****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 4 ---------------------- ---------------------- Number of spin-up electron 8 Number of spin-down electron 8 Total number of electron 16 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 6.0000000000 Atom coordinates: 0.0000000000 0.0000000000 -1.1394766600 Atom n. 2 Z = 8.0000000000 Atom coordinates: 0.0000000000 0.0000000000 1.1440288300 Atom n. 3 Z = 1.0000000000 Atom coordinates: 0.0000000000 1.7662762300 -2.2339865300 Atom n. 4 Z = 1.0000000000 Atom coordinates: 0.0000000000 -1.7662762300 -2.2339865300 ------------------ Nuclear repulsion energy = 31.2758075552 ------------------ 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 ------------------ Atom n. 3 number of shells 9 ------------------ s-type shell with K = 3 Exponents Contraction 33.8700000000 0.0060680000 5.0950000000 0.0453080000 1.1590000000 0.2028220000 s-type shell with K = 1 Exponents Contraction 0.3258000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1027000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0252600000 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 p-type shell with K = 1 Exponents Contraction 0.1020000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0570000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.2470000000 1.0000000000 ------------------ Atom n. 4 number of shells 9 ------------------ s-type shell with K = 3 Exponents Contraction 33.8700000000 0.0060680000 5.0950000000 0.0453080000 1.1590000000 0.2028220000 s-type shell with K = 1 Exponents Contraction 0.3258000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1027000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0252600000 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 p-type shell with K = 1 Exponents Contraction 0.1020000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0570000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.2470000000 1.0000000000 ------------------ Number of shells 46 ------------------ ------------------ Number of basis functions 160 ------------------ Nuclear Coordinates (Angstrom) ------------------------------ ----------------------------------------------------------------------- Center Atomic Element Coordinates (Angstroms) Number X Y Z ----------------------------------------------------------------------- 1 6 C 0.000000 0.000000 -0.602985 2 8 O 0.000000 0.000000 0.605394 3 1 H 0.000000 0.934673 -1.182175 4 1 H 0.000000 -0.934673 -1.182175 ----------------------------------------------------------------------- Nuclear repulsion : 31.275805291 Atomic Basis set ---------------- ----------------------------------------------------------------------- # Angular Coordinates (Bohr) Exponents Coefficients Momentum X Y Z ----------------------------------------------------------------------- 1-5 S 0.0000 0.0000 -1.1395 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 -1.1395 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 -1.1395 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 -1.1395 7.61000000e-01 1.00000000e+00 2.68000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 56-60 S 0.0000 0.0000 1.1440 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 1.1440 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 1.1440 2.31400000e+00 1.00000000e+00 6.45000000e-01 1.00000000e+00 2.14000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 91-110F 0.0000 0.0000 1.1440 1.42800000e+00 1.00000000e+00 5.00000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 111-114S 0.0000 1.7663 -2.2340 3.38700000e+01 6.06800000e-03 5.09500000e+00 4.53080000e-02 1.15900000e+00 2.02822000e-01 3.25800000e-01 1.00000000e+00 1.02700000e-01 1.00000000e+00 2.52600000e-02 1.00000000e+00 ----------------------------------------------------------------------- 115-123P 0.0000 1.7663 -2.2340 1.40700000e+00 1.00000000e+00 3.88000000e-01 1.00000000e+00 1.02000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 124-135D 0.0000 1.7663 -2.2340 1.05700000e+00 1.00000000e+00 2.47000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 136-139S 0.0000 -1.7663 -2.2340 3.38700000e+01 6.06800000e-03 5.09500000e+00 4.53080000e-02 1.15900000e+00 2.02822000e-01 3.25800000e-01 1.00000000e+00 1.02700000e-01 1.00000000e+00 2.52600000e-02 1.00000000e+00 ----------------------------------------------------------------------- 140-148P 0.0000 -1.7663 -2.2340 1.40700000e+00 1.00000000e+00 3.88000000e-01 1.00000000e+00 1.02000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 149-160D 0.0000 -1.7663 -2.2340 1.05700000e+00 1.00000000e+00 2.47000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 1081 significant shell pairs computed in 0.439237 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 90 100 110 111 112 113 114 117 120 123 129 135 136 137 138 139 142 145 148 154 Computed ERIs in 86.501137 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 50.402 seconds ************************************************ | Restricted Hartree-Fock calculation | ************************************************ ---------------------------------------------------- | RHF calculation | ---------------------------------------------------- | # | HF energy | Conv | HL Gap | ---------------------------------------------------- | 1 | -71.9280261226 | 1.930060 | 0.049798 | | 2 | -139.9177313289 | 1.869978 | 0.289056 | | 3 | -114.5126799651 | 0.314498 | 0.567240 | | 4 | -113.6623032759 | 0.229687 | 0.562683 | | 5 | -113.6063196716 | 0.187803 | 0.568367 | | 6 | -113.2482271703 | 0.176678 | 0.511424 | | 7 | -113.5561181188 | 0.060451 | 0.470762 | | 8 | -113.9227492498 | 0.007254 | 0.470682 | | 9 | -113.9186856023 | 0.002322 | 0.470484 | | 10 | -113.9136988752 | 0.000467 | 0.470023 | | 11 | -113.9147414274 | 0.000123 | 0.470032 | | 12 | -113.9143632172 | 0.000030 | 0.470023 | | 13 | -113.9143547115 | 0.000004 | 0.470020 | | 14 | -113.9143786001 | 0.000002 | 0.470020 | | 15 | -113.9143732240 | 0.000000 | 0.470020 | | 16 | -113.9143736624 | 0.000000 | 0.470020 | | 17 | -113.9143732466 | 0.000000 | 0.470020 | ---------------------------------------------------- ----------------------------------------- Summary ----------------------------------------- One-electron energy = -217.3331912396 Kinetic energy = 113.7371585031 Potential energy = -331.0703497427 ----------------------------------------- Two-electron energy = 72.1430104378 Coulomb energy = 86.2310290227 Exchange energy = -14.0880185849 ----------------------------------------- Electronic energy = -145.1901808018 Nuclear repulsion = 31.2758075552 Hartree-Fock energy = -113.9143732466 ----------------------------------------- HF HOMO energy (eV) = -12.087743 HF LUMO energy (eV) = 0.702154 HF HOMO-LUMO gap (eV) = 12.789896 ----------------------------------------- --------------------------------------- MO coefficients --------------------------------------- 1 2 3 4 5 1 -0.00024542 -0.99981744 -0.01476691 -0.00931344 0.00000000 2 -0.00100666 -0.00208707 0.42295126 0.68020551 0.00000000 3 0.00025873 -0.04911607 0.06677114 0.09659623 0.00000000 4 -0.02140544 0.02406210 -0.05230496 0.14444110 0.00000000 5 -0.00362159 0.00383555 -0.00449954 0.01690700 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 0.63439087 8 -0.00027407 0.00002712 0.28488040 -0.27943719 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00000000 0.00000000 0.00000000 0.00000000 0.27461264 11 -0.00799680 -0.00191824 0.07738404 -0.14278127 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 0.12975307 14 0.00300568 -0.00339457 -0.00960010 -0.03838457 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00417353 17 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0.25247488 21 0.25411312 22 0.26734040 23 0.31667933 24 0.31851422 25 0.33566712 26 0.34203420 27 0.37708758 28 0.37713439 29 0.38981278 30 0.40228368 31 0.43496364 32 0.46200644 33 0.47697380 34 0.48285851 35 0.53652612 36 0.56742062 37 0.58125179 38 0.69275888 39 0.71996943 40 0.76004494 41 0.77160584 42 0.77395435 43 0.81866138 44 0.82898943 45 0.83836410 46 0.87622496 47 0.88672081 48 0.92083591 49 0.93968393 50 0.96927010 51 0.97332561 52 0.99651341 53 1.00625719 54 1.02110675 55 1.02779120 56 1.03425807 57 1.09949965 58 1.12224661 59 1.16653227 60 1.20664507 61 1.21269904 62 1.24587123 63 1.26044585 64 1.33918448 65 1.39738341 66 1.41006780 67 1.47954426 68 1.49300350 69 1.51298736 70 1.51400141 71 1.59196433 72 1.62533350 73 1.68287349 74 1.72476882 75 1.81261990 76 1.85313244 77 1.85931473 78 2.00155832 79 2.00631246 80 2.06495284 81 2.06578787 82 2.13119017 83 2.21369640 84 2.21913005 85 2.30056918 86 2.33323247 87 2.34407480 88 2.42379487 89 2.48675032 90 2.60607674 91 2.69182930 92 2.72859259 93 2.75975709 94 2.78297895 95 2.87205662 96 2.99141539 97 2.99906987 98 3.03803358 99 3.16424260 100 3.18658639 101 3.37656903 102 3.39690815 103 3.46265747 104 3.53049071 105 3.59028731 106 3.62798179 107 3.68490370 108 3.72059301 109 3.74591220 110 3.90651409 111 3.91564486 112 4.05656917 113 4.15977617 114 4.16447015 115 4.18242434 116 4.26925987 117 4.39716490 118 4.50098181 119 4.58699471 120 4.66511736 121 4.68990423 122 4.81998513 123 4.83704259 124 5.10004221 125 5.11610256 126 5.25265775 127 5.29479727 128 5.29529746 129 5.53472238 130 5.64555429 131 5.72246811 132 5.80067882 133 5.93109735 134 6.17151598 135 6.26259714 136 6.60487784 137 6.64431289 138 6.67116489 139 6.86515899 140 6.91531621 141 6.94916033 142 7.10237716 143 7.19045546 144 7.33348339 145 7.38214316 146 7.56832777 147 7.73596412 148 7.73667246 149 7.87674640 150 7.98026973 151 8.23590594 152 8.80971886 153 10.26949394 154 10.32033286 155 13.97393023 156 14.57467112 157 14.80338683 158 16.93156605 159 18.04750914 160 29.72158069 Total CPU time for RHF = 13.260 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 363.939 seconds ************************************************ | One-shot G0W0 calculation | ************************************************ *** Quasiparticle energies obtained by linearization *** ------------------------------------------------------------- | RPA@G0W0 calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.471044 | 12.817766 | | 2 | 0.486512 | 13.238656 | | 3 | 0.510201 | 13.883281 | | 4 | 0.520896 | 14.174303 | | 5 | 0.562439 | 15.304747 | | 6 | 0.573588 | 15.608112 | | 7 | 0.575612 | 15.663197 | | 8 | 0.577669 | 15.719174 | | 9 | 0.582734 | 15.857002 | | 10 | 0.603856 | 16.431748 | | 11 | 0.610747 | 16.619270 | | 12 | 0.613102 | 16.683359 | | 13 | 0.642389 | 17.480307 | | 14 | 0.650879 | 17.711316 | | 15 | 0.657792 | 17.899444 | | 16 | 0.665701 | 18.114634 | | 17 | 0.666399 | 18.133638 | | 18 | 0.679184 | 18.481543 | | 19 | 0.693567 | 18.872929 | | 20 | 0.695610 | 18.928500 | | 21 | 0.702657 | 19.120282 | | 22 | 0.703081 | 19.131808 | | 23 | 0.712990 | 19.401452 | | 24 | 0.719047 | 19.566266 | | 25 | 0.721942 | 19.645029 | | 26 | 0.722168 | 19.651198 | | 27 | 0.729417 | 19.848459 | | 28 | 0.729940 | 19.862691 | | 29 | 0.733592 | 19.962060 | | 30 | 0.738243 | 20.088613 | | 31 | 0.760211 | 20.686398 | | 32 | 0.763442 | 20.774317 | ------------------------------------------------------------- ------------------------------------------------------------------------------- One-shot G0W0 calculation ------------------------------------------------------------------------------- | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | ------------------------------------------------------------------------------- | 1 | -559.926272 | 17.792575 | 0.768042 | -546.260818 | | 2 | -308.629103 | 10.344255 | 0.846090 | -299.876932 | | 3 | -38.229090 | 4.382724 | 0.328682 | -36.788567 | | 4 | -23.737515 | 1.387294 | 0.907628 | -22.478368 | | 5 | -18.918106 | 0.971153 | 0.916471 | -18.028072 | | 6 | -17.739842 | 1.214230 | 0.918697 | -16.624333 | | 7 | -14.589702 | -0.012423 | 0.926953 | -14.601217 | | 8 | -12.087743 | 0.745748 | 0.929151 | -11.394830 | | 9 | 0.702154 | -0.097073 | 0.996822 | 0.605389 | | 10 | 1.126412 | -0.052885 | 0.998234 | 1.073621 | | 11 | 1.672726 | -0.341220 | 0.986811 | 1.336006 | | 12 | 2.051854 | -0.132024 | 0.996029 | 1.920354 | | 13 | 3.436016 | -0.997253 | 0.966659 | 2.472013 | | 14 | 3.456603 | -0.230952 | 0.993019 | 3.227263 | | 15 | 3.523336 | -0.148700 | 0.995530 | 3.375301 | | 16 | 4.320336 | -0.154923 | 0.995230 | 4.166152 | | 17 | 5.162137 | -0.407338 | 0.987552 | 4.759870 | | 18 | 5.344107 | -0.228614 | 0.991521 | 5.117432 | | 19 | 5.712464 | -0.313265 | 0.989228 | 5.402574 | | 20 | 6.870191 | -0.466171 | 0.987296 | 6.409943 | | 21 | 6.914770 | -0.412469 | 0.987764 | 6.507348 | | 22 | 7.274703 | -0.279156 | 0.991316 | 6.997971 | | 23 | 8.617283 | -0.290946 | 0.990899 | 8.328985 | | 24 | 8.667213 | -0.671782 | 0.979830 | 8.008981 | | 25 | 9.133968 | -0.329819 | 0.990008 | 8.807445 | | 26 | 9.307225 | -0.370882 | 0.989257 | 8.940327 | | 27 | 10.261076 | -0.479760 | 0.985910 | 9.788075 | | 28 | 10.262350 | -0.320753 | 0.990169 | 9.944750 | | 29 | 10.607346 | -0.327237 | 0.990746 | 10.283138 | | 30 | 10.946696 | -0.426664 | 0.986308 | 10.525874 | | 31 | 11.835964 | -0.750232 | 0.978371 | 11.101959 | | 32 | 12.571836 | -0.493259 | 0.985745 | 12.085609 | | 33 | 12.979118 | -0.771991 | 0.977112 | 12.224796 | | 34 | 13.139249 | -0.662035 | 0.978117 | 12.491702 | | 35 | 14.599619 | -0.430781 | 0.986687 | 14.174573 | | 36 | 15.440302 | -0.876221 | 0.931790 | 14.623847 | | 37 | 15.816667 | -1.051133 | 0.967864 | 14.799313 | | 38 | 18.850929 | -0.749913 | 0.959393 | 18.131468 | | 39 | 19.591366 | -1.043832 | 0.940498 | 18.609644 | | 40 | 20.681876 | -1.066544 | 0.900612 | 19.721334 | | 41 | 20.996464 | -0.843279 | 0.874564 | 20.258962 | | 42 | 21.060371 | -1.055033 | 0.811784 | 20.203911 | | 43 | 22.276911 | -1.048143 | 0.912122 | 21.320877 | | 44 | 22.557951 | -1.587623 | 0.603175 | 21.600336 | | 45 | 22.813049 | -1.065820 | 0.891355 | 21.863025 | | 46 | 23.843296 | -1.066190 | 0.869089 | 22.916682 | | 47 | 24.128902 | -0.952280 | 0.750951 | 23.413787 | | 48 | 25.057221 | -1.176370 | 0.798094 | 24.118368 | | 49 | 25.570102 | -1.083858 | 0.777115 | 24.727820 | | 50 | 26.375183 | -0.852109 | 0.678405 | 25.797108 | | 51 | 26.485539 | -1.421628 | 0.509607 | 25.761067 | | 52 | 27.116511 | -1.587962 | 0.437383 | 26.421963 | | 53 | 27.381653 | -1.567381 | 0.679266 | 26.316984 | | 54 | 27.785730 | -1.033025 | 0.651020 | 27.113210 | | 55 | 27.967623 | -1.082178 | 0.766106 | 27.138559 | | 56 | 28.143596 | -1.836458 | 0.534446 | 27.162107 | | 57 | 29.918909 | -1.191210 | 0.555076 | 29.257697 | | 58 | 30.537886 | -1.234714 | 0.534487 | 29.877947 | | 59 | 31.742960 | -1.575882 | 0.427323 | 31.069549 | | 60 | 32.834485 | -0.945277 | 0.478763 | 32.381921 | | 61 | 32.999222 | -1.862539 | 0.319058 | 32.404964 | | 62 | 33.901883 | -1.434916 | 0.547769 | 33.115880 | | 63 | 34.298479 | -1.171684 | 0.529749 | 33.677780 | | 64 | 36.441066 | -1.737352 | 0.594012 | 35.409059 | | 65 | 38.024739 | -1.467403 | 0.483969 | 37.314562 | | 66 | 38.369899 | -1.819610 | 0.266554 | 37.884875 | | 67 | 40.260450 | -1.666459 | 0.287438 | 39.781446 | | 68 | 40.626695 | -1.270617 | 0.372908 | 40.152871 | | 69 | 41.170483 | -1.444934 | 0.504331 | 40.441758 | | 70 | 41.198077 | -1.719437 | 0.324416 | 40.640264 | | 71 | 43.319556 | -1.613467 | 0.398017 | 42.677368 | | 72 | 44.227577 | -1.269542 | 0.334597 | 43.802793 | | 73 | 45.793320 | -1.827648 | 0.363153 | 45.129604 | | 74 | 46.933350 | -1.690252 | 0.349633 | 46.342382 | | 75 | 49.323900 | -2.290848 | 0.214153 | 48.833307 | | 76 | 50.426302 | -2.191960 | 0.196589 | 49.995388 | | 77 | 50.594531 | -1.793621 | 0.195321 | 50.244198 | | 78 | 54.465176 | -1.861027 | 0.204632 | 54.084350 | | 79 | 54.594543 | -1.856141 | 0.194897 | 54.232786 | | 80 | 56.190229 | -1.459516 | 0.150283 | 55.970888 | | 81 | 56.212951 | -2.141118 | 0.124453 | 55.946483 | | 82 | 57.992638 | -3.694240 | 0.185396 | 57.307741 | | 83 | 60.237747 | -2.751947 | 0.160425 | 59.796266 | | 84 | 60.385605 | -1.568795 | 0.149252 | 60.151459 | | 85 | 62.601676 | -2.180704 | 0.188217 | 62.191230 | | 86 | 63.490490 | -0.641743 | 0.078323 | 63.440226 | | 87 | 63.785524 | -2.843957 | 0.288580 | 62.964815 | | 88 | 65.954818 | -1.419295 | 0.136670 | 65.760843 | | 89 | 67.667923 | -2.684033 | 0.171114 | 67.208647 | | 90 | 70.914960 | -1.073505 | 0.094132 | 70.813909 | | 91 | 73.248406 | -2.306609 | 0.163018 | 72.872388 | | 92 | 74.248786 | -3.005467 | 0.116389 | 73.898983 | | 93 | 75.096815 | -1.931003 | 0.173007 | 74.762738 | | 94 | 75.728715 | -1.215463 | 0.159659 | 75.534654 | | 95 | 78.152641 | -2.118439 | 0.121144 | 77.896005 | | 96 | 81.400559 | -3.245042 | 0.105501 | 81.058204 | | 97 | 81.608848 | -2.627033 | 0.124043 | 81.282984 | | 98 | 82.669105 | -1.976340 | 0.136637 | 82.399064 | | 99 | 86.103427 | -3.195677 | 0.120670 | 85.717803 | | 100 | 86.711432 | -2.771127 | 0.120656 | 86.377080 | | 101 | 91.881123 | -1.596219 | 0.141263 | 91.655637 | | 102 | 92.434579 | -2.385203 | 0.100381 | 92.195151 | | 103 | 94.223709 | -2.152827 | 0.093327 | 94.022792 | | 104 | 96.069546 | -1.944366 | 0.144249 | 95.789072 | | 105 | 97.696694 | -2.464252 | 0.086600 | 97.483290 | | 106 | 98.722413 | -3.066196 | 0.079983 | 98.477169 | | 107 | 100.271337 | -2.507406 | 0.112526 | 99.989189 | | 108 | 101.242493 | -1.835636 | 0.119898 | 101.022404 | | 109 | 101.931463 | -2.232784 | 0.086493 | 101.738342 | | 110 | 106.301663 | -1.648908 | 0.067242 | 106.190787 | | 111 | 106.550124 | -2.830744 | 0.123516 | 106.200481 | | 112 | 110.384870 | -1.122710 | 0.145399 | 110.221628 | | 113 | 113.193275 | -2.188019 | 0.097122 | 112.980771 | | 114 | 113.321005 | -3.476489 | 0.095743 | 112.988157 | | 115 | 113.809563 | -1.788655 | 0.085613 | 113.656432 | | 116 | 116.172478 | -1.076764 | 0.090375 | 116.075166 | | 117 | 119.652952 | -2.471571 | 0.095262 | 119.417504 | | 118 | 122.477954 | -1.931739 | 0.089598 | 122.304873 | | 119 | 124.818484 | -2.645599 | 0.077555 | 124.613304 | | 120 | 126.944309 | -2.637837 | 0.102617 | 126.673623 | | 121 | 127.618794 | -1.855992 | 0.270711 | 127.116357 | | 122 | 131.158476 | -2.308626 | 0.200340 | 130.695965 | | 123 | 131.622633 | -2.340465 | 0.130982 | 131.316075 | | 124 | 138.779217 | -1.582520 | 0.068978 | 138.670058 | | 125 | 139.216242 | -2.008482 | 0.161090 | 138.892695 | | 126 | 142.932098 | -2.596136 | 0.068732 | 142.753660 | | 127 | 144.078773 | -1.429285 | 0.108364 | 143.923889 | | 128 | 144.092383 | -3.723392 | 0.055631 | 143.885247 | | 129 | 150.607467 | -0.807418 | 0.069239 | 150.551562 | | 130 | 153.623357 | -3.549917 | 0.090663 | 153.301510 | | 131 | 155.716289 | -5.596435 | 0.081053 | 155.262681 | | 132 | 157.844511 | -2.337642 | 0.076832 | 157.664904 | | 133 | 161.393380 | -5.917015 | 0.046963 | 161.115500 | | 134 | 167.935504 | -1.872914 | 0.120659 | 167.709520 | | 135 | 170.413948 | -2.248956 | 0.106930 | 170.173467 | | 136 | 179.727880 | -2.768412 | 0.177686 | 179.235971 | | 137 | 180.800963 | -2.371100 | 0.221382 | 180.276044 | | 138 | 181.531643 | -5.304235 | 0.086537 | 181.072632 | | 139 | 186.810491 | -3.901447 | 0.079036 | 186.502136 | | 140 | 188.175339 | -4.708074 | 0.070827 | 187.841879 | | 141 | 189.096284 | -2.484261 | 0.080020 | 188.897494 | | 142 | 193.265526 | -1.210479 | 0.062425 | 193.189963 | | 143 | 195.662259 | -6.463644 | 0.187903 | 194.447722 | | 144 | 199.554247 | -4.809132 | 0.137774 | 198.891675 | | 145 | 200.878347 | -4.451109 | 0.097494 | 200.444392 | | 146 | 205.944689 | -2.173476 | 0.156110 | 205.605387 | | 147 | 210.506306 | -2.079347 | 0.074884 | 210.350596 | | 148 | 210.525581 | -1.132641 | 0.055021 | 210.463262 | | 149 | 214.337187 | -4.318463 | 0.132007 | 213.767118 | | 150 | 217.154200 | -5.432999 | 0.112874 | 216.540954 | | 151 | 224.110416 | -3.024381 | 0.136074 | 223.698876 | | 152 | 239.724661 | -1.665198 | 0.094939 | 239.566569 | | 153 | 279.447164 | -1.467610 | 0.080330 | 279.329271 | | 154 | 280.830561 | -2.635919 | 0.322416 | 279.980700 | | 155 | 380.250010 | -1.999290 | 0.327811 | 379.594620 | | 156 | 396.597002 | -0.940489 | 0.334473 | 396.282434 | | 157 | 402.820673 | -2.788965 | 0.349982 | 401.844586 | | 158 | 460.731380 | -3.221542 | 0.220251 | 460.021833 | | 159 | 491.097738 | -6.771598 | 0.311605 | 488.987675 | | 160 | 808.765405 | -3.876508 | 0.503624 | 806.813104 | ------------------------------------------------------------------------------- G0W0 HOMO energy (eV): -11.394830 G0W0 LUMO energy (eV): 0.605389 G0W0 HOMO-LUMO gap (eV): 12.000219 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@RPA@G0W0 correlation energy (singlet) = -0.5578999623 Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 Tr@RPA@G0W0 correlation energy = -0.5578999623 Tr@RPA@G0W0 total energy = -114.4722732090 ------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.184714 | 5.026334 | | 2 | 0.289043 | 7.865269 | | 3 | 0.321967 | 8.761159 | | 4 | 0.325359 | 8.853460 | | 5 | 0.325849 | 8.866791 | | 6 | 0.369360 | 10.050809 | | 7 | 0.374200 | 10.182493 | | 8 | 0.385836 | 10.499123 | | 9 | 0.394089 | 10.723706 | | 10 | 0.398332 | 10.839159 | | 11 | 0.406458 | 11.060286 | | 12 | 0.409075 | 11.131500 | | 13 | 0.421437 | 11.467877 | | 14 | 0.435379 | 11.847262 | | 15 | 0.441183 | 12.005194 | | 16 | 0.441346 | 12.009634 | | 17 | 0.443641 | 12.072098 | | 18 | 0.445798 | 12.130774 | | 19 | 0.448782 | 12.211992 | | 20 | 0.458453 | 12.475130 | | 21 | 0.487806 | 13.273877 | | 22 | 0.499873 | 13.602241 | | 23 | 0.503034 | 13.688266 | | 24 | 0.509388 | 13.861145 | | 25 | 0.510908 | 13.902504 | | 26 | 0.512717 | 13.951734 | | 27 | 0.514019 | 13.987179 | | 28 | 0.517207 | 14.073923 | | 29 | 0.518314 | 14.104041 | | 30 | 0.524520 | 14.272922 | | 31 | 0.528659 | 14.385541 | | 32 | 0.533307 | 14.512010 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 5.026334 eV -------------------------------- 8 -> 11 = -0.420313 8 -> 13 = 0.543619 8 -> 19 = 0.117857 8 -> 24 = -0.102980 -------------------------------- Excitation n. 2: 7.865269 eV -------------------------------- 8 -> 9 = -0.619763 8 -> 14 = -0.305237 8 -> 17 = 0.094277 -------------------------------- Excitation n. 3: 8.761159 eV -------------------------------- 8 -> 9 = 0.101251 8 -> 12 = 0.650976 8 -> 16 = -0.089685 8 -> 20 = -0.221989 -------------------------------- Excitation n. 4: 8.853460 eV -------------------------------- 8 -> 10 = -0.622249 8 -> 15 = -0.312279 -------------------------------- Excitation n. 5: 8.866791 eV -------------------------------- 8 -> 11 = 0.549903 8 -> 13 = 0.416500 8 -> 19 = -0.079819 8 -> 24 = -0.113131 -------------------------------- Excitation n. 6: 10.050809 eV -------------------------------- 7 -> 11 = -0.447295 7 -> 13 = 0.478305 8 -> 15 = 0.139372 8 -> 18 = -0.153277 8 -> 34 = 0.080630 -------------------------------- Excitation n. 7: 10.182493 eV -------------------------------- 6 -> 11 = -0.412643 6 -> 13 = 0.545291 6 -> 19 = 0.118849 6 -> 24 = -0.110654 -------------------------------- Excitation n. 8: 10.499123 eV -------------------------------- 8 -> 9 = -0.287183 8 -> 12 = 0.126780 8 -> 14 = 0.484965 8 -> 16 = 0.256237 8 -> 17 = -0.270853 8 -> 27 = -0.115321 -------------------------------- Excitation n. 9: 10.723706 eV -------------------------------- 8 -> 9 = -0.090096 8 -> 14 = 0.348260 8 -> 16 = -0.178667 8 -> 17 = 0.556274 8 -> 26 = -0.119573 -------------------------------- Excitation n. 10: 10.839159 eV -------------------------------- 7 -> 11 = -0.125050 7 -> 13 = 0.122365 8 -> 10 = 0.308344 8 -> 15 = -0.587599 8 -> 18 = 0.081014 8 -> 22 = 0.074554 8 -> 25 = 0.088340 8 -> 28 = 0.082028 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 12.000219 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 5.026334 4.679014 -0.347320 1.026863 2 7.865269 7.849567 -0.015703 1.000682 3 8.761159 8.722160 -0.039000 1.003424 4 8.853460 8.843174 -0.010286 1.000463 5 8.866791 8.845963 -0.020828 1.001643 6 10.050809 9.810324 -0.240485 1.025707 7 10.182493 9.767401 -0.415092 1.031834 8 10.499123 10.477576 -0.021547 1.001811 9 10.723706 10.710064 -0.013642 1.000690 10 10.839159 10.813553 -0.025606 1.002840 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: triplet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.157236 | 4.278600 | | 2 | 0.231968 | 6.312157 | | 3 | 0.279412 | 7.603187 | | 4 | 0.314184 | 8.549380 | | 5 | 0.317596 | 8.642239 | | 6 | 0.324983 | 8.843246 | | 7 | 0.332807 | 9.056126 | | 8 | 0.365554 | 9.947233 | | 9 | 0.387912 | 10.555624 | | 10 | 0.389497 | 10.598764 | | 11 | 0.390587 | 10.628408 | | 12 | 0.401123 | 10.915106 | | 13 | 0.404409 | 11.004530 | | 14 | 0.409741 | 11.149627 | | 15 | 0.431751 | 11.748539 | | 16 | 0.432791 | 11.776835 | | 17 | 0.433538 | 11.797168 | | 18 | 0.435637 | 11.854296 | | 19 | 0.442276 | 12.034930 | | 20 | 0.448253 | 12.197596 | | 21 | 0.477174 | 12.984564 | | 22 | 0.482647 | 13.133491 | | 23 | 0.496367 | 13.506824 | | 24 | 0.501304 | 13.641167 | | 25 | 0.505170 | 13.746388 | | 26 | 0.505301 | 13.749944 | | 27 | 0.507051 | 13.797571 | | 28 | 0.511132 | 13.908621 | | 29 | 0.516043 | 14.042241 | | 30 | 0.521382 | 14.187520 | | 31 | 0.521879 | 14.201061 | | 32 | 0.526691 | 14.331985 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 4.278600 eV -------------------------------- 8 -> 11 = -0.411652 8 -> 13 = 0.544428 8 -> 19 = 0.132255 8 -> 24 = -0.108608 -------------------------------- Excitation n. 2: 6.312157 eV -------------------------------- 7 -> 11 = -0.389803 7 -> 13 = 0.551843 7 -> 19 = 0.145836 7 -> 24 = -0.143192 -------------------------------- Excitation n. 3: 7.603187 eV -------------------------------- 8 -> 9 = -0.587721 8 -> 14 = -0.324886 8 -> 17 = 0.163307 8 -> 27 = 0.079640 -------------------------------- Excitation n. 4: 8.549380 eV -------------------------------- 8 -> 12 = 0.636404 8 -> 16 = -0.086151 8 -> 20 = -0.258622 -------------------------------- Excitation n. 5: 8.642239 eV -------------------------------- 8 -> 10 = -0.593578 8 -> 15 = -0.326120 8 -> 18 = -0.113911 8 -> 22 = 0.105285 8 -> 25 = 0.071011 -------------------------------- Excitation n. 6: 8.843246 eV -------------------------------- 8 -> 11 = -0.552994 8 -> 13 = -0.410934 8 -> 19 = 0.082248 8 -> 24 = 0.116057 -------------------------------- Excitation n. 7: 9.056126 eV -------------------------------- 6 -> 11 = -0.394331 6 -> 13 = 0.547951 6 -> 19 = 0.131992 6 -> 24 = -0.128127 -------------------------------- Excitation n. 8: 9.947233 eV -------------------------------- 8 -> 9 = -0.278056 8 -> 14 = 0.145514 8 -> 16 = 0.176819 8 -> 17 = -0.555682 8 -> 27 = -0.142515 8 -> 31 = -0.136576 -------------------------------- Excitation n. 9: 10.555624 eV -------------------------------- 8 -> 9 = -0.249940 8 -> 12 = 0.109486 8 -> 14 = 0.562578 8 -> 17 = 0.274248 8 -> 26 = -0.144428 -------------------------------- Excitation n. 10: 10.598764 eV -------------------------------- 5 -> 11 = -0.396816 5 -> 13 = 0.538035 5 -> 19 = 0.127469 5 -> 24 = -0.104915 8 -> 19 = 0.088337 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 12.000219 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 4.278600 3.873934 -0.404666 1.026995 2 6.312157 5.749593 -0.562565 1.032848 3 7.603187 7.556726 -0.046461 1.002015 4 8.549380 8.479530 -0.069850 1.005155 5 8.642239 8.609200 -0.033039 1.001650 6 8.843246 8.820503 -0.022743 1.001708 7 9.056126 8.538993 -0.517133 1.032384 8 9.947233 9.861166 -0.086068 1.004087 9 10.555624 10.538508 -0.017116 1.000807 10 10.598764 10.147862 -0.450901 1.030467 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@BSE@G0W0 correlation energy (singlet) = -0.4122717401 Tr@BSE@G0W0 correlation energy (triplet) = -0.1061029677 Tr@BSE@G0W0 correlation energy = -0.5183747078 Tr@BSE@G0W0 total energy = -114.4327479544 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 2353.762 seconds Total CPU time for QuAcK = 2786.911 seconds