 = -0.132408 5 -> 10 = 0.182398 5 -> 12 = 0.340904 5 -> 13 = 0.247361 5 -> 16 = 0.090820 6 -> 9 = -0.182398 6 -> 10 = -0.132408 6 -> 12 = -0.247361 6 -> 13 = 0.340904 6 -> 15 = 0.090820 -------------------------------- Excitation n. 5: 10.198052 eV -------------------------------- 5 -> 9 = 0.182398 5 -> 10 = 0.132408 5 -> 12 = 0.247361 5 -> 13 = -0.340904 5 -> 15 = -0.090820 6 -> 9 = -0.132408 6 -> 10 = 0.182398 6 -> 12 = 0.340904 6 -> 13 = 0.247361 6 -> 16 = 0.090820 -------------------------------- Excitation n. 6: 10.791217 eV -------------------------------- 5 -> 10 = 0.231804 5 -> 12 = 0.422236 5 -> 16 = 0.105177 6 -> 9 = 0.231804 6 -> 13 = -0.422236 6 -> 15 = -0.105177 -------------------------------- Excitation n. 7: 11.477247 eV -------------------------------- 7 -> 8 = -0.672365 7 -> 17 = 0.123433 7 -> 18 = 0.149686 -------------------------------- Excitation n. 8: 12.245738 eV -------------------------------- 7 -> 11 = -0.664098 7 -> 14 = 0.072890 7 -> 17 = -0.190496 7 -> 18 = 0.106352 -------------------------------- Excitation n. 9: 12.364551 eV -------------------------------- 4 -> 13 = -0.073240 7 -> 9 = -0.497358 7 -> 10 = -0.278207 7 -> 12 = 0.185115 7 -> 13 = -0.331099 7 -> 25 = -0.081357 -------------------------------- Excitation n. 10: 12.364551 eV -------------------------------- 4 -> 12 = -0.073240 7 -> 9 = -0.278207 7 -> 10 = 0.497358 7 -> 12 = -0.331099 7 -> 13 = -0.185115 7 -> 24 = 0.081357 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 16.456462 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 8.103801 7.333115 -0.770686 1.054684 2 8.103801 7.333115 -0.770686 1.054684 3 9.610407 9.036588 -0.573819 1.037135 4 10.198052 9.694186 -0.503866 1.035727 5 10.198052 9.694186 -0.503866 1.035727 6 10.791217 10.375305 -0.415912 1.033803 7 11.477247 11.379580 -0.097667 1.009699 8 12.245738 12.185886 -0.059852 1.006412 9 12.364551 12.295696 -0.068855 1.006950 10 12.364551 12.295696 -0.068855 1.006950 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@BSE@G0W0 correlation energy (singlet) = -0.3721195974 Tr@BSE@G0W0 correlation energy (triplet) = -0.0837606807 Tr@BSE@G0W0 correlation energy = -0.4558802781 Tr@BSE@G0W0 total energy = -113.2375815129 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 342.391 seconds Total CPU time for QuAcK = 419.953 seconds